Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10408. 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 19-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65605 0.72992 -0.64525 C 0.65604 -0.72995 -0.64521 C 1.80165 -1.41359 -0.05872 C 2.85285 -0.72401 0.44649 C 2.85286 0.72398 0.44646 C 1.80168 1.41356 -0.05878 C -0.48501 1.41331 -0.99097 C -0.48507 -1.41331 -0.99088 H 1.7839 -2.50334 -0.05886 H 3.7196 -1.23184 0.86831 H 3.71962 1.23181 0.86827 H 1.78396 2.50331 -0.05896 H -0.60129 2.46571 -0.75864 H -0.60137 -2.46571 -0.75852 S -1.81087 -0.00002 0.37056 O -1.42202 0.00015 1.74035 O -3.12569 -0.00005 -0.18069 H -1.17751 -1.09231 -1.76332 H -1.17752 1.09228 -1.76333 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 0.656050 0.729923 -0.645247 2 6 0 0.656036 -0.729950 -0.645209 3 6 0 1.801652 -1.413592 -0.058718 4 6 0 2.852847 -0.724011 0.446487 5 6 0 2.852860 0.723980 0.446459 6 6 0 1.801684 1.413563 -0.058777 7 6 0 -0.485012 1.413306 -0.990974 8 6 0 -0.485071 -1.413308 -0.990883 9 1 0 1.783903 -2.503340 -0.058855 10 1 0 3.719596 -1.231843 0.868312 11 1 0 3.719618 1.231810 0.868269 12 1 0 1.783958 2.503312 -0.058957 13 1 0 -0.601292 2.465713 -0.758636 14 1 0 -0.601370 -2.465709 -0.758515 15 16 0 -1.810872 -0.000015 0.370556 16 8 0 -1.422023 0.000154 1.740348 17 8 0 -3.125693 -0.000046 -0.180685 18 1 0 -1.177507 -1.092313 -1.763317 19 1 0 -1.177515 1.092284 -1.763329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459873 0.000000 3 C 2.500215 1.457317 0.000000 4 C 2.851618 2.453123 1.354904 0.000000 5 C 2.453127 2.851611 2.435047 1.447991 0.000000 6 C 1.457322 2.500212 2.827155 2.435048 1.354902 7 C 1.374250 2.452568 3.753570 4.216126 3.699023 8 C 2.452562 1.374261 2.469420 3.699035 4.216128 9 H 3.474176 2.181927 1.089893 2.136358 3.437093 10 H 3.940140 3.453700 2.137973 1.089534 2.180467 11 H 3.453704 3.940134 3.396476 2.180465 1.089534 12 H 2.181931 3.474174 3.916944 3.437093 2.136357 13 H 2.146330 3.435986 4.616604 4.853631 4.051796 14 H 3.435986 2.146338 2.714992 4.051809 4.853636 15 S 2.765930 2.765903 3.902923 4.720192 4.720204 16 O 3.246847 3.246885 3.953150 4.524710 4.524677 17 O 3.879466 3.879435 5.127545 6.054784 6.054801 18 H 2.816479 2.177924 3.447356 4.611142 4.942255 19 H 2.177929 2.816494 4.249770 4.942270 4.611153 6 7 8 9 10 6 C 0.000000 7 C 2.469407 0.000000 8 C 3.753568 2.826614 0.000000 9 H 3.916943 4.621357 2.684230 0.000000 10 H 3.396477 5.304007 4.600952 2.494644 0.000000 11 H 2.137971 4.600939 5.304008 4.307888 2.463653 12 H 1.089893 2.684212 4.621352 5.006652 4.307889 13 H 2.714980 1.084003 3.887705 5.556108 5.915146 14 H 4.616606 3.887716 1.084006 2.486055 4.779094 15 S 3.902959 2.368363 2.368261 4.401527 5.687815 16 O 3.953083 3.214826 3.214868 4.447761 5.358592 17 O 5.127592 3.102794 3.102679 5.512300 7.033897 18 H 4.249759 2.711861 1.085891 3.696774 5.561165 19 H 3.447368 1.085886 2.711852 4.960216 6.025678 11 12 13 14 15 11 H 0.000000 12 H 2.494643 0.000000 13 H 4.779079 2.486037 0.000000 14 H 5.915151 5.556108 4.931422 0.000000 15 S 5.687832 4.401583 2.969507 2.969401 0.000000 16 O 5.358542 4.447652 3.605205 3.605311 1.423915 17 O 7.033922 5.512376 3.575835 3.575694 1.425700 18 H 6.025664 4.960205 3.741785 1.796602 2.479452 19 H 5.561177 3.696783 1.796593 3.741779 2.479460 16 17 18 19 16 O 0.000000 17 O 2.567656 0.000000 18 H 3.678171 2.737371 0.000000 19 H 3.678082 2.737397 2.184597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0051054 0.7010926 0.6546165 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239754829480 1.379354568094 -1.219340118066 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 1.239728373314 -1.379405590700 -1.219268308473 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 3.404628866766 -2.671301743638 -0.110960939071 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 5.391099529024 -1.368182507197 0.843738151894 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 5.391124095464 1.368123925687 0.843685239562 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 3.404689338002 2.671246941580 -0.111072432913 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 -0.916539851163 2.670761281964 -1.872669464810 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 -0.916651345005 -2.670765061416 -1.872497499732 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 3.371088117633 -4.730627017498 -0.111219831551 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 7.029017764977 -2.327845908712 1.640871877898 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 7.029059338952 2.327783547750 1.640790619674 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 3.371192052570 4.730574105166 -0.111412583617 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 -1.136277205895 4.659522292296 -1.433614274548 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.136424604533 -4.659514733391 -1.433385617686 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.422052141711 -0.000028345892 0.700249356898 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.687234024664 0.000291017824 3.288781095915 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.906703745478 -0.000086927402 -0.341445166320 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -2.225165749556 -2.064172421391 -3.332186215462 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.225180867365 2.064117619333 -3.332208892175 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7077979801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400171372127E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.63D-05 Max=8.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.97D-06 Max=8.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=8.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10951 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85896 -0.78218 -0.73673 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55494 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39892 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02778 0.04671 Alpha virt. eigenvalues -- 0.08205 0.10206 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17581 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22060 0.28957 0.29299 Alpha virt. eigenvalues -- 0.30126 0.30216 0.33746 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10951 -1.09180 -1.03167 -0.99734 1 1 C 1S 0.06063 0.41302 -0.05957 -0.25032 -0.30074 2 1PX -0.02542 0.02947 -0.00345 0.18554 -0.00027 3 1PY -0.01003 -0.06033 0.00581 0.02706 -0.20440 4 1PZ 0.00349 0.03334 0.00417 0.06585 -0.01896 5 2 C 1S 0.06063 0.41301 -0.05958 -0.25031 0.30074 6 1PX -0.02542 0.02947 -0.00345 0.18554 0.00026 7 1PY 0.01003 0.06033 -0.00580 -0.02706 -0.20440 8 1PZ 0.00349 0.03333 0.00417 0.06585 0.01897 9 3 C 1S 0.01805 0.32676 -0.04898 0.17461 0.38233 10 1PX -0.00965 -0.01726 -0.00022 0.15221 -0.03734 11 1PY 0.00712 0.11650 -0.01663 0.06354 0.00331 12 1PZ -0.00276 -0.00814 0.00171 0.06944 -0.01755 13 4 C 1S 0.00847 0.29621 -0.04779 0.38777 0.17279 14 1PX -0.00569 -0.09897 0.01416 -0.03796 -0.07633 15 1PY 0.00161 0.04477 -0.00722 0.06444 -0.11990 16 1PZ -0.00227 -0.04783 0.00738 -0.01980 -0.03666 17 5 C 1S 0.00847 0.29621 -0.04779 0.38776 -0.17279 18 1PX -0.00569 -0.09898 0.01416 -0.03796 0.07632 19 1PY -0.00161 -0.04477 0.00722 -0.06444 -0.11990 20 1PZ -0.00227 -0.04783 0.00738 -0.01980 0.03667 21 6 C 1S 0.01805 0.32676 -0.04898 0.17460 -0.38233 22 1PX -0.00965 -0.01726 -0.00022 0.15221 0.03734 23 1PY -0.00712 -0.11650 0.01663 -0.06354 0.00331 24 1PZ -0.00276 -0.00814 0.00171 0.06944 0.01755 25 7 C 1S 0.06745 0.19935 -0.05040 -0.31641 -0.30273 26 1PX -0.00850 0.08852 0.00021 -0.05478 -0.09979 27 1PY -0.02721 -0.06519 0.01343 0.07969 -0.00182 28 1PZ 0.01847 0.02935 0.00667 -0.00871 -0.03429 29 8 C 1S 0.06745 0.19934 -0.05041 -0.31641 0.30273 30 1PX -0.00850 0.08852 0.00022 -0.05479 0.09979 31 1PY 0.02722 0.06519 -0.01343 -0.07968 -0.00182 32 1PZ 0.01847 0.02934 0.00667 -0.00870 0.03428 33 9 H 1S 0.00608 0.09961 -0.01538 0.04583 0.17473 34 10 H 1S 0.00150 0.08383 -0.01416 0.14412 0.06973 35 11 H 1S 0.00150 0.08383 -0.01416 0.14412 -0.06974 36 12 H 1S 0.00608 0.09961 -0.01537 0.04583 -0.17473 37 13 H 1S 0.02306 0.06507 -0.01685 -0.10629 -0.14077 38 14 H 1S 0.02306 0.06507 -0.01686 -0.10629 0.14078 39 15 S 1S 0.63390 -0.02776 -0.00744 -0.02249 0.00001 40 1PX -0.15144 0.12071 0.30232 -0.09624 0.00001 41 1PY 0.00002 0.00000 0.00004 0.00001 -0.04851 42 1PZ 0.14319 0.00141 0.36670 0.07492 0.00000 43 1D 0 0.04156 0.00557 0.07698 0.00422 0.00000 44 1D+1 0.07308 -0.01518 -0.00933 0.01605 0.00000 45 1D-1 0.00001 0.00000 0.00001 0.00000 0.00366 46 1D+2 0.05203 -0.01258 -0.04376 0.00717 0.00000 47 1D-2 0.00001 0.00000 0.00000 0.00000 -0.00447 48 16 O 1S 0.44565 0.02139 0.58784 0.06681 0.00000 49 1PX -0.09693 0.01911 -0.02874 -0.02635 0.00000 50 1PY -0.00003 0.00000 -0.00002 0.00000 -0.01147 51 1PZ -0.24612 -0.00876 -0.18222 -0.00622 0.00000 52 17 O 1S 0.42851 -0.15826 -0.57017 0.08781 -0.00001 53 1PX 0.22779 -0.04860 -0.17942 0.00866 0.00000 54 1PY 0.00001 0.00000 0.00000 0.00000 -0.01146 55 1PZ 0.12380 -0.03187 -0.04362 0.03045 0.00000 56 18 H 1S 0.03842 0.06964 -0.03631 -0.14305 0.09384 57 19 H 1S 0.03842 0.06964 -0.03630 -0.14305 -0.09384 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85896 -0.78218 -0.73673 -0.73124 1 1 C 1S -0.13121 -0.19801 -0.20642 0.21131 -0.02961 2 1PX 0.15856 -0.21372 0.04182 0.13360 0.03347 3 1PY -0.08667 0.07074 0.31045 0.12601 -0.04752 4 1PZ 0.05867 -0.08264 0.03362 0.06278 0.05924 5 2 C 1S 0.13119 -0.19802 -0.20642 -0.21133 -0.02951 6 1PX -0.15857 -0.21372 0.04182 -0.13358 0.03354 7 1PY -0.08667 -0.07073 -0.31045 0.12603 0.04747 8 1PZ -0.05867 -0.08264 0.03363 -0.06275 0.05927 9 3 C 1S -0.28203 -0.18684 0.29076 -0.12658 0.03967 10 1PX -0.16703 0.14968 0.01808 0.26165 0.01081 11 1PY -0.01299 -0.01753 -0.19788 0.01173 0.01224 12 1PZ -0.07694 0.07985 0.01355 0.13104 0.01554 13 4 C 1S -0.28038 0.29488 -0.10218 0.24442 -0.03388 14 1PX 0.06409 0.15316 -0.10911 0.06756 -0.05676 15 1PY 0.18574 0.11617 -0.20261 -0.15085 -0.03123 16 1PZ 0.03184 0.07639 -0.05054 0.03385 -0.02281 17 5 C 1S 0.28040 0.29487 -0.10217 -0.24444 -0.03377 18 1PX -0.06408 0.15316 -0.10911 -0.06759 -0.05673 19 1PY 0.18574 -0.11618 0.20261 -0.15083 0.03130 20 1PZ -0.03184 0.07640 -0.05055 -0.03386 -0.02280 21 6 C 1S 0.28202 -0.18685 0.29076 0.12661 0.03961 22 1PX 0.16704 0.14966 0.01809 -0.26164 0.01094 23 1PY -0.01299 0.01753 0.19788 0.01173 -0.01224 24 1PZ 0.07695 0.07984 0.01354 -0.13104 0.01560 25 7 C 1S -0.35976 0.28081 0.16839 -0.24345 -0.08820 26 1PX -0.03078 -0.10638 -0.06140 0.20053 -0.06997 27 1PY -0.00313 0.01004 0.17414 -0.06883 -0.05492 28 1PZ -0.00224 -0.04935 -0.01184 0.08767 0.04774 29 8 C 1S 0.35976 0.28080 0.16839 0.24340 -0.08832 30 1PX 0.03078 -0.10638 -0.06141 -0.20055 -0.06988 31 1PY -0.00313 -0.01004 -0.17414 -0.06881 0.05496 32 1PZ 0.00223 -0.04935 -0.01183 -0.08764 0.04780 33 9 H 1S -0.11676 -0.07305 0.24977 -0.06685 0.00928 34 10 H 1S -0.13797 0.18817 -0.05353 0.19399 -0.04001 35 11 H 1S 0.13798 0.18816 -0.05353 -0.19401 -0.03991 36 12 H 1S 0.11676 -0.07306 0.24977 0.06686 0.00925 37 13 H 1S -0.16439 0.13490 0.18091 -0.15852 -0.06261 38 14 H 1S 0.16440 0.13490 0.18091 0.15849 -0.06270 39 15 S 1S 0.00001 0.09473 0.00693 0.00013 0.50450 40 1PX 0.00001 0.08005 -0.00410 0.00002 0.06769 41 1PY -0.06993 -0.00001 0.00000 -0.09157 0.00001 42 1PZ 0.00000 -0.07199 -0.00407 -0.00001 -0.05749 43 1D 0 0.00000 0.00158 0.00217 0.00000 -0.00670 44 1D+1 0.00000 -0.01224 -0.00061 0.00000 -0.00939 45 1D-1 0.00591 0.00000 0.00000 0.00685 0.00000 46 1D+2 0.00000 -0.01092 -0.00656 0.00000 -0.00919 47 1D-2 -0.00545 0.00000 0.00000 -0.00140 0.00000 48 16 O 1S 0.00000 -0.06134 0.00527 -0.00011 -0.49787 49 1PX 0.00000 0.01717 -0.00462 -0.00001 -0.05774 50 1PY -0.01824 0.00000 0.00000 -0.03522 -0.00003 51 1PZ 0.00000 -0.02296 0.00208 -0.00006 -0.28198 52 17 O 1S -0.00001 -0.12080 -0.02809 -0.00012 -0.49639 53 1PX 0.00000 0.02792 0.00612 0.00007 0.26850 54 1PY -0.02047 0.00000 0.00000 -0.04504 0.00001 55 1PZ 0.00000 -0.02670 -0.00337 0.00002 0.09329 56 18 H 1S 0.14827 0.19273 0.08303 0.20664 -0.02089 57 19 H 1S -0.14826 0.19274 0.08304 -0.20666 -0.02078 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55494 -0.55254 1 1 C 1S 0.09120 0.03618 -0.20625 -0.06031 0.03523 2 1PX -0.15947 0.11669 0.15307 -0.21488 0.01672 3 1PY 0.08588 0.24198 -0.08106 0.06341 -0.00549 4 1PZ -0.04434 0.09969 0.06036 0.19801 0.06006 5 2 C 1S 0.09120 0.03618 0.20625 -0.06029 -0.03528 6 1PX -0.15947 0.11670 -0.15307 -0.21488 -0.01686 7 1PY -0.08588 -0.24198 -0.08107 -0.06339 -0.00558 8 1PZ -0.04433 0.09971 -0.06034 0.19806 -0.05991 9 3 C 1S 0.01671 -0.07896 -0.18144 -0.00933 -0.01528 10 1PX -0.04767 -0.24750 0.02732 0.03367 0.01263 11 1PY -0.28503 0.10196 0.21384 0.04462 -0.11427 12 1PZ -0.00995 -0.10542 0.01296 0.17774 -0.01107 13 4 C 1S 0.03379 0.02858 0.19131 0.01653 -0.00961 14 1PX 0.29623 0.09767 0.13513 -0.17976 0.05603 15 1PY -0.14648 0.28811 -0.08706 0.01962 -0.00555 16 1PZ 0.15056 0.05450 0.06542 0.03373 0.02088 17 5 C 1S 0.03379 0.02860 -0.19131 0.01653 0.00962 18 1PX 0.29624 0.09767 -0.13512 -0.17973 -0.05615 19 1PY 0.14648 -0.28811 -0.08707 -0.01961 -0.00560 20 1PZ 0.15055 0.05452 -0.06541 0.03374 -0.02085 21 6 C 1S 0.01670 -0.07898 0.18144 -0.00934 0.01527 22 1PX -0.04766 -0.24749 -0.02734 0.03368 -0.01263 23 1PY 0.28502 -0.10196 0.21384 -0.04456 -0.11429 24 1PZ -0.00997 -0.10542 -0.01297 0.17772 0.01119 25 7 C 1S -0.08113 0.04420 0.01273 0.00106 -0.04273 26 1PX 0.23814 0.12637 -0.26925 0.04895 -0.05445 27 1PY -0.09847 0.28291 0.21986 -0.03977 -0.10461 28 1PZ 0.12293 0.14865 -0.07487 0.26592 0.07976 29 8 C 1S -0.08113 0.04420 -0.01272 0.00103 0.04272 30 1PX 0.23814 0.12635 0.26926 0.04892 0.05449 31 1PY 0.09847 -0.28292 0.21984 0.03985 -0.10459 32 1PZ 0.12293 0.14867 0.07487 0.26601 -0.07957 33 9 H 1S 0.19059 -0.09615 -0.24197 -0.03786 0.07536 34 10 H 1S 0.25359 -0.00764 0.21497 -0.09182 0.03389 35 11 H 1S 0.25360 -0.00763 -0.21496 -0.09179 -0.03396 36 12 H 1S 0.19058 -0.09616 0.24198 -0.03782 -0.07538 37 13 H 1S -0.09785 0.20743 0.16456 0.00655 -0.07725 38 14 H 1S -0.09785 0.20744 -0.16455 0.00650 0.07725 39 15 S 1S 0.02243 0.01769 0.00000 0.06097 0.00002 40 1PX -0.01032 -0.08507 0.00000 0.34075 0.00012 41 1PY 0.00000 -0.00002 0.07802 -0.00022 0.57676 42 1PZ 0.05236 0.11604 0.00000 -0.06294 -0.00007 43 1D 0 -0.00614 -0.00691 0.00000 0.01579 0.00000 44 1D+1 -0.00178 -0.00398 0.00000 0.03656 0.00002 45 1D-1 0.00000 0.00000 -0.00012 -0.00001 0.03165 46 1D+2 0.00763 0.00209 0.00000 -0.01322 -0.00001 47 1D-2 0.00000 0.00000 -0.00734 0.00002 -0.03646 48 16 O 1S -0.07524 -0.11327 -0.00001 -0.08088 -0.00005 49 1PX -0.02533 -0.09338 0.00000 0.27967 0.00009 50 1PY -0.00001 -0.00003 0.05231 -0.00022 0.52313 51 1PZ -0.05539 -0.07520 -0.00001 -0.23667 -0.00018 52 17 O 1S 0.00107 -0.04713 0.00000 0.25073 0.00009 53 1PX -0.01100 0.00065 -0.00001 -0.22693 -0.00008 54 1PY 0.00000 -0.00001 0.06694 -0.00021 0.52592 55 1PZ 0.04999 0.11841 0.00000 -0.28918 -0.00015 56 18 H 1S -0.18431 -0.16303 -0.11141 -0.14588 0.00817 57 19 H 1S -0.18431 -0.16303 0.11140 -0.14585 -0.00827 16 17 18 19 20 O O O O O Eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51225 1 1 C 1S -0.00995 -0.04518 -0.03334 -0.02224 0.05425 2 1PX -0.14113 -0.18395 -0.21293 0.08035 -0.03431 3 1PY 0.03855 0.01183 0.16587 0.02761 -0.26629 4 1PZ -0.19182 -0.05710 -0.03127 0.10885 0.14954 5 2 C 1S -0.00995 0.04517 -0.03334 0.02223 0.05425 6 1PX -0.14115 0.18391 -0.21296 -0.08035 -0.03433 7 1PY -0.03856 0.01179 -0.16587 0.02753 0.26631 8 1PZ -0.19182 0.05708 -0.03127 -0.10889 0.14949 9 3 C 1S -0.02034 0.05665 -0.01015 0.06311 -0.04856 10 1PX 0.20076 0.02374 0.08490 0.07427 0.08904 11 1PY 0.04799 0.44862 0.03079 -0.09148 0.09204 12 1PZ 0.03047 -0.00963 0.08713 -0.00092 0.17912 13 4 C 1S 0.02482 0.03355 0.03441 -0.05289 -0.02398 14 1PX -0.15381 -0.24589 -0.18152 -0.08169 -0.02167 15 1PY -0.04242 0.02370 0.07920 0.01510 -0.33743 16 1PZ -0.12620 -0.12673 -0.04853 -0.05505 0.11575 17 5 C 1S 0.02482 -0.03354 0.03441 0.05290 -0.02396 18 1PX -0.15384 0.24585 -0.18154 0.08169 -0.02162 19 1PY 0.04241 0.02369 -0.07920 0.01500 0.33744 20 1PZ -0.12622 0.12671 -0.04854 0.05502 0.11576 21 6 C 1S -0.02033 -0.05666 -0.01015 -0.06310 -0.04858 22 1PX 0.20077 -0.02371 0.08491 -0.07429 0.08900 23 1PY -0.04803 0.44862 -0.03082 -0.09146 -0.09205 24 1PZ 0.03047 0.00962 0.08713 0.00089 0.17912 25 7 C 1S 0.05296 -0.02351 0.01190 -0.03743 0.03082 26 1PX 0.18523 0.12698 0.20294 0.07029 -0.06648 27 1PY -0.01385 -0.05517 -0.09453 0.42034 0.23921 28 1PZ -0.05403 0.10497 0.11683 0.28113 0.17074 29 8 C 1S 0.05296 0.02352 0.01190 0.03743 0.03083 30 1PX 0.18526 -0.12693 0.20296 -0.07024 -0.06650 31 1PY 0.01380 -0.05515 0.09455 0.42039 -0.23910 32 1PZ -0.05402 -0.10496 0.11683 -0.28120 0.17067 33 9 H 1S -0.04902 -0.29414 -0.03137 0.09095 -0.09255 34 10 H 1S -0.09850 -0.16705 -0.12984 -0.09933 0.12592 35 11 H 1S -0.09853 0.16702 -0.12985 0.09929 0.12597 36 12 H 1S -0.04904 0.29414 -0.03139 -0.09093 -0.09258 37 13 H 1S -0.00570 -0.03563 -0.06111 0.31141 0.21916 38 14 H 1S -0.00568 0.03561 -0.06112 -0.31147 0.21908 39 15 S 1S -0.07984 0.00000 -0.00587 0.00000 -0.03609 40 1PX -0.13688 0.00000 -0.19343 0.00002 -0.12170 41 1PY 0.00002 0.11496 -0.00001 0.03336 0.00002 42 1PZ 0.35738 0.00000 -0.17335 0.00001 0.03170 43 1D 0 0.01775 0.00000 -0.05808 0.00001 -0.03504 44 1D+1 -0.07113 0.00000 -0.00333 0.00000 -0.03543 45 1D-1 0.00000 0.01123 -0.00001 0.01415 0.00000 46 1D+2 -0.01185 0.00000 0.03434 0.00000 0.00834 47 1D-2 -0.00001 -0.00573 0.00000 -0.00168 -0.00001 48 16 O 1S -0.23868 -0.00001 0.22811 -0.00002 0.03852 49 1PX -0.35532 -0.00001 0.00646 0.00000 -0.10507 50 1PY -0.00006 0.12181 0.00006 0.05770 0.00005 51 1PZ -0.23606 -0.00003 0.42063 -0.00005 0.15293 52 17 O 1S 0.08192 0.00000 -0.23878 0.00002 -0.06657 53 1PX -0.32905 -0.00001 0.39133 -0.00003 0.04162 54 1PY 0.00002 0.10450 0.00001 0.01960 0.00004 55 1PZ 0.29993 0.00000 0.13815 -0.00002 0.18712 56 18 H 1S -0.04741 0.10688 -0.12565 0.26477 -0.10455 57 19 H 1S -0.04739 -0.10690 -0.12565 -0.26475 -0.10462 21 22 23 24 25 O O O O O Eigenvalues -- -0.48192 -0.46679 -0.44362 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0.000000 6.672771 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824293 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824294 Mulliken charges: 1 1 C 0.051255 2 C 0.051217 3 C -0.172178 4 C -0.125510 5 C -0.125504 6 C -0.172185 7 C -0.412569 8 C -0.412545 9 H 0.155487 10 H 0.150228 11 H 0.150228 12 H 0.155489 13 H 0.165881 14 H 0.165878 15 S 1.339990 16 O -0.643804 17 O -0.672771 18 H 0.175707 19 H 0.175706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051255 2 C 0.051217 3 C -0.016691 4 C 0.024718 5 C 0.024724 6 C -0.016697 7 C -0.070981 8 C -0.070960 15 S 1.339990 16 O -0.643804 17 O -0.672771 APT charges: 1 1 C 0.051255 2 C 0.051217 3 C -0.172178 4 C -0.125510 5 C -0.125504 6 C -0.172185 7 C -0.412569 8 C -0.412545 9 H 0.155487 10 H 0.150228 11 H 0.150228 12 H 0.155489 13 H 0.165881 14 H 0.165878 15 S 1.339990 16 O -0.643804 17 O -0.672771 18 H 0.175707 19 H 0.175706 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051255 2 C 0.051217 3 C -0.016691 4 C 0.024718 5 C 0.024724 6 C -0.016697 7 C -0.070981 8 C -0.070960 15 S 1.339990 16 O -0.643804 17 O -0.672771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2232 Y= -0.0004 Z= -1.9525 Tot= 3.7685 N-N= 3.377077979801D+02 E-N=-6.035147027099D+02 KE=-3.434116411075D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179085 -0.911267 2 O -1.109514 -1.101024 3 O -1.091803 -0.871283 4 O -1.031667 -1.024888 5 O -0.997341 -1.002869 6 O -0.910151 -0.910249 7 O -0.858959 -0.859468 8 O -0.782180 -0.777059 9 O -0.736728 -0.735604 10 O -0.731243 -0.607847 11 O -0.640869 -0.624417 12 O -0.619890 -0.575836 13 O -0.601202 -0.606874 14 O -0.554938 -0.472056 15 O -0.552544 -0.403007 16 O -0.541591 -0.426846 17 O -0.537177 -0.519990 18 O -0.532713 -0.426714 19 O -0.521921 -0.533821 20 O -0.512247 -0.481289 21 O -0.481920 -0.442149 22 O -0.466788 -0.448288 23 O -0.443616 -0.438851 24 O -0.435129 -0.269254 25 O -0.431649 -0.268673 26 O -0.415207 -0.381851 27 O -0.398915 -0.404894 28 O -0.329454 -0.291595 29 O -0.329422 -0.352619 30 V -0.054832 -0.293553 31 V -0.015579 -0.176763 32 V 0.016257 -0.263508 33 V 0.027779 -0.230631 34 V 0.046714 -0.097479 35 V 0.082050 -0.238587 36 V 0.102061 -0.037300 37 V 0.130762 -0.214241 38 V 0.134059 -0.206940 39 V 0.148546 -0.229279 40 V 0.159649 -0.195994 41 V 0.169943 -0.217910 42 V 0.175805 -0.197582 43 V 0.183567 -0.207581 44 V 0.196624 -0.235355 45 V 0.197517 -0.222734 46 V 0.201921 -0.240595 47 V 0.204241 -0.244138 48 V 0.208174 -0.268422 49 V 0.213878 -0.230369 50 V 0.215099 -0.230320 51 V 0.215315 -0.232405 52 V 0.220599 -0.224986 53 V 0.289570 -0.077327 54 V 0.292985 -0.123734 55 V 0.301258 -0.085637 56 V 0.302164 -0.106757 57 V 0.337460 -0.036250 Total kinetic energy from orbitals=-3.434116411075D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.033 0.002 83.319 27.307 0.001 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025550 0.000024085 -0.000012640 2 6 -0.000033179 -0.000026197 -0.000014129 3 6 0.000012619 -0.000002010 0.000012311 4 6 -0.000006361 -0.000013808 -0.000002089 5 6 -0.000004670 0.000012878 -0.000001445 6 6 0.000011361 0.000002693 0.000011111 7 6 0.000047847 0.000002287 -0.000024920 8 6 0.000058030 -0.000002632 -0.000027884 9 1 0.000000163 -0.000000247 -0.000000157 10 1 0.000000465 -0.000000079 -0.000000259 11 1 0.000000454 0.000000193 -0.000000209 12 1 0.000000151 0.000000022 -0.000000157 13 1 -0.000003107 -0.000001276 0.000000790 14 1 -0.000004017 0.000002882 0.000001926 15 16 -0.000036666 0.000004072 0.000030878 16 8 0.000001645 -0.000002079 0.000005131 17 8 -0.000005754 -0.000000596 0.000000303 18 1 -0.000007294 0.000002666 0.000012018 19 1 -0.000006138 -0.000002854 0.000009422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058030 RMS 0.000015788 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 0.2443 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 0.701733 0.727128 -0.663472 2 6 0 0.701719 -0.727156 -0.663434 3 6 0 1.843991 -1.412915 -0.080197 4 6 0 2.896791 -0.722828 0.426070 5 6 0 2.896804 0.722796 0.426042 6 6 0 1.844022 1.412885 -0.080256 7 6 0 -0.453773 1.404620 -0.998469 8 6 0 -0.453833 -1.404622 -0.998376 9 1 0 1.826518 -2.502531 -0.080188 10 1 0 3.762696 -1.232250 0.847637 11 1 0 3.762718 1.232216 0.847594 12 1 0 1.826573 2.502502 -0.080290 13 1 0 -0.571967 2.455378 -0.758826 14 1 0 -0.572043 -2.455375 -0.758706 15 16 0 -1.759078 -0.000015 0.341533 16 8 0 -1.379525 0.000152 1.716155 17 8 0 -3.080144 -0.000047 -0.199103 18 1 0 -1.125727 -1.095267 -1.794397 19 1 0 -1.125735 1.095235 -1.794412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454284 0.000000 3 C 2.494944 1.454377 0.000000 4 C 2.847411 2.450587 1.356803 0.000000 5 C 2.450591 2.847405 2.434328 1.445624 0.000000 6 C 1.454382 2.494940 2.825800 2.434329 1.356801 7 C 1.380729 2.447832 3.749859 4.216826 3.704116 8 C 2.447826 1.380742 2.474492 3.704128 4.216828 9 H 3.469302 2.181124 1.089756 2.137551 3.435770 10 H 3.936001 3.450802 2.138912 1.089505 2.179384 11 H 3.450806 3.935995 3.396914 2.179383 1.089505 12 H 2.181128 3.469300 3.915455 3.435771 2.137550 13 H 2.149012 3.429271 4.610974 4.851521 4.054395 14 H 3.429271 2.149020 2.717410 4.054408 4.851525 15 S 2.755788 2.755761 3.893102 4.712401 4.712413 16 O 3.243880 3.243917 3.951543 4.524809 4.524775 17 O 3.879048 3.879018 5.124201 6.052851 6.052868 18 H 2.817752 2.180400 3.443632 4.609754 4.941301 19 H 2.180406 2.817767 4.248366 4.941316 4.609766 6 7 8 9 10 6 C 0.000000 7 C 2.474479 0.000000 8 C 3.749857 2.809242 0.000000 9 H 3.915455 4.616145 2.692298 0.000000 10 H 3.396915 5.304696 4.606147 2.494646 0.000000 11 H 2.138911 4.606133 5.304698 4.307898 2.464466 12 H 1.089757 2.692280 4.616140 5.005033 4.307899 13 H 2.717398 1.084200 3.869230 5.549247 5.913427 14 H 4.610976 3.869242 1.084203 2.493131 4.781876 15 S 3.893138 2.339322 2.339219 4.392827 5.680188 16 O 3.951476 3.193545 3.193584 4.446232 5.358691 17 O 5.124248 3.083812 3.083696 5.509255 7.031248 18 H 4.248354 2.708221 1.086642 3.692513 5.558398 19 H 3.443645 1.086636 2.708212 4.959665 6.024481 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 4.781862 2.493115 0.000000 14 H 5.913432 5.549247 4.910753 0.000000 15 S 5.680204 4.392882 2.940915 2.940811 0.000000 16 O 5.358641 4.446125 3.578522 3.578628 1.426060 17 O 7.031273 5.509331 3.554343 3.554203 1.427411 18 H 6.024466 4.959655 3.739804 1.796974 2.482521 19 H 5.558411 3.692524 1.796966 3.739798 2.482530 16 17 18 19 16 O 0.000000 17 O 2.561312 0.000000 18 H 3.686236 2.750312 0.000000 19 H 3.686150 2.750339 2.190502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0205594 0.7029468 0.6560691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9987414900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.082142 -0.000001 -0.037863 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) = 0.370614785737E-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=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.07D-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=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.00D-05 Max=1.05D-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=4.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.63D-08 Max=8.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.60D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.08D-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 0.001019304 -0.000945914 0.000623785 2 6 0.001011685 0.000943806 0.000622305 3 6 -0.000508859 0.000136867 -0.000479131 4 6 0.000223982 0.000511662 -0.000005015 5 6 0.000225641 -0.000512607 -0.000004342 6 6 -0.000510144 -0.000136200 -0.000480308 7 6 -0.003496165 -0.001995155 0.002741634 8 6 -0.003486088 0.001995044 0.002738954 9 1 -0.000017997 0.000016334 -0.000015669 10 1 -0.000014442 -0.000004686 -0.000004768 11 1 -0.000014452 0.000004802 -0.000004718 12 1 -0.000018012 -0.000016562 -0.000015669 13 1 -0.000223982 -0.000203598 0.000294601 14 1 -0.000224854 0.000205181 0.000295712 15 16 0.004977337 0.000004449 -0.005349752 16 8 -0.000312770 -0.000002539 -0.001230797 17 8 0.000658439 -0.000000662 0.000506437 18 1 0.000355098 -0.000208914 -0.000115287 19 1 0.000356277 0.000208694 -0.000117970 ------------------------------------------------------------------- Cartesian Forces: Max 0.005349752 RMS 0.001389476 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 = 0.000004776 at pt 43 Maximum DWI gradient std dev = 0.055397423 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.24422 # 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 0.704689 0.723827 -0.661236 2 6 0 0.704673 -0.723855 -0.661199 3 6 0 1.842531 -1.412167 -0.081888 4 6 0 2.897400 -0.721223 0.425900 5 6 0 2.897415 0.721190 0.425872 6 6 0 1.842563 1.412137 -0.081949 7 6 0 -0.466873 1.395770 -0.986255 8 6 0 -0.466918 -1.395781 -0.986169 9 1 0 1.825541 -2.501618 -0.081135 10 1 0 3.762044 -1.232695 0.847457 11 1 0 3.762067 1.232661 0.847414 12 1 0 1.825596 2.501588 -0.081238 13 1 0 -0.583944 2.445767 -0.742087 14 1 0 -0.584014 -2.445765 -0.741952 15 16 0 -1.751132 -0.000006 0.332996 16 8 0 -1.380550 0.000143 1.712385 17 8 0 -3.078149 -0.000049 -0.197488 18 1 0 -1.115032 -1.100643 -1.807311 19 1 0 -1.115016 1.100598 -1.807358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447682 0.000000 3 C 2.488533 1.450550 0.000000 4 C 2.842185 2.447416 1.359412 0.000000 5 C 2.447418 2.842182 2.433477 1.442413 0.000000 6 C 1.450552 2.488531 2.824304 2.433478 1.359412 7 C 1.389138 2.443562 3.746430 4.218315 3.710471 8 C 2.443559 1.389142 2.480232 3.710473 4.218313 9 H 3.463570 2.180197 1.089584 2.139106 3.434015 10 H 3.930846 3.447098 2.140193 1.089460 2.177839 11 H 3.447100 3.930843 3.397548 2.177839 1.089460 12 H 2.180199 3.463569 3.913792 3.434016 2.139106 13 H 2.152253 3.422511 4.605139 4.849101 4.056865 14 H 3.422511 2.152257 2.718847 4.056867 4.849099 15 S 2.746541 2.746518 3.883393 4.705065 4.705076 16 O 3.241298 3.241331 3.949973 4.525071 4.525042 17 O 3.879294 3.879261 5.120599 6.051107 6.051126 18 H 2.820205 2.183315 3.438213 4.607689 4.940233 19 H 2.183318 2.820209 4.247154 4.940239 4.607696 6 7 8 9 10 6 C 0.000000 7 C 2.480229 0.000000 8 C 3.746428 2.791551 0.000000 9 H 3.913792 4.611295 2.701358 0.000000 10 H 3.397549 5.306136 4.612256 2.494493 0.000000 11 H 2.140192 4.612254 5.306134 4.307804 2.465355 12 H 1.089584 2.701353 4.611292 5.003206 4.307804 13 H 2.718844 1.084351 3.851073 5.542481 5.911459 14 H 4.605137 3.851078 1.084352 2.499151 4.783930 15 S 3.883423 2.310397 2.310323 4.384308 5.672681 16 O 3.949913 3.172576 3.172621 4.444608 5.358569 17 O 5.120647 3.064184 3.064084 5.506139 7.028483 18 H 4.247152 2.706717 1.086936 3.686378 5.554376 19 H 3.438222 1.086934 2.706712 4.960109 6.023124 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 4.783927 2.499144 0.000000 14 H 5.911457 5.542479 4.891532 0.000000 15 S 5.672694 4.384353 2.915465 2.915376 0.000000 16 O 5.358524 4.444512 3.555290 3.555377 1.428301 17 O 7.028510 5.506216 3.535486 3.535347 1.429121 18 H 6.023119 4.960109 3.740826 1.796197 2.489366 19 H 5.554385 3.686389 1.796196 3.740822 2.489396 16 17 18 19 16 O 0.000000 17 O 2.555280 0.000000 18 H 3.697362 2.767068 0.000000 19 H 3.697310 2.767128 2.201241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0358459 0.7046556 0.6574803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2737123595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= -0.000061 0.000000 0.000052 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) = 0.265098310336E-02 A.U. after 17 cycles NFock= 16 Conv=0.37D-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=3.56D-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=5.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=8.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.46D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.41D-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 0.002094689 -0.001964237 0.001436916 2 6 0.002094593 0.001963986 0.001436632 3 6 -0.001049750 0.000382282 -0.001111194 4 6 0.000480993 0.001121398 -0.000036123 5 6 0.000480918 -0.001121414 -0.000036221 6 6 -0.001049876 -0.000382345 -0.001111377 7 6 -0.007946443 -0.004931682 0.006661049 8 6 -0.007944362 0.004930448 0.006661125 9 1 -0.000045635 0.000042346 -0.000038863 10 1 -0.000035683 -0.000017421 -0.000004071 11 1 -0.000035675 0.000017423 -0.000004106 12 1 -0.000045637 -0.000042350 -0.000038896 13 1 -0.000533785 -0.000451125 0.000722038 14 1 -0.000533520 0.000451069 0.000722033 15 16 0.011839072 0.000004572 -0.012688243 16 8 -0.000742827 -0.000002520 -0.002852641 17 8 0.001556796 -0.000000361 0.001172073 18 1 0.000707808 -0.000389621 -0.000445163 19 1 0.000708324 0.000389552 -0.000444966 ------------------------------------------------------------------- Cartesian Forces: Max 0.012688243 RMS 0.003270209 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 = 0.000005524 at pt 69 Maximum DWI gradient std dev = 0.025858890 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 = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 0.48840 # 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 0.708089 0.720467 -0.658747 2 6 0 0.708073 -0.720495 -0.658710 3 6 0 1.840888 -1.411435 -0.083788 4 6 0 2.898159 -0.719348 0.425793 5 6 0 2.898173 0.719315 0.425765 6 6 0 1.840920 1.411405 -0.083849 7 6 0 -0.480409 1.387006 -0.974289 8 6 0 -0.480452 -1.387018 -0.974203 9 1 0 1.824594 -2.500709 -0.081916 10 1 0 3.761290 -1.233159 0.847462 11 1 0 3.761313 1.233125 0.847418 12 1 0 1.824649 2.500679 -0.082020 13 1 0 -0.594850 2.436729 -0.726978 14 1 0 -0.594915 -2.436728 -0.726845 15 16 0 -1.743367 -0.000003 0.324671 16 8 0 -1.381506 0.000140 1.708701 17 8 0 -3.076112 -0.000049 -0.195976 18 1 0 -1.102969 -1.107410 -1.820577 19 1 0 -1.102951 1.107362 -1.820628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440962 0.000000 3 C 2.481697 1.446100 0.000000 4 C 2.836494 2.443896 1.362527 0.000000 5 C 2.443898 2.836491 2.432610 1.438663 0.000000 6 C 1.446102 2.481695 2.822840 2.432611 1.362527 7 C 1.398702 2.440008 3.743352 4.220388 3.717631 8 C 2.440007 1.398706 2.486374 3.717632 4.220386 9 H 3.457642 2.179099 1.089397 2.140924 3.432035 10 H 3.925221 3.442893 2.141717 1.089404 2.175995 11 H 3.442896 3.925218 3.398364 2.175995 1.089405 12 H 2.179100 3.457641 3.912149 3.432036 2.140924 13 H 2.155889 3.416186 4.599443 4.846732 4.059499 14 H 3.416187 2.155893 2.719905 4.059499 4.846729 15 S 2.737850 2.737829 3.873741 4.698026 4.698035 16 O 3.238841 3.238872 3.948340 4.525378 4.525350 17 O 3.879881 3.879848 5.116785 6.049455 6.049474 18 H 2.823280 2.186209 3.431496 4.604975 4.938837 19 H 2.186211 2.823282 4.245838 4.938841 4.604982 6 7 8 9 10 6 C 0.000000 7 C 2.486373 0.000000 8 C 3.743350 2.774024 0.000000 9 H 3.912149 4.606918 2.711037 0.000000 10 H 3.398364 5.308112 4.618930 2.494236 0.000000 11 H 2.141717 4.618929 5.308109 4.307674 2.466285 12 H 1.089397 2.711034 4.606916 5.001388 4.307675 13 H 2.719904 1.084517 3.833438 5.536073 5.909559 14 H 4.599442 3.833443 1.084518 2.504805 4.785764 15 S 3.873768 2.281700 2.281631 4.375979 5.665266 16 O 3.948283 3.151794 3.151838 4.442931 5.358275 17 O 5.116833 3.044235 3.044138 5.503020 7.025624 18 H 4.245838 2.706639 1.087224 3.678974 5.549348 19 H 3.431504 1.087221 2.706634 4.961029 6.021427 11 12 13 14 15 11 H 0.000000 12 H 2.494236 0.000000 13 H 4.785764 2.504803 0.000000 14 H 5.909556 5.536071 4.873457 0.000000 15 S 5.665278 4.376020 2.891837 2.891757 0.000000 16 O 5.358232 4.442838 3.533883 3.533969 1.430553 17 O 7.025651 5.503098 3.518027 3.517893 1.430833 18 H 6.021424 4.961032 3.743669 1.794842 2.497709 19 H 5.549356 3.678985 1.794841 3.743666 2.497739 16 17 18 19 16 O 0.000000 17 O 2.549409 0.000000 18 H 3.709455 2.785475 0.000000 19 H 3.709407 2.785537 2.214772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0509672 0.7062894 0.6588453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5381099809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= -0.000011 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) = 0.635351737230E-03 A.U. after 17 cycles NFock= 16 Conv=0.72D-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=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=7.23D-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=9.93D-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=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003421079 -0.003019277 0.002526005 2 6 0.003421281 0.003019088 0.002525792 3 6 -0.001720985 0.000668190 -0.001954519 4 6 0.000838961 0.001945831 -0.000063068 5 6 0.000838863 -0.001945825 -0.000063151 6 6 -0.001721204 -0.000668314 -0.001954664 7 6 -0.013338381 -0.008491110 0.011296233 8 6 -0.013337020 0.008490299 0.011296154 9 1 -0.000077411 0.000072862 -0.000057221 10 1 -0.000066173 -0.000035881 0.000006832 11 1 -0.000066171 0.000035893 0.000006790 12 1 -0.000077426 -0.000072870 -0.000057259 13 1 -0.000856559 -0.000732860 0.001161322 14 1 -0.000856250 0.000732743 0.001161208 15 16 0.019768668 0.000004620 -0.021208613 16 8 -0.001173017 -0.000002894 -0.004786367 17 8 0.002703855 -0.000000261 0.001873459 18 1 0.001148866 -0.000661487 -0.000854343 19 1 0.001149023 0.000661254 -0.000854588 ------------------------------------------------------------------- Cartesian Forces: Max 0.021208613 RMS 0.005491608 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 = 0.000003350 at pt 70 Maximum DWI gradient std dev = 0.011051014 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.73262 # 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 0.711624 0.717357 -0.656056 2 6 0 0.711608 -0.717385 -0.656020 3 6 0 1.839144 -1.410738 -0.085841 4 6 0 2.899025 -0.717309 0.425714 5 6 0 2.899039 0.717276 0.425686 6 6 0 1.839175 1.410708 -0.085902 7 6 0 -0.494165 1.378204 -0.962429 8 6 0 -0.494207 -1.378217 -0.962343 9 1 0 1.823690 -2.499834 -0.082563 10 1 0 3.760453 -1.233656 0.847615 11 1 0 3.760475 1.233622 0.847571 12 1 0 1.823745 2.499804 -0.082667 13 1 0 -0.605186 2.427981 -0.712864 14 1 0 -0.605248 -2.427982 -0.712732 15 16 0 -1.735713 -0.000002 0.316450 16 8 0 -1.382377 0.000138 1.704976 17 8 0 -3.073979 -0.000049 -0.194565 18 1 0 -1.090168 -1.115126 -1.833304 19 1 0 -1.090148 1.115075 -1.833358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434742 0.000000 3 C 2.474921 1.441242 0.000000 4 C 2.830762 2.440275 1.365972 0.000000 5 C 2.440277 2.830759 2.431765 1.434585 0.000000 6 C 1.441244 2.474919 2.821446 2.431766 1.365972 7 C 1.408727 2.437062 3.740446 4.222778 3.725255 8 C 2.437061 1.408731 2.492757 3.725255 4.222775 9 H 3.451942 2.177775 1.089210 2.142915 3.429940 10 H 3.919545 3.438445 2.143391 1.089345 2.173981 11 H 3.438448 3.919542 3.399326 2.173980 1.089345 12 H 2.177776 3.451940 3.910574 3.429941 2.142915 13 H 2.159503 3.410353 4.593873 4.844450 4.062315 14 H 3.410354 2.159506 2.720813 4.062313 4.844447 15 S 2.729438 2.729417 3.864145 4.691190 4.691199 16 O 3.236312 3.236343 3.946618 4.525665 4.525638 17 O 3.880520 3.880487 5.112792 6.047808 6.047827 18 H 2.826722 2.188742 3.423723 4.601639 4.937054 19 H 2.188744 2.826723 4.244326 4.937057 4.601645 6 7 8 9 10 6 C 0.000000 7 C 2.492756 0.000000 8 C 3.740445 2.756422 0.000000 9 H 3.910574 4.602803 2.721155 0.000000 10 H 3.399326 5.310352 4.625903 2.493890 0.000000 11 H 2.143391 4.625902 5.310350 4.307549 2.467277 12 H 1.089210 2.721153 4.602801 4.999638 4.307550 13 H 2.720814 1.084730 3.815980 5.529926 5.907747 14 H 4.593872 3.815985 1.084731 2.510381 4.787529 15 S 3.864171 2.253092 2.253027 4.367806 5.657904 16 O 3.946562 3.130980 3.131023 4.441174 5.357799 17 O 5.112840 3.024010 3.023914 5.499876 7.022633 18 H 4.244326 2.707460 1.087640 3.670570 5.543455 19 H 3.423732 1.087636 2.707456 4.962187 6.019342 11 12 13 14 15 11 H 0.000000 12 H 2.493890 0.000000 13 H 4.787531 2.510381 0.000000 14 H 5.907743 5.529924 4.855963 0.000000 15 S 5.657915 4.367845 2.869265 2.869191 0.000000 16 O 5.357757 4.441083 3.513459 3.513547 1.432777 17 O 7.022660 5.499954 3.501272 3.501141 1.432512 18 H 6.019339 4.962191 3.747559 1.792881 2.506327 19 H 5.543463 3.670582 1.792880 3.747557 2.506357 16 17 18 19 16 O 0.000000 17 O 2.543574 0.000000 18 H 3.721374 2.804349 0.000000 19 H 3.721329 2.804413 2.230200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0660856 0.7078938 0.6601807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7998121573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.242828781171E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=6.48D-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=7.30D-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=8.97D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.57D-08 Max=8.01D-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=4.39D-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 0.004645250 -0.003719502 0.003759560 2 6 0.004645433 0.003719308 0.003759379 3 6 -0.002402077 0.000906148 -0.002876712 4 6 0.001246093 0.002822805 -0.000104085 5 6 0.001245959 -0.002822794 -0.000104132 6 6 -0.002402350 -0.000906328 -0.002876847 7 6 -0.018803771 -0.012158992 0.016009351 8 6 -0.018802344 0.012158397 0.016009325 9 1 -0.000104219 0.000098661 -0.000068419 10 1 -0.000100656 -0.000058062 0.000024597 11 1 -0.000100658 0.000058079 0.000024551 12 1 -0.000104240 -0.000098669 -0.000068460 13 1 -0.001172489 -0.001009469 0.001574959 14 1 -0.001172143 0.001009349 0.001574790 15 16 0.027660774 0.000004800 -0.029798794 16 8 -0.001496632 -0.000003300 -0.006917476 17 8 0.004024201 -0.000000174 0.002479692 18 1 0.001596846 -0.000973745 -0.001200469 19 1 0.001597023 0.000973488 -0.001200810 ------------------------------------------------------------------- Cartesian Forces: Max 0.029798794 RMS 0.007732925 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 = 0.000002950 at pt 13 Maximum DWI gradient std dev = 0.007506757 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.97686 # 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 0.715006 0.714717 -0.653203 2 6 0 0.714990 -0.714746 -0.653167 3 6 0 1.837386 -1.410095 -0.087990 4 6 0 2.899954 -0.715212 0.425622 5 6 0 2.899968 0.715179 0.425594 6 6 0 1.837418 1.410064 -0.088051 7 6 0 -0.507959 1.369265 -0.950533 8 6 0 -0.507999 -1.369278 -0.950448 9 1 0 1.822847 -2.499021 -0.083112 10 1 0 3.759554 -1.234196 0.847875 11 1 0 3.759577 1.234162 0.847831 12 1 0 1.822902 2.498991 -0.083216 13 1 0 -0.615374 2.419301 -0.699185 14 1 0 -0.615432 -2.419303 -0.699054 15 16 0 -1.728100 0.000000 0.308228 16 8 0 -1.383153 0.000137 1.701092 17 8 0 -3.071697 -0.000049 -0.193244 18 1 0 -1.077132 -1.123433 -1.844859 19 1 0 -1.077111 1.123380 -1.844917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429463 0.000000 3 C 2.468608 1.436213 0.000000 4 C 2.825342 2.436771 1.369565 0.000000 5 C 2.436773 2.825339 2.430974 1.430391 0.000000 6 C 1.436215 2.468606 2.820159 2.430975 1.369565 7 C 1.418620 2.434570 3.737575 4.225248 3.733031 8 C 2.434570 1.418623 2.499267 3.733031 4.225245 9 H 3.446799 2.176223 1.089034 2.144981 3.427835 10 H 3.914175 3.433995 2.145113 1.089290 2.171928 11 H 3.433997 3.914172 3.400393 2.171928 1.089291 12 H 2.176224 3.446798 3.909115 3.427836 2.144981 13 H 2.162784 3.405031 4.588449 4.842303 4.065315 14 H 3.405033 2.162787 2.721805 4.065313 4.842299 15 S 2.721018 2.720999 3.854614 4.684463 4.684472 16 O 3.233513 3.233543 3.944799 4.525876 4.525849 17 O 3.880924 3.880892 5.108660 6.046079 6.046098 18 H 2.830300 2.190629 3.415140 4.597711 4.934853 19 H 2.190632 2.830300 4.242591 4.934857 4.597717 6 7 8 9 10 6 C 0.000000 7 C 2.499266 0.000000 8 C 3.737573 2.738543 0.000000 9 H 3.909115 4.598773 2.731563 0.000000 10 H 3.400393 5.312621 4.632950 2.493462 0.000000 11 H 2.145113 4.632950 5.312618 4.307462 2.468358 12 H 1.089034 2.731562 4.598771 4.998011 4.307463 13 H 2.721807 1.085030 3.798421 5.523980 5.906050 14 H 4.588448 3.798426 1.085032 2.516137 4.789360 15 S 3.854639 2.224436 2.224373 4.359757 5.650558 16 O 3.944744 3.109919 3.109961 4.439325 5.357144 17 O 5.108708 3.003542 3.003446 5.496685 7.019475 18 H 4.242592 2.708749 1.088266 3.661403 5.536842 19 H 3.415149 1.088262 2.708746 4.963416 6.016861 11 12 13 14 15 11 H 0.000000 12 H 2.493461 0.000000 13 H 4.789363 2.516139 0.000000 14 H 5.906045 5.523979 4.838605 0.000000 15 S 5.650569 4.359794 2.847115 2.847047 0.000000 16 O 5.357102 4.439236 3.493304 3.493392 1.434942 17 O 7.019502 5.496763 3.484646 3.484519 1.434129 18 H 6.016858 4.963419 3.751901 1.790340 2.514288 19 H 5.536850 3.661416 1.790340 3.751900 2.514319 16 17 18 19 16 O 0.000000 17 O 2.537654 0.000000 18 H 3.732269 2.822785 0.000000 19 H 3.732226 2.822851 2.246813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0813583 0.7095115 0.6615030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0656503019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.646777002942E-02 A.U. after 15 cycles NFock= 14 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=1.42D-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=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.25D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.78D-06 Max=1.13D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.34D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.82D-08 Max=8.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.67D-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 0.005335344 -0.003812503 0.004942264 2 6 0.005335480 0.003812330 0.004942142 3 6 -0.002919961 0.001033117 -0.003695362 4 6 0.001610584 0.003524240 -0.000189707 5 6 0.001610424 -0.003524234 -0.000189722 6 6 -0.002920274 -0.001033344 -0.003695509 7 6 -0.023389803 -0.015477074 0.020216586 8 6 -0.023388157 0.015476566 0.020216504 9 1 -0.000119096 0.000112652 -0.000074089 10 1 -0.000132322 -0.000080882 0.000043112 11 1 -0.000132322 0.000080904 0.000043065 12 1 -0.000119121 -0.000112665 -0.000074133 13 1 -0.001468012 -0.001257458 0.001943794 14 1 -0.001467632 0.001257330 0.001943590 15 16 0.034514757 0.000004992 -0.037455072 16 8 -0.001647186 -0.000003653 -0.009094263 17 8 0.005400533 -0.000000068 0.002905569 18 1 0.001948270 -0.001253127 -0.001364179 19 1 0.001948495 0.001252876 -0.001364590 ------------------------------------------------------------------- Cartesian Forces: Max 0.037455072 RMS 0.009687034 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 = 0.000005099 at pt 27 Maximum DWI gradient std dev = 0.005931264 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 1.22110 # 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 0.718029 0.712636 -0.650213 2 6 0 0.718013 -0.712665 -0.650177 3 6 0 1.835689 -1.409524 -0.090184 4 6 0 2.900910 -0.713148 0.425486 5 6 0 2.900924 0.713115 0.425458 6 6 0 1.835721 1.409493 -0.090245 7 6 0 -0.521649 1.360137 -0.938510 8 6 0 -0.521689 -1.360150 -0.938424 9 1 0 1.822088 -2.498294 -0.083599 10 1 0 3.758617 -1.234785 0.848200 11 1 0 3.758640 1.234751 0.848156 12 1 0 1.822142 2.498264 -0.083704 13 1 0 -0.625713 2.410541 -0.685529 14 1 0 -0.625769 -2.410544 -0.685400 15 16 0 -1.720483 0.000001 0.299930 16 8 0 -1.383826 0.000135 1.696963 17 8 0 -3.069230 -0.000049 -0.192008 18 1 0 -1.064315 -1.132027 -1.854775 19 1 0 -1.064292 1.131972 -1.854835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425300 0.000000 3 C 2.462998 1.431225 0.000000 4 C 2.820453 2.433534 1.373153 0.000000 5 C 2.433536 2.820450 2.430268 1.426263 0.000000 6 C 1.431227 2.462995 2.819016 2.430269 1.373153 7 C 1.427997 2.432366 3.734665 4.227636 3.740728 8 C 2.432367 1.428000 2.505830 3.740728 4.227633 9 H 3.442392 2.174503 1.088875 2.147037 3.425810 10 H 3.909331 3.429725 2.146800 1.089245 2.169945 11 H 3.429728 3.909327 3.401530 2.169945 1.089245 12 H 2.174504 3.442390 3.907816 3.425810 2.147038 13 H 2.165588 3.400186 4.583212 4.840336 4.068503 14 H 3.400188 2.165591 2.723069 4.068499 4.840332 15 S 2.712372 2.712353 3.845167 4.677779 4.677787 16 O 3.230276 3.230305 3.942881 4.525968 4.525941 17 O 3.880876 3.880844 5.104431 6.044202 6.044221 18 H 2.833813 2.191715 3.405996 4.593262 4.932254 19 H 2.191717 2.833813 4.240647 4.932257 4.593268 6 7 8 9 10 6 C 0.000000 7 C 2.505830 0.000000 8 C 3.734664 2.720288 0.000000 9 H 3.907816 4.594721 2.742150 0.000000 10 H 3.401531 5.314756 4.639910 2.492960 0.000000 11 H 2.146800 4.639910 5.314753 4.307438 2.469536 12 H 1.088875 2.742149 4.594720 4.996557 4.307439 13 H 2.723071 1.085439 3.780594 5.518216 5.904496 14 H 4.583211 3.780600 1.085440 2.522274 4.791365 15 S 3.845191 2.195656 2.195595 4.351824 5.643211 16 O 3.942826 3.088473 3.088514 4.437389 5.356318 17 O 5.104479 2.982874 2.982780 5.493447 7.016131 18 H 4.240648 2.710149 1.089120 3.651722 5.529675 19 H 3.406005 1.089116 2.710148 4.964604 6.014016 11 12 13 14 15 11 H 0.000000 12 H 2.492960 0.000000 13 H 4.791370 2.522278 0.000000 14 H 5.904491 5.518215 4.821085 0.000000 15 S 5.643222 4.351860 2.824952 2.824889 0.000000 16 O 5.356277 4.437302 3.472904 3.472992 1.437025 17 O 7.016159 5.493525 3.467749 3.467624 1.435660 18 H 6.014014 4.964608 3.756234 1.787279 2.520872 19 H 5.529684 3.651734 1.787279 3.756234 2.520904 16 17 18 19 16 O 0.000000 17 O 2.531560 0.000000 18 H 3.741486 2.840044 0.000000 19 H 3.741447 2.840113 2.263998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0969049 0.7111732 0.6628240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3405601298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000017 0.000000 0.000069 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) = -0.112979356713E-01 A.U. after 17 cycles NFock= 16 Conv=0.70D-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=5.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.60D-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=6.62D-06 Max=9.46D-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=4.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.92D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.51D-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 0.005341260 -0.003370928 0.005957292 2 6 0.005341355 0.003370784 0.005957245 3 6 -0.003191835 0.001030445 -0.004300904 4 6 0.001873511 0.003929906 -0.000334878 5 6 0.001873333 -0.003929904 -0.000334871 6 6 -0.003192179 -0.001030714 -0.004301075 7 6 -0.026635333 -0.018171624 0.023617721 8 6 -0.026633392 0.018171087 0.023617497 9 1 -0.000120105 0.000113075 -0.000077489 10 1 -0.000156392 -0.000101485 0.000057191 11 1 -0.000156391 0.000101512 0.000057143 12 1 -0.000120133 -0.000113091 -0.000077536 13 1 -0.001730946 -0.001463662 0.002259889 14 1 -0.001730540 0.001463534 0.002259661 15 16 0.039834317 0.000005181 -0.043656285 16 8 -0.001611803 -0.000003934 -0.011184891 17 8 0.006723483 0.000000051 0.003126326 18 1 0.002145762 -0.001455483 -0.001320791 19 1 0.002146028 0.001455251 -0.001321244 ------------------------------------------------------------------- Cartesian Forces: Max 0.043656285 RMS 0.011204668 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 = 0.004709207 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 1.46533 # 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 0.720575 0.711098 -0.647093 2 6 0 0.720559 -0.711127 -0.647057 3 6 0 1.834097 -1.409043 -0.092384 4 6 0 2.901865 -0.711179 0.425279 5 6 0 2.901879 0.711146 0.425251 6 6 0 1.834128 1.409012 -0.092445 7 6 0 -0.535140 1.350825 -0.926313 8 6 0 -0.535179 -1.350839 -0.926228 9 1 0 1.821433 -2.497673 -0.084056 10 1 0 3.757665 -1.235418 0.848552 11 1 0 3.757688 1.235384 0.848507 12 1 0 1.821487 2.497643 -0.084161 13 1 0 -0.636370 2.401631 -0.671641 14 1 0 -0.636424 -2.401635 -0.671513 15 16 0 -1.712845 0.000002 0.291516 16 8 0 -1.384383 0.000134 1.692532 17 8 0 -3.066560 -0.000049 -0.190858 18 1 0 -1.052090 -1.140681 -1.862772 19 1 0 -1.052066 1.140624 -1.862834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422224 0.000000 3 C 2.458176 1.426434 0.000000 4 C 2.816182 2.430638 1.376633 0.000000 5 C 2.430640 2.816179 2.429672 1.422326 0.000000 6 C 1.426436 2.458174 2.818055 2.429673 1.376633 7 C 1.436675 2.430310 3.731701 4.229854 3.748202 8 C 2.430312 1.436679 2.512399 3.748200 4.229852 9 H 3.438765 2.172704 1.088736 2.149027 3.423928 10 H 3.905099 3.425747 2.148400 1.089211 2.168102 11 H 3.425749 3.905095 3.402716 2.168102 1.089211 12 H 2.172704 3.438764 3.906715 3.423928 2.149027 13 H 2.167904 3.395751 4.578207 4.838588 4.071869 14 H 3.395754 2.167907 2.724721 4.071865 4.838583 15 S 2.703364 2.703345 3.835828 4.671105 4.671112 16 O 3.226479 3.226507 3.940852 4.525905 4.525879 17 O 3.880241 3.880209 5.100137 6.042138 6.042156 18 H 2.837128 2.191977 3.396523 4.588400 4.929319 19 H 2.191980 2.837128 4.238542 4.929322 4.588406 6 7 8 9 10 6 C 0.000000 7 C 2.512400 0.000000 8 C 3.731700 2.701664 0.000000 9 H 3.906715 4.590617 2.752835 0.000000 10 H 3.402717 5.316670 4.646684 2.492397 0.000000 11 H 2.148400 4.646686 5.316666 4.307491 2.470802 12 H 1.088736 2.752835 4.590617 4.995316 4.307491 13 H 2.724724 1.085955 3.762457 5.512643 5.903106 14 H 4.578207 3.762464 1.085957 2.528911 4.793608 15 S 3.835851 2.166753 2.166695 4.344025 5.635870 16 O 3.940799 3.066583 3.066623 4.435376 5.355329 17 O 5.100185 2.962067 2.961974 5.490173 7.012600 18 H 4.238543 2.711419 1.090173 3.641757 5.522137 19 H 3.396532 1.090169 2.711419 4.965708 6.010883 11 12 13 14 15 11 H 0.000000 12 H 2.492397 0.000000 13 H 4.793614 2.528916 0.000000 14 H 5.903100 5.512643 4.803266 0.000000 15 S 5.635880 4.344059 2.802551 2.802492 0.000000 16 O 5.355289 4.435290 3.451960 3.452049 1.439005 17 O 7.012627 5.490251 3.450368 3.450247 1.437091 18 H 6.010881 4.965712 3.760264 1.783783 2.525610 19 H 5.522146 3.641770 1.783783 3.760266 2.525643 16 17 18 19 16 O 0.000000 17 O 2.525248 0.000000 18 H 3.748608 2.855595 0.000000 19 H 3.748571 2.855666 2.281305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1127944 0.7128965 0.6641493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6273659252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000117 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) = -0.167003141540E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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=4.03D-04 Max=5.16D-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=5.67D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.01D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-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 0.004769377 -0.002634374 0.006782306 2 6 0.004769447 0.002634258 0.006782325 3 6 -0.003234685 0.000914694 -0.004672617 4 6 0.002021646 0.004040810 -0.000536852 5 6 0.002021461 -0.004040811 -0.000536839 6 6 -0.003235055 -0.000914995 -0.004672825 7 6 -0.028540083 -0.020138083 0.026156504 8 6 -0.028537816 0.020137445 0.026156090 9 1 -0.000109290 0.000102091 -0.000081594 10 1 -0.000171319 -0.000117841 0.000063843 11 1 -0.000171322 0.000117870 0.000063795 12 1 -0.000109319 -0.000102109 -0.000081644 13 1 -0.001951405 -0.001621205 0.002521906 14 1 -0.001950980 0.001621071 0.002521664 15 16 0.043552733 0.000005340 -0.048292977 16 8 -0.001408294 -0.000004137 -0.013098214 17 8 0.007915585 0.000000186 0.003150784 18 1 0.002184516 -0.001572653 -0.001112599 19 1 0.002184805 0.001572443 -0.001113057 ------------------------------------------------------------------- Cartesian Forces: Max 0.048292977 RMS 0.012272669 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 = 0.000004991 at pt 29 Maximum DWI gradient std dev = 0.003798025 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 1.70957 # 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 0.722592 0.710036 -0.643839 2 6 0 0.722577 -0.710065 -0.643802 3 6 0 1.832630 -1.408665 -0.094564 4 6 0 2.902803 -0.709345 0.424982 5 6 0 2.902817 0.709312 0.424954 6 6 0 1.832661 1.408634 -0.094626 7 6 0 -0.548367 1.341370 -0.913927 8 6 0 -0.548405 -1.341384 -0.913842 9 1 0 1.820898 -2.497172 -0.084515 10 1 0 3.756718 -1.236085 0.848895 11 1 0 3.756741 1.236052 0.848850 12 1 0 1.820952 2.497142 -0.084620 13 1 0 -0.647414 2.392560 -0.657363 14 1 0 -0.647465 -2.392565 -0.657236 15 16 0 -1.705185 0.000003 0.282973 16 8 0 -1.384810 0.000132 1.687767 17 8 0 -3.063681 -0.000049 -0.189803 18 1 0 -1.040748 -1.149246 -1.868726 19 1 0 -1.040723 1.149188 -1.868792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420100 0.000000 3 C 2.454135 1.421943 0.000000 4 C 2.812532 2.428103 1.379945 0.000000 5 C 2.428105 2.812528 2.429203 1.418657 0.000000 6 C 1.421945 2.454133 2.817299 2.429204 1.379945 7 C 1.444600 2.428302 3.728699 4.231865 3.755365 8 C 2.428304 1.444604 2.518942 3.755364 4.231862 9 H 3.435884 2.170913 1.088616 2.150914 3.422228 10 H 3.901481 3.422113 2.149887 1.089187 2.166435 11 H 3.422115 3.901478 3.403933 2.166435 1.089187 12 H 2.170914 3.435882 3.905837 3.422229 2.150914 13 H 2.169790 3.391657 4.573475 4.837078 4.075398 14 H 3.391661 2.169793 2.726817 4.075393 4.837073 15 S 2.693924 2.693907 3.826619 4.664428 4.664435 16 O 3.222032 3.222060 3.938697 4.525661 4.525635 17 O 3.878947 3.878915 5.095795 6.039866 6.039885 18 H 2.840184 2.191491 3.386923 4.583253 4.926146 19 H 2.191494 2.840184 4.236349 4.926148 4.583259 6 7 8 9 10 6 C 0.000000 7 C 2.518943 0.000000 8 C 3.728698 2.682754 0.000000 9 H 3.905837 4.586474 2.763553 0.000000 10 H 3.403934 5.318324 4.653215 2.491785 0.000000 11 H 2.149887 4.653217 5.318321 4.307623 2.472136 12 H 1.088616 2.763554 4.586474 4.994313 4.307623 13 H 2.726821 1.086571 3.744052 5.507286 5.901886 14 H 4.573474 3.744059 1.086573 2.536093 4.796113 15 S 3.826640 2.137771 2.137715 4.336379 5.628549 16 O 3.938644 3.044235 3.044275 4.433292 5.354180 17 O 5.095842 2.941184 2.941092 5.486877 7.008888 18 H 4.236350 2.712425 1.091386 3.631713 5.514407 19 H 3.386932 1.091382 2.712426 4.966736 6.007561 11 12 13 14 15 11 H 0.000000 12 H 2.491785 0.000000 13 H 4.796120 2.536100 0.000000 14 H 5.901879 5.507286 4.785125 0.000000 15 S 5.628558 4.336412 2.779828 2.779774 0.000000 16 O 5.354141 4.433207 3.430321 3.430410 1.440863 17 O 7.008915 5.486954 3.432425 3.432306 1.438412 18 H 6.007559 4.966740 3.763842 1.779950 2.528252 19 H 5.514415 3.631726 1.779951 3.763846 2.528286 16 17 18 19 16 O 0.000000 17 O 2.518705 0.000000 18 H 3.753411 2.869093 0.000000 19 H 3.753377 2.869165 2.298434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1290588 0.7146910 0.6654810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9274165584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= -0.000024 0.000000 0.000169 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) = -0.224720571339E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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=4.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=6.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.58D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.14D-08 Max=6.53D-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 0.003819714 -0.001828999 0.007442371 2 6 0.003819800 0.001828901 0.007442450 3 6 -0.003111016 0.000718226 -0.004838230 4 6 0.002066412 0.003917588 -0.000784702 5 6 0.002066228 -0.003917583 -0.000784692 6 6 -0.003111406 -0.000718558 -0.004838471 7 6 -0.029306742 -0.021364287 0.027889546 8 6 -0.029304147 0.021363483 0.027888904 9 1 -0.000090390 0.000083261 -0.000088447 10 1 -0.000177237 -0.000128939 0.000061957 11 1 -0.000177245 0.000128968 0.000061907 12 1 -0.000090421 -0.000083276 -0.000088499 13 1 -0.002122140 -0.001727721 0.002731249 14 1 -0.002121706 0.001727589 0.002731001 15 16 0.045796352 0.000005485 -0.051443035 16 8 -0.001062983 -0.000004270 -0.014774885 17 8 0.008927896 0.000000323 0.002996479 18 1 0.002089370 -0.001617124 -0.000802231 19 1 0.002089662 0.001616935 -0.000802671 ------------------------------------------------------------------- Cartesian Forces: Max 0.051443035 RMS 0.012935393 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 = 0.000004359 at pt 67 Maximum DWI gradient std dev = 0.003175962 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 1.95380 # 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 0.724067 0.709364 -0.640432 2 6 0 0.724052 -0.709393 -0.640395 3 6 0 1.831292 -1.408398 -0.096707 4 6 0 2.903709 -0.707666 0.424578 5 6 0 2.903723 0.707633 0.424550 6 6 0 1.831323 1.408367 -0.096768 7 6 0 -0.561289 1.331835 -0.901349 8 6 0 -0.561325 -1.331850 -0.901264 9 1 0 1.820490 -2.496797 -0.085005 10 1 0 3.755792 -1.236774 0.849194 11 1 0 3.755814 1.236741 0.849148 12 1 0 1.820544 2.496766 -0.085111 13 1 0 -0.658851 2.383353 -0.642589 14 1 0 -0.658901 -2.383358 -0.642464 15 16 0 -1.697515 0.000003 0.274303 16 8 0 -1.385089 0.000131 1.682648 17 8 0 -3.060594 -0.000049 -0.188860 18 1 0 -1.030501 -1.157641 -1.872632 19 1 0 -1.030474 1.157582 -1.872699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418757 0.000000 3 C 2.450816 1.417810 0.000000 4 C 2.809458 2.425918 1.383055 0.000000 5 C 2.425920 2.809455 2.428868 1.415298 0.000000 6 C 1.417812 2.450813 2.816765 2.428869 1.383055 7 C 1.451788 2.426275 3.725691 4.233658 3.762173 8 C 2.426277 1.451792 2.525429 3.762171 4.233655 9 H 3.433672 2.169204 1.088515 2.152679 3.420732 10 H 3.898434 3.418838 2.151251 1.089173 2.164962 11 H 3.418840 3.898431 3.405171 2.164962 1.089174 12 H 2.169205 3.433670 3.905196 3.420733 2.152680 13 H 2.171338 3.387847 4.569046 4.835812 4.079064 14 H 3.387851 2.171341 2.729370 4.079058 4.835807 15 S 2.684025 2.684008 3.817554 4.657750 4.657757 16 O 3.216870 3.216897 3.936390 4.525208 4.525183 17 O 3.876963 3.876931 5.091413 6.037379 6.037397 18 H 2.842979 2.190385 3.377373 4.577953 4.922845 19 H 2.190388 2.842979 4.234160 4.922848 4.577959 6 7 8 9 10 6 C 0.000000 7 C 2.525431 0.000000 8 C 3.725690 2.663685 0.000000 9 H 3.905196 4.582326 2.774243 0.000000 10 H 3.405171 5.319712 4.659468 2.491140 0.000000 11 H 2.151251 4.659471 5.319708 4.307833 2.473515 12 H 1.088515 2.774245 4.582326 4.993563 4.307834 13 H 2.729375 1.087274 3.725474 5.502172 5.900831 14 H 4.569046 3.725481 1.087276 2.543817 4.798875 15 S 3.817575 2.108777 2.108724 4.328911 5.621269 16 O 3.936338 3.021444 3.021483 4.431137 5.352871 17 O 5.091460 2.920288 2.920198 5.483568 7.005009 18 H 4.234161 2.713124 1.092716 3.621753 5.506650 19 H 3.377382 1.092712 2.713127 4.967729 6.004164 11 12 13 14 15 11 H 0.000000 12 H 2.491139 0.000000 13 H 4.798883 2.543825 0.000000 14 H 5.900825 5.502173 4.766711 0.000000 15 S 5.621278 4.328942 2.756786 2.756736 0.000000 16 O 5.352832 4.431054 3.407917 3.408007 1.442583 17 O 7.005036 5.483645 3.413919 3.413803 1.439620 18 H 6.004162 4.967734 3.766930 1.775889 2.528710 19 H 5.506658 3.621766 1.775891 3.766936 2.528745 16 17 18 19 16 O 0.000000 17 O 2.511943 0.000000 18 H 3.755819 2.880344 0.000000 19 H 3.755787 2.880419 2.315223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1457058 0.7165613 0.6668187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2411312604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= -0.000052 0.000000 0.000223 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) = -0.284400748227E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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=3.40D-04 Max=4.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.54D-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=4.48D-06 Max=5.46D-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=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-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 0.002679562 -0.001098358 0.007972003 2 6 0.002679693 0.001098274 0.007972115 3 6 -0.002886986 0.000475507 -0.004839278 4 6 0.002026752 0.003632490 -0.001066037 5 6 0.002026562 -0.003632485 -0.001066047 6 6 -0.002887401 -0.000475851 -0.004839554 7 6 -0.029166737 -0.021878156 0.028901147 8 6 -0.029163840 0.021877152 0.028900264 9 1 -0.000067227 0.000060033 -0.000099200 10 1 -0.000175282 -0.000134427 0.000051309 11 1 -0.000175291 0.000134460 0.000051262 12 1 -0.000067259 -0.000060053 -0.000099256 13 1 -0.002238744 -0.001783533 0.002890422 14 1 -0.002238309 0.001783401 0.002890185 15 16 0.046734146 0.000005582 -0.053231933 16 8 -0.000601618 -0.000004332 -0.016174823 17 8 0.009730874 0.000000467 0.002680628 18 1 0.001895414 -0.001608635 -0.000446406 19 1 0.001895692 0.001608465 -0.000446802 ------------------------------------------------------------------- Cartesian Forces: Max 0.053231933 RMS 0.013246176 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 = 0.000003766 at pt 67 Maximum DWI gradient std dev = 0.002674554 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.19803 # 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 0.725009 0.708996 -0.636847 2 6 0 0.724994 -0.709025 -0.636810 3 6 0 1.830079 -1.408244 -0.098802 4 6 0 2.904576 -0.706151 0.424048 5 6 0 2.904589 0.706118 0.424020 6 6 0 1.830109 1.408213 -0.098864 7 6 0 -0.573879 1.322298 -0.888580 8 6 0 -0.573914 -1.322313 -0.888496 9 1 0 1.820208 -2.496549 -0.085558 10 1 0 3.754901 -1.237472 0.849412 11 1 0 3.754923 1.237439 0.849367 12 1 0 1.820261 2.496519 -0.085665 13 1 0 -0.670655 2.374055 -0.627239 14 1 0 -0.670702 -2.374060 -0.627114 15 16 0 -1.689851 0.000004 0.265514 16 8 0 -1.385199 0.000129 1.677160 17 8 0 -3.057306 -0.000049 -0.188054 18 1 0 -1.021486 -1.165846 -1.874557 19 1 0 -1.021458 1.165787 -1.874627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418022 0.000000 3 C 2.448137 1.414062 0.000000 4 C 2.806893 2.424047 1.385948 0.000000 5 C 2.424049 2.806889 2.428671 1.412269 0.000000 6 C 1.414063 2.448135 2.816457 2.428672 1.385948 7 C 1.458293 2.424197 3.722717 4.235238 3.768599 8 C 2.424200 1.458296 2.531833 3.768596 4.235235 9 H 3.432040 2.167628 1.088430 2.154316 3.419449 10 H 3.895888 3.415911 2.152490 1.089169 2.163684 11 H 3.415913 3.895885 3.406419 2.163684 1.089169 12 H 2.167629 3.432038 3.904797 3.419450 2.154316 13 H 2.172646 3.384274 4.564942 4.834785 4.082834 14 H 3.384279 2.172649 2.732365 4.082827 4.834779 15 S 2.673663 2.673646 3.808647 4.651080 4.651086 16 O 3.210934 3.210961 3.933900 4.524520 4.524496 17 O 3.874283 3.874251 5.086994 6.034673 6.034691 18 H 2.845559 2.188811 3.368009 4.572621 4.919530 19 H 2.188814 2.845559 4.232074 4.919532 4.572627 6 7 8 9 10 6 C 0.000000 7 C 2.531836 0.000000 8 C 3.722716 2.644611 0.000000 9 H 3.904797 4.578219 2.784844 0.000000 10 H 3.406420 5.320843 4.665422 2.490479 0.000000 11 H 2.152490 4.665425 5.320839 4.308117 2.474910 12 H 1.088430 2.784848 4.578219 4.993068 4.308118 13 H 2.732372 1.088052 3.706851 5.497326 5.899929 14 H 4.564942 3.706859 1.088054 2.552042 4.801867 15 S 3.808666 2.079852 2.079802 4.321636 5.614054 16 O 3.933849 2.998232 2.998271 4.428906 5.351396 17 O 5.087041 2.899439 2.899351 5.480251 7.000979 18 H 4.232076 2.713552 1.094130 3.611995 5.499001 19 H 3.368017 1.094126 2.713557 4.968756 6.000804 11 12 13 14 15 11 H 0.000000 12 H 2.490478 0.000000 13 H 4.801875 2.552051 0.000000 14 H 5.899922 5.497327 4.748115 0.000000 15 S 5.614062 4.321666 2.733474 2.733428 0.000000 16 O 5.351358 4.428825 3.384723 3.384814 1.444147 17 O 7.001006 5.480328 3.394901 3.394787 1.440714 18 H 6.000802 4.968761 3.769587 1.771706 2.527018 19 H 5.499009 3.612008 1.771708 3.769593 2.527053 16 17 18 19 16 O 0.000000 17 O 2.504988 0.000000 18 H 3.755860 2.889280 0.000000 19 H 3.755830 2.889356 2.331633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1627269 0.7185100 0.6681609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5683635775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.344587127382E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=3.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.46D-05 Max=9.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.57D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001488978 -0.000508262 0.008399023 2 6 0.001489179 0.000508182 0.008399154 3 6 -0.002615318 0.000216287 -0.004714676 4 6 0.001921231 0.003248597 -0.001369692 5 6 0.001921032 -0.003248586 -0.001369731 6 6 -0.002615759 -0.000216639 -0.004714991 7 6 -0.028314576 -0.021721626 0.029268853 8 6 -0.028311419 0.021720405 0.029267731 9 1 -0.000042983 0.000035261 -0.000114298 10 1 -0.000166795 -0.000134467 0.000032099 11 1 -0.000166804 0.000134501 0.000032049 12 1 -0.000043017 -0.000035284 -0.000114358 13 1 -0.002299277 -0.001790464 0.003002388 14 1 -0.002298848 0.001790336 0.003002168 15 16 0.046519095 0.000005649 -0.053779128 16 8 -0.000047478 -0.000004338 -0.017268771 17 8 0.010306888 0.000000608 0.002218794 18 1 0.001637812 -0.001567107 -0.000088138 19 1 0.001638057 0.001566947 -0.000088478 ------------------------------------------------------------------- Cartesian Forces: Max 0.053779128 RMS 0.013250393 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 = 0.000003283 at pt 67 Maximum DWI gradient std dev = 0.002287371 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.44227 # 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 0.725437 0.708857 -0.633049 2 6 0 0.725422 -0.708886 -0.633013 3 6 0 1.828975 -1.408202 -0.100846 4 6 0 2.905394 -0.704801 0.423374 5 6 0 2.905407 0.704769 0.423346 6 6 0 1.829006 1.408171 -0.100907 7 6 0 -0.586119 1.312846 -0.875623 8 6 0 -0.586152 -1.312862 -0.875539 9 1 0 1.820046 -2.496427 -0.086210 10 1 0 3.754057 -1.238165 0.849511 11 1 0 3.754080 1.238132 0.849465 12 1 0 1.820099 2.496396 -0.086317 13 1 0 -0.682777 2.364723 -0.611227 14 1 0 -0.682822 -2.364729 -0.611104 15 16 0 -1.682214 0.000005 0.256619 16 8 0 -1.385113 0.000128 1.671295 17 8 0 -3.053824 -0.000049 -0.187413 18 1 0 -1.013781 -1.173902 -1.874615 19 1 0 -1.013751 1.173842 -1.874686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417743 0.000000 3 C 2.446013 1.410700 0.000000 4 C 2.804759 2.422447 1.388617 0.000000 5 C 2.422449 2.804755 2.428606 1.409570 0.000000 6 C 1.410702 2.446010 2.816373 2.428608 1.388617 7 C 1.464180 2.422065 3.719820 4.236621 3.774630 8 C 2.422068 1.464183 2.538126 3.774627 4.236617 9 H 3.430896 2.166217 1.088360 2.155825 3.418378 10 H 3.893767 3.413304 2.153609 1.089173 2.162594 11 H 3.413306 3.893763 3.407669 2.162594 1.089174 12 H 2.166218 3.430894 3.904636 3.418379 2.155825 13 H 2.173806 3.380912 4.561179 4.833979 4.086668 14 H 3.380918 2.173809 2.735769 4.086661 4.833973 15 S 2.662849 2.662833 3.799905 4.644427 4.644433 16 O 3.204173 3.204199 3.931189 4.523570 4.523545 17 O 3.870912 3.870880 5.082531 6.031751 6.031769 18 H 2.848008 2.186925 3.358931 4.567356 4.916306 19 H 2.186927 2.848007 4.230196 4.916308 4.567361 6 7 8 9 10 6 C 0.000000 7 C 2.538129 0.000000 8 C 3.719820 2.625708 0.000000 9 H 3.904636 4.574206 2.795292 0.000000 10 H 3.407670 5.321736 4.671060 2.489819 0.000000 11 H 2.153609 4.671064 5.321732 4.308470 2.476297 12 H 1.088360 2.795296 4.574207 4.992823 4.308470 13 H 2.735776 1.088895 3.688336 5.492772 5.899157 14 H 4.561179 3.688344 1.088896 2.560704 4.805043 15 S 3.799923 2.051084 2.051037 4.314571 5.606927 16 O 3.931138 2.974628 2.974667 4.426585 5.349745 17 O 5.082578 2.878697 2.878611 5.476929 6.996813 18 H 4.230198 2.713816 1.095595 3.602504 5.491564 19 H 3.358939 1.095591 2.713823 4.969902 5.997585 11 12 13 14 15 11 H 0.000000 12 H 2.489819 0.000000 13 H 4.805053 2.560715 0.000000 14 H 5.899150 5.492773 4.729451 0.000000 15 S 5.606935 4.314600 2.709966 2.709925 0.000000 16 O 5.349707 4.426505 3.360728 3.360820 1.445537 17 O 6.996840 5.477006 3.375445 3.375334 1.441693 18 H 5.997584 4.969908 3.771946 1.767501 2.523295 19 H 5.491571 3.602516 1.767503 3.771954 2.523331 16 17 18 19 16 O 0.000000 17 O 2.497877 0.000000 18 H 3.753627 2.895922 0.000000 19 H 3.753598 2.895999 2.347745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1801019 0.7205391 0.6695047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9086244047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= -0.000113 0.000000 0.000326 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) = -0.404033799086E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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=3.85D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.57D-04 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.50D-05 Max=8.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-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=4.09D-08 Max=4.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.83D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342028 -0.000072702 0.008740949 2 6 0.000342323 0.000072611 0.008741065 3 6 -0.002333154 -0.000036393 -0.004495883 4 6 0.001766336 0.002815155 -0.001685930 5 6 0.001766131 -0.002815136 -0.001686001 6 6 -0.002333631 0.000036034 -0.004496234 7 6 -0.026897078 -0.020939489 0.029054423 8 6 -0.026893705 0.020938056 0.029053081 9 1 -0.000019968 0.000011045 -0.000133626 10 1 -0.000152965 -0.000129540 0.000004641 11 1 -0.000152979 0.000129576 0.000004590 12 1 -0.000020006 -0.000011067 -0.000133686 13 1 -0.002303626 -0.001751113 0.003070068 14 1 -0.002303213 0.001750991 0.003069873 15 16 0.045274333 0.000005674 -0.053185129 16 8 0.000578170 -0.000004289 -0.018033431 17 8 0.010645289 0.000000749 0.001625470 18 1 0.001347758 -0.001509880 0.000243020 19 1 0.001347956 0.001509719 0.000242741 ------------------------------------------------------------------- Cartesian Forces: Max 0.053185129 RMS 0.012983071 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= -0.0001079271 Current lowest Hessian eigenvalue = 0.0003990834 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002923 at pt 67 Maximum DWI gradient std dev = 0.001996515 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.68650 # 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 0.725372 0.708884 -0.628993 2 6 0 0.725357 -0.708913 -0.628957 3 6 0 1.827965 -1.408270 -0.102837 4 6 0 2.906159 -0.703612 0.422533 5 6 0 2.906172 0.703580 0.422505 6 6 0 1.827996 1.408239 -0.102898 7 6 0 -0.597993 1.303581 -0.862477 8 6 0 -0.598025 -1.303598 -0.862394 9 1 0 1.819996 -2.496427 -0.086998 10 1 0 3.753275 -1.238842 0.849441 11 1 0 3.753297 1.238809 0.849395 12 1 0 1.820049 2.496396 -0.087105 13 1 0 -0.695157 2.355424 -0.594457 14 1 0 -0.695200 -2.355431 -0.594335 15 16 0 -1.674628 0.000006 0.247634 16 8 0 -1.384801 0.000126 1.665040 17 8 0 -3.050157 -0.000048 -0.186975 18 1 0 -1.007407 -1.181906 -1.872936 19 1 0 -1.007377 1.181845 -1.873009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417796 0.000000 3 C 2.444360 1.407711 0.000000 4 C 2.802978 2.421065 1.391063 0.000000 5 C 2.421067 2.802974 2.428667 1.407192 0.000000 6 C 1.407712 2.444357 2.816509 2.428668 1.391064 7 C 1.469515 2.419900 3.717051 4.237824 3.780258 8 C 2.419904 1.469517 2.544270 3.780254 4.237821 9 H 3.430157 2.164985 1.088301 2.157210 3.417516 10 H 3.891991 3.410978 2.154612 1.089186 2.161679 11 H 3.410980 3.891988 3.408912 2.161679 1.089186 12 H 2.164986 3.430155 3.904706 3.417517 2.157210 13 H 2.174901 3.377752 4.557767 4.833369 4.090523 14 H 3.377758 2.174903 2.739534 4.090515 4.833362 15 S 2.651600 2.651585 3.791336 4.637809 4.637814 16 O 3.196523 3.196549 3.928211 4.522323 4.522300 17 O 3.866858 3.866826 5.078017 6.028616 6.028634 18 H 2.850439 2.184874 3.350198 4.562230 4.913269 19 H 2.184876 2.850438 4.228637 4.913270 4.562235 6 7 8 9 10 6 C 0.000000 7 C 2.544274 0.000000 8 C 3.717051 2.607179 0.000000 9 H 3.904706 4.570350 2.805513 0.000000 10 H 3.408913 5.322415 4.676364 2.489178 0.000000 11 H 2.154613 4.676369 5.322411 4.308883 2.477651 12 H 1.088301 2.805519 4.570351 4.992823 4.308884 13 H 2.739542 1.089793 3.670104 5.488531 5.898486 14 H 4.557767 3.670112 1.089795 2.569724 4.808345 15 S 3.791354 2.022572 2.022528 4.307732 5.599914 16 O 3.928161 2.950662 2.950701 4.424154 5.347903 17 O 5.078063 2.858123 2.858039 5.473600 6.992529 18 H 4.228639 2.714092 1.097086 3.593292 5.484402 19 H 3.350206 1.097082 2.714099 4.971273 5.994602 11 12 13 14 15 11 H 0.000000 12 H 2.489178 0.000000 13 H 4.808356 2.569736 0.000000 14 H 5.898478 5.488533 4.710855 0.000000 15 S 5.599921 4.307758 2.686349 2.686313 0.000000 16 O 5.347866 4.424075 3.335920 3.336012 1.446734 17 O 6.992555 5.473676 3.355640 3.355532 1.442556 18 H 5.994602 4.971278 3.774217 1.763365 2.517721 19 H 5.484409 3.593304 1.763368 3.774226 2.517756 16 17 18 19 16 O 0.000000 17 O 2.490657 0.000000 18 H 3.749254 2.900359 0.000000 19 H 3.749227 2.900437 2.363750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1978007 0.7226510 0.6708467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2611873477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= -0.000142 0.000000 0.000374 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) = -0.461648726173E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-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=3.72D-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=6.66D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.15D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.62D-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=3.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.01D-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 -0.000702101 0.000222034 0.009005718 2 6 -0.000701702 -0.000222146 0.009005806 3 6 -0.002064377 -0.000266052 -0.004206521 4 6 0.001576671 0.002368620 -0.002006102 5 6 0.001576455 -0.002368587 -0.002006210 6 6 -0.002064900 0.000265689 -0.004206898 7 6 -0.025021510 -0.019576298 0.028305143 8 6 -0.025017979 0.019574667 0.028303615 9 1 0.000000364 -0.000011200 -0.000156619 10 1 -0.000134745 -0.000120288 -0.000030742 11 1 -0.000134763 0.000120326 -0.000030796 12 1 0.000000323 0.000011176 -0.000156682 13 1 -0.002252840 -0.001668529 0.003095939 14 1 -0.002252448 0.001668415 0.003095773 15 16 0.043096551 0.000005655 -0.051534097 16 8 0.001255022 -0.000004193 -0.018448466 17 8 0.010739185 0.000000881 0.000914857 18 1 0.001051326 -0.001450922 0.000528251 19 1 0.001051469 0.001450754 0.000528033 ------------------------------------------------------------------- Cartesian Forces: Max 0.051534097 RMS 0.012471291 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 = 0.000002661 at pt 67 Maximum DWI gradient std dev = 0.001787717 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.93073 # 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 0.724830 0.709027 -0.624622 2 6 0 0.724815 -0.709056 -0.624586 3 6 0 1.827028 -1.408445 -0.104776 4 6 0 2.906866 -0.702576 0.421496 5 6 0 2.906879 0.702543 0.421467 6 6 0 1.827058 1.408413 -0.104838 7 6 0 -0.609481 1.294623 -0.849141 8 6 0 -0.609511 -1.294640 -0.849059 9 1 0 1.820050 -2.496545 -0.087967 10 1 0 3.752567 -1.239490 0.849143 11 1 0 3.752590 1.239458 0.849097 12 1 0 1.820103 2.496514 -0.088074 13 1 0 -0.707727 2.346238 -0.576796 14 1 0 -0.707767 -2.346245 -0.576675 15 16 0 -1.667123 0.000007 0.238576 16 8 0 -1.384223 0.000125 1.658382 17 8 0 -3.046314 -0.000048 -0.186790 18 1 0 -1.002345 -1.190013 -1.869652 19 1 0 -1.002314 1.189950 -1.869726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418084 0.000000 3 C 2.443106 1.405069 0.000000 4 C 2.801476 2.419850 1.393292 0.000000 5 C 2.419852 2.801472 2.428844 1.405119 0.000000 6 C 1.405070 2.443103 2.816858 2.428845 1.393293 7 C 1.474353 2.417748 3.714463 4.238870 3.785471 8 C 2.417752 1.474355 2.550222 3.785467 4.238866 9 H 3.429752 2.163935 1.088252 2.158483 3.416853 10 H 3.890488 3.408888 2.155507 1.089206 2.160923 11 H 3.408890 3.890484 3.410139 2.160922 1.089206 12 H 2.163935 3.429750 3.905001 3.416854 2.158483 13 H 2.175998 3.374801 4.554715 4.832922 4.094343 14 H 3.374807 2.176000 2.743601 4.094334 4.832915 15 S 2.639936 2.639922 3.782951 4.631248 4.631253 16 O 3.187907 3.187933 3.924911 4.520743 4.520719 17 O 3.862125 3.862094 5.073437 6.025272 6.025290 18 H 2.852996 2.182794 3.341833 4.557289 4.910502 19 H 2.182796 2.852994 4.227515 4.910503 4.557293 6 7 8 9 10 6 C 0.000000 7 C 2.550227 0.000000 8 C 3.714463 2.589264 0.000000 9 H 3.905001 4.566723 2.815422 0.000000 10 H 3.410140 5.322909 4.681310 2.488571 0.000000 11 H 2.155507 4.681315 5.322904 4.309352 2.478947 12 H 1.088252 2.815429 4.566725 4.993059 4.309353 13 H 2.743610 1.090741 3.652364 5.484629 5.897878 14 H 4.554715 3.652372 1.090743 2.579008 4.811699 15 S 3.782967 1.994433 1.994393 4.301137 5.593048 16 O 3.924862 2.926366 2.926406 4.421589 5.345851 17 O 5.073483 2.837787 2.837706 5.470261 6.988144 18 H 4.227517 2.714627 1.098579 3.584318 5.477543 19 H 3.341841 1.098575 2.714636 4.972992 5.991938 11 12 13 14 15 11 H 0.000000 12 H 2.488571 0.000000 13 H 4.811710 2.579022 0.000000 14 H 5.897870 5.484631 4.692483 0.000000 15 S 5.593055 4.301162 2.662718 2.662686 0.000000 16 O 5.345814 4.421512 3.310274 3.310366 1.447716 17 O 6.988170 5.470336 3.335588 3.335484 1.443296 18 H 5.991938 4.972998 3.776684 1.759386 2.510518 19 H 5.477550 3.584331 1.759388 3.776694 2.510552 16 17 18 19 16 O 0.000000 17 O 2.483385 0.000000 18 H 3.742897 2.902731 0.000000 19 H 3.742871 2.902810 2.379963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2157810 0.7248491 0.6721817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6250911198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.516456531278E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.89D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.94D-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=6.81D-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=3.50D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-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 -0.001607770 0.000401392 0.009193338 2 6 -0.001607270 -0.000401536 0.009193381 3 6 -0.001822966 -0.000461871 -0.003863596 4 6 0.001365720 0.001935175 -0.002322183 5 6 0.001365479 -0.001935130 -0.002322333 6 6 -0.001823544 0.000461514 -0.003864001 7 6 -0.022768006 -0.017678208 0.027058824 8 6 -0.022764396 0.017676417 0.027057162 9 1 0.000017262 -0.000030376 -0.000182322 10 1 -0.000112666 -0.000107500 -0.000073650 11 1 -0.000112687 0.000107542 -0.000073703 12 1 0.000017216 0.000030347 -0.000182386 13 1 -0.002148585 -0.001546105 0.003081713 14 1 -0.002148219 0.001546003 0.003081587 15 16 0.040065189 0.000005561 -0.048901944 16 8 0.001962502 -0.000004052 -0.018494652 17 8 0.010583515 0.000001007 0.000101650 18 1 0.000769572 -0.001400758 0.000756638 19 1 0.000769654 0.001400577 0.000756478 ------------------------------------------------------------------- Cartesian Forces: Max 0.048901944 RMS 0.011737808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652863 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.17496 # 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 0.723820 0.709252 -0.619862 2 6 0 0.723806 -0.709281 -0.619825 3 6 0 1.826140 -1.408723 -0.106667 4 6 0 2.907513 -0.701681 0.420223 5 6 0 2.907526 0.701649 0.420195 6 6 0 1.826170 1.408691 -0.106729 7 6 0 -0.620554 1.286121 -0.835608 8 6 0 -0.620582 -1.286139 -0.835527 9 1 0 1.820199 -2.496778 -0.089168 10 1 0 3.751955 -1.240097 0.848538 11 1 0 3.751977 1.240065 0.848492 12 1 0 1.820252 2.496747 -0.089275 13 1 0 -0.720403 2.337255 -0.558075 14 1 0 -0.720441 -2.337264 -0.557954 15 16 0 -1.659740 0.000008 0.229461 16 8 0 -1.383327 0.000123 1.651299 17 8 0 -3.042302 -0.000048 -0.186923 18 1 0 -0.998537 -1.198450 -1.864880 19 1 0 -0.998506 1.198387 -1.864955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418533 0.000000 3 C 2.442191 1.402744 0.000000 4 C 2.800183 2.418747 1.395309 0.000000 5 C 2.418749 2.800179 2.429125 1.403330 0.000000 6 C 1.402746 2.442188 2.817414 2.429126 1.395310 7 C 1.478738 2.415676 3.712122 4.239779 3.790250 8 C 2.415681 1.478739 2.555917 3.790244 4.239774 9 H 3.429622 2.163058 1.088212 2.159653 3.416381 10 H 3.889185 3.406985 2.156296 1.089233 2.160304 11 H 3.406987 3.889181 3.411342 2.160304 1.089233 12 H 2.163059 3.429620 3.905513 3.416382 2.159653 13 H 2.177153 3.372082 4.552033 4.832595 4.098059 14 H 3.372088 2.177155 2.747894 4.098050 4.832588 15 S 2.627877 2.627864 3.774767 4.624776 4.624781 16 O 3.178224 3.178249 3.921221 4.518781 4.518758 17 O 3.856711 3.856680 5.068781 6.021729 6.021746 18 H 2.855856 2.180805 3.333816 4.552549 4.908082 19 H 2.180806 2.855854 4.226964 4.908083 4.552554 6 7 8 9 10 6 C 0.000000 7 C 2.555923 0.000000 8 C 3.712122 2.572259 0.000000 9 H 3.905513 4.563416 2.824909 0.000000 10 H 3.411343 5.323247 4.685859 2.488015 0.000000 11 H 2.156296 4.685866 5.323241 4.309869 2.480163 12 H 1.088212 2.824918 4.563418 4.993525 4.309869 13 H 2.747904 1.091732 3.635372 5.481096 5.897287 14 H 4.552033 3.635379 1.091733 2.588447 4.815010 15 S 3.774782 1.966816 1.966780 4.294816 5.586372 16 O 3.921173 2.901779 2.901819 4.418859 5.343565 17 O 5.068826 2.817781 2.817702 5.466913 6.983683 18 H 4.226967 2.715762 1.100049 3.575483 5.470973 19 H 3.333823 1.100046 2.715772 4.975215 5.989668 11 12 13 14 15 11 H 0.000000 12 H 2.488015 0.000000 13 H 4.815022 2.588462 0.000000 14 H 5.897279 5.481098 4.674519 0.000000 15 S 5.586378 4.294839 2.639184 2.639156 0.000000 16 O 5.343529 4.418783 3.283746 3.283839 1.448457 17 O 6.983709 5.466987 3.315412 3.315310 1.443902 18 H 5.989668 4.975221 3.779724 1.755645 2.501951 19 H 5.470979 3.575496 1.755648 3.779735 2.501983 16 17 18 19 16 O 0.000000 17 O 2.476138 0.000000 18 H 3.734724 2.903220 0.000000 19 H 3.734698 2.903298 2.396837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2339828 0.7271381 0.6735028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9990326615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567584213774E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-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=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.34D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.55D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.47D-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 -0.002354052 0.000493280 0.009297020 2 6 -0.002353450 -0.000493465 0.009297013 3 6 -0.001615366 -0.000617033 -0.003478898 4 6 0.001146709 0.001533009 -0.002626135 5 6 0.001146444 -0.001532945 -0.002626331 6 6 -0.001616010 0.000616680 -0.003479314 7 6 -0.020202078 -0.015298654 0.025350564 8 6 -0.020198474 0.015296758 0.025348844 9 1 0.000030486 -0.000045891 -0.000209378 10 1 -0.000087007 -0.000091970 -0.000123711 11 1 -0.000087032 0.000092015 -0.000123767 12 1 0.000030434 0.000045861 -0.000209444 13 1 -0.001992939 -0.001387790 0.003028097 14 1 -0.001992605 0.001387705 0.003028012 15 16 0.036254459 0.000005380 -0.045367213 16 8 0.002678108 -0.000003871 -0.018153179 17 8 0.010174196 0.000001128 -0.000797924 18 1 0.000519076 -0.001366516 0.000922928 19 1 0.000519101 0.001366319 0.000922815 ------------------------------------------------------------------- Cartesian Forces: Max 0.045367213 RMS 0.010805134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002321 at pt 29 Maximum DWI gradient std dev = 0.001592194 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.41918 # 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 0.722338 0.709533 -0.614617 2 6 0 0.722324 -0.709562 -0.614581 3 6 0 1.825276 -1.409103 -0.108511 4 6 0 2.908099 -0.700917 0.418663 5 6 0 2.908112 0.700884 0.418635 6 6 0 1.825306 1.409071 -0.108573 7 6 0 -0.631161 1.278267 -0.821872 8 6 0 -0.631187 -1.278286 -0.821791 9 1 0 1.820439 -2.497124 -0.090664 10 1 0 3.751468 -1.240652 0.847516 11 1 0 3.751490 1.240620 0.847469 12 1 0 1.820492 2.497093 -0.090772 13 1 0 -0.733073 2.328596 -0.538064 14 1 0 -0.733109 -2.328605 -0.537944 15 16 0 -1.652535 0.000009 0.220313 16 8 0 -1.382045 0.000122 1.643772 17 8 0 -3.038136 -0.000047 -0.187464 18 1 0 -0.995890 -1.207534 -1.858720 19 1 0 -0.995859 1.207469 -1.858796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419095 0.000000 3 C 2.441564 1.400703 0.000000 4 C 2.799033 2.417701 1.397120 0.000000 5 C 2.417704 2.799029 2.429498 1.401801 0.000000 6 C 1.400704 2.441561 2.818174 2.429499 1.397120 7 C 1.482691 2.413784 3.710111 4.240573 3.794559 8 C 2.413789 1.482692 2.561269 3.794553 4.240567 9 H 3.429723 2.162342 1.088178 2.160736 3.416090 10 H 3.888017 3.405216 2.156983 1.089265 2.159803 11 H 3.405218 3.888013 3.412510 2.159803 1.089266 12 H 2.162343 3.429721 3.906239 3.416091 2.160736 13 H 2.178406 3.369636 4.549732 4.832330 4.101579 14 H 3.369642 2.178407 2.752315 4.101569 4.832323 15 S 2.615446 2.615434 3.766815 4.618444 4.618448 16 O 3.167336 3.167361 3.917055 4.516379 4.516357 17 O 3.850601 3.850571 5.064035 6.017999 6.018017 18 H 2.859238 2.179017 3.326085 4.547996 4.906081 19 H 2.179018 2.859236 4.227144 4.906082 4.548000 6 7 8 9 10 6 C 0.000000 7 C 2.561276 0.000000 8 C 3.710111 2.556553 0.000000 9 H 3.906239 4.560546 2.833829 0.000000 10 H 3.412512 5.323461 4.689954 2.487524 0.000000 11 H 2.156983 4.689962 5.323455 4.310427 2.481271 12 H 1.088178 2.833839 4.560549 4.994217 4.310428 13 H 2.752325 1.092760 3.619459 5.477971 5.896649 14 H 4.549733 3.619466 1.092762 2.597897 4.818150 15 S 3.766828 1.939922 1.939890 4.288815 5.579952 16 O 3.917008 2.876957 2.876998 4.415927 5.341020 17 O 5.064080 2.798230 2.798154 5.463563 6.979183 18 H 4.227148 2.717956 1.101470 3.566620 5.464633 19 H 3.326093 1.101466 2.717966 4.978135 5.987865 11 12 13 14 15 11 H 0.000000 12 H 2.487524 0.000000 13 H 4.818164 2.597914 0.000000 14 H 5.896640 5.477974 4.657202 0.000000 15 S 5.579957 4.288836 2.615887 2.615864 0.000000 16 O 5.340984 4.415852 3.256281 3.256374 1.448931 17 O 6.979209 5.463636 3.295272 3.295173 1.444359 18 H 5.987865 4.978142 3.783837 1.752228 2.492333 19 H 5.464640 3.566632 1.752231 3.783848 2.492363 16 17 18 19 16 O 0.000000 17 O 2.469021 0.000000 18 H 3.724916 2.902049 0.000000 19 H 3.724890 2.902127 2.415002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2523156 0.7295237 0.6747990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3810782779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= -0.000214 0.000000 0.000507 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) = -0.614268892155E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.27D-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=3.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.72D-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 -0.002928300 0.000523410 0.009303840 2 6 -0.002927607 -0.000523643 0.009303778 3 6 -0.001442236 -0.000727466 -0.003060380 4 6 0.000933534 0.001174129 -0.002909431 5 6 0.000933244 -0.001174041 -0.002909671 6 6 -0.001442954 0.000727118 -0.003060801 7 6 -0.017387351 -0.012508523 0.023221423 8 6 -0.017383859 0.012506600 0.023219743 9 1 0.000040137 -0.000057331 -0.000235995 10 1 -0.000057767 -0.000074522 -0.000180409 11 1 -0.000057798 0.000074570 -0.000180470 12 1 0.000040077 0.000057300 -0.000236061 13 1 -0.001788516 -0.001198597 0.002934613 14 1 -0.001788217 0.001198533 0.002934572 15 16 0.031748904 0.000005092 -0.041025421 16 8 0.003374964 -0.000003653 -0.017406879 17 8 0.009508764 0.000001238 -0.001764348 18 1 0.000312504 -0.001351828 0.001025986 19 1 0.000312477 0.001351614 0.001025908 ------------------------------------------------------------------- Cartesian Forces: Max 0.041025421 RMS 0.009700459 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 = 0.000002162 at pt 29 Maximum DWI gradient std dev = 0.001614630 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.66338 # 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 0.720366 0.709854 -0.608766 2 6 0 0.720352 -0.709884 -0.608729 3 6 0 1.824408 -1.409585 -0.110304 4 6 0 2.908627 -0.700271 0.416743 5 6 0 2.908640 0.700239 0.416715 6 6 0 1.824437 1.409552 -0.110366 7 6 0 -0.641219 1.271323 -0.807930 8 6 0 -0.641243 -1.271344 -0.807851 9 1 0 1.820769 -2.497583 -0.092535 10 1 0 3.751156 -1.241137 0.845919 11 1 0 3.751178 1.241106 0.845871 12 1 0 1.820821 2.497551 -0.092643 13 1 0 -0.745572 2.320422 -0.516475 14 1 0 -0.745606 -2.320431 -0.516355 15 16 0 -1.645595 0.000011 0.211166 16 8 0 -1.380287 0.000120 1.635782 17 8 0 -3.033840 -0.000047 -0.188542 18 1 0 -0.994268 -1.217693 -1.851248 19 1 0 -0.994237 1.217626 -1.851324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419738 0.000000 3 C 2.441187 1.398910 0.000000 4 C 2.797965 2.416658 1.398726 0.000000 5 C 2.416660 2.797961 2.429951 1.400510 0.000000 6 C 1.398911 2.441184 2.819137 2.429952 1.398727 7 C 1.486212 2.412206 3.708540 4.241275 3.798341 8 C 2.412210 1.486213 2.566149 3.798333 4.241270 9 H 3.430019 2.161768 1.088150 2.161742 3.415971 10 H 3.886922 3.403528 2.157566 1.089303 2.159395 11 H 3.403530 3.886918 3.413630 2.159395 1.089304 12 H 2.161769 3.430017 3.907178 3.415972 2.161742 13 H 2.179775 3.367521 4.547826 4.832045 4.104766 14 H 3.367528 2.179777 2.756717 4.104755 4.832037 15 S 2.602679 2.602668 3.759152 4.612331 4.612334 16 O 3.155070 3.155095 3.912309 4.513468 4.513446 17 O 3.843775 3.843746 5.059199 6.014117 6.014134 18 H 2.863419 2.177532 3.318531 4.543578 4.904570 19 H 2.177532 2.863416 4.228256 4.904571 4.543583 6 7 8 9 10 6 C 0.000000 7 C 2.566157 0.000000 8 C 3.708540 2.542667 0.000000 9 H 3.907178 4.558270 2.841979 0.000000 10 H 3.413632 5.323592 4.693510 2.487116 0.000000 11 H 2.157567 4.693519 5.323585 4.311018 2.482243 12 H 1.088150 2.841991 4.558273 4.995134 4.311019 13 H 2.756729 1.093821 3.605075 5.475309 5.895878 14 H 4.547826 3.605082 1.093822 2.607160 4.820947 15 S 3.759164 1.914044 1.914016 4.283210 5.573892 16 O 3.912262 2.852001 2.852043 4.412750 5.338194 17 O 5.059242 2.779327 2.779255 5.460232 6.974710 18 H 4.228260 2.721830 1.102807 3.557475 5.458416 19 H 3.318538 1.102804 2.721840 4.982006 5.986601 11 12 13 14 15 11 H 0.000000 12 H 2.487115 0.000000 13 H 4.820961 2.607179 0.000000 14 H 5.895869 5.475312 4.640854 0.000000 15 S 5.573896 4.283229 2.593032 2.593014 0.000000 16 O 5.338159 4.412676 3.227829 3.227922 1.449110 17 O 6.974735 5.460304 3.275406 3.275311 1.444642 18 H 5.986602 4.982013 3.789687 1.749229 2.482051 19 H 5.458423 3.557488 1.749232 3.789698 2.482080 16 17 18 19 16 O 0.000000 17 O 2.462193 0.000000 18 H 3.713685 2.899500 0.000000 19 H 3.713659 2.899577 2.435319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2706350 0.7320104 0.6760527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7680910728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= -0.000225 0.000000 0.000550 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) = -0.655893715114E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=3.39D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.16D-04 Max=8.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.60D-05 Max=4.40D-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=8.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.08D-09 Max=7.80D-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 -0.003321510 0.000512883 0.009195046 2 6 -0.003320747 -0.000513165 0.009194936 3 6 -0.001299264 -0.000790709 -0.002613745 4 6 0.000741643 0.000865892 -0.003162467 5 6 0.000741320 -0.000865772 -0.003162748 6 6 -0.001300055 0.000790368 -0.002614162 7 6 -0.014400270 -0.009411895 0.020730219 8 6 -0.014397015 0.009410045 0.020728697 9 1 0.000046482 -0.000064347 -0.000259737 10 1 -0.000024711 -0.000056052 -0.000242874 11 1 -0.000024746 0.000056104 -0.000242939 12 1 0.000046412 0.000064315 -0.000259801 13 1 -0.001539241 -0.000985754 0.002799718 14 1 -0.001538981 0.000985715 0.002799722 15 16 0.026665510 0.000004664 -0.036009494 16 8 0.004018138 -0.000003401 -0.016244666 17 8 0.008589248 0.000001339 -0.002771749 18 1 0.000158927 -0.001356223 0.001068051 19 1 0.000158859 0.001355997 0.001067994 ------------------------------------------------------------------- Cartesian Forces: Max 0.036009494 RMS 0.008462135 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 = 0.000001968 at pt 33 Maximum DWI gradient std dev = 0.001735625 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 = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 3.90755 # 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 0.717874 0.710207 -0.602159 2 6 0 0.717861 -0.710237 -0.602123 3 6 0 1.823506 -1.410168 -0.112033 4 6 0 2.909110 -0.699732 0.414363 5 6 0 2.909123 0.699700 0.414334 6 6 0 1.823534 1.410136 -0.112096 7 6 0 -0.650589 1.265647 -0.793799 8 6 0 -0.650611 -1.265668 -0.793721 9 1 0 1.821191 -2.498154 -0.094869 10 1 0 3.751102 -1.241535 0.843517 11 1 0 3.751123 1.241505 0.843469 12 1 0 1.821243 2.498123 -0.094978 13 1 0 -0.757626 2.312960 -0.492971 14 1 0 -0.757658 -2.312969 -0.492851 15 16 0 -1.639054 0.000012 0.202078 16 8 0 -1.377937 0.000118 1.627332 17 8 0 -3.029464 -0.000046 -0.190338 18 1 0 -0.993473 -1.229499 -1.842524 19 1 0 -0.993443 1.229430 -1.842601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420444 0.000000 3 C 2.441032 1.397334 0.000000 4 C 2.796920 2.415559 1.400124 0.000000 5 C 2.415562 2.796915 2.430467 1.399432 0.000000 6 C 1.397336 2.441028 2.820304 2.430469 1.400125 7 C 1.489272 2.411122 3.707552 4.241914 3.801504 8 C 2.411127 1.489272 2.570376 3.801495 4.241907 9 H 3.430486 2.161318 1.088124 2.162685 3.416014 10 H 3.885839 3.401868 2.158040 1.089346 2.159056 11 H 3.401870 3.885835 3.414683 2.159055 1.089346 12 H 2.161319 3.430484 3.908329 3.416015 2.162685 13 H 2.181247 3.365812 4.546322 4.831617 4.107415 14 H 3.365819 2.181249 2.760884 4.107403 4.831609 15 S 2.589649 2.589640 3.751879 4.606571 4.606574 16 O 3.141223 3.141248 3.906858 4.509973 4.509951 17 O 3.836221 3.836193 5.054294 6.010148 6.010165 18 H 2.868741 2.176440 3.310984 4.539201 4.903618 19 H 2.176441 2.868738 4.230549 4.903619 4.539206 6 7 8 9 10 6 C 0.000000 7 C 2.570386 0.000000 8 C 3.707551 2.531315 0.000000 9 H 3.908329 4.556797 2.849074 0.000000 10 H 3.414685 5.323688 4.696404 2.486808 0.000000 11 H 2.158041 4.696414 5.323681 4.311631 2.483040 12 H 1.088124 2.849088 4.556800 4.996277 4.311632 13 H 2.760896 1.094906 3.592838 5.473171 5.894851 14 H 4.546322 3.592844 1.094907 2.615941 4.823149 15 S 3.751889 1.889621 1.889598 4.278120 5.568362 16 O 3.906812 2.827096 2.827139 4.409282 5.335083 17 O 5.054337 2.761374 2.761306 5.456969 6.970381 18 H 4.230553 2.728213 1.104016 3.547693 5.452151 19 H 3.310991 1.104013 2.728223 4.987146 5.985951 11 12 13 14 15 11 H 0.000000 12 H 2.486807 0.000000 13 H 4.823164 2.615961 0.000000 14 H 5.894841 5.473174 4.625929 0.000000 15 S 5.568365 4.278137 2.570941 2.570927 0.000000 16 O 5.335048 4.409210 3.198391 3.198483 1.448975 17 O 6.970406 5.457040 3.256198 3.256106 1.444725 18 H 5.985951 4.987154 3.798148 1.746750 2.471613 19 H 5.452158 3.547707 1.746753 3.798159 2.471638 16 17 18 19 16 O 0.000000 17 O 2.455904 0.000000 18 H 3.701307 2.895951 0.000000 19 H 3.701280 2.896025 2.458929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2887026 0.7345963 0.6772349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1546788628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= -0.000226 0.000000 0.000592 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) = -0.692057146721E-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=7.97D-04 Max=7.73D-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=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.23D-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=7.20D-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 -0.003525828 0.000477393 0.008946919 2 6 -0.003525029 -0.000477723 0.008946775 3 6 -0.001177625 -0.000805256 -0.002144662 4 6 0.000589496 0.000612107 -0.003373804 5 6 0.000589139 -0.000611953 -0.003374120 6 6 -0.001178487 0.000804930 -0.002145064 7 6 -0.011347880 -0.006169631 0.017970464 8 6 -0.011345002 0.006167966 0.017969233 9 1 0.000049810 -0.000066640 -0.000277277 10 1 0.000012400 -0.000037577 -0.000309488 11 1 0.000012360 0.000037633 -0.000309557 12 1 0.000049729 0.000066606 -0.000277339 13 1 -0.001252422 -0.000760191 0.002621408 14 1 -0.001252205 0.000760182 0.002621457 15 16 0.021185608 0.000004078 -0.030518457 16 8 0.004559135 -0.000003122 -0.014673587 17 8 0.007430121 0.000001427 -0.003782497 18 1 0.000063386 -0.001374025 0.001054823 19 1 0.000063292 0.001373797 0.001054771 ------------------------------------------------------------------- Cartesian Forces: Max 0.030518457 RMS 0.007148229 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 = 0.000001715 at pt 33 Maximum DWI gradient std dev = 0.001974536 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 = 0.24410 NET REACTION COORDINATE UP TO THIS POINT = 4.15165 # 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 0.714833 0.710586 -0.594638 2 6 0 0.714821 -0.710616 -0.594601 3 6 0 1.822542 -1.410851 -0.113665 4 6 0 2.909576 -0.699290 0.411391 5 6 0 2.909588 0.699257 0.411362 6 6 0 1.822569 1.410818 -0.113728 7 6 0 -0.659056 1.261705 -0.779545 8 6 0 -0.659076 -1.261728 -0.779468 9 1 0 1.821711 -2.498833 -0.097755 10 1 0 3.751439 -1.241822 0.839986 11 1 0 3.751461 1.241792 0.839937 12 1 0 1.821762 2.498801 -0.097865 13 1 0 -0.768795 2.306522 -0.467239 14 1 0 -0.768825 -2.306532 -0.467118 15 16 0 -1.633125 0.000013 0.193155 16 8 0 -1.374862 0.000117 1.618483 17 8 0 -3.025110 -0.000045 -0.193099 18 1 0 -0.993212 -1.243654 -1.832622 19 1 0 -0.993183 1.243583 -1.832699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421202 0.000000 3 C 2.441075 1.395949 0.000000 4 C 2.795843 2.414352 1.401301 0.000000 5 C 2.414355 2.795838 2.431024 1.398547 0.000000 6 C 1.395951 2.441071 2.821668 2.431026 1.401302 7 C 1.491809 2.410765 3.707327 4.242518 3.803922 8 C 2.410769 1.491808 2.573705 3.803913 4.242511 9 H 3.431099 2.160969 1.088100 2.163570 3.416206 10 H 3.884716 3.400187 2.158394 1.089390 2.158755 11 H 3.400190 3.884711 3.415640 2.158754 1.089390 12 H 2.160969 3.431097 3.909684 3.416207 2.163570 13 H 2.182750 3.364589 4.545206 4.830870 4.109226 14 H 3.364595 2.182751 2.764481 4.109213 4.830861 15 S 2.576517 2.576509 3.745171 4.601389 4.601391 16 O 3.125620 3.125645 3.900584 4.505846 4.505824 17 O 3.827977 3.827950 5.049398 6.006234 6.006250 18 H 2.875600 2.175821 3.303216 4.534719 4.903286 19 H 2.175822 2.875596 4.234312 4.903286 4.534723 6 7 8 9 10 6 C 0.000000 7 C 2.573716 0.000000 8 C 3.707327 2.523432 0.000000 9 H 3.909684 4.556390 2.854727 0.000000 10 H 3.415642 5.323814 4.698476 2.486621 0.000000 11 H 2.158395 4.698487 5.323807 4.312247 2.483614 12 H 1.088100 2.854742 4.556393 4.997635 4.312248 13 H 2.764494 1.096003 3.583564 5.471625 5.893395 14 H 4.545206 3.583570 1.096003 2.623792 4.824408 15 S 3.745180 1.867304 1.867286 4.273728 5.563639 16 O 3.900539 2.802593 2.802637 4.405486 5.331739 17 O 5.049439 2.744840 2.744775 5.453872 6.966413 18 H 4.234317 2.738147 1.105037 3.536811 5.445599 19 H 3.303224 1.105034 2.738157 4.993930 5.985977 11 12 13 14 15 11 H 0.000000 12 H 2.486621 0.000000 13 H 4.824424 2.623812 0.000000 14 H 5.893384 5.471628 4.613054 0.000000 15 S 5.563641 4.273743 2.550132 2.550122 0.000000 16 O 5.331705 4.405415 3.168132 3.168224 1.448537 17 O 6.966437 5.453941 3.238266 3.238178 1.444582 18 H 5.985978 4.993939 3.810300 1.744895 2.461700 19 H 5.445606 3.536826 1.744898 3.810310 2.461722 16 17 18 19 16 O 0.000000 17 O 2.450541 0.000000 18 H 3.688190 2.891921 0.000000 19 H 3.688163 2.891994 2.487237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3061277 0.7372608 0.6782982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5315272394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= -0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722676168324E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=7.80D-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=8.58D-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=4.32D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003535301 0.000426998 0.008534723 2 6 -0.003534510 -0.000427364 0.008534574 3 6 -0.001063936 -0.000770838 -0.001662221 4 6 0.000499174 0.000413452 -0.003530057 5 6 0.000498782 -0.000413259 -0.003530397 6 6 -0.001064851 0.000770538 -0.001662596 7 6 -0.008387521 -0.003025928 0.015091725 8 6 -0.008385153 0.003024559 0.015090908 9 1 0.000050282 -0.000064003 -0.000284138 10 1 0.000053374 -0.000020328 -0.000377189 11 1 0.000053329 0.000020389 -0.000377259 12 1 0.000050191 0.000063969 -0.000284197 13 1 -0.000942389 -0.000538615 0.002399203 14 1 -0.000942218 0.000538638 0.002399292 15 16 0.015596672 0.000003338 -0.024852336 16 8 0.004929743 -0.000002828 -0.012743202 17 8 0.006074031 0.000001500 -0.004739452 18 1 0.000025202 -0.001392663 0.000996340 19 1 0.000025099 0.001392445 0.000996278 ------------------------------------------------------------------- Cartesian Forces: Max 0.024852336 RMS 0.005845054 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 = 0.000001360 at pt 33 Maximum DWI gradient std dev = 0.002344026 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 4.39563 # 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 0.711255 0.710983 -0.586095 2 6 0 0.711243 -0.711014 -0.586059 3 6 0 1.821504 -1.411615 -0.115130 4 6 0 2.910088 -0.698933 0.407682 5 6 0 2.910100 0.698901 0.407653 6 6 0 1.821530 1.411581 -0.115193 7 6 0 -0.666322 1.260013 -0.765324 8 6 0 -0.666340 -1.260037 -0.765248 9 1 0 1.822329 -2.499600 -0.101220 10 1 0 3.752375 -1.241973 0.834915 11 1 0 3.752395 1.241943 0.834865 12 1 0 1.822378 2.499567 -0.101331 13 1 0 -0.778420 2.301487 -0.439181 14 1 0 -0.778448 -2.301496 -0.439059 15 16 0 -1.628112 0.000014 0.184578 16 8 0 -1.370964 0.000114 1.609423 17 8 0 -3.020969 -0.000044 -0.197125 18 1 0 -0.993066 -1.260850 -1.821675 19 1 0 -0.993038 1.260777 -1.821753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421997 0.000000 3 C 2.441287 1.394738 0.000000 4 C 2.794696 2.413003 1.402234 0.000000 5 C 2.413006 2.794690 2.431588 1.397835 0.000000 6 C 1.394739 2.441283 2.823196 2.431590 1.402235 7 C 1.493745 2.411383 3.708049 4.243127 3.805458 8 C 2.411386 1.493743 2.575848 3.805448 4.243118 9 H 3.431827 2.160699 1.088075 2.164394 3.416520 10 H 3.883518 3.398465 2.158617 1.089434 2.158465 11 H 3.398467 3.883513 3.416460 2.158465 1.089434 12 H 2.160700 3.431824 3.911206 3.416521 2.164394 13 H 2.184128 3.363901 4.544418 4.829574 4.109815 14 H 3.363906 2.184129 2.767050 4.109802 4.829564 15 S 2.563601 2.563596 3.739301 4.597125 4.597126 16 O 3.108259 3.108284 3.893445 4.501139 4.501118 17 O 3.819209 3.819183 5.044681 6.002639 6.002654 18 H 2.884353 2.175715 3.294970 4.529944 4.903594 19 H 2.175716 2.884350 4.239798 4.903594 4.529949 6 7 8 9 10 6 C 0.000000 7 C 2.575860 0.000000 8 C 3.708047 2.520050 0.000000 9 H 3.911206 4.557314 2.858482 0.000000 10 H 3.416462 5.324057 4.699562 2.486574 0.000000 11 H 2.158617 4.699574 5.324048 4.312836 2.483916 12 H 1.088075 2.858498 4.557316 4.999167 4.312837 13 H 2.767063 1.097088 3.578175 5.470699 5.891309 14 H 4.544416 3.578179 1.097088 2.630099 4.824308 15 S 3.739307 1.847959 1.847946 4.270280 5.560135 16 O 3.893400 2.779081 2.779126 4.401363 5.328343 17 O 5.044720 2.730377 2.730316 5.451103 6.963166 18 H 4.239802 2.752706 1.105799 3.524332 5.438477 19 H 3.294978 1.105796 2.752715 5.002695 5.986700 11 12 13 14 15 11 H 0.000000 12 H 2.486573 0.000000 13 H 4.824325 2.630119 0.000000 14 H 5.891297 5.470701 4.602982 0.000000 15 S 5.560136 4.270292 2.531369 2.531363 0.000000 16 O 5.328310 4.401293 3.137547 3.137637 1.447864 17 O 6.963189 5.451170 3.222524 3.222440 1.444212 18 H 5.986700 5.002705 3.827219 1.743741 2.453185 19 H 5.438484 3.524347 1.743744 3.827229 2.453203 16 17 18 19 16 O 0.000000 17 O 2.446658 0.000000 18 H 3.674953 2.888112 0.000000 19 H 3.674925 2.888181 2.521627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3223318 0.7399431 0.6791704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8838375876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= -0.000161 0.000000 0.000660 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) = -0.748090053979E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-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=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.83D-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 -0.003352741 0.000367135 0.007944680 2 6 -0.003352007 -0.000367518 0.007944562 3 6 -0.000941361 -0.000690509 -0.001183943 4 6 0.000493855 0.000267408 -0.003617889 5 6 0.000493442 -0.000267171 -0.003618233 6 6 -0.000942295 0.000690246 -0.001184282 7 6 -0.005732694 -0.000311625 0.012311699 8 6 -0.005730920 0.000310623 0.012311372 9 1 0.000047880 -0.000056582 -0.000275059 10 1 0.000096795 -0.000005759 -0.000440663 11 1 0.000096746 0.000005823 -0.000440732 12 1 0.000047779 0.000056550 -0.000275112 13 1 -0.000634940 -0.000343901 0.002138383 14 1 -0.000634814 0.000343954 0.002138504 15 16 0.010318576 0.000002498 -0.019426635 16 8 0.005042022 -0.000002533 -0.010582034 17 8 0.004615036 0.000001555 -0.005560286 18 1 0.000034867 -0.001392032 0.000907876 19 1 0.000034773 0.001391838 0.000907792 ------------------------------------------------------------------- Cartesian Forces: Max 0.019426635 RMS 0.004664422 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 = 0.000000908 at pt 33 Maximum DWI gradient std dev = 0.002834673 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 = 0.24383 NET REACTION COORDINATE UP TO THIS POINT = 4.63946 # 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 0.707251 0.711383 -0.576591 2 6 0 0.707240 -0.711414 -0.576554 3 6 0 1.820417 -1.412418 -0.116321 4 6 0 2.910767 -0.698653 0.403125 5 6 0 2.910778 0.698621 0.403095 6 6 0 1.820442 1.412385 -0.116385 7 6 0 -0.672097 1.260904 -0.751388 8 6 0 -0.672113 -1.260930 -0.751312 9 1 0 1.823024 -2.500406 -0.105132 10 1 0 3.754166 -1.241973 0.827904 11 1 0 3.754186 1.241944 0.827853 12 1 0 1.823072 2.500373 -0.105243 13 1 0 -0.785762 2.298142 -0.409195 14 1 0 -0.785789 -2.298151 -0.409071 15 16 0 -1.624357 0.000015 0.176595 16 8 0 -1.366295 0.000112 1.600501 17 8 0 -3.017315 -0.000042 -0.202674 18 1 0 -0.992535 -1.281392 -1.809937 19 1 0 -0.992508 1.281316 -1.810017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422797 0.000000 3 C 2.441622 1.393695 0.000000 4 C 2.793480 2.411528 1.402907 0.000000 5 C 2.411531 2.793474 2.432112 1.397275 0.000000 6 C 1.393696 2.441618 2.824803 2.432114 1.402908 7 C 1.495035 2.413126 3.709797 4.243782 3.806046 8 C 2.413128 1.495032 2.576600 3.806035 4.243772 9 H 3.432610 2.160487 1.088048 2.165138 3.416911 10 H 3.882255 3.396728 2.158704 1.089476 2.158164 11 H 3.396730 3.882249 3.417100 2.158164 1.089476 12 H 2.160488 3.432607 3.912808 3.416912 2.165137 13 H 2.185157 3.363702 4.543809 4.827522 4.108855 14 H 3.363707 2.185158 2.768128 4.108841 4.827511 15 S 2.551416 2.551413 3.734600 4.594213 4.594214 16 O 3.089534 3.089560 3.885596 4.496136 4.496115 17 O 3.810292 3.810268 5.040428 5.999767 5.999781 18 H 2.895094 2.176084 3.286062 4.524709 4.904469 19 H 2.176085 2.895090 4.247041 4.904470 4.524714 6 7 8 9 10 6 C 0.000000 7 C 2.576612 0.000000 8 C 3.709794 2.521834 0.000000 9 H 3.912808 4.559686 2.859993 0.000000 10 H 3.417102 5.324507 4.699599 2.486668 0.000000 11 H 2.158704 4.699612 5.324497 4.313355 2.483917 12 H 1.088048 2.860010 4.559687 5.000779 4.313356 13 H 2.768141 1.098125 3.577283 5.470309 5.888445 14 H 4.543807 3.577287 1.098125 2.634235 4.822532 15 S 3.734604 1.832428 1.832419 4.268010 5.558349 16 O 3.885551 2.757334 2.757378 4.396991 5.325299 17 O 5.040465 2.718661 2.718605 5.448873 6.961138 18 H 4.247045 2.772450 1.106245 3.509947 5.430556 19 H 3.286070 1.106243 2.772458 5.013509 5.988033 11 12 13 14 15 11 H 0.000000 12 H 2.486667 0.000000 13 H 4.822549 2.634255 0.000000 14 H 5.888432 5.470310 4.596293 0.000000 15 S 5.558350 4.268019 2.515508 2.515505 0.000000 16 O 5.325266 4.396923 3.107545 3.107632 1.447101 17 O 6.961160 5.448937 3.210005 3.209924 1.443668 18 H 5.988032 5.013519 3.849402 1.743264 2.446940 19 H 5.430563 3.509964 1.743267 3.849411 2.446956 16 17 18 19 16 O 0.000000 17 O 2.444853 0.000000 18 H 3.662381 2.885288 0.000000 19 H 3.662353 2.885355 2.562708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3366707 0.7425242 0.6797629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1929981953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= -0.000084 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) = -0.769055719118E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-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=9.78D-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 -0.003004116 0.000301450 0.007195426 2 6 -0.003003488 -0.000301824 0.007195392 3 6 -0.000793964 -0.000574378 -0.000738373 4 6 0.000587756 0.000167562 -0.003630531 5 6 0.000587339 -0.000167282 -0.003630854 6 6 -0.000794867 0.000574170 -0.000738669 7 6 -0.003604244 0.001638982 0.009877527 8 6 -0.003603072 -0.001639623 0.009877674 9 1 0.000042663 -0.000045495 -0.000246095 10 1 0.000139246 0.000004789 -0.000492550 11 1 0.000139197 -0.000004725 -0.000492612 12 1 0.000042558 0.000045468 -0.000246141 13 1 -0.000366517 -0.000198853 0.001854983 14 1 -0.000366431 0.000198926 0.001855121 15 16 0.005835137 0.000001655 -0.014694636 16 8 0.004810832 -0.000002256 -0.008412369 17 8 0.003207904 0.000001594 -0.006149659 18 1 0.000072070 -0.001349455 0.000808237 19 1 0.000071997 0.001349296 0.000808130 ------------------------------------------------------------------- Cartesian Forces: Max 0.014694636 RMS 0.003706853 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 = 0.000000446 at pt 33 Maximum DWI gradient std dev = 0.003439589 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 = 0.24373 NET REACTION COORDINATE UP TO THIS POINT = 4.88320 # 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 0.703056 0.711760 -0.566395 2 6 0 0.703046 -0.711791 -0.566359 3 6 0 1.819360 -1.413196 -0.117127 4 6 0 2.911797 -0.698437 0.397690 5 6 0 2.911807 0.698405 0.397659 6 6 0 1.819385 1.413162 -0.117191 7 6 0 -0.676293 1.264200 -0.737959 8 6 0 -0.676307 -1.264226 -0.737881 9 1 0 1.823749 -2.501178 -0.109125 10 1 0 3.757060 -1.241840 0.818734 11 1 0 3.757079 1.241813 0.818682 12 1 0 1.823795 2.501144 -0.109237 13 1 0 -0.790416 2.296432 -0.378190 14 1 0 -0.790441 -2.296440 -0.378063 15 16 0 -1.622075 0.000016 0.169420 16 8 0 -1.361172 0.000110 1.592127 17 8 0 -3.014406 -0.000040 -0.209831 18 1 0 -0.991218 -1.304797 -1.797718 19 1 0 -0.991192 1.304719 -1.797799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423551 0.000000 3 C 2.442010 1.392816 0.000000 4 C 2.792248 2.410010 1.403330 0.000000 5 C 2.410013 2.792242 2.432551 1.396842 0.000000 6 C 1.392817 2.442006 2.826358 2.432553 1.403331 7 C 1.495736 2.415898 3.712434 4.244529 3.805813 8 C 2.415899 1.495733 2.576021 3.805802 4.244519 9 H 3.433368 2.160311 1.088020 2.165776 3.417314 10 H 3.880989 3.395061 2.158675 1.089512 2.157848 11 H 3.395063 3.880983 3.417538 2.157847 1.089512 12 H 2.160312 3.433365 3.914351 3.417315 2.165776 13 H 2.185650 3.363814 4.543174 4.824687 4.106347 14 H 3.363817 2.185651 2.767539 4.106333 4.824675 15 S 2.540519 2.540517 3.731321 4.593031 4.593031 16 O 3.070294 3.070319 3.877469 4.491426 4.491405 17 O 3.801753 3.801730 5.036954 5.998060 5.998073 18 H 2.907443 2.176794 3.276505 4.518961 4.905722 19 H 2.176794 2.907439 4.255693 4.905724 4.518967 6 7 8 9 10 6 C 0.000000 7 C 2.576033 0.000000 8 C 3.712430 2.528426 0.000000 9 H 3.914351 4.563300 2.859312 0.000000 10 H 3.417540 5.325237 4.698755 2.486874 0.000000 11 H 2.158675 4.698767 5.325226 4.313765 2.483653 12 H 1.088020 2.859329 4.563301 5.002322 4.313766 13 H 2.767552 1.099073 3.580599 5.470221 5.884856 14 H 4.543170 3.580602 1.099073 2.635951 4.819156 15 S 3.731323 1.820989 1.820983 4.266997 5.558679 16 O 3.877425 2.737934 2.737978 4.392541 5.323239 17 O 5.036989 2.709981 2.709928 5.447346 6.960802 18 H 4.255697 2.796786 1.106376 3.493811 5.421801 19 H 3.276514 1.106375 2.796793 5.025969 5.989750 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 4.819173 2.635970 0.000000 14 H 5.884842 5.470220 4.592872 0.000000 15 S 5.558678 4.267003 2.503011 2.503010 0.000000 16 O 5.323207 4.392474 3.079125 3.079208 1.446432 17 O 6.960823 5.447406 3.201291 3.201215 1.443059 18 H 5.989749 5.025978 3.876111 1.743298 2.443389 19 H 5.421809 3.493827 1.743301 3.876118 2.443402 16 17 18 19 16 O 0.000000 17 O 2.445452 0.000000 18 H 3.651123 2.883933 0.000000 19 H 3.651094 2.883996 2.609516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3488116 0.7448476 0.6800029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4447252916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000014 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) = -0.786516109940E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=4.08D-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=6.13D-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 -0.002546457 0.000235525 0.006350912 2 6 -0.002545968 -0.000235869 0.006350953 3 6 -0.000615002 -0.000440642 -0.000357594 4 6 0.000771261 0.000103880 -0.003575741 5 6 0.000770864 -0.000103567 -0.003576015 6 6 -0.000615828 0.000440506 -0.000357861 7 6 -0.002113157 0.002674305 0.007949955 8 6 -0.002112477 -0.002674697 0.007950451 9 1 0.000035424 -0.000033083 -0.000198284 10 1 0.000176032 0.000010801 -0.000526283 11 1 0.000175982 -0.000010736 -0.000526337 12 1 0.000035319 0.000033062 -0.000198324 13 1 -0.000169076 -0.000112738 0.001573886 14 1 -0.000169024 0.000112820 0.001574032 15 16 0.002476126 0.000000987 -0.010943059 16 8 0.004203192 -0.000002028 -0.006474399 17 8 0.002019574 0.000001600 -0.006442816 18 1 0.000111631 -0.001252584 0.000713323 19 1 0.000111586 0.001252458 0.000713200 ------------------------------------------------------------------- Cartesian Forces: Max 0.010943059 RMS 0.002998682 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 = 0.000000112 at pt 32 Maximum DWI gradient std dev = 0.004184675 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 = 0.24379 NET REACTION COORDINATE UP TO THIS POINT = 5.12699 # 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 0.698951 0.712092 -0.555857 2 6 0 0.698941 -0.712124 -0.555820 3 6 0 1.818453 -1.413881 -0.117479 4 6 0 2.913399 -0.698268 0.391402 5 6 0 2.913409 0.698237 0.391371 6 6 0 1.818475 1.413847 -0.117544 7 6 0 -0.679123 1.269188 -0.725050 8 6 0 -0.679137 -1.269215 -0.724972 9 1 0 1.824448 -2.501847 -0.112692 10 1 0 3.761218 -1.241624 0.807413 11 1 0 3.761237 1.241598 0.807360 12 1 0 1.824492 2.501814 -0.112804 13 1 0 -0.792631 2.295881 -0.347124 14 1 0 -0.792655 -2.295887 -0.346993 15 16 0 -1.621235 0.000016 0.163107 16 8 0 -1.356157 0.000107 1.584571 17 8 0 -3.012346 -0.000038 -0.218488 18 1 0 -0.988996 -1.329917 -1.785221 19 1 0 -0.988971 1.329836 -1.785305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424216 0.000000 3 C 2.442380 1.392089 0.000000 4 C 2.791092 2.408577 1.403556 0.000000 5 C 2.408580 2.791085 2.432879 1.396504 0.000000 6 C 1.392090 2.442375 2.827728 2.432881 1.403557 7 C 1.496019 2.419359 3.715628 4.245417 3.805085 8 C 2.419360 1.496015 2.574477 3.805073 4.245406 9 H 3.434027 2.160148 1.087993 2.166293 3.417668 10 H 3.879819 3.393570 2.158573 1.089541 2.157530 11 H 3.393572 3.879812 3.417793 2.157529 1.089541 12 H 2.160149 3.434024 3.915702 3.417669 2.166292 13 H 2.185583 3.363991 4.542337 4.821307 4.102751 14 H 3.363993 2.185583 2.765591 4.102737 4.821293 15 S 2.531250 2.531249 3.729516 4.593759 4.593758 16 O 3.051528 3.051554 3.869688 4.487816 4.487795 17 O 3.794031 3.794010 5.034458 5.997828 5.997840 18 H 2.920668 2.177666 3.266525 4.512799 4.907110 19 H 2.177666 2.920665 4.265121 4.907112 4.512804 6 7 8 9 10 6 C 0.000000 7 C 2.574488 0.000000 8 C 3.715624 2.538403 0.000000 9 H 3.915702 4.567665 2.856958 0.000000 10 H 3.417795 5.326280 4.697416 2.487134 0.000000 11 H 2.158573 4.697429 5.326269 4.314050 2.483223 12 H 1.087993 2.856974 4.567665 5.003661 4.314051 13 H 2.765604 1.099914 3.586859 5.470124 5.880854 14 H 4.542332 3.586862 1.099914 2.635630 4.814757 15 S 3.729516 1.813063 1.813059 4.267098 5.561260 16 O 3.869644 2.720899 2.720942 4.388249 5.322913 17 O 5.034491 2.703973 2.703923 5.446542 6.962412 18 H 4.265125 2.824063 1.106267 3.476528 5.412401 19 H 3.266533 1.106265 2.824069 5.039321 5.991569 11 12 13 14 15 11 H 0.000000 12 H 2.487132 0.000000 13 H 4.814774 2.635649 0.000000 14 H 5.880839 5.470122 4.591767 0.000000 15 S 5.561258 4.267101 2.493575 2.493575 0.000000 16 O 5.322882 4.388183 3.052799 3.052878 1.445969 17 O 6.962431 5.446598 3.196080 3.196007 1.442499 18 H 5.991567 5.039331 3.905521 1.743601 2.442219 19 H 5.412409 3.476544 1.743604 3.905528 2.442230 16 17 18 19 16 O 0.000000 17 O 2.448261 0.000000 18 H 3.641328 2.883951 0.000000 19 H 3.641300 2.884012 2.659754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3590230 0.7467801 0.6798616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6369180640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000112 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) = -0.801270405035E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002050046 0.000176913 0.005497709 2 6 -0.002049695 -0.000177220 0.005497843 3 6 -0.000411458 -0.000309181 -0.000061809 4 6 0.001008309 0.000065156 -0.003474402 5 6 0.001007960 -0.000064814 -0.003474621 6 6 -0.000412177 0.000309114 -0.000062048 7 6 -0.001190437 0.002928924 0.006516219 8 6 -0.001190105 -0.002929181 0.006516913 9 1 0.000028008 -0.000021835 -0.000139115 10 1 0.000203633 0.000012978 -0.000539988 11 1 0.000203585 -0.000012917 -0.000540031 12 1 0.000027910 0.000021824 -0.000139153 13 1 -0.000050019 -0.000075386 0.001316165 14 1 -0.000049990 0.000075468 0.001316306 15 16 0.000241165 0.000000502 -0.008152912 16 8 0.003268512 -0.000001838 -0.004891384 17 8 0.001141407 0.000001594 -0.006445666 18 1 0.000136730 -0.001108974 0.000630052 19 1 0.000136706 0.001108871 0.000629921 ------------------------------------------------------------------- Cartesian Forces: Max 0.008152912 RMS 0.002485151 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 = 0.000000052 at pt 73 Maximum DWI gradient std dev = 0.005005715 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 = 0.24394 NET REACTION COORDINATE UP TO THIS POINT = 5.37093 # 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 0.695161 0.712371 -0.545222 2 6 0 0.695152 -0.712403 -0.545185 3 6 0 1.817822 -1.414431 -0.117371 4 6 0 2.915789 -0.698131 0.384267 5 6 0 2.915799 0.698101 0.384236 6 6 0 1.817843 1.414397 -0.117436 7 6 0 -0.680959 1.274995 -0.712502 8 6 0 -0.680973 -1.275022 -0.712422 9 1 0 1.825101 -2.502375 -0.115372 10 1 0 3.766729 -1.241384 0.794054 11 1 0 3.766746 1.241360 0.794000 12 1 0 1.825143 2.502341 -0.115485 13 1 0 -0.793115 2.295847 -0.316622 14 1 0 -0.793139 -2.295852 -0.316488 15 16 0 -1.621635 0.000017 0.157580 16 8 0 -1.351936 0.000104 1.577917 17 8 0 -3.011061 -0.000036 -0.228455 18 1 0 -0.986000 -1.355465 -1.772499 19 1 0 -0.985976 1.355382 -1.772586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424774 0.000000 3 C 2.442685 1.391494 0.000000 4 C 2.790099 2.407346 1.403659 0.000000 5 C 2.407348 2.790092 2.433095 1.396231 0.000000 6 C 1.391494 2.442680 2.828827 2.433097 1.403660 7 C 1.496074 2.423103 3.719019 4.246496 3.804249 8 C 2.423103 1.496071 2.572449 3.804238 4.246485 9 H 3.434549 2.159982 1.087971 2.166688 3.417934 10 H 3.878833 3.392339 2.158443 1.089563 2.157229 11 H 3.392341 3.878827 3.417912 2.157228 1.089564 12 H 2.159983 3.434546 3.916779 3.417935 2.166687 13 H 2.185091 3.364038 4.541239 4.817792 4.098785 14 H 3.364039 2.185091 2.762909 4.098770 4.817778 15 S 2.523673 2.523673 3.729091 4.596413 4.596411 16 O 3.034081 3.034106 3.862936 4.486180 4.486160 17 O 3.787340 3.787321 5.032987 5.999193 5.999204 18 H 2.934018 2.178555 3.256432 4.506406 4.908429 19 H 2.178556 2.934014 4.274679 4.908431 4.506411 6 7 8 9 10 6 C 0.000000 7 C 2.572460 0.000000 8 C 3.719013 2.550016 0.000000 9 H 3.916779 4.572245 2.853642 0.000000 10 H 3.417915 5.327646 4.696025 2.487382 0.000000 11 H 2.158444 4.696037 5.327634 4.314220 2.482744 12 H 1.087971 2.853657 4.572244 5.004716 4.314221 13 H 2.762921 1.100654 3.594487 5.469780 5.876886 14 H 4.541233 3.594490 1.100654 2.634062 4.810156 15 S 3.729090 1.807618 1.807615 4.268074 5.566026 16 O 3.862893 2.705840 2.705880 4.384426 5.325079 17 O 5.033017 2.699884 2.699838 5.446371 6.965982 18 H 4.274682 2.852361 1.106019 3.458868 5.402652 19 H 3.256440 1.106018 2.852367 5.052801 5.993249 11 12 13 14 15 11 H 0.000000 12 H 2.487380 0.000000 13 H 4.810172 2.634078 0.000000 14 H 5.876870 5.469777 4.591699 0.000000 15 S 5.566023 4.268076 2.486393 2.486395 0.000000 16 O 5.325049 4.384362 3.028530 3.028603 1.445715 17 O 6.965999 5.446422 3.193452 3.193384 1.442057 18 H 5.993248 5.052810 3.935590 1.743987 2.442656 19 H 5.402659 3.458885 1.743990 3.935596 2.442666 16 17 18 19 16 O 0.000000 17 O 2.452687 0.000000 18 H 3.632735 2.884810 0.000000 19 H 3.632708 2.884868 2.710847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3679561 0.7482375 0.6793426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7766948609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000193 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) = -0.813853046612E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001571400 0.000130757 0.004707373 2 6 -0.001571166 -0.000131027 0.004707572 3 6 -0.000199082 -0.000194102 0.000146172 4 6 0.001252406 0.000042006 -0.003348826 5 6 0.001252112 -0.000041650 -0.003348986 6 6 -0.000199673 0.000194100 0.000145939 7 6 -0.000661485 0.002697314 0.005449273 8 6 -0.000661363 -0.002697527 0.005450028 9 1 0.000022652 -0.000013028 -0.000079332 10 1 0.000221118 0.000012764 -0.000536986 11 1 0.000221074 -0.000012708 -0.000537015 12 1 0.000022563 0.000013023 -0.000079369 13 1 0.000007841 -0.000066980 0.001090243 14 1 0.000007858 0.000067050 0.001090373 15 16 -0.001109791 0.000000204 -0.006107850 16 8 0.002113778 -0.000001673 -0.003639849 17 8 0.000563105 0.000001563 -0.006223099 18 1 0.000144733 -0.000940106 0.000557232 19 1 0.000144721 0.000940018 0.000557105 ------------------------------------------------------------------- Cartesian Forces: Max 0.006223099 RMS 0.002097152 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 = 0.005761033 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 = 0.24401 NET REACTION COORDINATE UP TO THIS POINT = 5.61494 # 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 0.691846 0.712600 -0.534615 2 6 0 0.691837 -0.712633 -0.534578 3 6 0 1.817591 -1.414826 -0.116842 4 6 0 2.919142 -0.698013 0.376260 5 6 0 2.919151 0.697984 0.376229 6 6 0 1.817611 1.414792 -0.116908 7 6 0 -0.682119 1.280900 -0.700155 8 6 0 -0.682132 -1.280927 -0.700073 9 1 0 1.825751 -2.502751 -0.116878 10 1 0 3.773628 -1.241168 0.778777 11 1 0 3.773644 1.241145 0.778722 12 1 0 1.825790 2.502717 -0.116992 13 1 0 -0.792598 2.295815 -0.287089 14 1 0 -0.792622 -2.295818 -0.286951 15 16 0 -1.623038 0.000017 0.152749 16 8 0 -1.349234 0.000101 1.572198 17 8 0 -3.010391 -0.000033 -0.239536 18 1 0 -0.982438 -1.380328 -1.759578 19 1 0 -0.982413 1.380241 -1.759667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425233 0.000000 3 C 2.442904 1.391007 0.000000 4 C 2.789332 2.406393 1.403705 0.000000 5 C 2.406396 2.789325 2.433212 1.395997 0.000000 6 C 1.391007 2.442899 2.829619 2.433215 1.403705 7 C 1.496044 2.426797 3.722330 4.247805 3.803622 8 C 2.426796 1.496041 2.570350 3.803611 4.247794 9 H 3.434928 2.159805 1.087956 2.166973 3.418097 10 H 3.878091 3.391413 2.158326 1.089579 2.156962 11 H 3.391415 3.878084 3.417947 2.156962 1.089579 12 H 2.159805 3.434924 3.917552 3.418098 2.166972 13 H 2.184357 3.363861 4.539926 4.814567 4.095136 14 H 3.363861 2.184357 2.760126 4.095122 4.814553 15 S 2.517724 2.517725 3.729932 4.600935 4.600933 16 O 3.018662 3.018686 3.857935 4.487390 4.487371 17 O 3.781729 3.781712 5.032505 6.002146 6.002155 18 H 2.946880 2.179366 3.246526 4.499965 4.909526 19 H 2.179367 2.946877 4.283842 4.909528 4.499970 6 7 8 9 10 6 C 0.000000 7 C 2.570360 0.000000 8 C 3.722324 2.561827 0.000000 9 H 3.917552 4.576640 2.849990 0.000000 10 H 3.417950 5.329329 4.694930 2.487572 0.000000 11 H 2.158326 4.694942 5.329317 4.314296 2.482314 12 H 1.087956 2.850004 4.576638 5.005469 4.314297 13 H 2.760137 1.101309 3.602200 5.469091 5.873393 14 H 4.539919 3.602202 1.101309 2.632038 4.806111 15 S 3.729929 1.803728 1.803726 4.269741 5.572832 16 O 3.857893 2.692410 2.692447 4.381527 5.330477 17 O 5.032532 2.697000 2.696957 5.446734 6.971391 18 H 4.283846 2.880052 1.105719 3.441544 5.392844 19 H 3.246535 1.105718 2.880057 5.065785 5.994615 11 12 13 14 15 11 H 0.000000 12 H 2.487570 0.000000 13 H 4.806126 2.632052 0.000000 14 H 5.873377 5.469087 4.591633 0.000000 15 S 5.572828 4.269741 2.480681 2.480682 0.000000 16 O 5.330448 4.381464 3.006175 3.006243 1.445615 17 O 6.971406 5.446781 3.192457 3.192394 1.441748 18 H 5.994614 5.065794 3.964629 1.744358 2.443914 19 H 5.392851 3.441560 1.744360 3.964635 2.443923 16 17 18 19 16 O 0.000000 17 O 2.458012 0.000000 18 H 3.625031 2.885886 0.000000 19 H 3.625006 2.885940 2.760569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762172 0.7491651 0.6784573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8720544372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000255 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) = -0.824635730634E-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=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001144391 0.000097166 0.004021043 2 6 -0.001144244 -0.000097403 0.004021282 3 6 0.000005752 -0.000102413 0.000274437 4 6 0.001463935 0.000027800 -0.003214282 5 6 0.001463693 -0.000027451 -0.003214391 6 6 0.000005274 0.000102461 0.000274198 7 6 -0.000357782 0.002253548 0.004620115 8 6 -0.000357773 -0.002253764 0.004620845 9 1 0.000020922 -0.000006662 -0.000028422 10 1 0.000229395 0.000011594 -0.000522972 11 1 0.000229357 -0.000011546 -0.000522989 12 1 0.000020848 0.000006665 -0.000028460 13 1 0.000029318 -0.000069434 0.000896129 14 1 0.000029329 0.000069494 0.000896249 15 16 -0.001859302 0.000000039 -0.004577399 16 8 0.000863396 -0.000001523 -0.002636498 17 8 0.000219947 0.000001508 -0.005860349 18 1 0.000141166 -0.000768740 0.000490792 19 1 0.000141160 0.000768659 0.000490672 ------------------------------------------------------------------- Cartesian Forces: Max 0.005860349 RMS 0.001795148 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 = 0.006339900 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 = 0.24400 NET REACTION COORDINATE UP TO THIS POINT = 5.85894 # 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 0.689115 0.712785 -0.524105 2 6 0 0.689106 -0.712819 -0.524067 3 6 0 1.817866 -1.415071 -0.115974 4 6 0 2.923546 -0.697907 0.367376 5 6 0 2.923555 0.697879 0.367344 6 6 0 1.817884 1.415037 -0.116041 7 6 0 -0.682787 1.286419 -0.687976 8 6 0 -0.682800 -1.286447 -0.687892 9 1 0 1.826498 -2.502986 -0.117152 10 1 0 3.781880 -1.241004 0.761727 11 1 0 3.781894 1.240982 0.761672 12 1 0 1.826535 2.502953 -0.117268 13 1 0 -0.791599 2.295498 -0.258941 14 1 0 -0.791623 -2.295500 -0.258799 15 16 0 -1.625235 0.000017 0.148579 16 8 0 -1.348752 0.000098 1.567498 17 8 0 -3.010160 -0.000030 -0.251520 18 1 0 -0.978476 -1.403599 -1.746580 19 1 0 -0.978451 1.403510 -1.746672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425605 0.000000 3 C 2.443035 1.390609 0.000000 4 C 2.788813 2.405746 1.403738 0.000000 5 C 2.405748 2.788806 2.433249 1.395786 0.000000 6 C 1.390610 2.443030 2.830107 2.433251 1.403739 7 C 1.496003 2.430208 3.725385 4.249348 3.803391 8 C 2.430207 1.496000 2.568456 3.803381 4.249337 9 H 3.435177 2.159615 1.087951 2.167163 3.418158 10 H 3.877609 3.390795 2.158242 1.089589 2.156740 11 H 3.390797 3.877603 3.417936 2.156739 1.089589 12 H 2.159615 3.435173 3.918033 3.418160 2.167163 13 H 2.183530 3.363444 4.538509 4.811970 4.092309 14 H 3.363443 2.183530 2.757714 4.092295 4.811955 15 S 2.513315 2.513317 3.731943 4.607209 4.607207 16 O 3.005931 3.005954 3.855418 4.492220 4.492201 17 O 3.777174 3.777158 5.032946 6.006575 6.006583 18 H 2.958781 2.180033 3.237056 4.493616 4.910267 19 H 2.180034 2.958777 4.292198 4.910269 4.493621 6 7 8 9 10 6 C 0.000000 7 C 2.568465 0.000000 8 C 3.725379 2.572865 0.000000 9 H 3.918033 4.580605 2.846452 0.000000 10 H 3.417939 5.331300 4.694340 2.487679 0.000000 11 H 2.158242 4.694350 5.331288 4.314303 2.481986 12 H 1.087951 2.846464 4.580602 5.005939 4.314304 13 H 2.757724 1.101886 3.609178 5.468088 5.870717 14 H 4.538501 3.609180 1.101886 2.630147 4.803162 15 S 3.731940 1.800795 1.800793 4.272013 5.581484 16 O 3.855378 2.680539 2.680574 4.380147 5.339755 17 O 5.032970 2.694830 2.694790 5.447578 6.978430 18 H 4.292202 2.905902 1.105426 3.425137 5.383217 19 H 3.237064 1.105425 2.905906 5.077774 5.995521 11 12 13 14 15 11 H 0.000000 12 H 2.487677 0.000000 13 H 4.803176 2.630159 0.000000 14 H 5.870701 5.468083 4.590998 0.000000 15 S 5.581480 4.272011 2.475935 2.475937 0.000000 16 O 5.339726 4.380087 2.985826 2.985888 1.445605 17 O 6.978443 5.447620 3.192415 3.192357 1.441561 18 H 5.995520 5.077784 3.991405 1.744675 2.445416 19 H 5.383224 3.425153 1.744678 3.991409 2.445424 16 17 18 19 16 O 0.000000 17 O 2.463555 0.000000 18 H 3.618091 2.886685 0.000000 19 H 3.618068 2.886736 2.807109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3841435 0.7495249 0.6772203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9277659060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000305 0.000000 0.000528 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) = -0.833946049214E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-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 -0.000784674 0.000073065 0.003453673 2 6 -0.000784590 -0.000073270 0.003453919 3 6 0.000190376 -0.000035826 0.000335358 4 6 0.001618776 0.000018275 -0.003078575 5 6 0.001618580 -0.000017944 -0.003078654 6 6 0.000190000 0.000035899 0.000335108 7 6 -0.000167283 0.001775219 0.003950428 8 6 -0.000167326 -0.001775448 0.003951089 9 1 0.000023102 -0.000002194 0.000008130 10 1 0.000230127 0.000010427 -0.000503134 11 1 0.000230096 -0.000010385 -0.000503145 12 1 0.000023039 0.000002200 0.000008091 13 1 0.000033835 -0.000071376 0.000732465 14 1 0.000033844 0.000071427 0.000732569 15 16 -0.002230593 -0.000000048 -0.003400332 16 8 -0.000363361 -0.000001373 -0.001815906 17 8 0.000041459 0.000001426 -0.005437214 18 1 0.000132299 -0.000611694 0.000428118 19 1 0.000132294 0.000611619 0.000428012 ------------------------------------------------------------------- Cartesian Forces: Max 0.005437214 RMS 0.001564708 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 = 0.006616526 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 = 0.24394 NET REACTION COORDINATE UP TO THIS POINT = 6.10288 # 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 0.687036 0.712932 -0.513761 2 6 0 0.687028 -0.712966 -0.513722 3 6 0 1.818716 -1.415183 -0.114885 4 6 0 2.928964 -0.697809 0.357686 5 6 0 2.928972 0.697782 0.357654 6 6 0 1.818733 1.415150 -0.114953 7 6 0 -0.683044 1.291270 -0.676059 8 6 0 -0.683057 -1.291298 -0.675973 9 1 0 1.827477 -2.503102 -0.116374 10 1 0 3.791328 -1.240899 0.743167 11 1 0 3.791341 1.240879 0.743112 12 1 0 1.827512 2.503068 -0.116491 13 1 0 -0.790405 2.294823 -0.232656 14 1 0 -0.790428 -2.294823 -0.232510 15 16 0 -1.628031 0.000017 0.145081 16 8 0 -1.351027 0.000095 1.563934 17 8 0 -3.010194 -0.000026 -0.264152 18 1 0 -0.974229 -1.424582 -1.733739 19 1 0 -0.974204 1.424490 -1.733835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425898 0.000000 3 C 2.443087 1.390287 0.000000 4 C 2.788521 2.405381 1.403781 0.000000 5 C 2.405384 2.788515 2.433225 1.395590 0.000000 6 C 1.390287 2.443083 2.830333 2.433227 1.403782 7 C 1.495972 2.433189 3.728083 4.251077 3.803609 8 C 2.433188 1.495969 2.566911 3.803600 4.251067 9 H 3.435316 2.159420 1.087955 2.167277 3.418135 10 H 3.877364 3.390451 2.158200 1.089593 2.156562 11 H 3.390453 3.877358 3.417905 2.156561 1.089593 12 H 2.159421 3.435313 3.918262 3.418136 2.167277 13 H 2.182711 3.362826 4.537127 4.810203 4.090570 14 H 3.362825 2.182711 2.755945 4.090558 4.810188 15 S 2.510349 2.510351 3.735028 4.615015 4.615012 16 O 2.996440 2.996461 3.855997 4.501158 4.501140 17 O 3.773609 3.773595 5.034215 6.012253 6.012260 18 H 2.969362 2.180507 3.228206 4.487446 4.910532 19 H 2.180507 2.969358 4.299435 4.910533 4.487450 6 7 8 9 10 6 C 0.000000 7 C 2.566919 0.000000 8 C 3.728077 2.582568 0.000000 9 H 3.918262 4.584017 2.843308 0.000000 10 H 3.417907 5.333486 4.694317 2.487705 0.000000 11 H 2.158200 4.694327 5.333475 4.314263 2.481777 12 H 1.087955 2.843318 4.584015 5.006170 4.314264 13 H 2.755953 1.102384 3.615013 5.466892 5.869057 14 H 4.537118 3.615015 1.102384 2.628744 4.801582 15 S 3.735024 1.798501 1.798500 4.274868 5.591692 16 O 3.855959 2.670375 2.670406 4.380904 5.353273 17 O 5.034236 2.693092 2.693056 5.448880 6.986785 18 H 4.299440 2.929049 1.105176 3.410078 5.373949 19 H 3.228214 1.105175 2.929052 5.088377 5.995842 11 12 13 14 15 11 H 0.000000 12 H 2.487703 0.000000 13 H 4.801595 2.628754 0.000000 14 H 5.869040 5.466885 4.589646 0.000000 15 S 5.591688 4.274864 2.471930 2.471931 0.000000 16 O 5.353246 4.380846 2.967795 2.967850 1.445640 17 O 6.986796 5.448916 3.192928 3.192876 1.441474 18 H 5.995842 5.088386 4.015098 1.744933 2.446815 19 H 5.373955 3.410094 1.744935 4.015102 2.446822 16 17 18 19 16 O 0.000000 17 O 2.468752 0.000000 18 H 3.611971 2.886902 0.000000 19 H 3.611949 2.886949 2.849073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918026 0.7493073 0.6756615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9463097428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000345 0.000000 0.000476 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) = -0.842109975911E-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=1.15D-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=9.13D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495936 0.000055096 0.003001999 2 6 -0.000495899 -0.000055274 0.003002229 3 6 0.000346678 0.000007737 0.000343344 4 6 0.001710027 0.000011095 -0.002945251 5 6 0.001709870 -0.000010800 -0.002945318 6 6 0.000346378 -0.000007648 0.000343075 7 6 -0.000033233 0.001350217 0.003407908 8 6 -0.000033295 -0.001350447 0.003408473 9 1 0.000028243 0.000000890 0.000029460 10 1 0.000225274 0.000009610 -0.000480849 11 1 0.000225249 -0.000009573 -0.000480855 12 1 0.000028192 -0.000000883 0.000029418 13 1 0.000032378 -0.000068532 0.000598845 14 1 0.000032385 0.000068574 0.000598937 15 16 -0.002375688 -0.000000089 -0.002483867 16 8 -0.001465811 -0.000001224 -0.001149455 17 8 -0.000028909 0.000001320 -0.005017260 18 1 0.000122050 -0.000478596 0.000369630 19 1 0.000122044 0.000478528 0.000369537 ------------------------------------------------------------------- Cartesian Forces: Max 0.005017260 RMS 0.001399195 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 = 0.006476135 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 = 0.24391 NET REACTION COORDINATE UP TO THIS POINT = 6.34679 # 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 0.685621 0.713041 -0.503672 2 6 0 0.685614 -0.713076 -0.503633 3 6 0 1.820152 -1.415197 -0.113721 4 6 0 2.935222 -0.697719 0.347367 5 6 0 2.935229 0.697693 0.347335 6 6 0 1.820169 1.415164 -0.113790 7 6 0 -0.682922 1.295334 -0.664544 8 6 0 -0.682935 -1.295364 -0.664456 9 1 0 1.828804 -2.503127 -0.114891 10 1 0 3.801677 -1.240846 0.723511 11 1 0 3.801690 1.240827 0.723455 12 1 0 1.828836 2.503094 -0.115010 13 1 0 -0.789141 2.293846 -0.208615 14 1 0 -0.789165 -2.293845 -0.208465 15 16 0 -1.631239 0.000017 0.142270 16 8 0 -1.356269 0.000092 1.561567 17 8 0 -3.010335 -0.000023 -0.277151 18 1 0 -0.969790 -1.442872 -1.721315 19 1 0 -0.969765 1.442777 -1.721414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426117 0.000000 3 C 2.443075 1.390029 0.000000 4 C 2.788408 2.405239 1.403837 0.000000 5 C 2.405241 2.788402 2.433161 1.395412 0.000000 6 C 1.390030 2.443071 2.830360 2.433163 1.403838 7 C 1.495946 2.435671 3.730384 4.252904 3.804220 8 C 2.435669 1.495944 2.565758 3.804212 4.252894 9 H 3.435368 2.159233 1.087966 2.167335 3.418052 10 H 3.877300 3.390321 2.158193 1.089594 2.156426 11 H 3.390322 3.877294 3.417867 2.156425 1.089594 12 H 2.159234 3.435365 3.918300 3.418053 2.167335 13 H 2.181955 3.362070 4.535903 4.809310 4.089954 14 H 3.362068 2.181955 2.754911 4.089942 4.809296 15 S 2.508682 2.508684 3.739045 4.624010 4.624006 16 O 2.990455 2.990475 3.859959 4.514213 4.514196 17 O 3.770924 3.770912 5.036172 6.018842 6.018848 18 H 2.978422 2.180760 3.220078 4.481498 4.910245 19 H 2.180760 2.978418 4.305384 4.910245 4.481502 6 7 8 9 10 6 C 0.000000 7 C 2.565765 0.000000 8 C 3.730378 2.590698 0.000000 9 H 3.918300 4.586850 2.840695 0.000000 10 H 3.417870 5.335779 4.694803 2.487670 0.000000 11 H 2.158193 4.694811 5.335768 4.314197 2.481673 12 H 1.087966 2.840704 4.586847 5.006221 4.314198 13 H 2.754918 1.102805 3.619599 5.465654 5.868434 14 H 4.535894 3.619600 1.102805 2.627987 4.801376 15 S 3.739040 1.796692 1.796690 4.278289 5.603049 16 O 3.859923 2.662070 2.662098 4.384211 5.370910 17 O 5.036190 2.691631 2.691599 5.450608 6.996033 18 H 4.305389 2.949039 1.104987 3.396597 5.365155 19 H 3.220086 1.104986 2.949041 5.097359 5.995511 11 12 13 14 15 11 H 0.000000 12 H 2.487668 0.000000 13 H 4.801389 2.627995 0.000000 14 H 5.868418 5.465646 4.587691 0.000000 15 S 5.603044 4.278284 2.468583 2.468584 0.000000 16 O 5.370883 4.384156 2.952369 2.952418 1.445688 17 O 6.996042 5.450639 3.193780 3.193734 1.441465 18 H 5.995512 5.097369 4.035338 1.745136 2.447936 19 H 5.365161 3.396613 1.745137 4.035341 2.447942 16 17 18 19 16 O 0.000000 17 O 2.473221 0.000000 18 H 3.606775 2.886390 0.000000 19 H 3.606756 2.886433 2.885648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991095 0.7485515 0.6738365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9306459913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000377 0.000000 0.000411 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) = -0.849436384544E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=4.88D-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 -0.000274267 0.000041081 0.002651222 2 6 -0.000274243 -0.000041233 0.002651438 3 6 0.000470750 0.000032987 0.000314310 4 6 0.001744669 0.000005386 -0.002816453 5 6 0.001744552 -0.000005130 -0.002816520 6 6 0.000470516 -0.000032899 0.000314031 7 6 0.000066738 0.001008942 0.002980716 8 6 0.000066673 -0.001009158 0.002981183 9 1 0.000034769 0.000002894 0.000038188 10 1 0.000216935 0.000009072 -0.000457881 11 1 0.000216915 -0.000009042 -0.000457887 12 1 0.000034726 -0.000002886 0.000038143 13 1 0.000029795 -0.000061683 0.000494395 14 1 0.000029800 0.000061719 0.000494474 15 16 -0.002393317 -0.000000100 -0.001775192 16 8 -0.002376844 -0.000001080 -0.000627681 17 8 -0.000032514 0.000001191 -0.004642259 18 1 0.000112177 -0.000372895 0.000317926 19 1 0.000112172 0.000372835 0.000317847 ------------------------------------------------------------------- Cartesian Forces: Max 0.004642259 RMS 0.001288426 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 = 0.000000049 at pt 46 Maximum DWI gradient std dev = 0.005943147 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 = 0.24393 NET REACTION COORDINATE UP TO THIS POINT = 6.59072 # 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 0.684821 0.713115 -0.493917 2 6 0 0.684813 -0.713151 -0.493877 3 6 0 1.822121 -1.415144 -0.112620 4 6 0 2.942068 -0.697640 0.336654 5 6 0 2.942074 0.697615 0.336621 6 6 0 1.822137 1.415112 -0.112690 7 6 0 -0.682462 1.298627 -0.653520 8 6 0 -0.682475 -1.298657 -0.653431 9 1 0 1.830535 -2.503092 -0.113098 10 1 0 3.812561 -1.240831 0.703248 11 1 0 3.812573 1.240814 0.703192 12 1 0 1.830566 2.503059 -0.113219 13 1 0 -0.787852 2.292668 -0.186913 14 1 0 -0.787875 -2.292667 -0.186759 15 16 0 -1.634688 0.000016 0.140116 16 8 0 -1.364298 0.000089 1.560334 17 8 0 -3.010450 -0.000020 -0.290267 18 1 0 -0.965255 -1.458444 -1.709477 19 1 0 -0.965231 1.458346 -1.709578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426265 0.000000 3 C 2.443016 1.389828 0.000000 4 C 2.788412 2.405248 1.403901 0.000000 5 C 2.405250 2.788407 2.433077 1.395255 0.000000 6 C 1.389828 2.443012 2.830256 2.433079 1.403902 7 C 1.495914 2.437658 3.732300 4.254731 3.805109 8 C 2.437656 1.495912 2.564966 3.805102 4.254723 9 H 3.435356 2.159065 1.087980 2.167357 3.417936 10 H 3.877353 3.390334 2.158212 1.089590 2.156325 11 H 3.390335 3.877349 3.417830 2.156324 1.089590 12 H 2.159065 3.435353 3.918212 3.417937 2.167357 13 H 2.181285 3.361237 4.534904 4.809196 4.090310 14 H 3.361235 2.181285 2.754564 4.090299 4.809182 15 S 2.508112 2.508114 3.743806 4.633794 4.633790 16 O 2.987849 2.987867 3.867161 4.530895 4.530878 17 O 3.768961 3.768950 5.038639 6.025958 6.025963 18 H 2.985968 2.180796 3.212677 4.475784 4.909413 19 H 2.180796 2.985963 4.310053 4.909412 4.475788 6 7 8 9 10 6 C 0.000000 7 C 2.564972 0.000000 8 C 3.732295 2.597284 0.000000 9 H 3.918212 4.589147 2.838634 0.000000 10 H 3.417832 5.338061 4.695666 2.487599 0.000000 11 H 2.158212 4.695673 5.338052 4.314120 2.481645 12 H 1.087980 2.838642 4.589144 5.006150 4.314121 13 H 2.754570 1.103154 3.623032 5.464496 5.868714 14 H 4.534895 3.623033 1.103154 2.627884 4.802342 15 S 3.743801 1.795266 1.795265 4.282223 5.615100 16 O 3.867127 2.655608 2.655632 4.390131 5.392064 17 O 5.038654 2.690347 2.690319 5.452696 7.005724 18 H 4.310059 2.965882 1.104866 3.384695 5.356877 19 H 3.212685 1.104865 2.965884 5.104708 5.994547 11 12 13 14 15 11 H 0.000000 12 H 2.487597 0.000000 13 H 4.802353 2.627890 0.000000 14 H 5.868698 5.464488 4.585336 0.000000 15 S 5.615094 4.282217 2.465833 2.465834 0.000000 16 O 5.392039 4.390079 2.939572 2.939614 1.445729 17 O 7.005732 5.452723 3.194847 3.194806 1.441510 18 H 5.994548 5.104719 4.052224 1.745297 2.448722 19 H 5.356883 3.384711 1.745298 4.052226 2.448728 16 17 18 19 16 O 0.000000 17 O 2.476801 0.000000 18 H 3.602530 2.885131 0.000000 19 H 3.602513 2.885169 2.916790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4059597 0.7473443 0.6718187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8857485219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000399 0.000000 0.000343 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) = -0.856181997566E-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=1.15D-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=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110732 0.000030010 0.002381265 2 6 -0.000110722 -0.000030136 0.002381458 3 6 0.000562641 0.000045722 0.000263833 4 6 0.001736759 0.000001074 -0.002694001 5 6 0.001736672 -0.000000861 -0.002694080 6 6 0.000562457 -0.000045642 0.000263548 7 6 0.000140654 0.000752008 0.002656919 8 6 0.000140592 -0.000752193 0.002657299 9 1 0.000041191 0.000004027 0.000038411 10 1 0.000206929 0.000008610 -0.000435193 11 1 0.000206914 -0.000008587 -0.000435201 12 1 0.000041157 -0.000004019 0.000038365 13 1 0.000027775 -0.000053641 0.000416199 14 1 0.000027778 0.000053670 0.000416264 15 16 -0.002344987 -0.000000097 -0.001236072 16 8 -0.003073164 -0.000000944 -0.000239797 17 8 0.000001489 0.000001052 -0.004330418 18 1 0.000103302 -0.000293370 0.000275634 19 1 0.000103296 0.000293318 0.000275569 ------------------------------------------------------------------- Cartesian Forces: Max 0.004330418 RMS 0.001217093 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 = 0.005234020 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 = 0.24401 NET REACTION COORDINATE UP TO THIS POINT = 6.83473 # 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 0.684538 0.713158 -0.484533 2 6 0 0.684530 -0.713194 -0.484492 3 6 0 1.824529 -1.415054 -0.111681 4 6 0 2.949248 -0.697572 0.325758 5 6 0 2.949254 0.697548 0.325726 6 6 0 1.824545 1.415022 -0.111751 7 6 0 -0.681720 1.301252 -0.642981 8 6 0 -0.681734 -1.301283 -0.642890 9 1 0 1.832662 -2.503018 -0.111314 10 1 0 3.823645 -1.240842 0.682806 11 1 0 3.823656 1.240826 0.682749 12 1 0 1.832691 2.502986 -0.111438 13 1 0 -0.786537 2.291377 -0.167324 14 1 0 -0.786560 -2.291375 -0.167167 15 16 0 -1.638247 0.000016 0.138543 16 8 0 -1.374666 0.000086 1.560065 17 8 0 -3.010445 -0.000017 -0.303344 18 1 0 -0.960712 -1.471615 -1.698240 19 1 0 -0.960688 1.471515 -1.698344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426352 0.000000 3 C 2.442926 1.389674 0.000000 4 C 2.788484 2.405348 1.403968 0.000000 5 C 2.405349 2.788480 2.432985 1.395120 0.000000 6 C 1.389674 2.442923 2.830076 2.432987 1.403968 7 C 1.495868 2.439211 3.733883 4.256487 3.806156 8 C 2.439210 1.495866 2.564465 3.806149 4.256479 9 H 3.435298 2.158921 1.087995 2.167356 3.417807 10 H 3.877472 3.390434 2.158245 1.089585 2.156251 11 H 3.390434 3.877468 3.417795 2.156251 1.089585 12 H 2.158921 3.435296 3.918049 3.417808 2.167356 13 H 2.180701 3.360369 4.534137 4.809681 4.091396 14 H 3.360367 2.180701 2.754778 4.091386 4.809668 15 S 2.508410 2.508413 3.749114 4.644006 4.644002 16 O 2.988172 2.988189 3.877139 4.550437 4.550421 17 O 3.767538 3.767529 5.041432 6.033266 6.033270 18 H 2.992184 2.180644 3.205922 4.470291 4.908110 19 H 2.180644 2.992179 4.313608 4.908108 4.470294 6 7 8 9 10 6 C 0.000000 7 C 2.564470 0.000000 8 C 3.733878 2.602535 0.000000 9 H 3.918049 4.590997 2.837063 0.000000 10 H 3.417797 5.340249 4.696761 2.487515 0.000000 11 H 2.158245 4.696767 5.340241 4.314043 2.481668 12 H 1.087995 2.837070 4.590995 5.006004 4.314043 13 H 2.754784 1.103442 3.625514 5.463476 5.869674 14 H 4.534127 3.625515 1.103442 2.628352 4.804171 15 S 3.749108 1.794140 1.794139 4.286586 5.627452 16 O 3.877107 2.650777 2.650798 4.398408 5.415896 17 O 5.041445 2.689166 2.689142 5.455051 7.015478 18 H 4.313615 2.979967 1.104810 3.374176 5.349085 19 H 3.205930 1.104809 2.979968 5.110615 5.993046 11 12 13 14 15 11 H 0.000000 12 H 2.487514 0.000000 13 H 4.804182 2.628356 0.000000 14 H 5.869658 5.463467 4.582752 0.000000 15 S 5.627446 4.286579 2.463595 2.463596 0.000000 16 O 5.415872 4.398360 2.929126 2.929163 1.445752 17 O 7.015483 5.455073 3.196053 3.196018 1.441593 18 H 5.993048 5.110626 4.066221 1.745428 2.449189 19 H 5.349090 3.374191 1.745430 4.066223 2.449194 16 17 18 19 16 O 0.000000 17 O 2.479529 0.000000 18 H 3.599141 2.883183 0.000000 19 H 3.599126 2.883217 2.943131 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123063 0.7457959 0.6696814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8179898638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000412 0.000000 0.000281 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) = -0.862530052389E-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=3.06D-03 Max=3.70D-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 0.000005979 0.000021292 0.002171885 2 6 0.000005983 -0.000021393 0.002172058 3 6 0.000625823 0.000051124 0.000204830 4 6 0.001700555 -0.000002096 -0.002579371 5 6 0.001700493 0.000002266 -0.002579464 6 6 0.000625682 -0.000051055 0.000204544 7 6 0.000193238 0.000567019 0.002418966 8 6 0.000193183 -0.000567169 0.002419266 9 1 0.000046593 0.000004540 0.000033929 10 1 0.000196435 0.000008107 -0.000413454 11 1 0.000196423 -0.000008090 -0.000413465 12 1 0.000046566 -0.000004533 0.000033883 13 1 0.000026661 -0.000046632 0.000359580 14 1 0.000026663 0.000046655 0.000359632 15 16 -0.002266626 -0.000000090 -0.000833375 16 8 -0.003569205 -0.000000820 0.000034334 17 8 0.000054456 0.000000914 -0.004080836 18 1 0.000095552 -0.000235944 0.000243555 19 1 0.000095547 0.000235902 0.000243502 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080836 RMS 0.001169703 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 = 0.000000022 at pt 35 Maximum DWI gradient std dev = 0.004591307 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 = 0.24410 NET REACTION COORDINATE UP TO THIS POINT = 7.07883 # 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 0.684661 0.713174 -0.475514 2 6 0 0.684654 -0.713211 -0.475472 3 6 0 1.827271 -1.414943 -0.110953 4 6 0 2.956568 -0.697516 0.314829 5 6 0 2.956574 0.697492 0.314795 6 6 0 1.827286 1.414911 -0.111025 7 6 0 -0.680758 1.303352 -0.632845 8 6 0 -0.680772 -1.303383 -0.632753 9 1 0 1.835131 -2.502924 -0.109740 10 1 0 3.834689 -1.240868 0.662466 11 1 0 3.834700 1.240852 0.662408 12 1 0 1.835159 2.502892 -0.109866 13 1 0 -0.785182 2.290022 -0.149426 14 1 0 -0.785205 -2.290019 -0.149267 15 16 0 -1.641831 0.000016 0.137451 16 8 0 -1.386848 0.000084 1.560543 17 8 0 -3.010261 -0.000014 -0.316315 18 1 0 -0.956227 -1.482877 -1.687507 19 1 0 -0.956203 1.482774 -1.687613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426386 0.000000 3 C 2.442816 1.389560 0.000000 4 C 2.788592 2.405497 1.404031 0.000000 5 C 2.405498 2.788589 2.432893 1.395007 0.000000 6 C 1.389560 2.442813 2.829854 2.432894 1.404032 7 C 1.495805 2.440418 3.735199 4.258133 3.807266 8 C 2.440418 1.495804 2.564177 3.807260 4.258126 9 H 3.435209 2.158803 1.088010 2.167343 3.417678 10 H 3.877622 3.390582 2.158288 1.089578 2.156200 11 H 3.390583 3.877619 3.417764 2.156200 1.089578 12 H 2.158803 3.435207 3.917843 3.417679 2.167343 13 H 2.180189 3.359484 4.533560 4.810573 4.092969 14 H 3.359482 2.180188 2.755405 4.092959 4.810560 15 S 2.509360 2.509362 3.754795 4.654384 4.654380 16 O 2.990849 2.990864 3.889314 4.572058 4.572043 17 O 3.766488 3.766481 5.044395 6.040521 6.040524 18 H 2.997346 2.180345 3.199687 4.464986 4.906448 19 H 2.180345 2.997340 4.316289 4.906446 4.464989 6 7 8 9 10 6 C 0.000000 7 C 2.564182 0.000000 8 C 3.735195 2.606735 0.000000 9 H 3.917843 4.592502 2.835879 0.000000 10 H 3.417765 5.342298 4.697967 2.487432 0.000000 11 H 2.158288 4.697973 5.342290 4.313971 2.481720 12 H 1.088010 2.835885 4.592499 5.005815 4.313972 13 H 2.755410 1.103683 3.627267 5.462595 5.871079 14 H 4.533551 3.627268 1.103683 2.629268 4.806563 15 S 3.754789 1.793237 1.793237 4.291279 5.639832 16 O 3.889284 2.647267 2.647285 4.408633 5.441595 17 O 5.044405 2.688036 2.688014 5.457569 7.025032 18 H 4.316296 2.991866 1.104807 3.364747 5.341705 19 H 3.199694 1.104807 2.991867 5.115371 5.991139 11 12 13 14 15 11 H 0.000000 12 H 2.487431 0.000000 13 H 4.806573 2.629271 0.000000 14 H 5.871064 5.462587 4.580041 0.000000 15 S 5.639827 4.291272 2.461762 2.461763 0.000000 16 O 5.441573 4.408588 2.920584 2.920616 1.445755 17 O 7.025036 5.457587 3.197357 3.197328 1.441702 18 H 5.991142 5.115382 4.077955 1.745540 2.449386 19 H 5.341711 3.364762 1.745542 4.077956 2.449391 16 17 18 19 16 O 0.000000 17 O 2.481545 0.000000 18 H 3.596448 2.880643 0.000000 19 H 3.596435 2.880672 2.965651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4181654 0.7440107 0.6674826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7336543180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000418 0.000000 0.000232 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) = -0.868594924398E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-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=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.20D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087211 0.000014544 0.002006300 2 6 0.000087211 -0.000014619 0.002006452 3 6 0.000665426 0.000052804 0.000145929 4 6 0.001647189 -0.000004390 -0.002473240 5 6 0.001647149 0.000004521 -0.002473343 6 6 0.000665318 -0.000052747 0.000145644 7 6 0.000228984 0.000437820 0.002246863 8 6 0.000228934 -0.000437933 0.002247097 9 1 0.000050626 0.000004687 0.000027445 10 1 0.000185990 0.000007568 -0.000393122 11 1 0.000185982 -0.000007556 -0.000393136 12 1 0.000050604 -0.000004681 0.000027400 13 1 0.000026316 -0.000041480 0.000319474 14 1 0.000026316 0.000041501 0.000319515 15 16 -0.002176814 -0.000000078 -0.000536809 16 8 -0.003899589 -0.000000708 0.000219061 17 8 0.000115552 0.000000780 -0.003882605 18 1 0.000088801 -0.000195655 0.000220559 19 1 0.000088796 0.000195621 0.000220517 ------------------------------------------------------------------- Cartesian Forces: Max 0.003899589 RMS 0.001134779 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 = 0.004122169 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 = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 7.32300 # 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 0.713170 -0.466825 2 6 0 0.685083 -0.713206 -0.466783 3 6 0 1.830254 -1.414822 -0.110451 4 6 0 2.963897 -0.697469 0.303945 5 6 0 2.963903 0.697446 0.303911 6 6 0 1.830269 1.414790 -0.110524 7 6 0 -0.679633 1.305065 -0.623000 8 6 0 -0.679648 -1.305096 -0.622908 9 1 0 1.837875 -2.502816 -0.108468 10 1 0 3.845549 -1.240903 0.642373 11 1 0 3.845560 1.240888 0.642315 12 1 0 1.837902 2.502785 -0.108597 13 1 0 -0.783773 2.288625 -0.132762 14 1 0 -0.783796 -2.288621 -0.132600 15 16 0 -1.645393 0.000016 0.136737 16 8 0 -1.400373 0.000082 1.561564 17 8 0 -3.009867 -0.000012 -0.329178 18 1 0 -0.951842 -1.492732 -1.677131 19 1 0 -0.951818 1.492628 -1.677239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442693 1.389480 0.000000 4 C 2.788718 2.405673 1.404089 0.000000 5 C 2.405674 2.788715 2.432803 1.394915 0.000000 6 C 1.389480 2.442691 2.829611 2.432804 1.404089 7 C 1.495728 2.441367 3.736312 4.259658 3.808376 8 C 2.441366 1.495727 2.564032 3.808371 4.259651 9 H 3.435098 2.158709 1.088023 2.167323 3.417554 10 H 3.877786 3.390758 2.158334 1.089571 2.156166 11 H 3.390758 3.877782 3.417734 2.156166 1.089571 12 H 2.158709 3.435096 3.917614 3.417554 2.167323 13 H 2.179729 3.358586 4.533117 4.811704 4.094827 14 H 3.358583 2.179728 2.756315 4.094819 4.811692 15 S 2.510783 2.510785 3.760717 4.664762 4.664758 16 O 2.995333 2.995346 3.903145 4.595110 4.595097 17 O 3.765672 3.765665 5.047405 6.047573 6.047576 18 H 3.001731 2.179937 3.193841 4.459834 4.904535 19 H 2.179937 3.001725 4.318335 4.904533 4.459836 6 7 8 9 10 6 C 0.000000 7 C 2.564036 0.000000 8 C 3.736308 2.610161 0.000000 9 H 3.917614 4.593751 2.834978 0.000000 10 H 3.417735 5.344193 4.699198 2.487357 0.000000 11 H 2.158334 4.699204 5.344186 4.313908 2.481791 12 H 1.088024 2.834983 4.593749 5.005601 4.313908 13 H 2.756319 1.103888 3.628487 5.461825 5.872736 14 H 4.533108 3.628487 1.103888 2.630517 4.809276 15 S 3.760711 1.792497 1.792496 4.296214 5.652079 16 O 3.903117 2.644762 2.644778 4.420380 5.468515 17 O 5.047413 2.686921 2.686902 5.460160 7.034234 18 H 4.318342 3.002158 1.104846 3.356113 5.334649 19 H 3.193847 1.104845 3.002158 5.119278 5.988950 11 12 13 14 15 11 H 0.000000 12 H 2.487356 0.000000 13 H 4.809284 2.630519 0.000000 14 H 5.872722 5.461817 4.577246 0.000000 15 S 5.652073 4.296206 2.460233 2.460234 0.000000 16 O 5.468494 4.420338 2.913480 2.913506 1.445741 17 O 7.034238 5.460174 3.198738 3.198713 1.441827 18 H 5.988954 5.119290 4.088029 1.745639 2.449373 19 H 5.334654 3.356127 1.745640 4.088030 2.449377 16 17 18 19 16 O 0.000000 17 O 2.483017 0.000000 18 H 3.594276 2.877613 0.000000 19 H 3.594265 2.877639 2.985361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4235878 0.7420727 0.6652627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6379788342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.874441529534E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142622 0.000009400 0.001872031 2 6 0.000142617 -0.000009452 0.001872164 3 6 0.000686729 0.000052823 0.000091842 4 6 0.001584228 -0.000006078 -0.002375498 5 6 0.001584207 0.000006170 -0.002375613 6 6 0.000686650 -0.000052776 0.000091562 7 6 0.000252084 0.000349345 0.002122379 8 6 0.000252040 -0.000349419 0.002122556 9 1 0.000053300 0.000004657 0.000020568 10 1 0.000175802 0.000007042 -0.000374415 11 1 0.000175797 -0.000007034 -0.000374431 12 1 0.000053284 -0.000004652 0.000020524 13 1 0.000026483 -0.000038080 0.000291392 14 1 0.000026482 0.000038098 0.000291423 15 16 -0.002084179 -0.000000068 -0.000320480 16 8 -0.004102866 -0.000000609 0.000337238 17 8 0.000179010 0.000000655 -0.003722448 18 1 0.000082857 -0.000167919 0.000204619 19 1 0.000082853 0.000167895 0.000204586 ------------------------------------------------------------------- Cartesian Forces: Max 0.004102866 RMS 0.001105506 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 = 0.003817927 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.56721 # 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 0.685745 0.713147 -0.458421 2 6 0 0.685738 -0.713184 -0.458378 3 6 0 1.833405 -1.414693 -0.110165 4 6 0 2.971158 -0.697431 0.293142 5 6 0 2.971164 0.697408 0.293108 6 6 0 1.833419 1.414662 -0.110240 7 6 0 -0.678389 1.306504 -0.613341 8 6 0 -0.678404 -1.306536 -0.613248 9 1 0 1.840827 -2.502701 -0.107525 10 1 0 3.856152 -1.240944 0.622581 11 1 0 3.856162 1.240929 0.622522 12 1 0 1.840853 2.502670 -0.107656 13 1 0 -0.782296 2.287188 -0.116925 14 1 0 -0.782319 -2.287184 -0.116761 15 16 0 -1.648907 0.000016 0.136316 16 8 0 -1.414872 0.000080 1.562959 17 8 0 -3.009245 -0.000010 -0.341953 18 1 0 -0.947578 -1.501615 -1.666967 19 1 0 -0.947554 1.501510 -1.667076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442562 1.389427 0.000000 4 C 2.788851 2.405863 1.404138 0.000000 5 C 2.405864 2.788848 2.432714 1.394840 0.000000 6 C 1.389427 2.442560 2.829355 2.432715 1.404139 7 C 1.495639 2.442130 3.737273 4.261064 3.809447 8 C 2.442129 1.495638 2.563976 3.809443 4.261058 9 H 3.434971 2.158634 1.088036 2.167298 3.417436 10 H 3.877953 3.390948 2.158382 1.089564 2.156146 11 H 3.390949 3.877950 3.417705 2.156146 1.089564 12 H 2.158634 3.434970 3.917371 3.417437 2.167298 13 H 2.179305 3.357670 4.532755 4.812954 4.096827 14 H 3.357668 2.179304 2.757407 4.096819 4.812943 15 S 2.512543 2.512545 3.766783 4.675044 4.675040 16 O 3.001172 3.001185 3.918192 4.619114 4.619102 17 O 3.764985 3.764979 5.050377 6.054334 6.054336 18 H 3.005578 2.179456 3.188268 4.454798 4.902462 19 H 2.179456 3.005572 4.319947 4.902459 4.454801 6 7 8 9 10 6 C 0.000000 7 C 2.563979 0.000000 8 C 3.737270 2.613040 0.000000 9 H 3.917371 4.594818 2.834271 0.000000 10 H 3.417706 5.345939 4.700401 2.487292 0.000000 11 H 2.158382 4.700406 5.345933 4.313851 2.481873 12 H 1.088037 2.834275 4.594815 5.005371 4.313852 13 H 2.757410 1.104069 3.629323 5.461127 5.874503 14 H 4.532746 3.629323 1.104069 2.632001 4.812137 15 S 3.766777 1.791871 1.791871 4.301314 5.664108 16 O 3.918166 2.642997 2.643011 4.433284 5.496194 17 O 5.050384 2.685799 2.685783 5.462748 7.043005 18 H 4.319955 3.011332 1.104914 3.348020 5.327833 19 H 3.188274 1.104914 3.011331 5.122594 5.986583 11 12 13 14 15 11 H 0.000000 12 H 2.487291 0.000000 13 H 4.812144 2.632001 0.000000 14 H 5.874490 5.461118 4.574372 0.000000 15 S 5.664102 4.301305 2.458923 2.458924 0.000000 16 O 5.496174 4.433244 2.907409 2.907432 1.445712 17 O 7.043007 5.462760 3.200189 3.200168 1.441963 18 H 5.986587 5.122606 4.096947 1.745729 2.449201 19 H 5.327837 3.348034 1.745729 4.096947 2.449204 16 17 18 19 16 O 0.000000 17 O 2.484092 0.000000 18 H 3.592474 2.874187 0.000000 19 H 3.592465 2.874210 3.003124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286340 0.7400438 0.6630472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5349293351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.880104997659E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000179653 0.000005538 0.001760307 2 6 0.000179646 -0.000005568 0.001760425 3 6 0.000694312 0.000052186 0.000044561 4 6 0.001516530 -0.000007327 -0.002285521 5 6 0.001516521 0.000007387 -0.002285643 6 6 0.000694260 -0.000052147 0.000044289 7 6 0.000266045 0.000289460 0.002030896 8 6 0.000266007 -0.000289499 0.002031025 9 1 0.000054797 0.000004556 0.000014126 10 1 0.000165949 0.000006564 -0.000357333 11 1 0.000165945 -0.000006560 -0.000357351 12 1 0.000054784 -0.000004551 0.000014084 13 1 0.000026922 -0.000036019 0.000271760 14 1 0.000026920 0.000036035 0.000271783 15 16 -0.001992355 -0.000000058 -0.000163573 16 8 -0.004212853 -0.000000522 0.000407478 17 8 0.000241799 0.000000543 -0.003588735 18 1 0.000077562 -0.000149054 0.000193723 19 1 0.000077557 0.000149037 0.000193697 ------------------------------------------------------------------- Cartesian Forces: Max 0.004212853 RMS 0.001078419 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 = 0.003632543 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 7.81145 # 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 0.686564 0.713111 -0.450257 2 6 0 0.686556 -0.713148 -0.450213 3 6 0 1.836665 -1.414561 -0.110077 4 6 0 2.978306 -0.697401 0.282427 5 6 0 2.978312 0.697378 0.282393 6 6 0 1.836679 1.414530 -0.110152 7 6 0 -0.677059 1.307758 -0.603780 8 6 0 -0.677074 -1.307790 -0.603686 9 1 0 1.843930 -2.502581 -0.106897 10 1 0 3.866465 -1.240988 0.603088 11 1 0 3.866475 1.240973 0.603028 12 1 0 1.843956 2.502549 -0.107030 13 1 0 -0.780745 2.285709 -0.101597 14 1 0 -0.780768 -2.285704 -0.101432 15 16 0 -1.652362 0.000016 0.136116 16 8 0 -1.430071 0.000078 1.564598 17 8 0 -3.008388 -0.000008 -0.354667 18 1 0 -0.943442 -1.509860 -1.656894 19 1 0 -0.943418 1.509754 -1.657004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426260 0.000000 3 C 2.442426 1.389397 0.000000 4 C 2.788988 2.406061 1.404180 0.000000 5 C 2.406061 2.788986 2.432628 1.394780 0.000000 6 C 1.389397 2.442425 2.829091 2.432628 1.404180 7 C 1.495540 2.442763 3.738124 4.262361 3.810459 8 C 2.442763 1.495540 2.563968 3.810455 4.262356 9 H 3.434832 2.158576 1.088049 2.167269 3.417325 10 H 3.878119 3.391147 2.158430 1.089558 2.156137 11 H 3.391148 3.878117 3.417676 2.156137 1.089558 12 H 2.158576 3.434831 3.917119 3.417325 2.167269 13 H 2.178904 3.356732 4.532428 4.814237 4.098871 14 H 3.356730 2.178903 2.758608 4.098864 4.814227 15 S 2.514540 2.514542 3.772923 4.685177 4.685174 16 O 3.008022 3.008033 3.934120 4.643729 4.643718 17 O 3.764352 3.764347 5.053249 6.060755 6.060756 18 H 3.009068 2.178927 3.182880 4.449850 4.900294 19 H 2.178926 3.009062 4.321281 4.900291 4.449852 6 7 8 9 10 6 C 0.000000 7 C 2.563971 0.000000 8 C 3.738122 2.615548 0.000000 9 H 3.917119 4.595755 2.833687 0.000000 10 H 3.417677 5.347546 4.701543 2.487236 0.000000 11 H 2.158430 4.701547 5.347540 4.313801 2.481961 12 H 1.088049 2.833691 4.595753 5.005131 4.313802 13 H 2.758611 1.104231 3.629887 5.460464 5.876285 14 H 4.532420 3.629887 1.104231 2.633648 4.815034 15 S 3.772918 1.791327 1.791326 4.306519 5.675879 16 O 3.934097 2.641764 2.641775 4.447053 5.524313 17 O 5.053254 2.684661 2.684647 5.465277 7.051307 18 H 4.321289 3.019765 1.105003 3.340274 5.321186 19 H 3.182886 1.105003 3.019764 5.125522 5.984110 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 4.815041 2.633648 0.000000 14 H 5.876273 5.460456 4.571413 0.000000 15 S 5.675874 4.306511 2.457767 2.457767 0.000000 16 O 5.524295 4.447016 2.902058 2.902077 1.445674 17 O 7.051308 5.465286 3.201709 3.201691 1.442107 18 H 5.984115 5.125533 4.105090 1.745812 2.448913 19 H 5.321190 3.340287 1.745813 4.105089 2.448916 16 17 18 19 16 O 0.000000 17 O 2.484887 0.000000 18 H 3.590923 2.870444 0.000000 19 H 3.590915 2.870463 3.019613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333605 0.7379672 0.6608522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4273664128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.885604203268E-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=3.75D-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=5.50D-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 0.000203772 0.000002665 0.001665092 2 6 0.000203764 -0.000002675 0.001665195 3 6 0.000691898 0.000051322 0.000004523 4 6 0.001447074 -0.000008307 -0.002202415 5 6 0.001447077 0.000008338 -0.002202541 6 6 0.000691866 -0.000051292 0.000004261 7 6 0.000273499 0.000249204 0.001961562 8 6 0.000273464 -0.000249211 0.001961651 9 1 0.000055338 0.000004441 0.000008459 10 1 0.000156483 0.000006147 -0.000341776 11 1 0.000156481 -0.000006148 -0.000341795 12 1 0.000055330 -0.000004437 0.000008418 13 1 0.000027474 -0.000034912 0.000257892 14 1 0.000027471 0.000034927 0.000257908 15 16 -0.001902865 -0.000000049 -0.000050203 16 8 -0.004256112 -0.000000449 0.000443826 17 8 0.000302419 0.000000445 -0.003472563 18 1 0.000072785 -0.000136264 0.000186265 19 1 0.000072781 0.000136254 0.000186244 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256112 RMS 0.001051973 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 = 0.003529830 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 8.05570 # 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 0.687501 0.713064 -0.442293 2 6 0 0.687493 -0.713102 -0.442249 3 6 0 1.839994 -1.414426 -0.110163 4 6 0 2.985316 -0.697377 0.271797 5 6 0 2.985321 0.697355 0.271762 6 6 0 1.840008 1.414394 -0.110240 7 6 0 -0.675666 1.308890 -0.594250 8 6 0 -0.675681 -1.308922 -0.594155 9 1 0 1.847136 -2.502457 -0.106556 10 1 0 3.876477 -1.241034 0.583874 11 1 0 3.876487 1.241019 0.583813 12 1 0 1.847162 2.502426 -0.106691 13 1 0 -0.779117 2.284180 -0.086543 14 1 0 -0.779140 -2.284174 -0.086377 15 16 0 -1.655752 0.000016 0.136084 16 8 0 -1.445775 0.000077 1.566383 17 8 0 -3.007293 -0.000006 -0.367345 18 1 0 -0.939435 -1.517713 -1.646820 19 1 0 -0.939411 1.517606 -1.646931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426166 0.000000 3 C 2.442287 1.389386 0.000000 4 C 2.789126 2.406262 1.404213 0.000000 5 C 2.406262 2.789124 2.432542 1.394732 0.000000 6 C 1.389386 2.442286 2.828820 2.432542 1.404213 7 C 1.495434 2.443309 3.738895 4.263559 3.811402 8 C 2.443308 1.495434 2.563981 3.811398 4.263554 9 H 3.434684 2.158531 1.088060 2.167237 3.417219 10 H 3.878284 3.391351 2.158476 1.089552 2.156136 11 H 3.391351 3.878282 3.417645 2.156136 1.089552 12 H 2.158531 3.434683 3.916860 3.417219 2.167237 13 H 2.178515 3.355766 4.532106 4.815500 4.100901 14 H 3.355764 2.178515 2.759871 4.100895 4.815490 15 S 2.516703 2.516705 3.779090 4.695134 4.695131 16 O 3.015626 3.015636 3.950684 4.668721 4.668710 17 O 3.763720 3.763716 5.055978 6.066810 6.066811 18 H 3.012337 2.178368 3.177610 4.444964 4.898080 19 H 2.178367 3.012331 4.322449 4.898076 4.444966 6 7 8 9 10 6 C 0.000000 7 C 2.563984 0.000000 8 C 3.738892 2.617811 0.000000 9 H 3.916860 4.596601 2.833176 0.000000 10 H 3.417646 5.349028 4.702607 2.487189 0.000000 11 H 2.158476 4.702610 5.349023 4.313756 2.482053 12 H 1.088060 2.833179 4.596599 5.004883 4.313756 13 H 2.759873 1.104382 3.630255 5.459807 5.878022 14 H 4.532098 3.630255 1.104382 2.635409 4.817899 15 S 3.779084 1.790839 1.790839 4.311783 5.687379 16 O 3.950662 2.640908 2.640918 4.461464 5.552661 17 O 5.055982 2.683501 2.683489 5.467701 7.059126 18 H 4.322457 3.027732 1.105108 3.332734 5.314655 19 H 3.177616 1.105107 3.027730 5.128208 5.981586 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 4.817905 2.635408 0.000000 14 H 5.878010 5.459799 4.568354 0.000000 15 S 5.687374 4.311774 2.456717 2.456718 0.000000 16 O 5.552644 4.461430 2.897193 2.897209 1.445631 17 O 7.059127 5.467708 3.203299 3.203285 1.442256 18 H 5.981591 5.128219 4.112731 1.745892 2.448542 19 H 5.314659 3.332746 1.745893 4.112730 2.448544 16 17 18 19 16 O 0.000000 17 O 2.485487 0.000000 18 H 3.589532 2.866448 0.000000 19 H 3.589525 2.866465 3.035319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378143 0.7358728 0.6586876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3173085745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.890949630375E-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=3.76D-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 0.000218854 0.000000562 0.001582207 2 6 0.000218843 -0.000000552 0.001582301 3 6 0.000682304 0.000050401 -0.000028674 4 6 0.001377735 -0.000009078 -0.002125250 5 6 0.001377747 0.000009083 -0.002125377 6 6 0.000682288 -0.000050378 -0.000028923 7 6 0.000276397 0.000222138 0.001906656 8 6 0.000276366 -0.000222119 0.001906713 9 1 0.000055140 0.000004328 0.000003667 10 1 0.000147422 0.000005795 -0.000327566 11 1 0.000147421 -0.000005799 -0.000327586 12 1 0.000055135 -0.000004325 0.000003628 13 1 0.000028019 -0.000034453 0.000247853 14 1 0.000028017 0.000034467 0.000247863 15 16 -0.001816233 -0.000000041 0.000031518 16 8 -0.004252356 -0.000000385 0.000456522 17 8 0.000359991 0.000000359 -0.003367683 18 1 0.000068458 -0.000127559 0.000181073 19 1 0.000068454 0.000127556 0.000181057 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252356 RMS 0.001025581 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 = 0.003483884 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 8.29995 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688525 0.713009 -0.434496 2 6 0 0.688517 -0.713046 -0.434452 3 6 0 1.843359 -1.414289 -0.110402 4 6 0 2.992175 -0.697359 0.261241 5 6 0 2.992181 0.697336 0.261205 6 6 0 1.843373 1.414257 -0.110480 7 6 0 -0.674228 1.309943 -0.584705 8 6 0 -0.674243 -1.309975 -0.584610 9 1 0 1.850409 -2.502330 -0.106467 10 1 0 3.886192 -1.241081 0.564905 11 1 0 3.886202 1.241066 0.564842 12 1 0 1.850434 2.502299 -0.106605 13 1 0 -0.777413 2.282594 -0.071598 14 1 0 -0.777436 -2.282587 -0.071432 15 16 0 -1.659075 0.000016 0.136179 16 8 0 -1.461844 0.000075 1.568245 17 8 0 -3.005959 -0.000005 -0.380003 18 1 0 -0.935551 -1.525348 -1.636679 19 1 0 -0.935527 1.525241 -1.636791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426055 0.000000 3 C 2.442145 1.389392 0.000000 4 C 2.789264 2.406465 1.404238 0.000000 5 C 2.406466 2.789262 2.432456 1.394695 0.000000 6 C 1.389392 2.442144 2.828546 2.432457 1.404238 7 C 1.495323 2.443795 3.739605 4.264669 3.812271 8 C 2.443795 1.495322 2.563996 3.812268 4.264665 9 H 3.434528 2.158496 1.088072 2.167201 3.417118 10 H 3.878446 3.391557 2.158519 1.089547 2.156143 11 H 3.391557 3.878445 3.417612 2.156143 1.089547 12 H 2.158496 3.434527 3.916596 3.417118 2.167201 13 H 2.178133 3.354768 4.531764 4.816709 4.102881 14 H 3.354766 2.178133 2.761164 4.102875 4.816700 15 S 2.518979 2.518981 3.785248 4.704901 4.704898 16 O 3.023795 3.023804 3.967701 4.693928 4.693918 17 O 3.763054 3.763050 5.058535 6.072488 6.072488 18 H 3.015478 2.177793 3.172412 4.440123 4.895852 19 H 2.177792 3.015472 4.323530 4.895847 4.440125 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739603 2.619917 0.000000 9 H 3.916596 4.597383 2.832702 0.000000 10 H 3.417612 5.350398 4.703584 2.487148 0.000000 11 H 2.158519 4.703587 5.350394 4.313714 2.482147 12 H 1.088072 2.832704 4.597381 5.004629 4.313714 13 H 2.761166 1.104525 3.630478 5.459135 5.879679 14 H 4.531757 3.630478 1.104525 2.637249 4.820693 15 S 3.785242 1.790393 1.790392 4.317069 5.698606 16 O 3.967681 2.640319 2.640328 4.476350 5.581098 17 O 5.058538 2.682319 2.682309 5.469987 7.066461 18 H 4.323538 3.035426 1.105222 3.325299 5.308199 19 H 3.172417 1.105222 3.035425 5.130756 5.979045 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 4.820699 2.637247 0.000000 14 H 5.879668 5.459127 4.565181 0.000000 15 S 5.698601 4.317061 2.455741 2.455741 0.000000 16 O 5.581082 4.476319 2.892650 2.892663 1.445584 17 O 7.066461 5.469993 3.204963 3.204951 1.442408 18 H 5.979050 5.130767 4.120061 1.745970 2.448111 19 H 5.308203 3.325311 1.745970 4.120060 2.448113 16 17 18 19 16 O 0.000000 17 O 2.485953 0.000000 18 H 3.588236 2.862254 0.000000 19 H 3.588230 2.862268 3.050589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420332 0.7337806 0.6565591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2061658432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.896147540340E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000227622 -0.000000950 0.001508733 2 6 0.000227611 0.000000974 0.001508811 3 6 0.000667661 0.000049473 -0.000055768 4 6 0.001309628 -0.000009687 -0.002053133 5 6 0.001309646 0.000009670 -0.002053258 6 6 0.000667660 -0.000049455 -0.000056006 7 6 0.000276118 0.000203800 0.001860872 8 6 0.000276092 -0.000203758 0.001860905 9 1 0.000054387 0.000004223 -0.000000283 10 1 0.000138775 0.000005503 -0.000314523 11 1 0.000138776 -0.000005509 -0.000314542 12 1 0.000054384 -0.000004221 -0.000000319 13 1 0.000028492 -0.000034428 0.000240286 14 1 0.000028489 0.000034442 0.000240291 15 16 -0.001732654 -0.000000034 0.000090264 16 8 -0.004215800 -0.000000329 0.000452878 17 8 0.000414068 0.000000285 -0.003269868 18 1 0.000064524 -0.000121536 0.000177336 19 1 0.000064521 0.000121536 0.000177324 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215800 RMS 0.000999092 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 = 0.003478882 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 8.54421 # 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 0.689612 0.712947 -0.426840 2 6 0 0.689604 -0.712983 -0.426795 3 6 0 1.846738 -1.414149 -0.110772 4 6 0 2.998878 -0.697345 0.250749 5 6 0 2.998884 0.697322 0.250712 6 6 0 1.846752 1.414118 -0.110852 7 6 0 -0.672757 1.310948 -0.575114 8 6 0 -0.672772 -1.310980 -0.575019 9 1 0 1.853718 -2.502201 -0.106595 10 1 0 3.895616 -1.241129 0.546148 11 1 0 3.895626 1.241114 0.546084 12 1 0 1.853743 2.502170 -0.106735 13 1 0 -0.775636 2.280944 -0.056649 14 1 0 -0.775660 -2.280936 -0.056483 15 16 0 -1.662330 0.000016 0.136372 16 8 0 -1.478179 0.000074 1.570131 17 8 0 -3.004388 -0.000004 -0.392650 18 1 0 -0.931783 -1.532883 -1.626426 19 1 0 -0.931759 1.532777 -1.626538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425930 0.000000 3 C 2.442002 1.389411 0.000000 4 C 2.789401 2.406669 1.404255 0.000000 5 C 2.406669 2.789400 2.432370 1.394667 0.000000 6 C 1.389411 2.442002 2.828267 2.432370 1.404255 7 C 1.495206 2.444244 3.740271 4.265700 3.813066 8 C 2.444243 1.495206 2.564001 3.813064 4.265697 9 H 3.434367 2.158469 1.088083 2.167162 3.417020 10 H 3.878605 3.391765 2.158560 1.089541 2.156155 11 H 3.391765 3.878604 3.417576 2.156155 1.089542 12 H 2.158469 3.434366 3.916328 3.417020 2.167162 13 H 2.177753 3.353735 4.531389 4.817847 4.104793 14 H 3.353732 2.177752 2.762469 4.104788 4.817839 15 S 2.521331 2.521333 3.791372 4.714472 4.714469 16 O 3.032392 3.032401 3.985039 4.719238 4.719228 17 O 3.762327 3.762324 5.060898 6.077783 6.077783 18 H 3.018556 2.177210 3.167251 4.435313 4.893629 19 H 2.177210 3.018550 4.324577 4.893625 4.435314 6 7 8 9 10 6 C 0.000000 7 C 2.564003 0.000000 8 C 3.740269 2.621928 0.000000 9 H 3.916328 4.598119 2.832240 0.000000 10 H 3.417576 5.351669 4.704473 2.487112 0.000000 11 H 2.158560 4.704476 5.351665 4.313675 2.482242 12 H 1.088083 2.832242 4.598117 5.004372 4.313675 13 H 2.762470 1.104663 3.630592 5.458431 5.881237 14 H 4.531382 3.630592 1.104663 2.639147 4.823399 15 S 3.791366 1.789975 1.789975 4.322350 5.709564 16 O 3.985021 2.639919 2.639927 4.491584 5.609528 17 O 5.060900 2.681117 2.681109 5.472112 7.073315 18 H 4.324585 3.042980 1.105343 3.317903 5.301790 19 H 3.167256 1.105343 3.042979 5.133241 5.976510 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 4.823404 2.639145 0.000000 14 H 5.881227 5.458424 4.561879 0.000000 15 S 5.709559 4.322343 2.454815 2.454815 0.000000 16 O 5.609513 4.491556 2.888312 2.888324 1.445537 17 O 7.073316 5.472117 3.206704 3.206694 1.442562 18 H 5.976516 5.133252 4.127209 1.746047 2.447639 19 H 5.301793 3.317913 1.746047 4.127208 2.447641 16 17 18 19 16 O 0.000000 17 O 2.486327 0.000000 18 H 3.586989 2.857904 0.000000 19 H 3.586984 2.857917 3.065660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460470 0.7317044 0.6544704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0949188672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901202084348E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-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 0.000231977 -0.000002020 0.001442569 2 6 0.000231965 0.000002057 0.001442639 3 6 0.000649571 0.000048555 -0.000077601 4 6 0.001243396 -0.000010185 -0.001985275 5 6 0.001243419 0.000010151 -0.001985399 6 6 0.000649580 -0.000048542 -0.000077825 7 6 0.000273632 0.000191139 0.001820643 8 6 0.000273608 -0.000191077 0.001820658 9 1 0.000053230 0.000004126 -0.000003478 10 1 0.000130537 0.000005261 -0.000302470 11 1 0.000130538 -0.000005269 -0.000302490 12 1 0.000053229 -0.000004125 -0.000003514 13 1 0.000028857 -0.000034692 0.000234264 14 1 0.000028853 0.000034706 0.000234264 15 16 -0.001652182 -0.000000029 0.000132326 16 8 -0.004156524 -0.000000283 0.000438063 17 8 0.000464440 0.000000223 -0.003176373 18 1 0.000060939 -0.000117229 0.000174504 19 1 0.000060935 0.000117234 0.000174495 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156524 RMS 0.000972532 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 = 0.003505214 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 8.78848 # 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 0.690746 0.712879 -0.419303 2 6 0 0.690738 -0.712915 -0.419257 3 6 0 1.850113 -1.414009 -0.111256 4 6 0 3.005423 -0.697335 0.240310 5 6 0 3.005429 0.697312 0.240273 6 6 0 1.850127 1.413978 -0.111337 7 6 0 -0.671262 1.311926 -0.565456 8 6 0 -0.671277 -1.311957 -0.565361 9 1 0 1.857042 -2.502071 -0.106908 10 1 0 3.904760 -1.241176 0.527573 11 1 0 3.904770 1.241161 0.527509 12 1 0 1.857067 2.502040 -0.107051 13 1 0 -0.773791 2.279224 -0.041622 14 1 0 -0.773815 -2.279215 -0.041456 15 16 0 -1.665517 0.000016 0.136641 16 8 0 -1.494709 0.000073 1.572003 17 8 0 -3.002581 -0.000003 -0.405291 18 1 0 -0.928122 -1.540399 -1.616032 19 1 0 -0.928099 1.540293 -1.616144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425794 0.000000 3 C 2.441859 1.389441 0.000000 4 C 2.789538 2.406873 1.404265 0.000000 5 C 2.406873 2.789537 2.432283 1.394647 0.000000 6 C 1.389441 2.441858 2.827986 2.432284 1.404265 7 C 1.495087 2.444668 3.740902 4.266661 3.813791 8 C 2.444668 1.495086 2.563988 3.813789 4.266659 9 H 3.434201 2.158449 1.088093 2.167121 3.416926 10 H 3.878761 3.391973 2.158598 1.089537 2.156172 11 H 3.391973 3.878760 3.417537 2.156171 1.089537 12 H 2.158449 3.434201 3.916057 3.416926 2.167121 13 H 2.177372 3.352663 4.530970 4.818905 4.106631 14 H 3.352661 2.177371 2.763776 4.106626 4.818898 15 S 2.523732 2.523734 3.797443 4.723846 4.723844 16 O 3.041317 3.041324 4.002603 4.744573 4.744565 17 O 3.761524 3.761522 5.063053 6.082695 6.082695 18 H 3.021615 2.176628 3.162107 4.430524 4.891425 19 H 2.176627 3.021609 4.325628 4.891421 4.430524 6 7 8 9 10 6 C 0.000000 7 C 2.563990 0.000000 8 C 3.740901 2.623883 0.000000 9 H 3.916057 4.598821 2.831775 0.000000 10 H 3.417538 5.352851 4.705277 2.487081 0.000000 11 H 2.158598 4.705279 5.352848 4.313637 2.482337 12 H 1.088093 2.831776 4.598820 5.004111 4.313637 13 H 2.763777 1.104798 3.630618 5.457685 5.882690 14 H 4.530964 3.630618 1.104799 2.641090 4.826011 15 S 3.797438 1.789579 1.789579 4.327606 5.720260 16 O 4.002586 2.639651 2.639657 4.507073 5.637890 17 O 5.063055 2.679899 2.679892 5.474058 7.079696 18 H 4.325635 3.050482 1.105470 3.310499 5.295406 19 H 3.162111 1.105469 3.050481 5.135710 5.973996 11 12 13 14 15 11 H 0.000000 12 H 2.487081 0.000000 13 H 4.826015 2.641088 0.000000 14 H 5.882681 5.457678 4.558439 0.000000 15 S 5.720255 4.327599 2.453924 2.453924 0.000000 16 O 5.637876 4.507046 2.884101 2.884111 1.445490 17 O 7.079696 5.474061 3.208525 3.208517 1.442716 18 H 5.974001 5.135720 4.134259 1.746124 2.447139 19 H 5.295409 3.310510 1.746124 4.134258 2.447140 16 17 18 19 16 O 0.000000 17 O 2.486638 0.000000 18 H 3.585755 2.853435 0.000000 19 H 3.585751 2.853445 3.080692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4498789 0.7296533 0.6524234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9842476138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.906116351769E-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=1.41D-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 0.000233259 -0.000002734 0.001382192 2 6 0.000233248 0.000002781 0.001382256 3 6 0.000629171 0.000047645 -0.000095000 4 6 0.001179396 -0.000010577 -0.001920990 5 6 0.001179422 0.000010527 -0.001921112 6 6 0.000629188 -0.000047636 -0.000095210 7 6 0.000269617 0.000182100 0.001783630 8 6 0.000269597 -0.000182025 0.001783628 9 1 0.000051786 0.000004036 -0.000006028 10 1 0.000122696 0.000005061 -0.000291256 11 1 0.000122699 -0.000005071 -0.000291276 12 1 0.000051787 -0.000004035 -0.000006061 13 1 0.000029100 -0.000035143 0.000229163 14 1 0.000029096 0.000035156 0.000229161 15 16 -0.001574793 -0.000000022 0.000162240 16 8 -0.004081624 -0.000000242 0.000415721 17 8 0.000511039 0.000000170 -0.003085475 18 1 0.000057660 -0.000113988 0.000172212 19 1 0.000057657 0.000113995 0.000172205 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081624 RMS 0.000945982 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 = 0.003554394 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 9.03274 # 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 0.691914 0.712807 -0.411866 2 6 0 0.691907 -0.712843 -0.411820 3 6 0 1.853472 -1.413867 -0.111838 4 6 0 3.011810 -0.697328 0.229915 5 6 0 3.011816 0.697305 0.229877 6 6 0 1.853486 1.413836 -0.111920 7 6 0 -0.669748 1.312889 -0.555720 8 6 0 -0.669764 -1.312920 -0.555625 9 1 0 1.860363 -2.501940 -0.107379 10 1 0 3.913633 -1.241224 0.509154 11 1 0 3.913643 1.241208 0.509088 12 1 0 1.860388 2.501909 -0.107523 13 1 0 -0.771884 2.277430 -0.026471 14 1 0 -0.771909 -2.277420 -0.026305 15 16 0 -1.668638 0.000015 0.136967 16 8 0 -1.511384 0.000072 1.573832 17 8 0 -3.000541 -0.000003 -0.417929 18 1 0 -0.924562 -1.547947 -1.605477 19 1 0 -0.924539 1.547841 -1.605590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425649 0.000000 3 C 2.441715 1.389482 0.000000 4 C 2.789673 2.407076 1.404268 0.000000 5 C 2.407077 2.789673 2.432196 1.394634 0.000000 6 C 1.389482 2.441715 2.827703 2.432197 1.404268 7 C 1.494964 2.445077 3.741507 4.267560 3.814449 8 C 2.445077 1.494964 2.563953 3.814448 4.267557 9 H 3.434032 2.158435 1.088104 2.167076 3.416834 10 H 3.878915 3.392182 2.158633 1.089532 2.156192 11 H 3.392182 3.878914 3.417496 2.156192 1.089532 12 H 2.158435 3.434032 3.915785 3.416834 2.167076 13 H 2.176989 3.351553 4.530503 4.819882 4.108394 14 H 3.351550 2.176988 2.765079 4.108389 4.819875 15 S 2.526162 2.526164 3.803450 4.733024 4.733022 16 O 3.050494 3.050501 4.020319 4.769881 4.769874 17 O 3.760633 3.760631 5.064992 6.087226 6.087226 18 H 3.024683 2.176048 3.156962 4.425747 4.889249 19 H 2.176048 3.024678 4.326703 4.889244 4.425748 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741505 2.625808 0.000000 9 H 3.915785 4.599499 2.831295 0.000000 10 H 3.417496 5.353955 4.705998 2.487053 0.000000 11 H 2.158633 4.706000 5.353952 4.313600 2.482432 12 H 1.088104 2.831296 4.599498 5.003849 4.313600 13 H 2.765080 1.104932 3.630570 5.456889 5.884037 14 H 4.530497 3.630570 1.104932 2.643073 4.828531 15 S 3.803445 1.789199 1.789199 4.332820 5.730702 16 O 4.020304 2.639476 2.639481 4.522744 5.666142 17 O 5.064993 2.678668 2.678662 5.475811 7.085612 18 H 4.326710 3.057989 1.105599 3.303060 5.289033 19 H 3.156966 1.105599 3.057988 5.138194 5.971510 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 4.828535 2.643070 0.000000 14 H 5.884028 5.456883 4.554850 0.000000 15 S 5.730698 4.332813 2.453058 2.453058 0.000000 16 O 5.666130 4.522720 2.879963 2.879971 1.445444 17 O 7.085612 5.475814 3.210427 3.210421 1.442870 18 H 5.971515 5.138204 4.141265 1.746201 2.446620 19 H 5.289035 3.303070 1.746201 4.141263 2.446621 16 17 18 19 16 O 0.000000 17 O 2.486905 0.000000 18 H 3.584512 2.848875 0.000000 19 H 3.584509 2.848884 3.095788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535472 0.7276332 0.6504192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8746219734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.910892888495E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000232391 -0.000003180 0.001326468 2 6 0.000232379 0.000003234 0.001326522 3 6 0.000607314 0.000046744 -0.000108708 4 6 0.001117782 -0.000010891 -0.001859712 5 6 0.001117810 0.000010829 -0.001859828 6 6 0.000607336 -0.000046738 -0.000108907 7 6 0.000264544 0.000175318 0.001748331 8 6 0.000264526 -0.000175229 0.001748319 9 1 0.000050147 0.000003952 -0.000008036 10 1 0.000115234 0.000004895 -0.000280747 11 1 0.000115236 -0.000004907 -0.000280766 12 1 0.000050148 -0.000003951 -0.000008066 13 1 0.000029219 -0.000035710 0.000224580 14 1 0.000029216 0.000035724 0.000224575 15 16 -0.001500424 -0.000000019 0.000183275 16 8 -0.003996068 -0.000000207 0.000388407 17 8 0.000553907 0.000000125 -0.002996140 18 1 0.000054652 -0.000111381 0.000170220 19 1 0.000054649 0.000111391 0.000170215 ------------------------------------------------------------------- Cartesian Forces: Max 0.003996068 RMS 0.000919530 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 = 0.003625990 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 9.27700 # 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 0.693108 0.712731 -0.404516 2 6 0 0.693101 -0.712767 -0.404470 3 6 0 1.856805 -1.413725 -0.112504 4 6 0 3.018041 -0.697325 0.219555 5 6 0 3.018047 0.697301 0.219517 6 6 0 1.856819 1.413694 -0.112587 7 6 0 -0.668222 1.313846 -0.545897 8 6 0 -0.668237 -1.313876 -0.545803 9 1 0 1.863668 -2.501808 -0.107982 10 1 0 3.922244 -1.241271 0.490866 11 1 0 3.922255 1.241254 0.490798 12 1 0 1.863693 2.501777 -0.108129 13 1 0 -0.769920 2.275557 -0.011167 14 1 0 -0.769945 -2.275547 -0.011001 15 16 0 -1.671693 0.000015 0.137340 16 8 0 -1.528167 0.000071 1.575598 17 8 0 -2.998270 -0.000002 -0.430561 18 1 0 -0.921094 -1.555559 -1.594751 19 1 0 -0.921071 1.555454 -1.594864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425498 0.000000 3 C 2.441572 1.389530 0.000000 4 C 2.789808 2.407279 1.404265 0.000000 5 C 2.407279 2.789808 2.432108 1.394626 0.000000 6 C 1.389530 2.441572 2.827419 2.432109 1.404265 7 C 1.494840 2.445477 3.742089 4.268402 3.815044 8 C 2.445477 1.494840 2.563894 3.815043 4.268400 9 H 3.433861 2.158425 1.088114 2.167030 3.416745 10 H 3.879066 3.392390 2.158665 1.089528 2.156215 11 H 3.392391 3.879065 3.417451 2.156215 1.089528 12 H 2.158425 3.433860 3.915510 3.416745 2.167029 13 H 2.176603 3.350402 4.529984 4.820778 4.110086 14 H 3.350400 2.176603 2.766379 4.110082 4.820772 15 S 2.528608 2.528610 3.809381 4.742009 4.742006 16 O 3.059869 3.059875 4.038136 4.795124 4.795117 17 O 3.759646 3.759645 5.066707 6.091379 6.091379 18 H 3.027779 2.175474 3.151808 4.420978 4.887102 19 H 2.175474 3.027774 4.327818 4.887098 4.420979 6 7 8 9 10 6 C 0.000000 7 C 2.563895 0.000000 8 C 3.742088 2.627722 0.000000 9 H 3.915510 4.600157 2.830797 0.000000 10 H 3.417452 5.354986 4.706641 2.487028 0.000000 11 H 2.158665 4.706643 5.354984 4.313564 2.482525 12 H 1.088114 2.830798 4.600156 5.003585 4.313564 13 H 2.766379 1.105065 3.630455 5.456040 5.885280 14 H 4.529978 3.630454 1.105065 2.645092 4.830966 15 S 3.809377 1.788832 1.788832 4.337981 5.740898 16 O 4.038122 2.639366 2.639370 4.538544 5.694256 17 O 5.066708 2.677429 2.677424 5.477365 7.091071 18 H 4.327825 3.065537 1.105730 3.295567 5.282660 19 H 3.151812 1.105730 3.065536 5.140716 5.969057 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 4.830969 2.645089 0.000000 14 H 5.885272 5.456033 4.551103 0.000000 15 S 5.740894 4.337975 2.452211 2.452211 0.000000 16 O 5.694245 4.538522 2.875864 2.875871 1.445401 17 O 7.091071 5.477367 3.212414 3.212408 1.443023 18 H 5.969062 5.140725 4.148257 1.746279 2.446088 19 H 5.282662 3.295576 1.746280 4.148256 2.446089 16 17 18 19 16 O 0.000000 17 O 2.487142 0.000000 18 H 3.583243 2.844250 0.000000 19 H 3.583240 2.844258 3.111013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570664 0.7256480 0.6484583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7663659429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.915533955182E-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=4.55D-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 0.000230013 -0.000003424 0.001274528 2 6 0.000230000 0.000003486 0.001274574 3 6 0.000584611 0.000045850 -0.000119376 4 6 0.001058594 -0.000011145 -0.001800968 5 6 0.001058622 0.000011073 -0.001801078 6 6 0.000584636 -0.000045847 -0.000119562 7 6 0.000258744 0.000169896 0.001713818 8 6 0.000258728 -0.000169798 0.001713797 9 1 0.000048378 0.000003871 -0.000009596 10 1 0.000108129 0.000004757 -0.000270831 11 1 0.000108132 -0.000004770 -0.000270850 12 1 0.000048381 -0.000003871 -0.000009625 13 1 0.000029224 -0.000036346 0.000220253 14 1 0.000029221 0.000036359 0.000220247 15 16 -0.001428978 -0.000000015 0.000197778 16 8 -0.003903331 -0.000000177 0.000357932 17 8 0.000593136 0.000000090 -0.002907784 18 1 0.000051882 -0.000109128 0.000168374 19 1 0.000051879 0.000109139 0.000168370 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903331 RMS 0.000893254 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 = 0.003714874 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 9.52127 # 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 0.694322 0.712652 -0.397241 2 6 0 0.694314 -0.712688 -0.397195 3 6 0 1.860105 -1.413582 -0.113243 4 6 0 3.024117 -0.697323 0.209225 5 6 0 3.024123 0.697299 0.209186 6 6 0 1.860119 1.413551 -0.113327 7 6 0 -0.666685 1.314802 -0.535985 8 6 0 -0.666700 -1.314831 -0.535891 9 1 0 1.866947 -2.501675 -0.108699 10 1 0 3.930604 -1.241318 0.472690 11 1 0 3.930615 1.241300 0.472622 12 1 0 1.866973 2.501644 -0.108847 13 1 0 -0.767904 2.273602 0.004307 14 1 0 -0.767929 -2.273591 0.004473 15 16 0 -1.674684 0.000015 0.137749 16 8 0 -1.545030 0.000071 1.577283 17 8 0 -2.995771 -0.000002 -0.443185 18 1 0 -0.917710 -1.563255 -1.583847 19 1 0 -0.917687 1.563151 -1.583960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425341 0.000000 3 C 2.441430 1.389586 0.000000 4 C 2.789942 2.407481 1.404257 0.000000 5 C 2.407481 2.789942 2.432020 1.394622 0.000000 6 C 1.389586 2.441429 2.827134 2.432020 1.404257 7 C 1.494715 2.445873 3.742653 4.269192 3.815580 8 C 2.445873 1.494714 2.563811 3.815579 4.269190 9 H 3.433687 2.158419 1.088124 2.166981 3.416657 10 H 3.879214 3.392599 2.158695 1.089524 2.156241 11 H 3.392599 3.879214 3.417404 2.156241 1.089524 12 H 2.158419 3.433687 3.915235 3.416657 2.166980 13 H 2.176214 3.349211 4.529412 4.821598 4.111712 14 H 3.349209 2.176214 2.767676 4.111709 4.821592 15 S 2.531058 2.531059 3.815231 4.750802 4.750800 16 O 3.069399 3.069405 4.056012 4.820274 4.820267 17 O 3.758560 3.758559 5.068195 6.095158 6.095158 18 H 3.030913 2.174908 3.146638 4.416214 4.884989 19 H 2.174908 3.030908 4.328981 4.884985 4.416214 6 7 8 9 10 6 C 0.000000 7 C 2.563811 0.000000 8 C 3.742652 2.629633 0.000000 9 H 3.915235 4.600800 2.830275 0.000000 10 H 3.417405 5.355953 4.707212 2.487006 0.000000 11 H 2.158695 4.707214 5.355951 4.313528 2.482617 12 H 1.088124 2.830276 4.600799 5.003320 4.313528 13 H 2.767676 1.105197 3.630277 5.455134 5.886427 14 H 4.529407 3.630276 1.105197 2.647149 4.833325 15 S 3.815227 1.788475 1.788475 4.343080 5.750856 16 O 4.055999 2.639301 2.639306 4.554432 5.722214 17 O 5.068196 2.676184 2.676180 5.478711 7.096081 18 H 4.328988 3.073148 1.105862 3.288009 5.276281 19 H 3.146641 1.105862 3.073146 5.143287 5.966640 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 4.833327 2.647146 0.000000 14 H 5.886420 5.455127 4.547193 0.000000 15 S 5.750853 4.343073 2.451377 2.451378 0.000000 16 O 5.722204 4.554412 2.871780 2.871786 1.445361 17 O 7.096081 5.478713 3.214485 3.214480 1.443175 18 H 5.966645 5.143295 4.155255 1.746359 2.445550 19 H 5.276283 3.288018 1.746359 4.155254 2.445551 16 17 18 19 16 O 0.000000 17 O 2.487356 0.000000 18 H 3.581935 2.839579 0.000000 19 H 3.581932 2.839586 3.126406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604480 0.7237001 0.6465406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6597020279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.920041658425E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.59D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226566 -0.000003521 0.001225709 2 6 0.000226555 0.000003587 0.001225750 3 6 0.000561503 0.000044964 -0.000127555 4 6 0.001001792 -0.000011360 -0.001744373 5 6 0.001001820 0.000011281 -0.001744478 6 6 0.000561531 -0.000044964 -0.000127727 7 6 0.000252449 0.000165258 0.001679534 8 6 0.000252436 -0.000165153 0.001679507 9 1 0.000046531 0.000003794 -0.000010793 10 1 0.000101361 0.000004641 -0.000261416 11 1 0.000101363 -0.000004655 -0.000261433 12 1 0.000046535 -0.000003794 -0.000010820 13 1 0.000029124 -0.000037016 0.000216024 14 1 0.000029120 0.000037029 0.000216016 15 16 -0.001360347 -0.000000011 0.000207445 16 8 -0.003805842 -0.000000151 0.000325571 17 8 0.000628867 0.000000059 -0.002820115 18 1 0.000049319 -0.000107050 0.000166578 19 1 0.000049316 0.000107063 0.000166576 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805842 RMS 0.000867213 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 = 0.003819249 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 9.76553 # 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 0.695550 0.712572 -0.390032 2 6 0 0.695541 -0.712607 -0.389986 3 6 0 1.863366 -1.413440 -0.114046 4 6 0 3.030041 -0.697324 0.198919 5 6 0 3.030048 0.697299 0.198879 6 6 0 1.863380 1.413409 -0.114131 7 6 0 -0.665140 1.315759 -0.525983 8 6 0 -0.665156 -1.315788 -0.525888 9 1 0 1.870192 -2.501543 -0.109511 10 1 0 3.938720 -1.241364 0.454612 11 1 0 3.938731 1.241345 0.454542 12 1 0 1.870218 2.501512 -0.109661 13 1 0 -0.765841 2.271562 0.019959 14 1 0 -0.765866 -2.271549 0.020124 15 16 0 -1.677611 0.000015 0.138187 16 8 0 -1.561953 0.000070 1.578876 17 8 0 -2.993047 -0.000002 -0.455797 18 1 0 -0.914405 -1.571047 -1.572761 19 1 0 -0.914382 1.570944 -1.572875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425179 0.000000 3 C 2.441288 1.389648 0.000000 4 C 2.790075 2.407681 1.404244 0.000000 5 C 2.407682 2.790075 2.431931 1.394624 0.000000 6 C 1.389648 2.441288 2.826848 2.431931 1.404244 7 C 1.494588 2.446266 3.743202 4.269936 3.816062 8 C 2.446266 1.494588 2.563703 3.816061 4.269934 9 H 3.433513 2.158416 1.088134 2.166929 3.416571 10 H 3.879361 3.392806 2.158721 1.089521 2.156270 11 H 3.392806 3.879360 3.417355 2.156270 1.089521 12 H 2.158416 3.433512 3.914960 3.416571 2.166929 13 H 2.175823 3.347978 4.528788 4.822347 4.113281 14 H 3.347976 2.175822 2.768973 4.113279 4.822341 15 S 2.533504 2.533505 3.820994 4.759407 4.759405 16 O 3.079054 3.079059 4.073917 4.845312 4.845306 17 O 3.757370 3.757369 5.069452 6.098565 6.098565 18 H 3.034092 2.174351 3.141448 4.411450 4.882910 19 H 2.174351 3.034088 4.330198 4.882906 4.411451 6 7 8 9 10 6 C 0.000000 7 C 2.563703 0.000000 8 C 3.743201 2.631547 0.000000 9 H 3.914960 4.601429 2.829730 0.000000 10 H 3.417355 5.356862 4.707716 2.486985 0.000000 11 H 2.158721 4.707717 5.356860 4.313493 2.482708 12 H 1.088134 2.829731 4.601428 5.003054 4.313493 13 H 2.768973 1.105329 3.630036 5.454169 5.887483 14 H 4.528783 3.630036 1.105329 2.649246 4.835617 15 S 3.820990 1.788127 1.788127 4.348109 5.760583 16 O 4.073906 2.639269 2.639273 4.570376 5.750002 17 O 5.069453 2.674940 2.674936 5.479846 7.100649 18 H 4.330204 3.080832 1.105995 3.280382 5.269891 19 H 3.141452 1.105995 3.080830 5.145914 5.964258 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 4.835619 2.649243 0.000000 14 H 5.887477 5.454163 4.543111 0.000000 15 S 5.760580 4.348103 2.450556 2.450556 0.000000 16 O 5.749993 4.570357 2.867698 2.867703 1.445324 17 O 7.100649 5.479847 3.216643 3.216639 1.443326 18 H 5.964263 5.145922 4.162267 1.746440 2.445008 19 H 5.269893 3.280389 1.746440 4.162266 2.445009 16 17 18 19 16 O 0.000000 17 O 2.487554 0.000000 18 H 3.580579 2.834880 0.000000 19 H 3.580577 2.834886 3.141990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637015 0.7217911 0.6446659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5547828471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924418020088E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222409 -0.000003430 0.001179500 2 6 0.000222398 0.000003499 0.001179539 3 6 0.000538214 0.000044084 -0.000133719 4 6 0.000947353 -0.000011465 -0.001689614 5 6 0.000947381 0.000011381 -0.001689714 6 6 0.000538242 -0.000044086 -0.000133878 7 6 0.000245817 0.000161039 0.001645168 8 6 0.000245805 -0.000160930 0.001645137 9 1 0.000044643 0.000003719 -0.000011694 10 1 0.000094906 0.000004543 -0.000252420 11 1 0.000094909 -0.000004558 -0.000252437 12 1 0.000044646 -0.000003719 -0.000011718 13 1 0.000028931 -0.000037698 0.000211797 14 1 0.000028928 0.000037710 0.000211788 15 16 -0.001294402 -0.000000009 0.000213517 16 8 -0.003705308 -0.000000129 0.000292224 17 8 0.000661257 0.000000034 -0.002733023 18 1 0.000046936 -0.000105039 0.000164775 19 1 0.000046934 0.000105053 0.000164773 ------------------------------------------------------------------- Cartesian Forces: Max 0.003705308 RMS 0.000841456 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 = 0.003937383 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 10.00980 # 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 0.696788 0.712490 -0.382882 2 6 0 0.696780 -0.712524 -0.382835 3 6 0 1.866584 -1.413297 -0.114906 4 6 0 3.035815 -0.697327 0.188633 5 6 0 3.035822 0.697302 0.188592 6 6 0 1.866599 1.413266 -0.114992 7 6 0 -0.663590 1.316720 -0.515889 8 6 0 -0.663606 -1.316748 -0.515795 9 1 0 1.873397 -2.501410 -0.110405 10 1 0 3.946598 -1.241409 0.436616 11 1 0 3.946610 1.241389 0.436545 12 1 0 1.873424 2.501379 -0.110556 13 1 0 -0.763735 2.269433 0.035791 14 1 0 -0.763760 -2.269420 0.035955 15 16 0 -1.680475 0.000015 0.138649 16 8 0 -1.578921 0.000069 1.580367 17 8 0 -2.990100 -0.000002 -0.468394 18 1 0 -0.911172 -1.578939 -1.561494 19 1 0 -0.911150 1.578837 -1.561608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425014 0.000000 3 C 2.441148 1.389716 0.000000 4 C 2.790207 2.407881 1.404226 0.000000 5 C 2.407881 2.790207 2.431842 1.394628 0.000000 6 C 1.389716 2.441148 2.826563 2.431842 1.404226 7 C 1.494461 2.446659 3.743736 4.270636 3.816493 8 C 2.446659 1.494461 2.563571 3.816492 4.270635 9 H 3.433337 2.158416 1.088144 2.166877 3.416487 10 H 3.879505 3.393013 2.158745 1.089517 2.156300 11 H 3.393013 3.879505 3.417304 2.156300 1.089517 12 H 2.158416 3.433337 3.914684 3.416487 2.166877 13 H 2.175428 3.346703 4.528111 4.823029 4.114800 14 H 3.346701 2.175428 2.770274 4.114797 4.823024 15 S 2.535941 2.535942 3.826666 4.767827 4.767826 16 O 3.088809 3.088814 4.091829 4.870223 4.870218 17 O 3.756075 3.756075 5.070477 6.101606 6.101606 18 H 3.037319 2.173803 3.136238 4.406687 4.880864 19 H 2.173803 3.037315 4.331469 4.880860 4.406687 6 7 8 9 10 6 C 0.000000 7 C 2.563571 0.000000 8 C 3.743735 2.633467 0.000000 9 H 3.914684 4.602047 2.829161 0.000000 10 H 3.417304 5.357716 4.708157 2.486965 0.000000 11 H 2.158745 4.708158 5.357715 4.313457 2.482798 12 H 1.088144 2.829161 4.602046 5.002789 4.313457 13 H 2.770274 1.105460 3.629734 5.453145 5.888456 14 H 4.528106 3.629733 1.105461 2.651384 4.837852 15 S 3.826663 1.787788 1.787788 4.353064 5.770085 16 O 4.091818 2.639259 2.639262 4.586350 5.777612 17 O 5.070478 2.673698 2.673695 5.480767 7.104782 18 H 4.331474 3.088596 1.106128 3.272681 5.263488 19 H 3.136240 1.106128 3.088594 5.148603 5.961913 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 4.837854 2.651381 0.000000 14 H 5.888450 5.453139 4.538853 0.000000 15 S 5.770082 4.353059 2.449745 2.449745 0.000000 16 O 5.777603 4.586334 2.863609 2.863613 1.445291 17 O 7.104781 5.480768 3.218888 3.218885 1.443474 18 H 5.961917 5.148610 4.169295 1.746522 2.444465 19 H 5.263490 3.272688 1.746522 4.169294 2.444465 16 17 18 19 16 O 0.000000 17 O 2.487740 0.000000 18 H 3.579168 2.830168 0.000000 19 H 3.579167 2.830173 3.157775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668345 0.7199218 0.6428340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4517128159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.928665014899E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.42D-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 0.000217687 -0.000003299 0.001135490 2 6 0.000217676 0.000003369 0.001135522 3 6 0.000515091 0.000043212 -0.000138219 4 6 0.000895119 -0.000011591 -0.001636454 5 6 0.000895146 0.000011503 -0.001636547 6 6 0.000515120 -0.000043215 -0.000138365 7 6 0.000238962 0.000157015 0.001610558 8 6 0.000238953 -0.000156904 0.001610526 9 1 0.000042739 0.000003646 -0.000012358 10 1 0.000088749 0.000004460 -0.000243786 11 1 0.000088751 -0.000004474 -0.000243802 12 1 0.000042743 -0.000003647 -0.000012380 13 1 0.000028660 -0.000038375 0.000207518 14 1 0.000028657 0.000038387 0.000207509 15 16 -0.001231023 -0.000000006 0.000216887 16 8 -0.003602925 -0.000000111 0.000258540 17 8 0.000690474 0.000000015 -0.002646501 18 1 0.000044711 -0.000103028 0.000162931 19 1 0.000044709 0.000103043 0.000162930 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602925 RMS 0.000816015 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 = 0.004068962 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 10.25406 # 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 0.698035 0.712406 -0.375784 2 6 0 0.698027 -0.712440 -0.375738 3 6 0 1.869757 -1.413155 -0.115815 4 6 0 3.041441 -0.697331 0.178363 5 6 0 3.041448 0.697305 0.178321 6 6 0 1.869772 1.413123 -0.115902 7 6 0 -0.662036 1.317684 -0.505705 8 6 0 -0.662052 -1.317711 -0.505611 9 1 0 1.876558 -2.501278 -0.111369 10 1 0 3.954245 -1.241453 0.418694 11 1 0 3.954257 1.241433 0.418622 12 1 0 1.876585 2.501247 -0.111523 13 1 0 -0.761590 2.267214 0.051803 14 1 0 -0.761615 -2.267200 0.051967 15 16 0 -1.683278 0.000015 0.139130 16 8 0 -1.595923 0.000069 1.581748 17 8 0 -2.986933 -0.000002 -0.480971 18 1 0 -0.908008 -1.586933 -1.550044 19 1 0 -0.907986 1.586832 -1.550158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424846 0.000000 3 C 2.441009 1.389788 0.000000 4 C 2.790338 2.408079 1.404204 0.000000 5 C 2.408079 2.790338 2.431752 1.394637 0.000000 6 C 1.389788 2.441008 2.826278 2.431752 1.404204 7 C 1.494334 2.447053 3.744258 4.271297 3.816878 8 C 2.447053 1.494334 2.563417 3.816877 4.271296 9 H 3.433161 2.158418 1.088153 2.166822 3.416405 10 H 3.879648 3.393219 2.158767 1.089514 2.156331 11 H 3.393219 3.879647 3.417250 2.156331 1.089514 12 H 2.158418 3.433161 3.914410 3.416405 2.166822 13 H 2.175032 3.345387 4.527383 4.823649 4.116275 14 H 3.345385 2.175032 2.771581 4.116272 4.823644 15 S 2.538363 2.538364 3.832245 4.776065 4.776063 16 O 3.098645 3.098649 4.109727 4.894997 4.894992 17 O 3.754674 3.754673 5.071269 6.104283 6.104283 18 H 3.040595 2.173265 3.131004 4.401923 4.878852 19 H 2.173265 3.040591 4.332796 4.878848 4.401923 6 7 8 9 10 6 C 0.000000 7 C 2.563417 0.000000 8 C 3.744257 2.635395 0.000000 9 H 3.914410 4.602655 2.828568 0.000000 10 H 3.417250 5.358521 4.708541 2.486947 0.000000 11 H 2.158767 4.708541 5.358520 4.313421 2.482886 12 H 1.088153 2.828568 4.602654 5.002524 4.313421 13 H 2.771581 1.105592 3.629367 5.452060 5.889351 14 H 4.527378 3.629367 1.105592 2.653569 4.840040 15 S 3.832242 1.787455 1.787456 4.357941 5.779366 16 O 4.109717 2.639264 2.639267 4.602337 5.805035 17 O 5.071270 2.672461 2.672459 5.481472 7.108484 18 H 4.332801 3.096441 1.106261 3.264907 5.257071 19 H 3.131007 1.106261 3.096439 5.151354 5.959604 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 4.840041 2.653566 0.000000 14 H 5.889345 5.452055 4.534413 0.000000 15 S 5.779363 4.357936 2.448943 2.448943 0.000000 16 O 5.805027 4.602322 2.859508 2.859512 1.445261 17 O 7.108484 5.481472 3.221221 3.221218 1.443621 18 H 5.959608 5.151361 4.176338 1.746606 2.443923 19 H 5.257072 3.264914 1.746606 4.176337 2.443923 16 17 18 19 16 O 0.000000 17 O 2.487915 0.000000 18 H 3.577698 2.825455 0.000000 19 H 3.577697 2.825459 3.173766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698534 0.7180926 0.6410443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3505639314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.932784592380E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212575 -0.000003110 0.001093359 2 6 0.000212567 0.000003182 0.001093388 3 6 0.000492246 0.000042348 -0.000141375 4 6 0.000845015 -0.000011716 -0.001584688 5 6 0.000845040 0.000011625 -0.001584773 6 6 0.000492273 -0.000042353 -0.000141508 7 6 0.000231971 0.000153058 0.001575645 8 6 0.000231962 -0.000152947 0.001575611 9 1 0.000040840 0.000003575 -0.000012833 10 1 0.000082870 0.000004387 -0.000235462 11 1 0.000082873 -0.000004402 -0.000235477 12 1 0.000040844 -0.000003575 -0.000012852 13 1 0.000028321 -0.000039038 0.000203161 14 1 0.000028319 0.000039049 0.000203152 15 16 -0.001170093 -0.000000004 0.000218210 16 8 -0.003499544 -0.000000094 0.000224991 17 8 0.000716678 -0.000000001 -0.002560609 18 1 0.000042622 -0.000100979 0.000161029 19 1 0.000042621 0.000100994 0.000161028 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499544 RMS 0.000790917 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 = 0.004213087 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 10.49832 # 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 0.699287 0.712321 -0.368735 2 6 0 0.699279 -0.712355 -0.368688 3 6 0 1.872881 -1.413013 -0.116770 4 6 0 3.046920 -0.697337 0.168106 5 6 0 3.046928 0.697311 0.168064 6 6 0 1.872896 1.412981 -0.116857 7 6 0 -0.660479 1.318651 -0.495433 8 6 0 -0.660495 -1.318678 -0.495339 9 1 0 1.879671 -2.501146 -0.112395 10 1 0 3.961666 -1.241497 0.400837 11 1 0 3.961678 1.241475 0.400764 12 1 0 1.879698 2.501115 -0.112550 13 1 0 -0.759409 2.264901 0.067994 14 1 0 -0.759435 -2.264886 0.068157 15 16 0 -1.686019 0.000015 0.139627 16 8 0 -1.612948 0.000068 1.583013 17 8 0 -2.983546 -0.000002 -0.493525 18 1 0 -0.904908 -1.595030 -1.538411 19 1 0 -0.904887 1.594931 -1.538526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424676 0.000000 3 C 2.440871 1.389865 0.000000 4 C 2.790469 2.408276 1.404178 0.000000 5 C 2.408276 2.790468 2.431662 1.394648 0.000000 6 C 1.389865 2.440871 2.825994 2.431662 1.404178 7 C 1.494207 2.447446 3.744768 4.271921 3.817219 8 C 2.447446 1.494207 2.563241 3.817218 4.271920 9 H 3.432985 2.158421 1.088163 2.166767 3.416324 10 H 3.879788 3.393424 2.158786 1.089510 2.156364 11 H 3.393424 3.879788 3.417195 2.156364 1.089510 12 H 2.158421 3.432985 3.914136 3.416324 2.166767 13 H 2.174634 3.344027 4.526603 4.824212 4.117712 14 H 3.344025 2.174634 2.772899 4.117710 4.824208 15 S 2.540767 2.540769 3.837728 4.784123 4.784121 16 O 3.108546 3.108550 4.127598 4.919625 4.919621 17 O 3.753164 3.753163 5.071827 6.106600 6.106599 18 H 3.043921 2.172737 3.125749 4.397159 4.876873 19 H 2.172737 3.043918 4.334179 4.876870 4.397159 6 7 8 9 10 6 C 0.000000 7 C 2.563242 0.000000 8 C 3.744767 2.637329 0.000000 9 H 3.914136 4.603252 2.827953 0.000000 10 H 3.417195 5.359280 4.708870 2.486931 0.000000 11 H 2.158786 4.708871 5.359279 4.313386 2.482972 12 H 1.088163 2.827954 4.603252 5.002260 4.313386 13 H 2.772899 1.105724 3.628934 5.450916 5.890175 14 H 4.526599 3.628934 1.105724 2.655804 4.842189 15 S 3.837725 1.787130 1.787130 4.362736 5.788431 16 O 4.127589 2.639279 2.639282 4.618319 5.832268 17 O 5.071827 2.671233 2.671231 5.481958 7.111762 18 H 4.334184 3.104366 1.106394 3.257062 5.250639 19 H 3.125752 1.106394 3.104365 5.154168 5.957330 11 12 13 14 15 11 H 0.000000 12 H 2.486931 0.000000 13 H 4.842190 2.655802 0.000000 14 H 5.890170 5.450911 4.529787 0.000000 15 S 5.788428 4.362732 2.448151 2.448151 0.000000 16 O 5.832261 4.618305 2.855394 2.855397 1.445234 17 O 7.111762 5.481958 3.223642 3.223640 1.443765 18 H 5.957334 5.154175 4.183393 1.746691 2.443383 19 H 5.250641 3.257068 1.746691 4.183392 2.443383 16 17 18 19 16 O 0.000000 17 O 2.488081 0.000000 18 H 3.576164 2.820751 0.000000 19 H 3.576163 2.820755 3.189961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727635 0.7163038 0.6392965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2513852980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.936778689378E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.45D-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 0.000207173 -0.000002903 0.001052856 2 6 0.000207162 0.000002975 0.001052882 3 6 0.000469808 0.000041491 -0.000143431 4 6 0.000796934 -0.000011842 -0.001534163 5 6 0.000796959 0.000011750 -0.001534244 6 6 0.000469833 -0.000041498 -0.000143553 7 6 0.000224900 0.000149099 0.001540417 8 6 0.000224892 -0.000148988 0.001540384 9 1 0.000038959 0.000003504 -0.000013152 10 1 0.000077256 0.000004324 -0.000227407 11 1 0.000077258 -0.000004339 -0.000227420 12 1 0.000038963 -0.000003505 -0.000013172 13 1 0.000027926 -0.000039677 0.000198716 14 1 0.000027923 0.000039689 0.000198706 15 16 -0.001111498 -0.000000002 0.000217979 16 8 -0.003395781 -0.000000081 0.000191919 17 8 0.000740024 -0.000000013 -0.002475434 18 1 0.000040655 -0.000098871 0.000159060 19 1 0.000040654 0.000098887 0.000159059 ------------------------------------------------------------------- Cartesian Forces: Max 0.003395781 RMS 0.000766180 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 = 0.004369266 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 10.74259 # 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 0.700544 0.712235 -0.361730 2 6 0 0.700536 -0.712269 -0.361683 3 6 0 1.875954 -1.412871 -0.117764 4 6 0 3.052255 -0.697344 0.157861 5 6 0 3.052263 0.697318 0.157819 6 6 0 1.875970 1.412840 -0.117853 7 6 0 -0.658920 1.319622 -0.485073 8 6 0 -0.658936 -1.319648 -0.484980 9 1 0 1.882733 -2.501014 -0.113474 10 1 0 3.968865 -1.241540 0.383038 11 1 0 3.968878 1.241517 0.382963 12 1 0 1.882760 2.500983 -0.113630 13 1 0 -0.757196 2.262492 0.084360 14 1 0 -0.757221 -2.262476 0.084522 15 16 0 -1.688700 0.000015 0.140138 16 8 0 -1.629990 0.000068 1.584156 17 8 0 -2.979942 -0.000002 -0.506052 18 1 0 -0.901869 -1.603228 -1.526597 19 1 0 -0.901848 1.603129 -1.526711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424504 0.000000 3 C 2.440735 1.389946 0.000000 4 C 2.790598 2.408471 1.404148 0.000000 5 C 2.408471 2.790598 2.431572 1.394662 0.000000 6 C 1.389946 2.440735 2.825711 2.431572 1.404148 7 C 1.494080 2.447841 3.745267 4.272510 3.817519 8 C 2.447841 1.494080 2.563047 3.817519 4.272509 9 H 3.432809 2.158427 1.088173 2.166710 3.416244 10 H 3.879927 3.393628 2.158803 1.089507 2.156398 11 H 3.393628 3.879927 3.417138 2.156398 1.089507 12 H 2.158427 3.432808 3.913863 3.416244 2.166710 13 H 2.174235 3.342624 4.525774 4.824723 4.119119 14 H 3.342622 2.174234 2.774231 4.119117 4.824719 15 S 2.543151 2.543152 3.843114 4.792002 4.792000 16 O 3.118500 3.118504 4.145429 4.944100 4.944096 17 O 3.751545 3.751544 5.072149 6.108557 6.108557 18 H 3.047296 2.172219 3.120472 4.392394 4.874928 19 H 2.172218 3.047293 4.335617 4.874925 4.392394 6 7 8 9 10 6 C 0.000000 7 C 2.563047 0.000000 8 C 3.745266 2.639269 0.000000 9 H 3.913863 4.603840 2.827318 0.000000 10 H 3.417138 5.359996 4.709150 2.486915 0.000000 11 H 2.158803 4.709151 5.359995 4.313350 2.483057 12 H 1.088173 2.827318 4.603840 5.001997 4.313350 13 H 2.774231 1.105856 3.628433 5.449711 5.890933 14 H 4.525770 3.628432 1.105856 2.658093 4.844307 15 S 3.843111 1.786812 1.786812 4.367448 5.797284 16 O 4.145421 2.639301 2.639303 4.634284 5.859305 17 O 5.072149 2.670016 2.670014 5.482225 7.114620 18 H 4.335622 3.112369 1.106526 3.249146 5.244194 19 H 3.120475 1.106526 3.112368 5.157046 5.955092 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 4.844308 2.658091 0.000000 14 H 5.890929 5.449707 4.524968 0.000000 15 S 5.797282 4.367444 2.447368 2.447368 0.000000 16 O 5.859299 4.634271 2.851267 2.851269 1.445211 17 O 7.114619 5.482225 3.226153 3.226151 1.443907 18 H 5.955096 5.157052 4.190453 1.746778 2.442846 19 H 5.244195 3.249151 1.746778 4.190452 2.442846 16 17 18 19 16 O 0.000000 17 O 2.488240 0.000000 18 H 3.574563 2.816067 0.000000 19 H 3.574562 2.816070 3.206357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755692 0.7145555 0.6375901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1542109553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.940649237857E-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=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201620 -0.000002560 0.001013802 2 6 0.000201612 0.000002630 0.001013825 3 6 0.000447706 0.000040643 -0.000144625 4 6 0.000750864 -0.000011855 -0.001484740 5 6 0.000750885 0.000011762 -0.001484813 6 6 0.000447730 -0.000040649 -0.000144736 7 6 0.000217788 0.000145086 0.001504898 8 6 0.000217781 -0.000144974 0.001504864 9 1 0.000037107 0.000003435 -0.000013353 10 1 0.000071892 0.000004267 -0.000219591 11 1 0.000071894 -0.000004282 -0.000219604 12 1 0.000037110 -0.000003436 -0.000013369 13 1 0.000027484 -0.000040292 0.000194180 14 1 0.000027482 0.000040303 0.000194170 15 16 -0.001055136 0.000000000 0.000216546 16 8 -0.003292075 -0.000000071 0.000159562 17 8 0.000760668 -0.000000022 -0.002391065 18 1 0.000038793 -0.000096701 0.000157024 19 1 0.000038792 0.000096716 0.000157024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003292075 RMS 0.000741817 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 = 0.004537811 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 10.98685 # 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 0.701803 0.712149 -0.354766 2 6 0 0.701795 -0.712182 -0.354719 3 6 0 1.878976 -1.412731 -0.118796 4 6 0 3.057447 -0.697353 0.147627 5 6 0 3.057454 0.697325 0.147584 6 6 0 1.878991 1.412699 -0.118886 7 6 0 -0.657360 1.320594 -0.474628 8 6 0 -0.657376 -1.320619 -0.474535 9 1 0 1.885741 -2.500884 -0.114600 10 1 0 3.975846 -1.241582 0.365292 11 1 0 3.975858 1.241558 0.365216 12 1 0 1.885769 2.500852 -0.114758 13 1 0 -0.754952 2.259984 0.100897 14 1 0 -0.754977 -2.259967 0.101058 15 16 0 -1.691320 0.000015 0.140661 16 8 0 -1.647042 0.000068 1.585174 17 8 0 -2.976122 -0.000002 -0.518547 18 1 0 -0.898888 -1.611523 -1.514601 19 1 0 -0.898867 1.611426 -1.514715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424331 0.000000 3 C 2.440600 1.390030 0.000000 4 C 2.790726 2.408665 1.404116 0.000000 5 C 2.408665 2.790726 2.431482 1.394678 0.000000 6 C 1.390030 2.440600 2.825430 2.431483 1.404116 7 C 1.493954 2.448236 3.745755 4.273067 3.817782 8 C 2.448236 1.493954 2.562833 3.817782 4.273067 9 H 3.432633 2.158435 1.088182 2.166652 3.416166 10 H 3.880065 3.393831 2.158818 1.089504 2.156432 11 H 3.393831 3.880064 3.417080 2.156432 1.089504 12 H 2.158435 3.432633 3.913591 3.416166 2.166651 13 H 2.173835 3.341178 4.524895 4.825185 4.120500 14 H 3.341176 2.173834 2.775582 4.120499 4.825182 15 S 2.545510 2.545511 3.848400 4.799704 4.799703 16 O 3.128498 3.128501 4.163210 4.968415 4.968412 17 O 3.749815 3.749815 5.072236 6.110159 6.110159 18 H 3.050718 2.171711 3.115175 4.387630 4.873016 19 H 2.171711 3.050715 4.337110 4.873013 4.387630 6 7 8 9 10 6 C 0.000000 7 C 2.562833 0.000000 8 C 3.745754 2.641213 0.000000 9 H 3.913591 4.604419 2.826663 0.000000 10 H 3.417080 5.360672 4.709384 2.486900 0.000000 11 H 2.158818 4.709385 5.360671 4.313314 2.483140 12 H 1.088182 2.826663 4.604419 5.001736 4.313314 13 H 2.775581 1.105987 3.627860 5.448446 5.891631 14 H 4.524892 3.627859 1.105987 2.660441 4.846402 15 S 3.848398 1.786500 1.786500 4.372073 5.805927 16 O 4.163203 2.639326 2.639328 4.650220 5.886142 17 O 5.072236 2.668812 2.668811 5.482271 7.117060 18 H 4.337114 3.120447 1.106657 3.241161 5.237736 19 H 3.115177 1.106657 3.120446 5.159986 5.952890 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 4.846403 2.660438 0.000000 14 H 5.891627 5.448442 4.519952 0.000000 15 S 5.805925 4.372070 2.446595 2.446595 0.000000 16 O 5.886137 4.650209 2.847126 2.847128 1.445192 17 O 7.117060 5.482272 3.228753 3.228752 1.444046 18 H 5.952894 5.159991 4.197514 1.746867 2.442314 19 H 5.237737 3.241166 1.746867 4.197513 2.442314 16 17 18 19 16 O 0.000000 17 O 2.488392 0.000000 18 H 3.572893 2.811410 0.000000 19 H 3.572892 2.811412 3.222949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782743 0.7128474 0.6359247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0590648450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.944398169411E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.45D-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 0.000195908 -0.000002216 0.000976024 2 6 0.000195900 0.000002285 0.000976044 3 6 0.000426134 0.000039802 -0.000145081 4 6 0.000706650 -0.000011887 -0.001436346 5 6 0.000706669 0.000011795 -0.001436411 6 6 0.000426156 -0.000039809 -0.000145182 7 6 0.000210671 0.000141009 0.001469131 8 6 0.000210665 -0.000140900 0.001469099 9 1 0.000035291 0.000003367 -0.000013454 10 1 0.000066766 0.000004216 -0.000211987 11 1 0.000066768 -0.000004230 -0.000211998 12 1 0.000035294 -0.000003368 -0.000013470 13 1 0.000027003 -0.000040876 0.000189555 14 1 0.000027001 0.000040887 0.000189546 15 16 -0.001000922 0.000000001 0.000214179 16 8 -0.003188756 -0.000000060 0.000128102 17 8 0.000778754 -0.000000029 -0.002307596 18 1 0.000037025 -0.000094460 0.000154923 19 1 0.000037024 0.000094475 0.000154923 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188756 RMS 0.000717840 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 = 0.004719162 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 11.23112 # 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 0.703063 0.712062 -0.347841 2 6 0 0.703055 -0.712095 -0.347793 3 6 0 1.881943 -1.412591 -0.119863 4 6 0 3.062496 -0.697363 0.137402 5 6 0 3.062503 0.697335 0.137359 6 6 0 1.881959 1.412559 -0.119953 7 6 0 -0.655800 1.321568 -0.464099 8 6 0 -0.655816 -1.321592 -0.464006 9 1 0 1.888695 -2.500754 -0.115769 10 1 0 3.982611 -1.241623 0.347595 11 1 0 3.982624 1.241598 0.347519 12 1 0 1.888723 2.500722 -0.115928 13 1 0 -0.752679 2.257376 0.117602 14 1 0 -0.752705 -2.257358 0.117762 15 16 0 -1.693881 0.000015 0.141193 16 8 0 -1.664098 0.000067 1.586062 17 8 0 -2.972087 -0.000002 -0.531008 18 1 0 -0.895963 -1.619914 -1.502424 19 1 0 -0.895942 1.619818 -1.502538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424157 0.000000 3 C 2.440468 1.390116 0.000000 4 C 2.790853 2.408857 1.404080 0.000000 5 C 2.408857 2.790853 2.431393 1.394697 0.000000 6 C 1.390116 2.440467 2.825150 2.431393 1.404080 7 C 1.493828 2.448632 3.746233 4.273594 3.818010 8 C 2.448632 1.493828 2.562603 3.818009 4.273594 9 H 3.432458 2.158443 1.088191 2.166593 3.416090 10 H 3.880200 3.394032 2.158832 1.089501 2.156468 11 H 3.394032 3.880200 3.417020 2.156468 1.089501 12 H 2.158443 3.432457 3.913321 3.416090 2.166593 13 H 2.173435 3.339687 4.523967 4.825602 4.121861 14 H 3.339686 2.173434 2.776953 4.121860 4.825599 15 S 2.547844 2.547845 3.853586 4.807231 4.807230 16 O 3.138530 3.138533 4.180932 4.992566 4.992563 17 O 3.747975 3.747975 5.072086 6.111405 6.111405 18 H 3.054188 2.171213 3.109859 4.382868 4.871138 19 H 2.171213 3.054185 4.338656 4.871135 4.382868 6 7 8 9 10 6 C 0.000000 7 C 2.562603 0.000000 8 C 3.746233 2.643160 0.000000 9 H 3.913321 4.604989 2.825991 0.000000 10 H 3.417020 5.361311 4.709575 2.486886 0.000000 11 H 2.158832 4.709575 5.361310 4.313279 2.483221 12 H 1.088191 2.825991 4.604989 5.001476 4.313279 13 H 2.776952 1.106118 3.627212 5.447120 5.892272 14 H 4.523964 3.627211 1.106118 2.662850 4.848480 15 S 3.853584 1.786195 1.786195 4.376611 5.814364 16 O 4.180926 2.639354 2.639355 4.666120 5.912776 17 O 5.072086 2.667623 2.667621 5.482096 7.119087 18 H 4.338660 3.128596 1.106788 3.233111 5.231268 19 H 3.109860 1.106788 3.128595 5.162988 5.950724 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 4.848481 2.662848 0.000000 14 H 5.892268 5.447116 4.514734 0.000000 15 S 5.814363 4.376608 2.445832 2.445832 0.000000 16 O 5.912771 4.666110 2.842974 2.842976 1.445176 17 O 7.119086 5.482097 3.231442 3.231441 1.444183 18 H 5.950728 5.162993 4.204568 1.746957 2.441786 19 H 5.231269 3.233116 1.746957 4.204567 2.441787 16 17 18 19 16 O 0.000000 17 O 2.488538 0.000000 18 H 3.571150 2.806787 0.000000 19 H 3.571150 2.806790 3.239732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4808821 0.7111797 0.6342999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9659652624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.948027418061E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.03D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190113 -0.000001820 0.000939410 2 6 0.000190106 0.000001887 0.000939428 3 6 0.000405050 0.000038967 -0.000144950 4 6 0.000664257 -0.000011869 -0.001388894 5 6 0.000664274 0.000011778 -0.001388954 6 6 0.000405070 -0.000038975 -0.000145039 7 6 0.000203569 0.000136871 0.001433150 8 6 0.000203563 -0.000136764 0.001433121 9 1 0.000033516 0.000003300 -0.000013478 10 1 0.000061870 0.000004169 -0.000204578 11 1 0.000061871 -0.000004183 -0.000204588 12 1 0.000033518 -0.000003301 -0.000013492 13 1 0.000026490 -0.000041428 0.000184851 14 1 0.000026489 0.000041439 0.000184842 15 16 -0.000948746 0.000000001 0.000211115 16 8 -0.003086069 -0.000000050 0.000097686 17 8 0.000794366 -0.000000036 -0.002225144 18 1 0.000035346 -0.000092156 0.000152757 19 1 0.000035345 0.000092171 0.000152756 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086069 RMS 0.000694253 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 = 0.004912267 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 11.47538 # 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 0.704323 0.711975 -0.340953 2 6 0 0.704315 -0.712007 -0.340905 3 6 0 1.884855 -1.412452 -0.120961 4 6 0 3.067403 -0.697373 0.127185 5 6 0 3.067411 0.697345 0.127142 6 6 0 1.884871 1.412421 -0.121052 7 6 0 -0.654240 1.322542 -0.453486 8 6 0 -0.654256 -1.322566 -0.453393 9 1 0 1.891591 -2.500625 -0.116976 10 1 0 3.989164 -1.241664 0.329945 11 1 0 3.989178 1.241637 0.329868 12 1 0 1.891619 2.500593 -0.117136 13 1 0 -0.750381 2.254664 0.134470 14 1 0 -0.750406 -2.254645 0.134630 15 16 0 -1.696383 0.000015 0.141734 16 8 0 -1.681154 0.000067 1.586817 17 8 0 -2.967839 -0.000002 -0.543431 18 1 0 -0.893092 -1.628397 -1.490066 19 1 0 -0.893071 1.628302 -1.490181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423983 0.000000 3 C 2.440337 1.390206 0.000000 4 C 2.790979 2.409047 1.404042 0.000000 5 C 2.409047 2.790979 2.431303 1.394718 0.000000 6 C 1.390206 2.440337 2.824873 2.431303 1.404042 7 C 1.493703 2.449028 3.746701 4.274093 3.818205 8 C 2.449028 1.493703 2.562357 3.818204 4.274092 9 H 3.432283 2.158453 1.088201 2.166533 3.416014 10 H 3.880334 3.394232 2.158843 1.089498 2.156504 11 H 3.394232 3.880334 3.416959 2.156504 1.089498 12 H 2.158453 3.432283 3.913053 3.416014 2.166533 13 H 2.173035 3.338152 4.522991 4.825977 4.123206 14 H 3.338151 2.173034 2.778348 4.123205 4.825974 15 S 2.550149 2.550150 3.858670 4.814584 4.814583 16 O 3.148589 3.148591 4.198588 5.016547 5.016545 17 O 3.746022 3.746022 5.071699 6.112299 6.112299 18 H 3.057702 2.170726 3.104524 4.378108 4.869294 19 H 2.170726 3.057699 4.340256 4.869291 4.378108 6 7 8 9 10 6 C 0.000000 7 C 2.562357 0.000000 8 C 3.746701 2.645108 0.000000 9 H 3.913053 4.605551 2.825302 0.000000 10 H 3.416959 5.361914 4.709725 2.486873 0.000000 11 H 2.158843 4.709726 5.361913 4.313243 2.483301 12 H 1.088201 2.825302 4.605550 5.001218 4.313243 13 H 2.778348 1.106249 3.626486 5.445733 5.892860 14 H 4.522989 3.626485 1.106249 2.665326 4.850547 15 S 3.858668 1.785896 1.785896 4.381060 5.822597 16 O 4.198582 2.639381 2.639382 4.681974 5.939203 17 O 5.071699 2.666449 2.666448 5.481699 7.120702 18 H 4.340259 3.136812 1.106917 3.224999 5.224790 19 H 3.104526 1.106917 3.136811 5.166050 5.948595 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 4.850548 2.665323 0.000000 14 H 5.892857 5.445730 4.509309 0.000000 15 S 5.822595 4.381057 2.445079 2.445079 0.000000 16 O 5.939199 4.681965 2.838813 2.838814 1.445164 17 O 7.120702 5.481700 3.234222 3.234221 1.444317 18 H 5.948598 5.166054 4.211609 1.747049 2.441264 19 H 5.224791 3.225003 1.747049 4.211608 2.441265 16 17 18 19 16 O 0.000000 17 O 2.488677 0.000000 18 H 3.569334 2.802206 0.000000 19 H 3.569333 2.802208 3.256699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4833955 0.7095521 0.6327154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8749238897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.951538921017E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-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 0.000184237 -0.000001421 0.000903855 2 6 0.000184230 0.000001487 0.000903870 3 6 0.000384543 0.000038141 -0.000144317 4 6 0.000623589 -0.000011863 -0.001342349 5 6 0.000623605 0.000011773 -0.001342403 6 6 0.000384559 -0.000038149 -0.000144395 7 6 0.000196497 0.000132658 0.001397019 8 6 0.000196493 -0.000132554 0.001396992 9 1 0.000031784 0.000003234 -0.000013436 10 1 0.000057192 0.000004126 -0.000197342 11 1 0.000057193 -0.000004140 -0.000197350 12 1 0.000031786 -0.000003235 -0.000013448 13 1 0.000025952 -0.000041948 0.000180071 14 1 0.000025951 0.000041958 0.000180063 15 16 -0.000898559 0.000000003 0.000207476 16 8 -0.002984207 -0.000000042 0.000068387 17 8 0.000807667 -0.000000041 -0.002143760 18 1 0.000033744 -0.000089791 0.000150534 19 1 0.000033744 0.000089804 0.000150533 ------------------------------------------------------------------- Cartesian Forces: Max 0.002984207 RMS 0.000671065 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 = 0.005120109 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 11.71965 # 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 0.705582 0.711888 -0.334100 2 6 0 0.705574 -0.711920 -0.334053 3 6 0 1.887711 -1.412314 -0.122090 4 6 0 3.072170 -0.697385 0.116977 5 6 0 3.072178 0.697356 0.116933 6 6 0 1.887727 1.412283 -0.122181 7 6 0 -0.652681 1.323516 -0.442793 8 6 0 -0.652697 -1.323539 -0.442700 9 1 0 1.894428 -2.500497 -0.118218 10 1 0 3.995507 -1.241703 0.312340 11 1 0 3.995521 1.241676 0.312262 12 1 0 1.894457 2.500465 -0.118379 13 1 0 -0.748057 2.251846 0.151498 14 1 0 -0.748083 -2.251826 0.151657 15 16 0 -1.698825 0.000015 0.142282 16 8 0 -1.698205 0.000067 1.587437 17 8 0 -2.963377 -0.000002 -0.555813 18 1 0 -0.890274 -1.636969 -1.477527 19 1 0 -0.890253 1.636875 -1.477643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423808 0.000000 3 C 2.440208 1.390298 0.000000 4 C 2.791104 2.409236 1.404002 0.000000 5 C 2.409236 2.791104 2.431214 1.394741 0.000000 6 C 1.390298 2.440208 2.824597 2.431214 1.404002 7 C 1.493580 2.449424 3.747159 4.274564 3.818369 8 C 2.449424 1.493580 2.562097 3.818369 4.274563 9 H 3.432110 2.158464 1.088210 2.166473 3.415940 10 H 3.880466 3.394430 2.158853 1.089496 2.156541 11 H 3.394430 3.880465 3.416898 2.156541 1.089496 12 H 2.158464 3.432110 3.912787 3.415940 2.166473 13 H 2.172635 3.336572 4.521968 4.826313 4.124540 14 H 3.336571 2.172635 2.779770 4.124539 4.826310 15 S 2.552425 2.552426 3.863651 4.821763 4.821762 16 O 3.158669 3.158671 4.216171 5.040354 5.040352 17 O 3.743956 3.743956 5.071074 6.112840 6.112840 18 H 3.061260 2.170249 3.099174 4.373354 4.867484 19 H 2.170249 3.061258 4.341907 4.867482 4.373354 6 7 8 9 10 6 C 0.000000 7 C 2.562097 0.000000 8 C 3.747159 2.647054 0.000000 9 H 3.912787 4.606103 2.824600 0.000000 10 H 3.416898 5.362483 4.709839 2.486860 0.000000 11 H 2.158853 4.709839 5.362483 4.313207 2.483379 12 H 1.088210 2.824600 4.606103 5.000962 4.313207 13 H 2.779770 1.106379 3.625678 5.444285 5.893400 14 H 4.521965 3.625678 1.106380 2.667871 4.852609 15 S 3.863650 1.785604 1.785604 4.385418 5.830626 16 O 4.216166 2.639407 2.639408 4.697775 5.965420 17 O 5.071074 2.665294 2.665293 5.481080 7.121909 18 H 4.341911 3.145090 1.107045 3.216826 5.218306 19 H 3.099175 1.107045 3.145089 5.169171 5.946503 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 4.852610 2.667869 0.000000 14 H 5.893397 5.444282 4.503672 0.000000 15 S 5.830625 4.385415 2.444337 2.444338 0.000000 16 O 5.965416 4.697768 2.834645 2.834646 1.445155 17 O 7.121909 5.481080 3.237090 3.237090 1.444448 18 H 5.946506 5.169175 4.218629 1.747143 2.440748 19 H 5.218307 3.216830 1.747143 4.218628 2.440749 16 17 18 19 16 O 0.000000 17 O 2.488811 0.000000 18 H 3.567442 2.797672 0.000000 19 H 3.567442 2.797674 3.273843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858170 0.7079644 0.6311708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7859514991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.954934619472E-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=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178285 -0.000001066 0.000869282 2 6 0.000178280 0.000001129 0.000869296 3 6 0.000364664 0.000037324 -0.000143256 4 6 0.000584569 -0.000011901 -0.001296666 5 6 0.000584583 0.000011813 -0.001296714 6 6 0.000364679 -0.000037333 -0.000143326 7 6 0.000189483 0.000128402 0.001360771 8 6 0.000189478 -0.000128302 0.001360748 9 1 0.000030099 0.000003168 -0.000013343 10 1 0.000052726 0.000004085 -0.000190273 11 1 0.000052728 -0.000004098 -0.000190282 12 1 0.000030102 -0.000003169 -0.000013354 13 1 0.000025392 -0.000042431 0.000175228 14 1 0.000025390 0.000042441 0.000175219 15 16 -0.000850297 0.000000004 0.000203397 16 8 -0.002883317 -0.000000038 0.000040301 17 8 0.000818729 -0.000000042 -0.002063537 18 1 0.000032214 -0.000087363 0.000148255 19 1 0.000032213 0.000087378 0.000148254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883317 RMS 0.000648279 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 = 0.005341563 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 11.96391 # 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 0.706839 0.711801 -0.327282 2 6 0 0.706830 -0.711832 -0.327234 3 6 0 1.890509 -1.412178 -0.123247 4 6 0 3.076797 -0.697398 0.106778 5 6 0 3.076805 0.697367 0.106733 6 6 0 1.890525 1.412147 -0.123339 7 6 0 -0.651123 1.324488 -0.432019 8 6 0 -0.651139 -1.324510 -0.431927 9 1 0 1.897206 -2.500370 -0.119492 10 1 0 4.001643 -1.241742 0.294777 11 1 0 4.001657 1.241713 0.294699 12 1 0 1.897235 2.500338 -0.119654 13 1 0 -0.745710 2.248920 0.168681 14 1 0 -0.745736 -2.248899 0.168839 15 16 0 -1.701207 0.000015 0.142837 16 8 0 -1.715247 0.000067 1.587918 17 8 0 -2.958703 -0.000003 -0.568151 18 1 0 -0.887507 -1.645625 -1.464809 19 1 0 -0.887486 1.645533 -1.464924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423634 0.000000 3 C 2.440081 1.390392 0.000000 4 C 2.791227 2.409422 1.403959 0.000000 5 C 2.409422 2.791227 2.431126 1.394765 0.000000 6 C 1.390392 2.440080 2.824325 2.431126 1.403959 7 C 1.493457 2.449819 3.747608 4.275009 3.818504 8 C 2.449820 1.493457 2.561823 3.818504 4.275009 9 H 3.431937 2.158476 1.088219 2.166412 3.415868 10 H 3.880596 3.394627 2.158861 1.089493 2.156579 11 H 3.394627 3.880596 3.416835 2.156579 1.089493 12 H 2.158476 3.431937 3.912524 3.415868 2.166412 13 H 2.172236 3.334945 4.520897 4.826611 4.125866 14 H 3.334944 2.172236 2.781223 4.125865 4.826609 15 S 2.554670 2.554670 3.868529 4.828769 4.828768 16 O 3.168763 3.168765 4.233674 5.063983 5.063981 17 O 3.741775 3.741775 5.070210 6.113031 6.113031 18 H 3.064860 2.169782 3.093809 4.368607 4.865709 19 H 2.169782 3.064858 4.343610 4.865707 4.368606 6 7 8 9 10 6 C 0.000000 7 C 2.561824 0.000000 8 C 3.747608 2.648997 0.000000 9 H 3.912524 4.606646 2.823885 0.000000 10 H 3.416835 5.363021 4.709918 2.486849 0.000000 11 H 2.158861 4.709918 5.363020 4.313172 2.483455 12 H 1.088219 2.823885 4.606646 5.000708 4.313172 13 H 2.781223 1.106509 3.624786 5.442775 5.893893 14 H 4.520895 3.624786 1.106509 2.670490 4.854671 15 S 3.868527 1.785319 1.785319 4.389684 5.838454 16 O 4.233670 2.639431 2.639432 4.713518 5.991422 17 O 5.070211 2.664157 2.664157 5.480236 7.122708 18 H 4.343613 3.153427 1.107172 3.208597 5.211818 19 H 3.093811 1.107172 3.153426 5.172350 5.944450 11 12 13 14 15 11 H 0.000000 12 H 2.486849 0.000000 13 H 4.854671 2.670488 0.000000 14 H 5.893891 5.442773 4.497818 0.000000 15 S 5.838453 4.389682 2.443607 2.443607 0.000000 16 O 5.991418 4.713511 2.830473 2.830474 1.445149 17 O 7.122708 5.480236 3.240048 3.240048 1.444576 18 H 5.944452 5.172354 4.225622 1.747238 2.440239 19 H 5.211819 3.208600 1.747239 4.225621 2.440239 16 17 18 19 16 O 0.000000 17 O 2.488938 0.000000 18 H 3.565473 2.793192 0.000000 19 H 3.565472 2.793194 3.291159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881489 0.7064167 0.6296659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6990552181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.958216457643E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.63D-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 0.000172366 -0.000000598 0.000835655 2 6 0.000172361 0.000000659 0.000835666 3 6 0.000345251 0.000036513 -0.000141870 4 6 0.000547233 -0.000011831 -0.001251796 5 6 0.000547245 0.000011745 -0.001251841 6 6 0.000345264 -0.000036523 -0.000141934 7 6 0.000182527 0.000124094 0.001324456 8 6 0.000182523 -0.000123996 0.001324434 9 1 0.000028464 0.000003103 -0.000013209 10 1 0.000048465 0.000004046 -0.000183363 11 1 0.000048466 -0.000004060 -0.000183371 12 1 0.000028466 -0.000003104 -0.000013219 13 1 0.000024814 -0.000042879 0.000170325 14 1 0.000024813 0.000042888 0.000170317 15 16 -0.000803896 0.000000004 0.000198967 16 8 -0.002783520 -0.000000032 0.000013462 17 8 0.000827657 -0.000000044 -0.001984529 18 1 0.000030751 -0.000084886 0.000145926 19 1 0.000030750 0.000084899 0.000145925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783520 RMS 0.000625897 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 = 0.005578158 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 12.20818 # 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 0.708092 0.711714 -0.320498 2 6 0 0.708084 -0.711745 -0.320450 3 6 0 1.893248 -1.412043 -0.124432 4 6 0 3.081284 -0.697411 0.096586 5 6 0 3.081292 0.697380 0.096541 6 6 0 1.893264 1.412011 -0.124524 7 6 0 -0.649567 1.325457 -0.421167 8 6 0 -0.649583 -1.325478 -0.421075 9 1 0 1.899923 -2.500244 -0.120796 10 1 0 4.007572 -1.241780 0.277257 11 1 0 4.007586 1.241750 0.277178 12 1 0 1.899952 2.500213 -0.120959 13 1 0 -0.743341 2.245883 0.186016 14 1 0 -0.743367 -2.245860 0.186173 15 16 0 -1.703531 0.000015 0.143397 16 8 0 -1.732277 0.000067 1.588258 17 8 0 -2.953818 -0.000003 -0.580442 18 1 0 -0.884790 -1.654364 -1.451909 19 1 0 -0.884769 1.654273 -1.452025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423460 0.000000 3 C 2.439956 1.390487 0.000000 4 C 2.791350 2.409606 1.403915 0.000000 5 C 2.409606 2.791350 2.431038 1.394791 0.000000 6 C 1.390487 2.439955 2.824055 2.431038 1.403915 7 C 1.493336 2.450214 3.748048 4.275431 3.818613 8 C 2.450214 1.493336 2.561538 3.818613 4.275430 9 H 3.431767 2.158489 1.088228 2.166351 3.415797 10 H 3.880724 3.394821 2.158867 1.089490 2.156616 11 H 3.394821 3.880724 3.416772 2.156616 1.089490 12 H 2.158489 3.431767 3.912263 3.415797 2.166351 13 H 2.171839 3.333272 4.519779 4.826876 4.127188 14 H 3.333271 2.171839 2.782708 4.127187 4.826874 15 S 2.556881 2.556881 3.873301 4.835602 4.835601 16 O 3.178866 3.178868 4.251093 5.087428 5.087426 17 O 3.739478 3.739478 5.069107 6.112871 6.112871 18 H 3.068501 2.169327 3.088432 4.363868 4.863970 19 H 2.169327 3.068499 4.345363 4.863969 4.363867 6 7 8 9 10 6 C 0.000000 7 C 2.561538 0.000000 8 C 3.748048 2.650935 0.000000 9 H 3.912263 4.607180 2.823158 0.000000 10 H 3.416772 5.363529 4.709964 2.486838 0.000000 11 H 2.158867 4.709964 5.363528 4.313136 2.483530 12 H 1.088228 2.823158 4.607180 5.000457 4.313136 13 H 2.782708 1.106638 3.623806 5.441204 5.894343 14 H 4.519777 3.623806 1.106638 2.673186 4.856736 15 S 3.873300 1.785040 1.785040 4.393857 5.846081 16 O 4.251089 2.639453 2.639454 4.729197 6.017206 17 O 5.069108 2.663041 2.663040 5.479168 7.123103 18 H 4.345365 3.161818 1.107298 3.200313 5.205329 19 H 3.088433 1.107298 3.161817 5.175587 5.942435 11 12 13 14 15 11 H 0.000000 12 H 2.486838 0.000000 13 H 4.856737 2.673184 0.000000 14 H 5.894341 5.441202 4.491743 0.000000 15 S 5.846080 4.393855 2.442888 2.442888 0.000000 16 O 6.017203 4.729191 2.826300 2.826301 1.445147 17 O 7.123103 5.479169 3.243096 3.243096 1.444700 18 H 5.942438 5.175590 4.232580 1.747335 2.439736 19 H 5.205330 3.200316 1.747335 4.232579 2.439736 16 17 18 19 16 O 0.000000 17 O 2.489061 0.000000 18 H 3.563425 2.788771 0.000000 19 H 3.563424 2.788772 3.308638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4903933 0.7049087 0.6282004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6142414394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.961386382011E-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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000166423 -0.000000156 0.000802910 2 6 0.000166418 0.000000214 0.000802922 3 6 0.000326459 0.000035712 -0.000140180 4 6 0.000511458 -0.000011783 -0.001207741 5 6 0.000511469 0.000011699 -0.001207781 6 6 0.000326470 -0.000035723 -0.000140237 7 6 0.000175644 0.000119753 0.001288110 8 6 0.000175640 -0.000119658 0.001288090 9 1 0.000026879 0.000003039 -0.000013040 10 1 0.000044401 0.000004009 -0.000176603 11 1 0.000044402 -0.000004022 -0.000176610 12 1 0.000026880 -0.000003040 -0.000013049 13 1 0.000024222 -0.000043290 0.000165371 14 1 0.000024221 0.000043299 0.000165364 15 16 -0.000759308 0.000000006 0.000194262 16 8 -0.002684913 -0.000000028 -0.000012089 17 8 0.000834535 -0.000000046 -0.001906795 18 1 0.000029351 -0.000082359 0.000143549 19 1 0.000029350 0.000082371 0.000143548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684913 RMS 0.000603922 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 = 0.005830789 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 12.45244 # 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 0.709341 0.711628 -0.313746 2 6 0 0.709333 -0.711658 -0.313698 3 6 0 1.895928 -1.411910 -0.125642 4 6 0 3.085631 -0.697425 0.086403 5 6 0 3.085639 0.697394 0.086358 6 6 0 1.895944 1.411878 -0.125735 7 6 0 -0.648013 1.326422 -0.410238 8 6 0 -0.648029 -1.326443 -0.410145 9 1 0 1.902579 -2.500120 -0.122128 10 1 0 4.013296 -1.241817 0.259779 11 1 0 4.013310 1.241786 0.259699 12 1 0 1.902608 2.500089 -0.122292 13 1 0 -0.740950 2.242733 0.203497 14 1 0 -0.740976 -2.242709 0.203654 15 16 0 -1.705796 0.000015 0.143962 16 8 0 -1.749289 0.000066 1.588456 17 8 0 -2.948722 -0.000003 -0.592683 18 1 0 -0.882123 -1.663182 -1.438829 19 1 0 -0.882102 1.663092 -1.438945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423286 0.000000 3 C 2.439833 1.390584 0.000000 4 C 2.791470 2.409788 1.403868 0.000000 5 C 2.409788 2.791470 2.430950 1.394819 0.000000 6 C 1.390584 2.439833 2.823788 2.430950 1.403868 7 C 1.493216 2.450608 3.748479 4.275829 3.818697 8 C 2.450608 1.493216 2.561242 3.818697 4.275829 9 H 3.431597 2.158502 1.088237 2.166289 3.415727 10 H 3.880850 3.395014 2.158872 1.089488 2.156654 11 H 3.395014 3.880850 3.416708 2.156654 1.089488 12 H 2.158502 3.431597 3.912006 3.415727 2.166289 13 H 2.171444 3.331552 4.518614 4.827107 4.128508 14 H 3.331551 2.171443 2.784228 4.128508 4.827106 15 S 2.559058 2.559058 3.877967 4.842263 4.842263 16 O 3.188974 3.188976 4.268421 5.110687 5.110685 17 O 3.737064 3.737064 5.067764 6.112362 6.112362 18 H 3.072180 2.168882 3.083045 4.359139 4.862268 19 H 2.168882 3.072179 4.347165 4.862266 4.359139 6 7 8 9 10 6 C 0.000000 7 C 2.561242 0.000000 8 C 3.748478 2.652865 0.000000 9 H 3.912006 4.607706 2.822423 0.000000 10 H 3.416708 5.364008 4.709980 2.486827 0.000000 11 H 2.158872 4.709980 5.364007 4.313101 2.483602 12 H 1.088237 2.822423 4.607706 5.000209 4.313101 13 H 2.784228 1.106767 3.622735 5.439571 5.894753 14 H 4.518612 3.622734 1.106767 2.675963 4.858811 15 S 3.877966 1.784768 1.784768 4.397937 5.853510 16 O 4.268418 2.639471 2.639472 4.744805 6.042768 17 O 5.067764 2.661945 2.661945 5.477875 7.123095 18 H 4.347168 3.170259 1.107422 3.191979 5.198841 19 H 3.083046 1.107422 3.170258 5.178879 5.940461 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 4.858811 2.675961 0.000000 14 H 5.894751 5.439569 4.485442 0.000000 15 S 5.853509 4.397935 2.442182 2.442182 0.000000 16 O 6.042766 4.744800 2.822129 2.822130 1.445149 17 O 7.123095 5.477876 3.246232 3.246232 1.444822 18 H 5.940463 5.178882 4.239497 1.747434 2.439240 19 H 5.198842 3.191982 1.747434 4.239496 2.439240 16 17 18 19 16 O 0.000000 17 O 2.489178 0.000000 18 H 3.561296 2.784413 0.000000 19 H 3.561296 2.784414 3.326274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925522 0.7034403 0.6267739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5315154632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.964446339848E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160491 0.000000296 0.000771020 2 6 0.000160487 -0.000000241 0.000771029 3 6 0.000308251 0.000034921 -0.000138234 4 6 0.000477220 -0.000011725 -0.001164482 5 6 0.000477230 0.000011643 -0.001164518 6 6 0.000308261 -0.000034931 -0.000138284 7 6 0.000168841 0.000115387 0.001251769 8 6 0.000168839 -0.000115295 0.001251752 9 1 0.000025344 0.000002976 -0.000012842 10 1 0.000040529 0.000003973 -0.000169989 11 1 0.000040529 -0.000003986 -0.000169994 12 1 0.000025345 -0.000002977 -0.000012850 13 1 0.000023618 -0.000043661 0.000160373 14 1 0.000023617 0.000043670 0.000160367 15 16 -0.000716484 0.000000005 0.000189339 16 8 -0.002587579 -0.000000023 -0.000036328 17 8 0.000839441 -0.000000047 -0.001830382 18 1 0.000028010 -0.000079787 0.000141127 19 1 0.000028010 0.000079800 0.000141126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587579 RMS 0.000582354 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 = 0.006100393 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 12.69671 # 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 0.710585 0.711542 -0.307027 2 6 0 0.710576 -0.711572 -0.306979 3 6 0 1.898547 -1.411778 -0.126879 4 6 0 3.089840 -0.697440 0.076228 5 6 0 3.089848 0.697408 0.076183 6 6 0 1.898563 1.411746 -0.126972 7 6 0 -0.646462 1.327383 -0.399232 8 6 0 -0.646478 -1.327403 -0.399140 9 1 0 1.905171 -2.499998 -0.123487 10 1 0 4.018818 -1.241853 0.242342 11 1 0 4.018832 1.241820 0.242262 12 1 0 1.905200 2.499966 -0.123652 13 1 0 -0.738540 2.239467 0.221122 14 1 0 -0.738566 -2.239442 0.221278 15 16 0 -1.708002 0.000015 0.144532 16 8 0 -1.766282 0.000066 1.588510 17 8 0 -2.943415 -0.000004 -0.604872 18 1 0 -0.879505 -1.672074 -1.425569 19 1 0 -0.879483 1.671985 -1.425685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423114 0.000000 3 C 2.439712 1.390683 0.000000 4 C 2.791589 2.409968 1.403820 0.000000 5 C 2.409968 2.791589 2.430863 1.394848 0.000000 6 C 1.390683 2.439712 2.823524 2.430863 1.403820 7 C 1.493097 2.451000 3.748900 4.276205 3.818757 8 C 2.451000 1.493097 2.560937 3.818757 4.276205 9 H 3.431430 2.158516 1.088245 2.166228 3.415660 10 H 3.880974 3.395204 2.158876 1.089485 2.156693 11 H 3.395204 3.880974 3.416644 2.156693 1.089485 12 H 2.158516 3.431430 3.911751 3.415660 2.166228 13 H 2.171050 3.329783 4.517402 4.827309 4.129832 14 H 3.329782 2.171050 2.785786 4.129831 4.827307 15 S 2.561198 2.561198 3.882527 4.848752 4.848752 16 O 3.199082 3.199083 4.285654 5.133754 5.133753 17 O 3.734531 3.734531 5.066180 6.111504 6.111504 18 H 3.075897 2.168448 3.077648 4.354424 4.860603 19 H 2.168448 3.075896 4.349017 4.860602 4.354424 6 7 8 9 10 6 C 0.000000 7 C 2.560937 0.000000 8 C 3.748900 2.654786 0.000000 9 H 3.911751 4.608222 2.821680 0.000000 10 H 3.416644 5.364459 4.709968 2.486818 0.000000 11 H 2.158876 4.709969 5.364459 4.313066 2.483673 12 H 1.088245 2.821680 4.608222 4.999964 4.313066 13 H 2.785786 1.106894 3.621569 5.437875 5.895124 14 H 4.517400 3.621569 1.106894 2.678824 4.860898 15 S 3.882526 1.784503 1.784503 4.401922 5.860739 16 O 4.285651 2.639485 2.639486 4.760338 6.068106 17 O 5.066180 2.660871 2.660871 5.476357 7.122685 18 H 4.349019 3.178745 1.107545 3.183597 5.192357 19 H 3.077649 1.107545 3.178744 5.182225 5.938528 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 4.860898 2.678822 0.000000 14 H 5.895122 5.437873 4.478909 0.000000 15 S 5.860738 4.401920 2.441488 2.441489 0.000000 16 O 6.068103 4.760334 2.817963 2.817964 1.445153 17 O 7.122685 5.476357 3.249457 3.249457 1.444940 18 H 5.938530 5.182228 4.246365 1.747534 2.438751 19 H 5.192358 3.183599 1.747534 4.246364 2.438751 16 17 18 19 16 O 0.000000 17 O 2.489290 0.000000 18 H 3.559086 2.780124 0.000000 19 H 3.559086 2.780125 3.344059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946276 0.7020113 0.6253863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4508817514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000285 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967398277360E-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=1.22D-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 0.000154583 0.000000756 0.000739954 2 6 0.000154580 -0.000000702 0.000739964 3 6 0.000290632 0.000034140 -0.000136065 4 6 0.000444478 -0.000011657 -0.001122009 5 6 0.000444485 0.000011578 -0.001122041 6 6 0.000290641 -0.000034150 -0.000136108 7 6 0.000162127 0.000111006 0.001215468 8 6 0.000162124 -0.000110918 0.001215453 9 1 0.000023860 0.000002913 -0.000012621 10 1 0.000036842 0.000003939 -0.000163516 11 1 0.000036843 -0.000003951 -0.000163521 12 1 0.000023861 -0.000002915 -0.000012627 13 1 0.000023004 -0.000043993 0.000155337 14 1 0.000023004 0.000044002 0.000155331 15 16 -0.000675381 0.000000005 0.000184243 16 8 -0.002491588 -0.000000018 -0.000059240 17 8 0.000842449 -0.000000047 -0.001755330 18 1 0.000026728 -0.000077176 0.000138664 19 1 0.000026728 0.000077188 0.000138662 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491588 RMS 0.000561194 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 = 0.006388239 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 12.94097 # 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 0.711823 0.711456 -0.300339 2 6 0 0.711814 -0.711486 -0.300291 3 6 0 1.901104 -1.411648 -0.128139 4 6 0 3.093911 -0.697455 0.066063 5 6 0 3.093919 0.697422 0.066018 6 6 0 1.901121 1.411616 -0.128232 7 6 0 -0.644915 1.328338 -0.388152 8 6 0 -0.644931 -1.328357 -0.388060 9 1 0 1.907699 -2.499877 -0.124871 10 1 0 4.024137 -1.241888 0.224946 11 1 0 4.024152 1.241854 0.224865 12 1 0 1.907729 2.499845 -0.125036 13 1 0 -0.736110 2.236083 0.238886 14 1 0 -0.736136 -2.236057 0.239041 15 16 0 -1.710148 0.000015 0.145105 16 8 0 -1.783251 0.000066 1.588416 17 8 0 -2.937899 -0.000004 -0.617006 18 1 0 -0.876934 -1.681037 -1.412127 19 1 0 -0.876913 1.680950 -1.412244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422942 0.000000 3 C 2.439593 1.390782 0.000000 4 C 2.791707 2.410145 1.403771 0.000000 5 C 2.410145 2.791707 2.430778 1.394878 0.000000 6 C 1.390782 2.439593 2.823264 2.430778 1.403771 7 C 1.492980 2.451390 3.749312 4.276560 3.818796 8 C 2.451390 1.492980 2.560623 3.818795 4.276560 9 H 3.431264 2.158531 1.088254 2.166166 3.415593 10 H 3.881096 3.395392 2.158879 1.089483 2.156731 11 H 3.395392 3.881096 3.416580 2.156731 1.089483 12 H 2.158531 3.431264 3.911500 3.415593 2.166166 13 H 2.170659 3.327966 4.516143 4.827481 4.131160 14 H 3.327965 2.170659 2.787384 4.131159 4.827480 15 S 2.563301 2.563301 3.886978 4.855069 4.855069 16 O 3.209185 3.209186 4.302787 5.156627 5.156626 17 O 3.731879 3.731879 5.064354 6.110298 6.110298 18 H 3.079651 2.168025 3.072246 4.349723 4.858977 19 H 2.168024 3.079649 4.350916 4.858976 4.349723 6 7 8 9 10 6 C 0.000000 7 C 2.560623 0.000000 8 C 3.749312 2.656695 0.000000 9 H 3.911500 4.608729 2.820930 0.000000 10 H 3.416580 5.364886 4.709931 2.486809 0.000000 11 H 2.158879 4.709931 5.364885 4.313031 2.483742 12 H 1.088254 2.820930 4.608729 4.999722 4.313031 13 H 2.787384 1.107021 3.620305 5.436117 5.895459 14 H 4.516142 3.620305 1.107021 2.681772 4.863001 15 S 3.886978 1.784244 1.784244 4.405811 5.867771 16 O 4.302784 2.639496 2.639496 4.775791 6.093214 17 O 5.064354 2.659820 2.659820 5.474612 7.121875 18 H 4.350917 3.187271 1.107665 3.175171 5.185881 19 H 3.072246 1.107665 3.187271 5.185625 5.936638 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 4.863001 2.681771 0.000000 14 H 5.895457 5.436115 4.472141 0.000000 15 S 5.867770 4.405810 2.440808 2.440808 0.000000 16 O 6.093212 4.775787 2.813807 2.813807 1.445161 17 O 7.121875 5.474613 3.252770 3.252769 1.445055 18 H 5.936639 5.185627 4.253177 1.747635 2.438269 19 H 5.185882 3.175173 1.747635 4.253176 2.438270 16 17 18 19 16 O 0.000000 17 O 2.489397 0.000000 18 H 3.556794 2.775908 0.000000 19 H 3.556794 2.775909 3.361987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966211 0.7006217 0.6240374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3723441303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.970244137906E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148713 0.000001220 0.000709694 2 6 0.000148710 -0.000001169 0.000709701 3 6 0.000273598 0.000033369 -0.000133698 4 6 0.000413193 -0.000011579 -0.001080318 5 6 0.000413199 0.000011503 -0.001080343 6 6 0.000273605 -0.000033379 -0.000133737 7 6 0.000155508 0.000106623 0.001179235 8 6 0.000155505 -0.000106537 0.001179223 9 1 0.000022428 0.000002852 -0.000012379 10 1 0.000033336 0.000003905 -0.000157181 11 1 0.000033337 -0.000003917 -0.000157186 12 1 0.000022429 -0.000002853 -0.000012384 13 1 0.000022382 -0.000044284 0.000150270 14 1 0.000022382 0.000044292 0.000150264 15 16 -0.000635960 0.000000006 0.000179014 16 8 -0.002396995 -0.000000016 -0.000080819 17 8 0.000843632 -0.000000047 -0.001681674 18 1 0.000025500 -0.000074530 0.000136161 19 1 0.000025500 0.000074541 0.000136159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396995 RMS 0.000540442 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 = 0.006695551 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.18524 # 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 0.713053 0.711372 -0.293683 2 6 0 0.713045 -0.711400 -0.293635 3 6 0 1.903599 -1.411520 -0.129423 4 6 0 3.097843 -0.697471 0.055908 5 6 0 3.097851 0.697437 0.055862 6 6 0 1.903616 1.411488 -0.129517 7 6 0 -0.643371 1.329286 -0.376999 8 6 0 -0.643387 -1.329304 -0.376907 9 1 0 1.910163 -2.499758 -0.126279 10 1 0 4.029257 -1.241922 0.207592 11 1 0 4.029272 1.241887 0.207511 12 1 0 1.910193 2.499726 -0.126445 13 1 0 -0.733662 2.232579 0.256784 14 1 0 -0.733689 -2.232552 0.256939 15 16 0 -1.712236 0.000015 0.145682 16 8 0 -1.800193 0.000066 1.588175 17 8 0 -2.932173 -0.000004 -0.629082 18 1 0 -0.874411 -1.690068 -1.398505 19 1 0 -0.874390 1.689982 -1.398622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422772 0.000000 3 C 2.439477 1.390882 0.000000 4 C 2.791822 2.410319 1.403720 0.000000 5 C 2.410319 2.791822 2.430693 1.394909 0.000000 6 C 1.390882 2.439477 2.823008 2.430693 1.403720 7 C 1.492865 2.451777 3.749715 4.276895 3.818814 8 C 2.451777 1.492865 2.560302 3.818814 4.276895 9 H 3.431100 2.158546 1.088262 2.166105 3.415528 10 H 3.881216 3.395577 2.158880 1.089480 2.156770 11 H 3.395577 3.881216 3.416515 2.156770 1.089480 12 H 2.158546 3.431100 3.911252 3.415528 2.166105 13 H 2.170271 3.326100 4.514838 4.827627 4.132496 14 H 3.326099 2.170270 2.789025 4.132496 4.827626 15 S 2.565365 2.565365 3.891321 4.861214 4.861214 16 O 3.219279 3.219279 4.319814 5.179301 5.179300 17 O 3.729105 3.729105 5.062285 6.108745 6.108745 18 H 3.083438 2.167613 3.066839 4.345039 4.857389 19 H 2.167613 3.083437 4.352861 4.857388 4.345039 6 7 8 9 10 6 C 0.000000 7 C 2.560302 0.000000 8 C 3.749715 2.658589 0.000000 9 H 3.911252 4.609226 2.820176 0.000000 10 H 3.416515 5.365287 4.709870 2.486801 0.000000 11 H 2.158880 4.709870 5.365287 4.312997 2.483810 12 H 1.088262 2.820176 4.609226 4.999483 4.312997 13 H 2.789024 1.107146 3.618940 5.434295 5.895760 14 H 4.514837 3.618940 1.107146 2.684811 4.865124 15 S 3.891320 1.783992 1.783992 4.409604 5.874605 16 O 4.319812 2.639502 2.639502 4.791160 6.118091 17 O 5.062285 2.658792 2.658792 5.472641 7.120667 18 H 4.352863 3.195834 1.107785 3.166703 5.179415 19 H 3.066839 1.107785 3.195833 5.189076 5.934790 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 4.865125 2.684810 0.000000 14 H 5.895758 5.434294 4.465132 0.000000 15 S 5.874604 4.409603 2.440142 2.440142 0.000000 16 O 6.118089 4.791157 2.809663 2.809663 1.445172 17 O 7.120667 5.472641 3.256169 3.256169 1.445166 18 H 5.934792 5.189078 4.259925 1.747737 2.437796 19 H 5.179415 3.166705 1.747738 4.259924 2.437796 16 17 18 19 16 O 0.000000 17 O 2.489500 0.000000 18 H 3.554418 2.771771 0.000000 19 H 3.554418 2.771772 3.380050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985347 0.6992713 0.6227269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2959063482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.972985859354E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000142902 0.000001708 0.000680216 2 6 0.000142900 -0.000001659 0.000680223 3 6 0.000257124 0.000032606 -0.000131162 4 6 0.000383341 -0.000011466 -0.001039401 5 6 0.000383347 0.000011393 -0.001039426 6 6 0.000257129 -0.000032617 -0.000131193 7 6 0.000148991 0.000102246 0.001143101 8 6 0.000148988 -0.000102165 0.001143091 9 1 0.000021044 0.000002792 -0.000012118 10 1 0.000030011 0.000003871 -0.000150983 11 1 0.000030011 -0.000003882 -0.000150986 12 1 0.000021045 -0.000002793 -0.000012123 13 1 0.000021754 -0.000044532 0.000145174 14 1 0.000021754 0.000044541 0.000145169 15 16 -0.000598216 0.000000007 0.000173669 16 8 -0.002303852 -0.000000013 -0.000101060 17 8 0.000843072 -0.000000047 -0.001609430 18 1 0.000024327 -0.000071852 0.000133620 19 1 0.000024327 0.000071863 0.000133618 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303852 RMS 0.000520096 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 = 0.007023603 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.42950 # 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 0.714276 0.711287 -0.287058 2 6 0 0.714268 -0.711316 -0.287010 3 6 0 1.906031 -1.411394 -0.130730 4 6 0 3.101637 -0.697488 0.045762 5 6 0 3.101645 0.697453 0.045716 6 6 0 1.906048 1.411362 -0.130824 7 6 0 -0.641831 1.330225 -0.365773 8 6 0 -0.641847 -1.330243 -0.365682 9 1 0 1.912562 -2.499640 -0.127709 10 1 0 4.034178 -1.241956 0.190279 11 1 0 4.034192 1.241920 0.190198 12 1 0 1.912592 2.499608 -0.127876 13 1 0 -0.731198 2.228953 0.274812 14 1 0 -0.731224 -2.228925 0.274966 15 16 0 -1.714265 0.000015 0.146261 16 8 0 -1.817105 0.000066 1.587784 17 8 0 -2.926239 -0.000005 -0.641098 18 1 0 -0.871934 -1.699163 -1.384703 19 1 0 -0.871913 1.699078 -1.384820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422603 0.000000 3 C 2.439363 1.390982 0.000000 4 C 2.791936 2.410490 1.403668 0.000000 5 C 2.410490 2.791936 2.430609 1.394940 0.000000 6 C 1.390982 2.439363 2.822755 2.430609 1.403668 7 C 1.492751 2.452162 3.750109 4.277211 3.818814 8 C 2.452162 1.492751 2.559975 3.818814 4.277211 9 H 3.430938 2.158562 1.088270 2.166044 3.415465 10 H 3.881334 3.395760 2.158880 1.089478 2.156808 11 H 3.395760 3.881334 3.416451 2.156808 1.089478 12 H 2.158562 3.430938 3.911009 3.415465 2.166044 13 H 2.169885 3.324184 4.513487 4.827747 4.133844 14 H 3.324183 2.169885 2.790710 4.133843 4.827746 15 S 2.567389 2.567389 3.895554 4.867188 4.867188 16 O 3.229359 3.229360 4.336733 5.201772 5.201772 17 O 3.726209 3.726209 5.059973 6.106845 6.106845 18 H 3.087257 2.167212 3.061430 4.340375 4.855842 19 H 2.167212 3.087257 4.354853 4.855841 4.340375 6 7 8 9 10 6 C 0.000000 7 C 2.559975 0.000000 8 C 3.750109 2.660468 0.000000 9 H 3.911009 4.609714 2.819419 0.000000 10 H 3.416451 5.365665 4.709787 2.486793 0.000000 11 H 2.158880 4.709787 5.365665 4.312963 2.483875 12 H 1.088270 2.819419 4.609714 4.999249 4.312963 13 H 2.790710 1.107270 3.617470 5.432410 5.896029 14 H 4.513486 3.617470 1.107270 2.687943 4.867272 15 S 3.895554 1.783747 1.783747 4.413299 5.881243 16 O 4.336731 2.639503 2.639504 4.806440 6.142731 17 O 5.059974 2.657788 2.657788 5.470443 7.119061 18 H 4.354855 3.204428 1.107902 3.158198 5.172962 19 H 3.061430 1.107902 3.204427 5.192577 5.932987 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 4.867272 2.687942 0.000000 14 H 5.896027 5.432409 4.457878 0.000000 15 S 5.881242 4.413298 2.439490 2.439490 0.000000 16 O 6.142729 4.806437 2.805535 2.805535 1.445186 17 O 7.119061 5.470443 3.259655 3.259655 1.445274 18 H 5.932989 5.192579 4.266602 1.747841 2.437330 19 H 5.172963 3.158200 1.747841 4.266601 2.437330 16 17 18 19 16 O 0.000000 17 O 2.489597 0.000000 18 H 3.551958 2.767716 0.000000 19 H 3.551957 2.767717 3.398240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003700 0.6979600 0.6214547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2215707505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.975625372093E-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=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137136 0.000002177 0.000651511 2 6 0.000137134 -0.000002131 0.000651516 3 6 0.000241263 0.000031860 -0.000128463 4 6 0.000354857 -0.000011373 -0.000999262 5 6 0.000354862 0.000011302 -0.000999281 6 6 0.000241268 -0.000031870 -0.000128490 7 6 0.000142575 0.000097883 0.001107086 8 6 0.000142573 -0.000097804 0.001107080 9 1 0.000019715 0.000002733 -0.000011844 10 1 0.000026848 0.000003839 -0.000144921 11 1 0.000026848 -0.000003849 -0.000144924 12 1 0.000019716 -0.000002734 -0.000011848 13 1 0.000021120 -0.000044736 0.000140061 14 1 0.000021120 0.000044745 0.000140055 15 16 -0.000562038 0.000000006 0.000168255 16 8 -0.002212205 -0.000000011 -0.000119975 17 8 0.000840798 -0.000000047 -0.001538643 18 1 0.000023204 -0.000069147 0.000131043 19 1 0.000023204 0.000069157 0.000131041 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212205 RMS 0.000500153 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 = 0.007374536 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.67377 # 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 0.715491 0.711204 -0.280464 2 6 0 0.715482 -0.711232 -0.280416 3 6 0 1.908399 -1.411270 -0.132059 4 6 0 3.105294 -0.697504 0.035627 5 6 0 3.105302 0.697469 0.035580 6 6 0 1.908416 1.411237 -0.132153 7 6 0 -0.640295 1.331156 -0.354477 8 6 0 -0.640311 -1.331172 -0.354386 9 1 0 1.914895 -2.499525 -0.129161 10 1 0 4.038900 -1.241988 0.173008 11 1 0 4.038915 1.241951 0.172926 12 1 0 1.914924 2.499493 -0.129328 13 1 0 -0.728717 2.225202 0.292966 14 1 0 -0.728743 -2.225173 0.293119 15 16 0 -1.716234 0.000015 0.146844 16 8 0 -1.833983 0.000066 1.587242 17 8 0 -2.920097 -0.000005 -0.653052 18 1 0 -0.869504 -1.708317 -1.370719 19 1 0 -0.869483 1.708233 -1.370837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422437 0.000000 3 C 2.439252 1.391083 0.000000 4 C 2.792048 2.410658 1.403616 0.000000 5 C 2.410658 2.792048 2.430527 1.394973 0.000000 6 C 1.391083 2.439252 2.822507 2.430527 1.403616 7 C 1.492640 2.452543 3.750494 4.277509 3.818796 8 C 2.452543 1.492640 2.559642 3.818796 4.277508 9 H 3.430779 2.158578 1.088278 2.165983 3.415403 10 H 3.881449 3.395939 2.158879 1.089476 2.156846 11 H 3.395939 3.881449 3.416386 2.156846 1.089476 12 H 2.158578 3.430779 3.910769 3.415403 2.165983 13 H 2.169504 3.322217 4.512090 4.827843 4.135204 14 H 3.322216 2.169504 2.792442 4.135204 4.827843 15 S 2.569371 2.569371 3.899677 4.872991 4.872990 16 O 3.239422 3.239423 4.353537 5.224038 5.224037 17 O 3.723189 3.723189 5.057418 6.104598 6.104598 18 H 3.091108 2.166823 3.056020 4.335732 4.854335 19 H 2.166823 3.091107 4.356890 4.854334 4.335731 6 7 8 9 10 6 C 0.000000 7 C 2.559642 0.000000 8 C 3.750494 2.662328 0.000000 9 H 3.910769 4.610193 2.818661 0.000000 10 H 3.416386 5.366021 4.709684 2.486786 0.000000 11 H 2.158879 4.709684 5.366021 4.312930 2.483939 12 H 1.088279 2.818661 4.610193 4.999018 4.312930 13 H 2.792442 1.107393 3.615893 5.430462 5.896267 14 H 4.512089 3.615892 1.107393 2.691173 4.869446 15 S 3.899676 1.783508 1.783508 4.416897 5.887685 16 O 4.353535 2.639501 2.639501 4.821626 6.167132 17 O 5.057418 2.656809 2.656808 5.468016 7.117060 18 H 4.356891 3.213048 1.108017 3.149659 5.166526 19 H 3.056021 1.108017 3.213048 5.196127 5.931230 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 4.869446 2.691172 0.000000 14 H 5.896266 5.430461 4.450375 0.000000 15 S 5.887684 4.416896 2.438852 2.438852 0.000000 16 O 6.167130 4.821624 2.801427 2.801428 1.445203 17 O 7.117060 5.468017 3.263226 3.263226 1.445378 18 H 5.931231 5.196129 4.273201 1.747945 2.436873 19 H 5.166526 3.149660 1.747945 4.273200 2.436873 16 17 18 19 16 O 0.000000 17 O 2.489691 0.000000 18 H 3.549412 2.763749 0.000000 19 H 3.549412 2.763749 3.416550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021287 0.6966876 0.6202205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1493402591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.978164596058E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000131439 0.000002644 0.000623561 2 6 0.000131438 -0.000002601 0.000623567 3 6 0.000225984 0.000031129 -0.000125621 4 6 0.000327720 -0.000011275 -0.000959894 5 6 0.000327723 0.000011207 -0.000959910 6 6 0.000225987 -0.000031138 -0.000125642 7 6 0.000136270 0.000093545 0.001071219 8 6 0.000136268 -0.000093470 0.001071213 9 1 0.000018436 0.000002674 -0.000011557 10 1 0.000023849 0.000003807 -0.000138993 11 1 0.000023849 -0.000003817 -0.000138995 12 1 0.000018437 -0.000002675 -0.000011560 13 1 0.000020482 -0.000044896 0.000134931 14 1 0.000020482 0.000044904 0.000134926 15 16 -0.000527424 0.000000007 0.000162785 16 8 -0.002122091 -0.000000008 -0.000137566 17 8 0.000836889 -0.000000046 -0.001469322 18 1 0.000022130 -0.000066417 0.000128431 19 1 0.000022130 0.000066427 0.000128428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122091 RMS 0.000480613 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 = 0.007749764 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.91803 # 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 0.716695 0.711122 -0.273899 2 6 0 0.716687 -0.711150 -0.273851 3 6 0 1.910701 -1.411148 -0.133409 4 6 0 3.108813 -0.697521 0.025502 5 6 0 3.108821 0.697485 0.025456 6 6 0 1.910718 1.411116 -0.133504 7 6 0 -0.638765 1.332076 -0.343112 8 6 0 -0.638781 -1.332092 -0.343021 9 1 0 1.917160 -2.499412 -0.130635 10 1 0 4.043426 -1.242020 0.155779 11 1 0 4.043441 1.241981 0.155697 12 1 0 1.917190 2.499380 -0.130802 13 1 0 -0.726220 2.221325 0.311240 14 1 0 -0.726247 -2.221294 0.311393 15 16 0 -1.718145 0.000015 0.147428 16 8 0 -1.850824 0.000066 1.586547 17 8 0 -2.913748 -0.000005 -0.664940 18 1 0 -0.867119 -1.717526 -1.356556 19 1 0 -0.867098 1.717443 -1.356674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422272 0.000000 3 C 2.439143 1.391184 0.000000 4 C 2.792158 2.410823 1.403562 0.000000 5 C 2.410823 2.792158 2.430445 1.395007 0.000000 6 C 1.391184 2.439143 2.822264 2.430445 1.403562 7 C 1.492530 2.452920 3.750870 4.277789 3.818763 8 C 2.452920 1.492530 2.559306 3.818763 4.277789 9 H 3.430622 2.158594 1.088286 2.165923 3.415343 10 H 3.881562 3.396116 2.158877 1.089474 2.156884 11 H 3.396116 3.881562 3.416322 2.156884 1.089474 12 H 2.158594 3.430622 3.910534 3.415343 2.165923 13 H 2.169126 3.320199 4.510646 4.827918 4.136581 14 H 3.320198 2.169126 2.794223 4.136581 4.827917 15 S 2.571310 2.571311 3.903688 4.878621 4.878621 16 O 3.249464 3.249465 4.370223 5.246093 5.246092 17 O 3.720045 3.720045 5.054617 6.102006 6.102006 18 H 3.094987 2.166445 3.050613 4.331112 4.852869 19 H 2.166445 3.094987 4.358971 4.852868 4.331112 6 7 8 9 10 6 C 0.000000 7 C 2.559306 0.000000 8 C 3.750870 2.664167 0.000000 9 H 3.910534 4.610661 2.817903 0.000000 10 H 3.416322 5.366356 4.709562 2.486780 0.000000 11 H 2.158877 4.709563 5.366356 4.312897 2.484001 12 H 1.088286 2.817903 4.610661 4.998791 4.312897 13 H 2.794223 1.107515 3.614204 5.428450 5.896478 14 H 4.510645 3.614204 1.107515 2.694502 4.871651 15 S 3.903687 1.783277 1.783277 4.420396 5.893931 16 O 4.370222 2.639493 2.639493 4.836715 6.191289 17 O 5.054618 2.655854 2.655854 5.465362 7.114665 18 H 4.358972 3.221690 1.108130 3.141089 5.160108 19 H 3.050614 1.108130 3.221690 5.199724 5.929518 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.871651 2.694501 0.000000 14 H 5.896477 5.428449 4.442619 0.000000 15 S 5.893931 4.420395 2.438230 2.438230 0.000000 16 O 6.191288 4.836713 2.797344 2.797344 1.445223 17 O 7.114665 5.465363 3.266881 3.266881 1.445478 18 H 5.929519 5.199725 4.279713 1.748051 2.436424 19 H 5.160109 3.141090 1.748051 4.279713 2.436424 16 17 18 19 16 O 0.000000 17 O 2.489780 0.000000 18 H 3.546781 2.759873 0.000000 19 H 3.546781 2.759874 3.434970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038126 0.6954541 0.6190242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0792170893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.980605438422E-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=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000125821 0.000003117 0.000596354 2 6 0.000125819 -0.000003075 0.000596358 3 6 0.000211279 0.000030411 -0.000122650 4 6 0.000301895 -0.000011166 -0.000921297 5 6 0.000301898 0.000011101 -0.000921312 6 6 0.000211281 -0.000030420 -0.000122667 7 6 0.000130077 0.000089239 0.001035518 8 6 0.000130075 -0.000089166 0.001035513 9 1 0.000017208 0.000002617 -0.000011258 10 1 0.000021010 0.000003776 -0.000133196 11 1 0.000021010 -0.000003785 -0.000133198 12 1 0.000017208 -0.000002618 -0.000011260 13 1 0.000019841 -0.000045008 0.000129791 14 1 0.000019841 0.000045016 0.000129786 15 16 -0.000494341 0.000000006 0.000157274 16 8 -0.002033539 -0.000000006 -0.000153845 17 8 0.000831408 -0.000000045 -0.001401481 18 1 0.000021104 -0.000063668 0.000125785 19 1 0.000021104 0.000063677 0.000125783 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033539 RMS 0.000461472 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 = 0.008151202 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.16230 # 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 0.717890 0.711041 -0.267365 2 6 0 0.717881 -0.711068 -0.267317 3 6 0 1.912938 -1.411029 -0.134781 4 6 0 3.112195 -0.697539 0.015389 5 6 0 3.112204 0.697502 0.015343 6 6 0 1.912955 1.410996 -0.134876 7 6 0 -0.637239 1.332984 -0.331679 8 6 0 -0.637255 -1.332999 -0.331588 9 1 0 1.919359 -2.499301 -0.132128 10 1 0 4.047757 -1.242050 0.138592 11 1 0 4.047772 1.242011 0.138509 12 1 0 1.919389 2.499268 -0.132296 13 1 0 -0.723710 2.217319 0.329631 14 1 0 -0.723736 -2.217287 0.329783 15 16 0 -1.719997 0.000016 0.148014 16 8 0 -1.867625 0.000066 1.585699 17 8 0 -2.907192 -0.000006 -0.676761 18 1 0 -0.864779 -1.726787 -1.342212 19 1 0 -0.864758 1.726705 -1.342331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422109 0.000000 3 C 2.439036 1.391284 0.000000 4 C 2.792265 2.410984 1.403509 0.000000 5 C 2.410984 2.792265 2.430365 1.395040 0.000000 6 C 1.391284 2.439036 2.822025 2.430365 1.403509 7 C 1.492422 2.453293 3.751237 4.278053 3.818715 8 C 2.453293 1.492422 2.558966 3.818715 4.278053 9 H 3.430468 2.158611 1.088294 2.165864 3.415285 10 H 3.881673 3.396289 2.158874 1.089472 2.156922 11 H 3.396289 3.881673 3.416258 2.156922 1.089472 12 H 2.158611 3.430468 3.910303 3.415285 2.165864 13 H 2.168752 3.318129 4.509157 4.827972 4.137977 14 H 3.318129 2.168752 2.796055 4.137977 4.827971 15 S 2.573206 2.573206 3.907587 4.884081 4.884081 16 O 3.259481 3.259482 4.386787 5.267934 5.267934 17 O 3.716774 3.716774 5.051572 6.099069 6.099069 18 H 3.098894 2.166079 3.045210 4.326518 4.851445 19 H 2.166079 3.098893 4.361094 4.851445 4.326518 6 7 8 9 10 6 C 0.000000 7 C 2.558966 0.000000 8 C 3.751237 2.665984 0.000000 9 H 3.910303 4.611119 2.817147 0.000000 10 H 3.416258 5.366670 4.709425 2.486775 0.000000 11 H 2.158874 4.709425 5.366670 4.312864 2.484061 12 H 1.088294 2.817147 4.611119 4.998569 4.312864 13 H 2.796055 1.107635 3.612401 5.426374 5.896663 14 H 4.509156 3.612401 1.107635 2.697933 4.873889 15 S 3.907586 1.783052 1.783052 4.423796 5.899983 16 O 4.386785 2.639481 2.639481 4.851702 6.215201 17 O 5.051572 2.654925 2.654925 5.462480 7.111877 18 H 4.361095 3.230349 1.108241 3.132492 5.153713 19 H 3.045211 1.108241 3.230348 5.203366 5.927853 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 4.873889 2.697933 0.000000 14 H 5.896662 5.426373 4.434606 0.000000 15 S 5.899983 4.423795 2.437623 2.437623 0.000000 16 O 6.215200 4.851700 2.793288 2.793289 1.445245 17 O 7.111877 5.462481 3.270619 3.270619 1.445575 18 H 5.927854 5.203367 4.286132 1.748156 2.435984 19 H 5.153714 3.132492 1.748156 4.286132 2.435984 16 17 18 19 16 O 0.000000 17 O 2.489865 0.000000 18 H 3.544063 2.756093 0.000000 19 H 3.544063 2.756093 3.453492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054233 0.6942593 0.6178656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0112031901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.982949790549E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 0.000120286 0.000003583 0.000569878 2 6 0.000120285 -0.000003543 0.000569881 3 6 0.000197148 0.000029707 -0.000119560 4 6 0.000277346 -0.000011056 -0.000883468 5 6 0.000277349 0.000010993 -0.000883480 6 6 0.000197150 -0.000029717 -0.000119575 7 6 0.000124000 0.000084974 0.001000003 8 6 0.000123998 -0.000084905 0.001000000 9 1 0.000016029 0.000002561 -0.000010949 10 1 0.000018324 0.000003745 -0.000127530 11 1 0.000018324 -0.000003754 -0.000127532 12 1 0.000016030 -0.000002562 -0.000010951 13 1 0.000019197 -0.000045073 0.000124646 14 1 0.000019197 0.000045081 0.000124641 15 16 -0.000462750 0.000000006 0.000151741 16 8 -0.001946576 -0.000000005 -0.000168825 17 8 0.000824412 -0.000000044 -0.001335131 18 1 0.000020125 -0.000060902 0.000123107 19 1 0.000020125 0.000060911 0.000123104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946576 RMS 0.000442726 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 = 0.008578234 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.40656 # 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 0.719073 0.710961 -0.260860 2 6 0 0.719065 -0.710988 -0.260812 3 6 0 1.915109 -1.410912 -0.136172 4 6 0 3.115440 -0.697556 0.005288 5 6 0 3.115449 0.697519 0.005241 6 6 0 1.915126 1.410879 -0.136267 7 6 0 -0.635720 1.333880 -0.320180 8 6 0 -0.635736 -1.333894 -0.320088 9 1 0 1.921489 -2.499192 -0.133641 10 1 0 4.051894 -1.242080 0.121447 11 1 0 4.051909 1.242039 0.121364 12 1 0 1.921519 2.499159 -0.133809 13 1 0 -0.721186 2.213182 0.348132 14 1 0 -0.721212 -2.213149 0.348284 15 16 0 -1.721789 0.000016 0.148601 16 8 0 -1.884382 0.000066 1.584696 17 8 0 -2.900430 -0.000006 -0.688513 18 1 0 -0.862483 -1.736095 -1.327688 19 1 0 -0.862462 1.736014 -1.327808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421949 0.000000 3 C 2.438933 1.391384 0.000000 4 C 2.792370 2.411142 1.403454 0.000000 5 C 2.411142 2.792370 2.430287 1.395075 0.000000 6 C 1.391384 2.438933 2.821791 2.430287 1.403454 7 C 1.492317 2.453660 3.751595 4.278301 3.818654 8 C 2.453660 1.492317 2.558625 3.818654 4.278301 9 H 3.430317 2.158627 1.088302 2.165805 3.415229 10 H 3.881781 3.396459 2.158871 1.089469 2.156960 11 H 3.396459 3.881781 3.416195 2.156960 1.089469 12 H 2.158627 3.430317 3.910077 3.415229 2.165805 13 H 2.168383 3.316007 4.507622 4.828006 4.139393 14 H 3.316007 2.168383 2.797941 4.139393 4.828005 15 S 2.575055 2.575055 3.911373 4.889369 4.889369 16 O 3.269469 3.269469 4.403223 5.289559 5.289558 17 O 3.713377 3.713377 5.048282 6.095788 6.095788 18 H 3.102826 2.165725 3.039814 4.321952 4.850064 19 H 2.165725 3.102826 4.363260 4.850063 4.321952 6 7 8 9 10 6 C 0.000000 7 C 2.558625 0.000000 8 C 3.751595 2.667775 0.000000 9 H 3.910077 4.611567 2.816395 0.000000 10 H 3.416195 5.366966 4.709273 2.486770 0.000000 11 H 2.158871 4.709273 5.366966 4.312832 2.484119 12 H 1.088302 2.816395 4.611567 4.998351 4.312832 13 H 2.797940 1.107753 3.610481 5.424233 5.896822 14 H 4.507621 3.610481 1.107753 2.701470 4.876164 15 S 3.911372 1.782834 1.782834 4.427095 5.905840 16 O 4.403222 2.639464 2.639464 4.866583 6.238862 17 O 5.048282 2.654023 2.654023 5.459370 7.108698 18 H 4.363261 3.239019 1.108349 3.123871 5.147343 19 H 3.039815 1.108349 3.239019 5.207052 5.926236 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.876164 2.701470 0.000000 14 H 5.896822 5.424232 4.426332 0.000000 15 S 5.905840 4.427095 2.437032 2.437032 0.000000 16 O 6.238861 4.866581 2.789265 2.789265 1.445270 17 O 7.108698 5.459370 3.274438 3.274437 1.445667 18 H 5.926237 5.207053 4.292451 1.748262 2.435553 19 H 5.147344 3.123872 1.748262 4.292450 2.435553 16 17 18 19 16 O 0.000000 17 O 2.489946 0.000000 18 H 3.541259 2.752413 0.000000 19 H 3.541259 2.752414 3.472110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069627 0.6931032 0.6167445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9453027461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.985199525324E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-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 0.000114842 0.000004036 0.000544125 2 6 0.000114841 -0.000003998 0.000544128 3 6 0.000183582 0.000029021 -0.000116367 4 6 0.000254039 -0.000010936 -0.000846408 5 6 0.000254041 0.000010876 -0.000846418 6 6 0.000183583 -0.000029030 -0.000116379 7 6 0.000118063 0.000080804 0.000964691 8 6 0.000118062 -0.000080738 0.000964690 9 1 0.000014903 0.000002503 -0.000010630 10 1 0.000015788 0.000003715 -0.000121992 11 1 0.000015788 -0.000003723 -0.000121993 12 1 0.000014904 -0.000002504 -0.000010632 13 1 0.000018550 -0.000045088 0.000119513 14 1 0.000018550 0.000045095 0.000119509 15 16 -0.000432617 0.000000006 0.000146181 16 8 -0.001861239 -0.000000005 -0.000182458 17 8 0.000815938 -0.000000042 -0.001270298 18 1 0.000019190 -0.000058113 0.000120370 19 1 0.000019190 0.000058122 0.000120368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861239 RMS 0.000424373 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 = 0.009030059 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.65083 # 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 0.720244 0.710883 -0.254383 2 6 0 0.720236 -0.710909 -0.254335 3 6 0 1.917212 -1.410797 -0.137583 4 6 0 3.118549 -0.697574 -0.004802 5 6 0 3.118557 0.697536 -0.004848 6 6 0 1.917229 1.410765 -0.137678 7 6 0 -0.634206 1.334762 -0.308616 8 6 0 -0.634222 -1.334776 -0.308525 9 1 0 1.923551 -2.499086 -0.135171 10 1 0 4.055837 -1.242109 0.104344 11 1 0 4.055852 1.242066 0.104260 12 1 0 1.923581 2.499053 -0.135340 13 1 0 -0.718650 2.208914 0.366739 14 1 0 -0.718676 -2.208880 0.366890 15 16 0 -1.723522 0.000016 0.149189 16 8 0 -1.901093 0.000066 1.583537 17 8 0 -2.893464 -0.000007 -0.700191 18 1 0 -0.860231 -1.745445 -1.312986 19 1 0 -0.860210 1.745366 -1.313106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421791 0.000000 3 C 2.438831 1.391483 0.000000 4 C 2.792473 2.411297 1.403400 0.000000 5 C 2.411297 2.792473 2.430210 1.395109 0.000000 6 C 1.391483 2.438831 2.821562 2.430210 1.403400 7 C 1.492214 2.454023 3.751943 4.278535 3.818581 8 C 2.454023 1.492214 2.558283 3.818581 4.278535 9 H 3.430168 2.158644 1.088309 2.165747 3.415174 10 H 3.881886 3.396625 2.158866 1.089468 2.156997 11 H 3.396625 3.881886 3.416132 2.156997 1.089468 12 H 2.158644 3.430168 3.909856 3.415174 2.165747 13 H 2.168019 3.313833 4.506042 4.828023 4.140833 14 H 3.313833 2.168019 2.799881 4.140833 4.828023 15 S 2.576858 2.576858 3.915045 4.894487 4.894487 16 O 3.279424 3.279424 4.419530 5.310963 5.310963 17 O 3.709851 3.709851 5.044745 6.092164 6.092164 18 H 3.106781 2.165383 3.034427 4.317415 4.848725 19 H 2.165383 3.106781 4.365465 4.848725 4.317415 6 7 8 9 10 6 C 0.000000 7 C 2.558283 0.000000 8 C 3.751943 2.669538 0.000000 9 H 3.909856 4.612005 2.815647 0.000000 10 H 3.416132 5.367243 4.709108 2.486766 0.000000 11 H 2.158866 4.709108 5.367243 4.312801 2.484175 12 H 1.088309 2.815647 4.612005 4.998138 4.312801 13 H 2.799881 1.107870 3.608440 5.422029 5.896959 14 H 4.506041 3.608440 1.107870 2.705115 4.878479 15 S 3.915045 1.782623 1.782623 4.430294 5.911504 16 O 4.419529 2.639443 2.639443 4.881354 6.262270 17 O 5.044746 2.653146 2.653146 5.456031 7.105130 18 H 4.365466 3.247695 1.108455 3.115231 5.141002 19 H 3.034427 1.108455 3.247695 5.210779 5.924667 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 4.878479 2.705115 0.000000 14 H 5.896959 5.422028 4.417793 0.000000 15 S 5.911504 4.430294 2.436458 2.436458 0.000000 16 O 6.262270 4.881353 2.785279 2.785279 1.445298 17 O 7.105130 5.456031 3.278336 3.278336 1.445756 18 H 5.924668 5.210780 4.298660 1.748369 2.435131 19 H 5.141002 3.115231 1.748369 4.298660 2.435131 16 17 18 19 16 O 0.000000 17 O 2.490023 0.000000 18 H 3.538368 2.748838 0.000000 19 H 3.538368 2.748838 3.490811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084323 0.6919855 0.6156609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8815121148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.987356493566E-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=9.02D-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 0.000109505 0.000004506 0.000519071 2 6 0.000109505 -0.000004471 0.000519073 3 6 0.000170579 0.000028352 -0.000113071 4 6 0.000231941 -0.000010814 -0.000810101 5 6 0.000231943 0.000010756 -0.000810110 6 6 0.000170580 -0.000028361 -0.000113081 7 6 0.000112215 0.000076642 0.000929602 8 6 0.000112213 -0.000076578 0.000929601 9 1 0.000013824 0.000002451 -0.000010305 10 1 0.000013395 0.000003684 -0.000116583 11 1 0.000013395 -0.000003693 -0.000116584 12 1 0.000013824 -0.000002452 -0.000010307 13 1 0.000017903 -0.000045052 0.000114372 14 1 0.000017903 0.000045058 0.000114368 15 16 -0.000403895 0.000000006 0.000140646 16 8 -0.001777512 -0.000000004 -0.000194890 17 8 0.000806084 -0.000000041 -0.001206952 18 1 0.000018299 -0.000055328 0.000117628 19 1 0.000018299 0.000055336 0.000117625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777512 RMS 0.000406403 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 = 0.009522809 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.89509 # 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 0.721403 0.710806 -0.247935 2 6 0 0.721394 -0.710831 -0.247887 3 6 0 1.919247 -1.410686 -0.139013 4 6 0 3.121521 -0.697592 -0.014878 5 6 0 3.121530 0.697553 -0.014925 6 6 0 1.919264 1.410653 -0.139108 7 6 0 -0.632698 1.335629 -0.296989 8 6 0 -0.632714 -1.335642 -0.296898 9 1 0 1.925543 -2.498982 -0.136720 10 1 0 4.059588 -1.242136 0.087283 11 1 0 4.059603 1.242093 0.087199 12 1 0 1.925573 2.498949 -0.136888 13 1 0 -0.716102 2.204511 0.385446 14 1 0 -0.716129 -2.204476 0.385597 15 16 0 -1.725197 0.000016 0.149778 16 8 0 -1.917754 0.000066 1.582221 17 8 0 -2.886293 -0.000007 -0.711796 18 1 0 -0.858022 -1.754833 -1.298105 19 1 0 -0.858000 1.754755 -1.298225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421637 0.000000 3 C 2.438733 1.391582 0.000000 4 C 2.792573 2.411447 1.403345 0.000000 5 C 2.411447 2.792573 2.430134 1.395144 0.000000 6 C 1.391582 2.438733 2.821339 2.430134 1.403345 7 C 1.492113 2.454379 3.752282 4.278754 3.818498 8 C 2.454379 1.492113 2.557941 3.818498 4.278754 9 H 3.430023 2.158660 1.088317 2.165690 3.415121 10 H 3.881988 3.396787 2.158861 1.089466 2.157034 11 H 3.396787 3.881988 3.416070 2.157034 1.089466 12 H 2.158660 3.430023 3.909640 3.415121 2.165690 13 H 2.167660 3.311605 4.504417 4.828024 4.142299 14 H 3.311605 2.167660 2.801878 4.142299 4.828024 15 S 2.578614 2.578614 3.918602 4.899433 4.899433 16 O 3.289342 3.289343 4.435701 5.332143 5.332143 17 O 3.706197 3.706197 5.040963 6.088198 6.088198 18 H 3.110758 2.165053 3.029051 4.312910 4.847430 19 H 2.165053 3.110757 4.367709 4.847430 4.312910 6 7 8 9 10 6 C 0.000000 7 C 2.557941 0.000000 8 C 3.752282 2.671271 0.000000 9 H 3.909640 4.612432 2.814906 0.000000 10 H 3.416070 5.367503 4.708932 2.486762 0.000000 11 H 2.158861 4.708932 5.367503 4.312771 2.484229 12 H 1.088317 2.814906 4.612432 4.997931 4.312771 13 H 2.801878 1.107985 3.606277 5.419760 5.897076 14 H 4.504416 3.606276 1.107985 2.708870 4.880836 15 S 3.918602 1.782419 1.782419 4.433392 5.916974 16 O 4.435700 2.639418 2.639418 4.896012 6.285422 17 O 5.040963 2.652297 2.652297 5.452463 7.101175 18 H 4.367710 3.256373 1.108558 3.106575 5.134691 19 H 3.029051 1.108558 3.256372 5.214545 5.923147 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 4.880836 2.708870 0.000000 14 H 5.897075 5.419759 4.408987 0.000000 15 S 5.916974 4.433392 2.435901 2.435901 0.000000 16 O 6.285421 4.896010 2.781334 2.781334 1.445327 17 O 7.101175 5.452464 3.282312 3.282312 1.445840 18 H 5.923147 5.214546 4.304753 1.748475 2.434718 19 H 5.134691 3.106575 1.748475 4.304752 2.434718 16 17 18 19 16 O 0.000000 17 O 2.490096 0.000000 18 H 3.535390 2.745371 0.000000 19 H 3.535390 2.745371 3.509588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098338 0.6909061 0.6146145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8198349138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.989422513709E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.69D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.22D-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 0.000104272 0.000004963 0.000494704 2 6 0.000104272 -0.000004929 0.000494706 3 6 0.000158129 0.000027701 -0.000109685 4 6 0.000211014 -0.000010689 -0.000774549 5 6 0.000211015 0.000010634 -0.000774556 6 6 0.000158130 -0.000027710 -0.000109694 7 6 0.000106497 0.000072552 0.000894747 8 6 0.000106496 -0.000072490 0.000894747 9 1 0.000012792 0.000002399 -0.000009973 10 1 0.000011141 0.000003655 -0.000111300 11 1 0.000011141 -0.000003663 -0.000111301 12 1 0.000012793 -0.000002400 -0.000009975 13 1 0.000017255 -0.000044965 0.000109240 14 1 0.000017255 0.000044972 0.000109236 15 16 -0.000376550 0.000000006 0.000135129 16 8 -0.001695427 -0.000000004 -0.000206074 17 8 0.000794874 -0.000000039 -0.001145112 18 1 0.000017450 -0.000052535 0.000114856 19 1 0.000017451 0.000052543 0.000114854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695427 RMS 0.000388814 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 = 0.010052433 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 15.13936 # 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 0.722548 0.710730 -0.241515 2 6 0 0.722540 -0.710755 -0.241467 3 6 0 1.921213 -1.410577 -0.140461 4 6 0 3.124358 -0.697609 -0.024942 5 6 0 3.124366 0.697570 -0.024989 6 6 0 1.921230 1.410544 -0.140556 7 6 0 -0.631197 1.336480 -0.285300 8 6 0 -0.631214 -1.336492 -0.285209 9 1 0 1.927466 -2.498880 -0.138285 10 1 0 4.063149 -1.242163 0.070264 11 1 0 4.063164 1.242119 0.070180 12 1 0 1.927496 2.498848 -0.138453 13 1 0 -0.713545 2.199974 0.404248 14 1 0 -0.713571 -2.199937 0.404399 15 16 0 -1.726812 0.000016 0.150367 16 8 0 -1.934362 0.000066 1.580747 17 8 0 -2.878920 -0.000007 -0.723323 18 1 0 -0.855855 -1.764254 -1.283047 19 1 0 -0.855833 1.764177 -1.283168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421485 0.000000 3 C 2.438637 1.391679 0.000000 4 C 2.792671 2.411594 1.403291 0.000000 5 C 2.411594 2.792671 2.430060 1.395179 0.000000 6 C 1.391679 2.438637 2.821121 2.430060 1.403291 7 C 1.492014 2.454729 3.752612 4.278960 3.818406 8 C 2.454730 1.492014 2.557601 3.818406 4.278960 9 H 3.429881 2.158677 1.088324 2.165635 3.415070 10 H 3.882088 3.396946 2.158855 1.089464 2.157070 11 H 3.396946 3.882088 3.416009 2.157070 1.089464 12 H 2.158677 3.429881 3.909430 3.415070 2.165635 13 H 2.167307 3.309325 4.502747 4.828011 4.143793 14 H 3.309324 2.167307 2.803935 4.143793 4.828010 15 S 2.580320 2.580320 3.922045 4.904208 4.904208 16 O 3.299221 3.299221 4.451733 5.353096 5.353096 17 O 3.702412 3.702412 5.036934 6.083891 6.083891 18 H 3.114754 2.164735 3.023689 4.308439 4.846178 19 H 2.164735 3.114753 4.369991 4.846178 4.308439 6 7 8 9 10 6 C 0.000000 7 C 2.557601 0.000000 8 C 3.752612 2.672972 0.000000 9 H 3.909430 4.612847 2.814174 0.000000 10 H 3.416009 5.367747 4.708747 2.486759 0.000000 11 H 2.158855 4.708747 5.367747 4.312741 2.484282 12 H 1.088324 2.814174 4.612847 4.997728 4.312741 13 H 2.803935 1.108098 3.603986 5.417426 5.897173 14 H 4.502747 3.603986 1.108098 2.712738 4.883240 15 S 3.922045 1.782222 1.782222 4.436389 5.922252 16 O 4.451733 2.639389 2.639389 4.910552 6.308314 17 O 5.036934 2.651475 2.651475 5.448668 7.096833 18 H 4.369992 3.265045 1.108659 3.097907 5.128413 19 H 3.023689 1.108659 3.265045 5.218349 5.921675 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.883240 2.712738 0.000000 14 H 5.897173 5.417426 4.399911 0.000000 15 S 5.922252 4.436389 2.435361 2.435361 0.000000 16 O 6.308314 4.910551 2.777434 2.777434 1.445360 17 O 7.096833 5.448668 3.286363 3.286363 1.445921 18 H 5.921675 5.218349 4.310722 1.748582 2.434315 19 H 5.128413 3.097908 1.748582 4.310721 2.434315 16 17 18 19 16 O 0.000000 17 O 2.490166 0.000000 18 H 3.532325 2.742016 0.000000 19 H 3.532325 2.742016 3.528431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111689 0.6898650 0.6136051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7602717890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991399394068E-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=4.08D-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 0.000099154 0.000005416 0.000471012 2 6 0.000099153 -0.000005384 0.000471013 3 6 0.000146223 0.000027067 -0.000106219 4 6 0.000191227 -0.000010558 -0.000739741 5 6 0.000191229 0.000010506 -0.000739747 6 6 0.000146224 -0.000027075 -0.000106225 7 6 0.000100903 0.000068535 0.000860139 8 6 0.000100902 -0.000068477 0.000860139 9 1 0.000011808 0.000002349 -0.000009636 10 1 0.000009021 0.000003627 -0.000106141 11 1 0.000009021 -0.000003635 -0.000106141 12 1 0.000011808 -0.000002349 -0.000009637 13 1 0.000016607 -0.000044827 0.000104121 14 1 0.000016608 0.000044833 0.000104117 15 16 -0.000350556 0.000000006 0.000129647 16 8 -0.001614987 -0.000000003 -0.000216039 17 8 0.000782370 -0.000000038 -0.001084772 18 1 0.000016643 -0.000049741 0.000112056 19 1 0.000016644 0.000049749 0.000112053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614987 RMS 0.000371599 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 = 0.010622544 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 15.38362 # 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 0.723679 0.710656 -0.235122 2 6 0 0.723671 -0.710681 -0.235074 3 6 0 1.923110 -1.410471 -0.141926 4 6 0 3.127058 -0.697627 -0.034993 5 6 0 3.127067 0.697587 -0.035040 6 6 0 1.923127 1.410438 -0.142022 7 6 0 -0.629703 1.337313 -0.273552 8 6 0 -0.629720 -1.337324 -0.273461 9 1 0 1.929318 -2.498782 -0.139865 10 1 0 4.066519 -1.242189 0.053287 11 1 0 4.066534 1.242143 0.053203 12 1 0 1.929349 2.498749 -0.140034 13 1 0 -0.710978 2.195300 0.423140 14 1 0 -0.711004 -2.195262 0.423290 15 16 0 -1.728368 0.000016 0.150956 16 8 0 -1.950914 0.000066 1.579115 17 8 0 -2.871344 -0.000008 -0.734771 18 1 0 -0.853729 -1.773703 -1.267812 19 1 0 -0.853707 1.773627 -1.267934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421337 0.000000 3 C 2.438544 1.391775 0.000000 4 C 2.792766 2.411737 1.403236 0.000000 5 C 2.411737 2.792766 2.429989 1.395214 0.000000 6 C 1.391775 2.438544 2.820909 2.429989 1.403236 7 C 1.491919 2.455073 3.752932 4.279153 3.818306 8 C 2.455073 1.491919 2.557262 3.818306 4.279153 9 H 3.429742 2.158693 1.088331 2.165580 3.415020 10 H 3.882185 3.397100 2.158849 1.089462 2.157105 11 H 3.397100 3.882185 3.415948 2.157105 1.089462 12 H 2.158693 3.429742 3.909225 3.415020 2.165580 13 H 2.166960 3.306990 4.501033 4.827984 4.145318 14 H 3.306990 2.166960 2.806051 4.145317 4.827984 15 S 2.581976 2.581976 3.925372 4.908813 4.908813 16 O 3.309055 3.309055 4.467623 5.373818 5.373818 17 O 3.698498 3.698497 5.032659 6.079243 6.079243 18 H 3.118767 2.164429 3.018342 4.304004 4.844970 19 H 2.164429 3.118766 4.372309 4.844970 4.304004 6 7 8 9 10 6 C 0.000000 7 C 2.557262 0.000000 8 C 3.752932 2.674638 0.000000 9 H 3.909225 4.613252 2.813451 0.000000 10 H 3.415948 5.367976 4.708553 2.486757 0.000000 11 H 2.158849 4.708553 5.367975 4.312712 2.484332 12 H 1.088331 2.813451 4.613252 4.997531 4.312712 13 H 2.806051 1.108208 3.601567 5.415029 5.897253 14 H 4.501033 3.601567 1.108208 2.716721 4.885691 15 S 3.925372 1.782032 1.782032 4.439283 5.927337 16 O 4.467623 2.639357 2.639357 4.924971 6.330944 17 O 5.032659 2.650680 2.650680 5.444644 7.092108 18 H 4.372309 3.273708 1.108757 3.089232 5.122172 19 H 3.018342 1.108757 3.273708 5.222188 5.920253 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.885691 2.716721 0.000000 14 H 5.897253 5.415029 4.390562 0.000000 15 S 5.927337 4.439283 2.434838 2.434838 0.000000 16 O 6.330943 4.924970 2.773584 2.773585 1.445394 17 O 7.092108 5.444644 3.290488 3.290488 1.445997 18 H 5.920253 5.222188 4.316559 1.748688 2.433922 19 H 5.122172 3.089232 1.748688 4.316559 2.433922 16 17 18 19 16 O 0.000000 17 O 2.490233 0.000000 18 H 3.529174 2.738777 0.000000 19 H 3.529174 2.738777 3.547330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124393 0.6888620 0.6126327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7028229198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000215 0.000000 0.000354 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) = -0.993288903119E-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=3.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094165 0.000005884 0.000447978 2 6 0.000094164 -0.000005853 0.000447980 3 6 0.000134837 0.000026452 -0.000102685 4 6 0.000172557 -0.000010405 -0.000705667 5 6 0.000172557 0.000010355 -0.000705667 6 6 0.000134837 -0.000026460 -0.000102684 7 6 0.000095425 0.000064590 0.000825792 8 6 0.000095424 -0.000064533 0.000825793 9 1 0.000010870 0.000002300 -0.000009294 10 1 0.000007030 0.000003599 -0.000101105 11 1 0.000007030 -0.000003606 -0.000101104 12 1 0.000010870 -0.000002301 -0.000009293 13 1 0.000015960 -0.000044635 0.000099018 14 1 0.000015960 0.000044641 0.000099015 15 16 -0.000325881 0.000000006 0.000124204 16 8 -0.001536194 0.000000000 -0.000224823 17 8 0.000768637 -0.000000039 -0.001025910 18 1 0.000015876 -0.000046950 0.000109226 19 1 0.000015876 0.000046957 0.000109224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536194 RMS 0.000354751 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 = 0.011238725 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 15.62789 # 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 0.724795 0.710584 -0.228756 2 6 0 0.724787 -0.710608 -0.228707 3 6 0 1.924937 -1.410368 -0.143408 4 6 0 3.129623 -0.697645 -0.045030 5 6 0 3.129632 0.697604 -0.045078 6 6 0 1.924954 1.410335 -0.143504 7 6 0 -0.628217 1.338128 -0.261746 8 6 0 -0.628233 -1.338138 -0.261654 9 1 0 1.931100 -2.498686 -0.141462 10 1 0 4.069701 -1.242214 0.036351 11 1 0 4.069716 1.242167 0.036267 12 1 0 1.931130 2.498653 -0.141630 13 1 0 -0.708403 2.190488 0.442114 14 1 0 -0.708430 -2.190449 0.442264 15 16 0 -1.729865 0.000016 0.151545 16 8 0 -1.967407 0.000066 1.577323 17 8 0 -2.863567 -0.000008 -0.746138 18 1 0 -0.851643 -1.783176 -1.252402 19 1 0 -0.851622 1.783101 -1.252524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421192 0.000000 3 C 2.438454 1.391869 0.000000 4 C 2.792859 2.411875 1.403182 0.000000 5 C 2.411875 2.792859 2.429918 1.395249 0.000000 6 C 1.391869 2.438454 2.820703 2.429918 1.403182 7 C 1.491825 2.455409 3.753242 4.279334 3.818199 8 C 2.455409 1.491825 2.556927 3.818199 4.279334 9 H 3.429607 2.158709 1.088337 2.165526 3.414972 10 H 3.882279 3.397250 2.158842 1.089460 2.157140 11 H 3.397250 3.882279 3.415889 2.157140 1.089460 12 H 2.158709 3.429607 3.909026 3.414972 2.165526 13 H 2.166620 3.304602 4.499275 4.827947 4.146875 14 H 3.304602 2.166620 2.808230 4.146875 4.827946 15 S 2.583582 2.583582 3.928582 4.913247 4.913247 16 O 3.318841 3.318842 4.483367 5.394307 5.394306 17 O 3.694451 3.694451 5.028138 6.074255 6.074256 18 H 3.122795 2.164136 3.013014 4.299606 4.843806 19 H 2.164136 3.122795 4.374661 4.843805 4.299606 6 7 8 9 10 6 C 0.000000 7 C 2.556927 0.000000 8 C 3.753242 2.676267 0.000000 9 H 3.909026 4.613644 2.812739 0.000000 10 H 3.415889 5.368189 4.708353 2.486755 0.000000 11 H 2.158842 4.708353 5.368189 4.312684 2.484381 12 H 1.088337 2.812739 4.613644 4.997339 4.312684 13 H 2.808230 1.108317 3.599017 5.412568 5.897318 14 H 4.499275 3.599016 1.108317 2.720821 4.888194 15 S 3.928582 1.781848 1.781848 4.442075 5.932231 16 O 4.483366 2.639321 2.639321 4.939265 6.353308 17 O 5.028138 2.649912 2.649912 5.440391 7.087000 18 H 4.374661 3.282356 1.108852 3.080553 5.115970 19 H 3.013014 1.108852 3.282356 5.226059 5.918880 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.888194 2.720820 0.000000 14 H 5.897318 5.412567 4.380936 0.000000 15 S 5.932231 4.442075 2.434334 2.434334 0.000000 16 O 6.353307 4.939264 2.769790 2.769790 1.445430 17 O 7.087000 5.440392 3.294685 3.294685 1.446069 18 H 5.918880 5.226060 4.322257 1.748793 2.433539 19 H 5.115970 3.080553 1.748793 4.322257 2.433539 16 17 18 19 16 O 0.000000 17 O 2.490296 0.000000 18 H 3.525936 2.735659 0.000000 19 H 3.525936 2.735659 3.566277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136467 0.6878970 0.6116971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6474888867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000209 0.000000 0.000360 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) = -0.995092776300E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000089275 0.000006290 0.000425581 2 6 0.000089276 -0.000006262 0.000425578 3 6 0.000124035 0.000025859 -0.000099068 4 6 0.000154930 -0.000010302 -0.000672318 5 6 0.000154931 0.000010255 -0.000672327 6 6 0.000124035 -0.000025866 -0.000099072 7 6 0.000090081 0.000060746 0.000791718 8 6 0.000090081 -0.000060693 0.000791719 9 1 0.000009977 0.000002252 -0.000008945 10 1 0.000005164 0.000003573 -0.000096183 11 1 0.000005164 -0.000003579 -0.000096186 12 1 0.000009977 -0.000002253 -0.000008948 13 1 0.000015313 -0.000044388 0.000093939 14 1 0.000015313 0.000044393 0.000093934 15 16 -0.000302517 0.000000006 0.000118787 16 8 -0.001459047 -0.000000005 -0.000232409 17 8 0.000753722 -0.000000034 -0.000968528 18 1 0.000015144 -0.000044159 0.000106365 19 1 0.000015144 0.000044168 0.000106363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459047 RMS 0.000338264 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 = 0.011902224 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 15.87215 # 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 0.725896 0.710513 -0.222415 2 6 0 0.725887 -0.710537 -0.222367 3 6 0 1.926693 -1.410268 -0.144906 4 6 0 3.132053 -0.697663 -0.055054 5 6 0 3.132061 0.697621 -0.055101 6 6 0 1.926710 1.410235 -0.145001 7 6 0 -0.626738 1.338923 -0.249883 8 6 0 -0.626754 -1.338933 -0.249792 9 1 0 1.932811 -2.498593 -0.143072 10 1 0 4.072694 -1.242238 0.019457 11 1 0 4.072709 1.242190 0.019373 12 1 0 1.932841 2.498560 -0.143241 13 1 0 -0.705822 2.185537 0.461167 14 1 0 -0.705848 -2.185497 0.461316 15 16 0 -1.731303 0.000016 0.152134 16 8 0 -1.983837 0.000066 1.575371 17 8 0 -2.855590 -0.000009 -0.757421 18 1 0 -0.849598 -1.792667 -1.236818 19 1 0 -0.849576 1.792593 -1.236941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421051 0.000000 3 C 2.438367 1.391962 0.000000 4 C 2.792948 2.412010 1.403129 0.000000 5 C 2.412010 2.792948 2.429850 1.395284 0.000000 6 C 1.391962 2.438367 2.820503 2.429850 1.403129 7 C 1.491735 2.455737 3.753543 4.279503 3.818086 8 C 2.455737 1.491735 2.556596 3.818086 4.279503 9 H 3.429476 2.158725 1.088344 2.165474 3.414927 10 H 3.882370 3.397396 2.158835 1.089459 2.157174 11 H 3.397396 3.882370 3.415831 2.157174 1.089459 12 H 2.158725 3.429476 3.908833 3.414927 2.165474 13 H 2.166286 3.302159 4.497474 4.827899 4.148467 14 H 3.302159 2.166286 2.810473 4.148467 4.827899 15 S 2.585134 2.585135 3.931675 4.917511 4.917511 16 O 3.328577 3.328577 4.498960 5.414558 5.414558 17 O 3.690273 3.690273 5.023370 6.068930 6.068930 18 H 3.126837 2.163856 3.007706 4.295247 4.842685 19 H 2.163856 3.126837 4.377046 4.842685 4.295247 6 7 8 9 10 6 C 0.000000 7 C 2.556596 0.000000 8 C 3.753543 2.677856 0.000000 9 H 3.908833 4.614025 2.812041 0.000000 10 H 3.415831 5.368389 4.708148 2.486754 0.000000 11 H 2.158835 4.708148 5.368389 4.312657 2.484428 12 H 1.088344 2.812041 4.614025 4.997153 4.312657 13 H 2.810473 1.108423 3.596332 5.410042 5.897369 14 H 4.497474 3.596331 1.108423 2.725039 4.890751 15 S 3.931675 1.781672 1.781672 4.444763 5.936933 16 O 4.498960 2.639282 2.639282 4.953430 6.375403 17 O 5.023370 2.649173 2.649173 5.435912 7.081511 18 H 4.377046 3.290982 1.108943 3.071875 5.109810 19 H 3.007706 1.108943 3.290982 5.229962 5.917557 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.890751 2.725039 0.000000 14 H 5.897369 5.410042 4.371034 0.000000 15 S 5.936933 4.444763 2.433848 2.433848 0.000000 16 O 6.375402 4.953430 2.766054 2.766054 1.445468 17 O 7.081511 5.435912 3.298950 3.298950 1.446137 18 H 5.917557 5.229963 4.327809 1.748897 2.433167 19 H 5.109811 3.071875 1.748897 4.327809 2.433167 16 17 18 19 16 O 0.000000 17 O 2.490356 0.000000 18 H 3.522612 2.732663 0.000000 19 H 3.522612 2.732664 3.585260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5147926 0.6869699 0.6107982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5942697111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000203 0.000000 0.000366 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) = -0.996812712540E-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=1.42D-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 0.000084508 0.000006688 0.000403789 2 6 0.000084507 -0.000006660 0.000403794 3 6 0.000113748 0.000025285 -0.000095396 4 6 0.000138339 -0.000010197 -0.000639687 5 6 0.000138340 0.000010152 -0.000639689 6 6 0.000113747 -0.000025292 -0.000095401 7 6 0.000084860 0.000057003 0.000757925 8 6 0.000084858 -0.000056951 0.000757925 9 1 0.000009131 0.000002206 -0.000008597 10 1 0.000003419 0.000003546 -0.000091384 11 1 0.000003419 -0.000003552 -0.000091383 12 1 0.000009131 -0.000002207 -0.000008597 13 1 0.000014669 -0.000044085 0.000088884 14 1 0.000014669 0.000044091 0.000088882 15 16 -0.000280399 0.000000005 0.000113397 16 8 -0.001383547 -0.000000004 -0.000238791 17 8 0.000737655 -0.000000033 -0.000912623 18 1 0.000014473 -0.000041376 0.000103477 19 1 0.000014474 0.000041382 0.000103475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383547 RMS 0.000322128 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 = 0.012618645 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 16.11642 # 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 0.726981 0.710445 -0.216099 2 6 0 0.726972 -0.710469 -0.216051 3 6 0 1.928378 -1.410171 -0.146419 4 6 0 3.134348 -0.697680 -0.065064 5 6 0 3.134356 0.697638 -0.065111 6 6 0 1.928396 1.410138 -0.146514 7 6 0 -0.625267 1.339698 -0.237966 8 6 0 -0.625283 -1.339706 -0.237874 9 1 0 1.934450 -2.498503 -0.144695 10 1 0 4.075501 -1.242261 0.002604 11 1 0 4.075516 1.242212 0.002520 12 1 0 1.934480 2.498470 -0.144864 13 1 0 -0.703235 2.180446 0.480291 14 1 0 -0.703261 -2.180405 0.480440 15 16 0 -1.732682 0.000016 0.152721 16 8 0 -2.000202 0.000066 1.573259 17 8 0 -2.847415 -0.000009 -0.768618 18 1 0 -0.847592 -1.802171 -1.221062 19 1 0 -0.847570 1.802098 -1.221185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420913 0.000000 3 C 2.438283 1.392053 0.000000 4 C 2.793035 2.412140 1.403077 0.000000 5 C 2.412140 2.793035 2.429784 1.395318 0.000000 6 C 1.392053 2.438283 2.820309 2.429784 1.403077 7 C 1.491647 2.456056 3.753833 4.279662 3.817969 8 C 2.456056 1.491647 2.556270 3.817969 4.279662 9 H 3.429348 2.158741 1.088350 2.165423 3.414883 10 H 3.882458 3.397537 2.158828 1.089457 2.157208 11 H 3.397537 3.882458 3.415775 2.157208 1.089457 12 H 2.158741 3.429348 3.908646 3.414883 2.165423 13 H 2.165959 3.299663 4.495630 4.827843 4.150095 14 H 3.299662 2.165959 2.812782 4.150095 4.827843 15 S 2.586634 2.586634 3.934650 4.921604 4.921604 16 O 3.338258 3.338258 4.514400 5.434570 5.434570 17 O 3.685963 3.685963 5.018355 6.063268 6.063268 18 H 3.130889 2.163588 3.002421 4.290929 4.841609 19 H 2.163588 3.130889 4.379462 4.841608 4.290929 6 7 8 9 10 6 C 0.000000 7 C 2.556270 0.000000 8 C 3.753833 2.679404 0.000000 9 H 3.908646 4.614394 2.811356 0.000000 10 H 3.415775 5.368575 4.707940 2.486753 0.000000 11 H 2.158828 4.707940 5.368575 4.312630 2.484472 12 H 1.088350 2.811356 4.614394 4.996973 4.312630 13 H 2.812781 1.108526 3.593510 5.407454 5.897409 14 H 4.495630 3.593510 1.108526 2.729377 4.893364 15 S 3.934650 1.781503 1.781503 4.447348 5.941445 16 O 4.514399 2.639241 2.639241 4.967464 6.397226 17 O 5.018355 2.648461 2.648461 5.431204 7.075644 18 H 4.379462 3.299583 1.109032 3.063201 5.103695 19 H 3.002421 1.109032 3.299583 5.233893 5.916283 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.893364 2.729377 0.000000 14 H 5.897408 5.407454 4.360851 0.000000 15 S 5.941445 4.447348 2.433380 2.433380 0.000000 16 O 6.397226 4.967463 2.762383 2.762383 1.445508 17 O 7.075644 5.431205 3.303281 3.303281 1.446201 18 H 5.916283 5.233893 4.333207 1.749000 2.432805 19 H 5.103695 3.063201 1.749000 4.333207 2.432805 16 17 18 19 16 O 0.000000 17 O 2.490413 0.000000 18 H 3.519204 2.729796 0.000000 19 H 3.519204 2.729796 3.604269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158788 0.6860805 0.6099359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5431656852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.998450371405E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-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 0.000079914 0.000007155 0.000382625 2 6 0.000079914 -0.000007130 0.000382623 3 6 0.000103903 0.000024730 -0.000091686 4 6 0.000122797 -0.000010022 -0.000607739 5 6 0.000122798 0.000009979 -0.000607742 6 6 0.000103903 -0.000024737 -0.000091685 7 6 0.000079752 0.000053327 0.000724414 8 6 0.000079751 -0.000053279 0.000724416 9 1 0.000008329 0.000002163 -0.000008245 10 1 0.000001789 0.000003521 -0.000086698 11 1 0.000001789 -0.000003526 -0.000086698 12 1 0.000008329 -0.000002163 -0.000008245 13 1 0.000014025 -0.000043727 0.000083856 14 1 0.000014026 0.000043733 0.000083853 15 16 -0.000259440 0.000000005 0.000108060 16 8 -0.001309687 -0.000000001 -0.000244062 17 8 0.000720478 -0.000000034 -0.000858168 18 1 0.000013815 -0.000038612 0.000100562 19 1 0.000013816 0.000038619 0.000100560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309687 RMS 0.000306334 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 = 0.013398513 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 16.36068 # 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 0.728048 0.710379 -0.209808 2 6 0 0.728040 -0.710402 -0.209760 3 6 0 1.929992 -1.410078 -0.147946 4 6 0 3.136508 -0.697697 -0.075060 5 6 0 3.136516 0.697654 -0.075107 6 6 0 1.930009 1.410044 -0.148042 7 6 0 -0.623804 1.340450 -0.225996 8 6 0 -0.623820 -1.340458 -0.225905 9 1 0 1.936017 -2.498416 -0.146331 10 1 0 4.078122 -1.242283 -0.014209 11 1 0 4.078137 1.242232 -0.014293 12 1 0 1.936047 2.498383 -0.146501 13 1 0 -0.700644 2.175215 0.499481 14 1 0 -0.700670 -2.175173 0.499630 15 16 0 -1.734001 0.000016 0.153308 16 8 0 -2.016499 0.000066 1.570985 17 8 0 -2.839041 -0.000009 -0.779728 18 1 0 -0.845623 -1.811684 -1.205134 19 1 0 -0.845601 1.811612 -1.205258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420780 0.000000 3 C 2.438202 1.392141 0.000000 4 C 2.793119 2.412265 1.403025 0.000000 5 C 2.412265 2.793119 2.429720 1.395352 0.000000 6 C 1.392141 2.438202 2.820122 2.429720 1.403025 7 C 1.491562 2.456367 3.754113 4.279810 3.817848 8 C 2.456367 1.491562 2.555950 3.817848 4.279810 9 H 3.429225 2.158756 1.088356 2.165374 3.414841 10 H 3.882543 3.397674 2.158820 1.089455 2.157240 11 H 3.397674 3.882543 3.415720 2.157240 1.089455 12 H 2.158756 3.429225 3.908465 3.414841 2.165374 13 H 2.165641 3.297112 4.493744 4.827780 4.151763 14 H 3.297111 2.165641 2.815157 4.151763 4.827780 15 S 2.588080 2.588080 3.937507 4.925527 4.925527 16 O 3.347881 3.347881 4.529682 5.454339 5.454339 17 O 3.681520 3.681520 5.013094 6.057269 6.057269 18 H 3.134951 2.163333 2.997161 4.286654 4.840576 19 H 2.163333 3.134950 4.381907 4.840575 4.286654 6 7 8 9 10 6 C 0.000000 7 C 2.555950 0.000000 8 C 3.754113 2.680908 0.000000 9 H 3.908465 4.614751 2.810688 0.000000 10 H 3.415720 5.368749 4.707729 2.486753 0.000000 11 H 2.158820 4.707729 5.368749 4.312605 2.484515 12 H 1.088356 2.810688 4.614751 4.996799 4.312605 13 H 2.815156 1.108627 3.590549 5.404802 5.897438 14 H 4.493744 3.590549 1.108627 2.733838 4.896036 15 S 3.937507 1.781340 1.781340 4.449830 5.945767 16 O 4.529681 2.639198 2.639198 4.981362 6.418775 17 O 5.013095 2.647778 2.647778 5.426270 7.069399 18 H 4.381907 3.308151 1.109117 3.054536 5.097626 19 H 2.997161 1.109117 3.308151 5.237849 5.915059 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.896036 2.733838 0.000000 14 H 5.897438 5.404802 4.350388 0.000000 15 S 5.945767 4.449829 2.432932 2.432932 0.000000 16 O 6.418775 4.981362 2.758780 2.758780 1.445549 17 O 7.069399 5.426270 3.307676 3.307676 1.446260 18 H 5.915059 5.237850 4.338444 1.749102 2.432455 19 H 5.097626 3.054536 1.749102 4.338444 2.432455 16 17 18 19 16 O 0.000000 17 O 2.490467 0.000000 18 H 3.515711 2.727059 0.000000 19 H 3.515711 2.727059 3.623295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169067 0.6852288 0.6091100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4941757209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.100000737017 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=1.67D-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 0.000075412 0.000007508 0.000362021 2 6 0.000075412 -0.000007484 0.000362025 3 6 0.000094666 0.000024198 -0.000087898 4 6 0.000108176 -0.000009941 -0.000576483 5 6 0.000108176 0.000009901 -0.000576483 6 6 0.000094667 -0.000024205 -0.000087901 7 6 0.000074781 0.000049793 0.000691191 8 6 0.000074781 -0.000049747 0.000691193 9 1 0.000007569 0.000002121 -0.000007889 10 1 0.000000272 0.000003495 -0.000082129 11 1 0.000000272 -0.000003501 -0.000082128 12 1 0.000007569 -0.000002121 -0.000007890 13 1 0.000013386 -0.000043312 0.000078863 14 1 0.000013385 0.000043317 0.000078860 15 16 -0.000239703 0.000000005 0.000102805 16 8 -0.001237440 -0.000000005 -0.000248221 17 8 0.000702250 -0.000000029 -0.000805162 18 1 0.000013185 -0.000035855 0.000097615 19 1 0.000013185 0.000035862 0.000097613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237440 RMS 0.000290875 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 = 0.014239940 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 16.60495 # 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 0.729099 0.710314 -0.203540 2 6 0 0.729090 -0.710337 -0.203492 3 6 0 1.931533 -1.409988 -0.149487 4 6 0 3.138533 -0.697714 -0.085042 5 6 0 3.138542 0.697670 -0.085089 6 6 0 1.931550 1.409954 -0.149582 7 6 0 -0.622350 1.341179 -0.213975 8 6 0 -0.622366 -1.341186 -0.213884 9 1 0 1.937512 -2.498332 -0.147979 10 1 0 4.080558 -1.242304 -0.030982 11 1 0 4.080573 1.242252 -0.031066 12 1 0 1.937542 2.498299 -0.148148 13 1 0 -0.698050 2.169843 0.518731 14 1 0 -0.698076 -2.169799 0.518879 15 16 0 -1.735262 0.000016 0.153893 16 8 0 -2.032724 0.000066 1.568549 17 8 0 -2.830471 -0.000010 -0.790747 18 1 0 -0.843692 -1.821199 -1.189038 19 1 0 -0.843670 1.821128 -1.189162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420651 0.000000 3 C 2.438124 1.392227 0.000000 4 C 2.793199 2.412386 1.402974 0.000000 5 C 2.412386 2.793199 2.429659 1.395385 0.000000 6 C 1.392227 2.438124 2.819942 2.429659 1.402974 7 C 1.491480 2.456668 3.754383 4.279948 3.817724 8 C 2.456668 1.491480 2.555637 3.817724 4.279948 9 H 3.429105 2.158771 1.088362 2.165326 3.414800 10 H 3.882624 3.397806 2.158812 1.089454 2.157272 11 H 3.397806 3.882624 3.415666 2.157272 1.089454 12 H 2.158771 3.429105 3.908291 3.414800 2.165326 13 H 2.165330 3.294506 4.491816 4.827711 4.153472 14 H 3.294506 2.165330 2.817600 4.153471 4.827711 15 S 2.589470 2.589470 3.940246 4.929280 4.929280 16 O 3.357442 3.357442 4.544803 5.473862 5.473862 17 O 3.676943 3.676943 5.007588 6.050936 6.050936 18 H 3.139018 2.163090 2.991928 4.282423 4.839586 19 H 2.163090 3.139018 4.384380 4.839586 4.282423 6 7 8 9 10 6 C 0.000000 7 C 2.555637 0.000000 8 C 3.754383 2.682365 0.000000 9 H 3.908291 4.615094 2.810037 0.000000 10 H 3.415666 5.368911 4.707518 2.486753 0.000000 11 H 2.158812 4.707518 5.368911 4.312580 2.484556 12 H 1.088362 2.810037 4.615094 4.996631 4.312580 13 H 2.817600 1.108726 3.587448 5.402088 5.897459 14 H 4.491816 3.587448 1.108726 2.738422 4.898769 15 S 3.940246 1.781185 1.781185 4.452206 5.949899 16 O 4.544802 2.639154 2.639154 4.995121 6.440046 17 O 5.007588 2.647122 2.647122 5.421110 7.062780 18 H 4.384380 3.316682 1.109199 3.045884 5.091606 19 H 2.991928 1.109199 3.316682 5.241829 5.913883 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.898769 2.738422 0.000000 14 H 5.897459 5.402087 4.339643 0.000000 15 S 5.949899 4.452206 2.432503 2.432503 0.000000 16 O 6.440046 4.995121 2.755251 2.755251 1.445592 17 O 7.062780 5.421110 3.312132 3.312132 1.446315 18 H 5.913883 5.241830 4.343513 1.749201 2.432115 19 H 5.091606 3.045884 1.749201 4.343513 2.432115 16 17 18 19 16 O 0.000000 17 O 2.490518 0.000000 18 H 3.512135 2.724456 0.000000 19 H 3.512135 2.724456 3.642328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178779 0.6844146 0.6083204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4473001178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000184 0.000000 0.000383 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) = -0.100148528136 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= 32 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 0.000071071 0.000007920 0.000342004 2 6 0.000071070 -0.000007897 0.000342003 3 6 0.000085860 0.000023687 -0.000084096 4 6 0.000094536 -0.000009798 -0.000545887 5 6 0.000094536 0.000009760 -0.000545892 6 6 0.000085860 -0.000023694 -0.000084096 7 6 0.000069924 0.000046347 0.000658261 8 6 0.000069923 -0.000046302 0.000658262 9 1 0.000006852 0.000002080 -0.000007534 10 1 -0.000001141 0.000003471 -0.000077660 11 1 -0.000001141 -0.000003477 -0.000077660 12 1 0.000006852 -0.000002081 -0.000007533 13 1 0.000012748 -0.000042839 0.000073903 14 1 0.000012748 0.000042844 0.000073900 15 16 -0.000221038 0.000000004 0.000097605 16 8 -0.001166808 -0.000000003 -0.000251269 17 8 0.000682969 -0.000000028 -0.000753591 18 1 0.000012589 -0.000033121 0.000094641 19 1 0.000012590 0.000033127 0.000094639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166808 RMS 0.000275740 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 = 0.015155319 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 16.84921 # 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 0.730131 0.710252 -0.197295 2 6 0 0.730122 -0.710274 -0.197246 3 6 0 1.933001 -1.409901 -0.151040 4 6 0 3.140425 -0.697731 -0.095009 5 6 0 3.140433 0.697686 -0.095057 6 6 0 1.933018 1.409867 -0.151136 7 6 0 -0.620904 1.341884 -0.201906 8 6 0 -0.620920 -1.341890 -0.201814 9 1 0 1.938934 -2.498252 -0.149638 10 1 0 4.082810 -1.242324 -0.047716 11 1 0 4.082825 1.242271 -0.047800 12 1 0 1.938965 2.498218 -0.149807 13 1 0 -0.695454 2.164330 0.538033 14 1 0 -0.695480 -2.164285 0.538181 15 16 0 -1.736464 0.000016 0.154476 16 8 0 -2.048875 0.000066 1.565952 17 8 0 -2.821706 -0.000010 -0.801675 18 1 0 -0.841797 -1.830712 -1.172775 19 1 0 -0.841775 1.830643 -1.172900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420526 0.000000 3 C 2.438050 1.392311 0.000000 4 C 2.793277 2.412503 1.402925 0.000000 5 C 2.412503 2.793277 2.429599 1.395417 0.000000 6 C 1.392311 2.438050 2.819769 2.429599 1.402925 7 C 1.491401 2.456959 3.754643 4.280076 3.817600 8 C 2.456959 1.491401 2.555331 3.817600 4.280076 9 H 3.428990 2.158786 1.088368 2.165280 3.414762 10 H 3.882703 3.397933 2.158804 1.089453 2.157302 11 H 3.397933 3.882703 3.415614 2.157302 1.089453 12 H 2.158786 3.428990 3.908124 3.414762 2.165280 13 H 2.165027 3.291847 4.489847 4.827639 4.155223 14 H 3.291846 2.165027 2.820112 4.155223 4.827639 15 S 2.590805 2.590805 3.942865 4.932863 4.932863 16 O 3.366939 3.366939 4.559759 5.493136 5.493136 17 O 3.672233 3.672233 5.001835 6.044270 6.044270 18 H 3.143091 2.162861 2.986725 4.278238 4.838640 19 H 2.162861 3.143091 4.386878 4.838640 4.278238 6 7 8 9 10 6 C 0.000000 7 C 2.555331 0.000000 8 C 3.754643 2.683775 0.000000 9 H 3.908124 4.615425 2.809404 0.000000 10 H 3.415614 5.369062 4.707307 2.486754 0.000000 11 H 2.158804 4.707307 5.369062 4.312557 2.484595 12 H 1.088368 2.809404 4.615425 4.996470 4.312557 13 H 2.820112 1.108821 3.584203 5.399311 5.897473 14 H 4.489847 3.584203 1.108821 2.743131 4.901565 15 S 3.942865 1.781037 1.781037 4.454479 5.953842 16 O 4.559759 2.639109 2.639109 5.008739 6.461038 17 O 5.001835 2.646494 2.646494 5.415723 7.055787 18 H 4.386879 3.325169 1.109278 3.037249 5.085637 19 H 2.986725 1.109278 3.325169 5.245830 5.912757 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.901565 2.743131 0.000000 14 H 5.897473 5.399311 4.328615 0.000000 15 S 5.953842 4.454479 2.432093 2.432093 0.000000 16 O 6.461038 5.008738 2.751800 2.751800 1.445636 17 O 7.055787 5.415723 3.316645 3.316645 1.446366 18 H 5.912757 5.245830 4.348407 1.749299 2.431788 19 H 5.085637 3.037250 1.749299 4.348407 2.431788 16 17 18 19 16 O 0.000000 17 O 2.490566 0.000000 18 H 3.508477 2.721989 0.000000 19 H 3.508477 2.721989 3.661355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5187940 0.6836378 0.6075670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4025382923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.100288562984 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=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066861 0.000008300 0.000322523 2 6 0.000066861 -0.000008278 0.000322524 3 6 0.000077558 0.000023197 -0.000080256 4 6 0.000081800 -0.000009674 -0.000515947 5 6 0.000081800 0.000009638 -0.000515947 6 6 0.000077558 -0.000023204 -0.000080257 7 6 0.000065193 0.000043027 0.000625623 8 6 0.000065193 -0.000042986 0.000625626 9 1 0.000006176 0.000002041 -0.000007174 10 1 -0.000002449 0.000003449 -0.000073294 11 1 -0.000002449 -0.000003454 -0.000073293 12 1 0.000006176 -0.000002042 -0.000007175 13 1 0.000012113 -0.000042309 0.000068983 14 1 0.000012113 0.000042313 0.000068980 15 16 -0.000203475 0.000000005 0.000092479 16 8 -0.001097764 -0.000000003 -0.000253235 17 8 0.000662690 -0.000000028 -0.000703435 18 1 0.000012022 -0.000030405 0.000091638 19 1 0.000012022 0.000030412 0.000091636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097764 RMS 0.000260920 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 = 0.016152603 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 17.09348 # 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 0.731145 0.710192 -0.191071 2 6 0 0.731136 -0.710214 -0.191023 3 6 0 1.934396 -1.409818 -0.152605 4 6 0 3.142183 -0.697747 -0.104962 5 6 0 3.142191 0.697702 -0.105010 6 6 0 1.934413 1.409784 -0.152701 7 6 0 -0.619468 1.342564 -0.189789 8 6 0 -0.619484 -1.342569 -0.189698 9 1 0 1.940284 -2.498174 -0.151306 10 1 0 4.084878 -1.242343 -0.064411 11 1 0 4.084893 1.242289 -0.064495 12 1 0 1.940314 2.498141 -0.151476 13 1 0 -0.692857 2.158675 0.557383 14 1 0 -0.692884 -2.158629 0.557530 15 16 0 -1.737607 0.000016 0.155058 16 8 0 -2.064949 0.000066 1.563191 17 8 0 -2.812747 -0.000011 -0.812508 18 1 0 -0.839937 -1.840218 -1.156346 19 1 0 -0.839915 1.840150 -1.156472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420406 0.000000 3 C 2.437978 1.392392 0.000000 4 C 2.793351 2.412614 1.402877 0.000000 5 C 2.412614 2.793351 2.429542 1.395449 0.000000 6 C 1.392392 2.437978 2.819602 2.429542 1.402877 7 C 1.491325 2.457240 3.754891 4.280196 3.817475 8 C 2.457240 1.491325 2.555035 3.817475 4.280196 9 H 3.428879 2.158800 1.088373 2.165236 3.414725 10 H 3.882778 3.398055 2.158796 1.089451 2.157332 11 H 3.398055 3.882778 3.415564 2.157332 1.089451 12 H 2.158800 3.428879 3.907963 3.414725 2.165236 13 H 2.164733 3.289133 4.487838 4.827565 4.157019 14 H 3.289133 2.164733 2.822695 4.157019 4.827565 15 S 2.592082 2.592082 3.945364 4.936277 4.936277 16 O 3.376367 3.376367 4.574548 5.512159 5.512159 17 O 3.667389 3.667389 4.995838 6.037271 6.037271 18 H 3.147165 2.162645 2.981554 4.274100 4.837736 19 H 2.162645 3.147165 4.389401 4.837736 4.274100 6 7 8 9 10 6 C 0.000000 7 C 2.555035 0.000000 8 C 3.754891 2.685133 0.000000 9 H 3.907963 4.615743 2.808791 0.000000 10 H 3.415564 5.369202 4.707097 2.486754 0.000000 11 H 2.158796 4.707097 5.369202 4.312534 2.484632 12 H 1.088373 2.808791 4.615742 4.996315 4.312534 13 H 2.822695 1.108914 3.580813 5.396473 5.897483 14 H 4.487838 3.580813 1.108914 2.747965 4.904426 15 S 3.945364 1.780896 1.780896 4.456646 5.957596 16 O 4.574548 2.639064 2.639064 5.022210 6.481747 17 O 4.995838 2.645895 2.645895 5.410112 7.048423 18 H 4.389401 3.333608 1.109353 3.028637 5.079723 19 H 2.981555 1.109353 3.333608 5.249849 5.911679 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.904426 2.747965 0.000000 14 H 5.897483 5.396473 4.317304 0.000000 15 S 5.957596 4.456646 2.431702 2.431702 0.000000 16 O 6.481747 5.022210 2.748432 2.748432 1.445681 17 O 7.048423 5.410112 3.321213 3.321213 1.446413 18 H 5.911679 5.249850 4.353119 1.749395 2.431472 19 H 5.079723 3.028637 1.749395 4.353119 2.431472 16 17 18 19 16 O 0.000000 17 O 2.490612 0.000000 18 H 3.504738 2.719663 0.000000 19 H 3.504738 2.719663 3.680368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196565 0.6828983 0.6068497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3598889876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.100420988993 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-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 0.000062795 0.000008669 0.000303564 2 6 0.000062795 -0.000008649 0.000303564 3 6 0.000069730 0.000022730 -0.000076389 4 6 0.000069950 -0.000009549 -0.000486630 5 6 0.000069951 0.000009515 -0.000486633 6 6 0.000069730 -0.000022736 -0.000076388 7 6 0.000060581 0.000039832 0.000593279 8 6 0.000060580 -0.000039792 0.000593281 9 1 0.000005541 0.000002004 -0.000006815 10 1 -0.000003658 0.000003427 -0.000069027 11 1 -0.000003659 -0.000003431 -0.000069027 12 1 0.000005541 -0.000002005 -0.000006815 13 1 0.000011482 -0.000041720 0.000064104 14 1 0.000011483 0.000041724 0.000064101 15 16 -0.000186975 0.000000003 0.000087429 16 8 -0.001030285 -0.000000003 -0.000254143 17 8 0.000641452 -0.000000025 -0.000654664 18 1 0.000011483 -0.000027714 0.000088606 19 1 0.000011483 0.000027719 0.000088604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030285 RMS 0.000246404 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 = 0.017244903 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 17.33774 # 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 0.732140 0.710135 -0.184868 2 6 0 0.732131 -0.710156 -0.184820 3 6 0 1.935717 -1.409739 -0.154181 4 6 0 3.143807 -0.697763 -0.114901 5 6 0 3.143815 0.697717 -0.114948 6 6 0 1.935734 1.409705 -0.154277 7 6 0 -0.618041 1.343217 -0.177628 8 6 0 -0.618057 -1.343222 -0.177536 9 1 0 1.941560 -2.498100 -0.152984 10 1 0 4.086764 -1.242361 -0.081068 11 1 0 4.086779 1.242306 -0.081153 12 1 0 1.941590 2.498066 -0.153154 13 1 0 -0.690262 2.152879 0.576773 14 1 0 -0.690288 -2.152831 0.576920 15 16 0 -1.738691 0.000016 0.155638 16 8 0 -2.080943 0.000066 1.560269 17 8 0 -2.803595 -0.000011 -0.823245 18 1 0 -0.838112 -1.849711 -1.139756 19 1 0 -0.838090 1.849644 -1.139882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420291 0.000000 3 C 2.437910 1.392470 0.000000 4 C 2.793422 2.412721 1.402830 0.000000 5 C 2.412721 2.793422 2.429487 1.395480 0.000000 6 C 1.392470 2.437910 2.819443 2.429487 1.402830 7 C 1.491252 2.457511 3.755129 4.280307 3.817350 8 C 2.457511 1.491252 2.554747 3.817350 4.280307 9 H 3.428773 2.158813 1.088378 2.165193 3.414691 10 H 3.882850 3.398171 2.158788 1.089450 2.157361 11 H 3.398171 3.882850 3.415515 2.157361 1.089450 12 H 2.158813 3.428773 3.907810 3.414691 2.165193 13 H 2.164448 3.286365 4.485789 4.827489 4.158861 14 H 3.286365 2.164448 2.825349 4.158861 4.827489 15 S 2.593302 2.593302 3.947742 4.939521 4.939521 16 O 3.385725 3.385725 4.589166 5.530928 5.530928 17 O 3.662411 3.662411 4.989595 6.029942 6.029942 18 H 3.151240 2.162441 2.976418 4.270010 4.836876 19 H 2.162441 3.151240 4.391945 4.836875 4.270010 6 7 8 9 10 6 C 0.000000 7 C 2.554747 0.000000 8 C 3.755129 2.686439 0.000000 9 H 3.907810 4.616046 2.808200 0.000000 10 H 3.415515 5.369332 4.706891 2.486756 0.000000 11 H 2.158788 4.706891 5.369332 4.312513 2.484668 12 H 1.088378 2.808200 4.616046 4.996167 4.312513 13 H 2.825349 1.109003 3.577277 5.393574 5.897490 14 H 4.485789 3.577277 1.109003 2.752925 4.907355 15 S 3.947742 1.780762 1.780762 4.458708 5.961162 16 O 4.589166 2.639019 2.639019 5.035533 6.502170 17 O 4.989595 2.645323 2.645323 5.404276 7.040690 18 H 4.391946 3.341993 1.109424 3.020050 5.073864 19 H 2.976418 1.109424 3.341992 5.253884 5.910649 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 4.907355 2.752925 0.000000 14 H 5.897490 5.393574 4.305709 0.000000 15 S 5.961162 4.458708 2.431332 2.431332 0.000000 16 O 6.502170 5.035533 2.745152 2.745152 1.445726 17 O 7.040690 5.404276 3.325832 3.325832 1.446455 18 H 5.910649 5.253884 4.357643 1.749488 2.431168 19 H 5.073864 3.020050 1.749488 4.357643 2.431168 16 17 18 19 16 O 0.000000 17 O 2.490655 0.000000 18 H 3.500919 2.717479 0.000000 19 H 3.500919 2.717479 3.699355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204667 0.6821960 0.6061684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3193513223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.100545948335 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058883 0.000009050 0.000285100 2 6 0.000058883 -0.000009032 0.000285102 3 6 0.000062345 0.000022285 -0.000072499 4 6 0.000058969 -0.000009404 -0.000457920 5 6 0.000058970 0.000009372 -0.000457920 6 6 0.000062345 -0.000022291 -0.000072499 7 6 0.000056083 0.000036756 0.000561226 8 6 0.000056083 -0.000036719 0.000561228 9 1 0.000004945 0.000001968 -0.000006455 10 1 -0.000004772 0.000003406 -0.000064858 11 1 -0.000004772 -0.000003410 -0.000064858 12 1 0.000004945 -0.000001969 -0.000006456 13 1 0.000010856 -0.000041072 0.000059269 14 1 0.000010856 0.000041075 0.000059265 15 16 -0.000171504 0.000000004 0.000082453 16 8 -0.000964346 -0.000000003 -0.000254022 17 8 0.000619290 -0.000000025 -0.000607245 18 1 0.000010971 -0.000025048 0.000085545 19 1 0.000010971 0.000025055 0.000085544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964346 RMS 0.000232181 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 = 0.018453566 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 17.58200 # 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 0.733115 0.710080 -0.178685 2 6 0 0.733107 -0.710101 -0.178636 3 6 0 1.936964 -1.409663 -0.155767 4 6 0 3.145297 -0.697778 -0.124825 5 6 0 3.145306 0.697731 -0.124873 6 6 0 1.936981 1.409629 -0.155863 7 6 0 -0.616624 1.343843 -0.165423 8 6 0 -0.616640 -1.343847 -0.165332 9 1 0 1.942763 -2.498030 -0.154670 10 1 0 4.088469 -1.242379 -0.097689 11 1 0 4.088484 1.242322 -0.097773 12 1 0 1.942793 2.497996 -0.154840 13 1 0 -0.687670 2.146940 0.596198 14 1 0 -0.687696 -2.146891 0.596344 15 16 0 -1.739716 0.000016 0.156215 16 8 0 -2.096853 0.000066 1.557183 17 8 0 -2.794253 -0.000011 -0.833883 18 1 0 -0.836321 -1.859186 -1.123005 19 1 0 -0.836298 1.859120 -1.123132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420181 0.000000 3 C 2.437845 1.392545 0.000000 4 C 2.793490 2.412822 1.402785 0.000000 5 C 2.412822 2.793490 2.429435 1.395510 0.000000 6 C 1.392545 2.437845 2.819291 2.429435 1.402785 7 C 1.491183 2.457770 3.755356 4.280410 3.817226 8 C 2.457770 1.491183 2.554470 3.817226 4.280410 9 H 3.428672 2.158827 1.088383 2.165153 3.414658 10 H 3.882918 3.398283 2.158779 1.089449 2.157388 11 H 3.398283 3.882918 3.415469 2.157388 1.089449 12 H 2.158827 3.428672 3.907663 3.414658 2.165153 13 H 2.164172 3.283544 4.483702 4.827415 4.160751 14 H 3.283543 2.164172 2.828076 4.160751 4.827415 15 S 2.594464 2.594464 3.950000 4.942596 4.942596 16 O 3.395008 3.395008 4.603609 5.549440 5.549440 17 O 3.657299 3.657299 4.983108 6.022283 6.022283 18 H 3.155313 2.162252 2.971318 4.265971 4.836057 19 H 2.162251 3.155313 4.394510 4.836057 4.265971 6 7 8 9 10 6 C 0.000000 7 C 2.554470 0.000000 8 C 3.755356 2.687690 0.000000 9 H 3.907663 4.616336 2.807631 0.000000 10 H 3.415469 5.369453 4.706689 2.486757 0.000000 11 H 2.158779 4.706689 5.369453 4.312493 2.484701 12 H 1.088383 2.807631 4.616336 4.996026 4.312493 13 H 2.828076 1.109090 3.573593 5.390615 5.897496 14 H 4.483702 3.573593 1.109090 2.758012 4.910353 15 S 3.950000 1.780634 1.780634 4.460665 5.964541 16 O 4.603609 2.638975 2.638975 5.048705 6.522306 17 O 4.983109 2.644778 2.644778 5.398216 7.032589 18 H 4.394510 3.350317 1.109492 3.011494 5.068064 19 H 2.971318 1.109492 3.350317 5.257932 5.909666 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.910353 2.758012 0.000000 14 H 5.897496 5.390615 4.293832 0.000000 15 S 5.964541 4.460665 2.430981 2.430982 0.000000 16 O 6.522306 5.048705 2.741963 2.741963 1.445773 17 O 7.032589 5.398216 3.330499 3.330499 1.446493 18 H 5.909666 5.257932 4.361973 1.749578 2.430876 19 H 5.068064 3.011494 1.749578 4.361973 2.430876 16 17 18 19 16 O 0.000000 17 O 2.490695 0.000000 18 H 3.497023 2.715441 0.000000 19 H 3.497023 2.715441 3.718306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212261 0.6815307 0.6055230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2809246299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.100663577659 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 0.000055091 0.000009366 0.000267114 2 6 0.000055091 -0.000009347 0.000267111 3 6 0.000055471 0.000021864 -0.000068590 4 6 0.000048790 -0.000009313 -0.000429797 5 6 0.000048791 0.000009283 -0.000429798 6 6 0.000055470 -0.000021869 -0.000068586 7 6 0.000051709 0.000033828 0.000529459 8 6 0.000051709 -0.000033792 0.000529460 9 1 0.000004388 0.000001935 -0.000006096 10 1 -0.000005794 0.000003385 -0.000060781 11 1 -0.000005794 -0.000003390 -0.000060781 12 1 0.000004388 -0.000001935 -0.000006095 13 1 0.000010233 -0.000040364 0.000054479 14 1 0.000010234 0.000040369 0.000054478 15 16 -0.000157035 0.000000003 0.000077564 16 8 -0.000899921 -0.000000005 -0.000252861 17 8 0.000596213 -0.000000021 -0.000561183 18 1 0.000010482 -0.000022411 0.000082453 19 1 0.000010483 0.000022414 0.000082451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899921 RMS 0.000218240 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 = 0.019777535 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 17.82627 # 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 0.734071 0.710027 -0.172520 2 6 0 0.734062 -0.710048 -0.172472 3 6 0 1.938137 -1.409591 -0.157363 4 6 0 3.146655 -0.697793 -0.134735 5 6 0 3.146663 0.697746 -0.134782 6 6 0 1.938154 1.409556 -0.157458 7 6 0 -0.615216 1.344441 -0.153178 8 6 0 -0.615232 -1.344444 -0.153087 9 1 0 1.943892 -2.497963 -0.156364 10 1 0 4.089992 -1.242395 -0.114273 11 1 0 4.090007 1.242338 -0.114357 12 1 0 1.943922 2.497929 -0.156534 13 1 0 -0.685081 2.140861 0.615650 14 1 0 -0.685107 -2.140811 0.615796 15 16 0 -1.740682 0.000016 0.156789 16 8 0 -2.112678 0.000066 1.553934 17 8 0 -2.784720 -0.000012 -0.844422 18 1 0 -0.834562 -1.868638 -1.106097 19 1 0 -0.834539 1.868573 -1.106224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420075 0.000000 3 C 2.437783 1.392617 0.000000 4 C 2.793554 2.412919 1.402742 0.000000 5 C 2.412919 2.793554 2.429385 1.395538 0.000000 6 C 1.392617 2.437783 2.819147 2.429385 1.402742 7 C 1.491117 2.458017 3.755571 4.280506 3.817105 8 C 2.458017 1.491117 2.554204 3.817105 4.280506 9 H 3.428575 2.158839 1.088388 2.165114 3.414627 10 H 3.882983 3.398389 2.158771 1.089448 2.157414 11 H 3.398389 3.882983 3.415424 2.157414 1.089448 12 H 2.158839 3.428575 3.907524 3.414627 2.165114 13 H 2.163906 3.280669 4.481577 4.827342 4.162691 14 H 3.280669 2.163906 2.830877 4.162691 4.827342 15 S 2.595566 2.595566 3.952137 4.945501 4.945501 16 O 3.404214 3.404214 4.617875 5.567692 5.567692 17 O 3.652054 3.652054 4.976378 6.014296 6.014296 18 H 3.159381 2.162075 2.966256 4.261984 4.835280 19 H 2.162075 3.159381 4.397093 4.835279 4.261984 6 7 8 9 10 6 C 0.000000 7 C 2.554204 0.000000 8 C 3.755571 2.688884 0.000000 9 H 3.907524 4.616612 2.807086 0.000000 10 H 3.415424 5.369564 4.706491 2.486759 0.000000 11 H 2.158771 4.706491 5.369564 4.312473 2.484733 12 H 1.088388 2.807086 4.616612 4.995892 4.312473 13 H 2.830877 1.109173 3.569760 5.387596 5.897503 14 H 4.481576 3.569760 1.109173 2.763227 4.913423 15 S 3.952137 1.780514 1.780514 4.462516 5.967732 16 O 4.617875 2.638934 2.638934 5.061722 6.542152 17 O 4.976378 2.644261 2.644261 5.391934 7.024123 18 H 4.397093 3.358577 1.109555 3.002973 5.062324 19 H 2.966256 1.109555 3.358577 5.261991 5.908731 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.913423 2.763227 0.000000 14 H 5.897502 5.387596 4.281672 0.000000 15 S 5.967732 4.462516 2.430651 2.430651 0.000000 16 O 6.542151 5.061722 2.738872 2.738871 1.445820 17 O 7.024123 5.391934 3.335211 3.335211 1.446527 18 H 5.908731 5.261991 4.366101 1.749665 2.430597 19 H 5.062324 3.002973 1.749665 4.366101 2.430597 16 17 18 19 16 O 0.000000 17 O 2.490733 0.000000 18 H 3.493050 2.713550 0.000000 19 H 3.493050 2.713550 3.737211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219360 0.6809025 0.6049134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2446069818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000153 0.000000 0.000408 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) = -0.100774007837 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-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 0.000051447 0.000009679 0.000249573 2 6 0.000051447 -0.000009664 0.000249578 3 6 0.000049031 0.000021462 -0.000064664 4 6 0.000039423 -0.000009207 -0.000402229 5 6 0.000039423 0.000009179 -0.000402233 6 6 0.000049032 -0.000021467 -0.000064669 7 6 0.000047448 0.000031034 0.000497973 8 6 0.000047448 -0.000031001 0.000497976 9 1 0.000003868 0.000001902 -0.000005736 10 1 -0.000006726 0.000003367 -0.000056792 11 1 -0.000006726 -0.000003370 -0.000056794 12 1 0.000003869 -0.000001903 -0.000005740 13 1 0.000009616 -0.000039601 0.000049742 14 1 0.000009615 0.000039601 0.000049734 15 16 -0.000143527 0.000000004 0.000072747 16 8 -0.000836978 -0.000000004 -0.000250701 17 8 0.000572256 -0.000000022 -0.000516424 18 1 0.000010018 -0.000019800 0.000079329 19 1 0.000010017 0.000019811 0.000079330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836978 RMS 0.000204568 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 = 0.021247603 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 18.07053 # 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 0.735006 0.709978 -0.166373 2 6 0 0.734997 -0.709998 -0.166325 3 6 0 1.939234 -1.409522 -0.158966 4 6 0 3.147879 -0.697807 -0.144630 5 6 0 3.147888 0.697759 -0.144678 6 6 0 1.939251 1.409488 -0.159062 7 6 0 -0.613819 1.345009 -0.140894 8 6 0 -0.613835 -1.345011 -0.140803 9 1 0 1.944947 -2.497899 -0.158064 10 1 0 4.091336 -1.242410 -0.130821 11 1 0 4.091351 1.242352 -0.130906 12 1 0 1.944977 2.497865 -0.158234 13 1 0 -0.682498 2.134641 0.635124 14 1 0 -0.682524 -2.134590 0.635269 15 16 0 -1.741589 0.000016 0.157361 16 8 0 -2.128415 0.000066 1.550522 17 8 0 -2.774999 -0.000012 -0.854858 18 1 0 -0.832834 -1.878061 -1.089034 19 1 0 -0.832812 1.877997 -1.089162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419975 0.000000 3 C 2.437724 1.392686 0.000000 4 C 2.793615 2.413010 1.402700 0.000000 5 C 2.413010 2.793615 2.429338 1.395566 0.000000 6 C 1.392686 2.437724 2.819011 2.429338 1.402700 7 C 1.491054 2.458253 3.755776 4.280594 3.816986 8 C 2.458253 1.491054 2.553949 3.816986 4.280594 9 H 3.428484 2.158851 1.088392 2.165077 3.414598 10 H 3.883044 3.398489 2.158764 1.089447 2.157439 11 H 3.398489 3.883044 3.415382 2.157439 1.089447 12 H 2.158851 3.428484 3.907392 3.414598 2.165077 13 H 2.163650 3.277741 4.479414 4.827273 4.164682 14 H 3.277741 2.163650 2.833751 4.164682 4.827273 15 S 2.596608 2.596608 3.954152 4.948238 4.948238 16 O 3.413339 3.413339 4.631960 5.585682 5.585682 17 O 3.646675 3.646675 4.969405 6.005983 6.005983 18 H 3.163443 2.161912 2.961236 4.258049 4.834543 19 H 2.161912 3.163443 4.399692 4.834543 4.258049 6 7 8 9 10 6 C 0.000000 7 C 2.553949 0.000000 8 C 3.755776 2.690020 0.000000 9 H 3.907392 4.616874 2.806566 0.000000 10 H 3.415382 5.369667 4.706300 2.486761 0.000000 11 H 2.158764 4.706300 5.369667 4.312455 2.484762 12 H 1.088392 2.806566 4.616874 4.995764 4.312455 13 H 2.833751 1.109252 3.565776 5.384519 5.897511 14 H 4.479415 3.565776 1.109252 2.768569 4.916565 15 S 3.954152 1.780401 1.780401 4.464261 5.970736 16 O 4.631960 2.638894 2.638895 5.074581 6.561704 17 O 4.969405 2.643772 2.643772 5.385430 7.015293 18 H 4.399692 3.366767 1.109615 2.994491 5.056647 19 H 2.961236 1.109615 3.366767 5.266057 5.907841 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 4.916565 2.768569 0.000000 14 H 5.897511 5.384519 4.269231 0.000000 15 S 5.970736 4.464261 2.430341 2.430341 0.000000 16 O 6.561704 5.074581 2.735881 2.735881 1.445867 17 O 7.015293 5.385430 3.339964 3.339963 1.446556 18 H 5.907841 5.266057 4.370023 1.749749 2.430331 19 H 5.056647 2.994490 1.749749 4.370024 2.430331 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 3.489004 2.711810 0.000000 19 H 3.489004 2.711810 3.756059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5225977 0.6803111 0.6043396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2103971803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.100877363780 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047957 0.000009997 0.000232457 2 6 0.000047956 -0.000009979 0.000232457 3 6 0.000043014 0.000021086 -0.000060732 4 6 0.000030842 -0.000009092 -0.000375210 5 6 0.000030843 0.000009065 -0.000375202 6 6 0.000043012 -0.000021090 -0.000060721 7 6 0.000043296 0.000028374 0.000466762 8 6 0.000043295 -0.000028341 0.000466764 9 1 0.000003386 0.000001873 -0.000005383 10 1 -0.000007573 0.000003348 -0.000052891 11 1 -0.000007574 -0.000003352 -0.000052888 12 1 0.000003385 -0.000001873 -0.000005377 13 1 0.000009003 -0.000038772 0.000045045 14 1 0.000009006 0.000038778 0.000045050 15 16 -0.000130967 0.000000002 0.000068010 16 8 -0.000775481 -0.000000002 -0.000247555 17 8 0.000547452 -0.000000019 -0.000472941 18 1 0.000009573 -0.000017234 0.000076179 19 1 0.000009576 0.000017231 0.000076176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775481 RMS 0.000191155 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 = 0.022890302 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 18.31480 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735921 0.709931 -0.160243 2 6 0 0.735912 -0.709950 -0.160195 3 6 0 1.940256 -1.409458 -0.160577 4 6 0 3.148971 -0.697821 -0.154511 5 6 0 3.148980 0.697772 -0.154558 6 6 0 1.940273 1.409424 -0.160673 7 6 0 -0.612432 1.345547 -0.128574 8 6 0 -0.612449 -1.345549 -0.128482 9 1 0 1.945928 -2.497839 -0.159771 10 1 0 4.092500 -1.242425 -0.147336 11 1 0 4.092515 1.242365 -0.147420 12 1 0 1.945958 2.497805 -0.159940 13 1 0 -0.679922 2.128282 0.654612 14 1 0 -0.679947 -2.128229 0.654758 15 16 0 -1.742438 0.000016 0.157930 16 8 0 -2.144060 0.000066 1.546947 17 8 0 -2.765092 -0.000013 -0.865191 18 1 0 -0.831138 -1.887451 -1.071820 19 1 0 -0.831115 1.887388 -1.071949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419881 0.000000 3 C 2.437669 1.392751 0.000000 4 C 2.793673 2.413096 1.402661 0.000000 5 C 2.413096 2.793673 2.429293 1.395592 0.000000 6 C 1.392751 2.437669 2.818882 2.429293 1.402661 7 C 1.490995 2.458476 3.755968 4.280675 3.816871 8 C 2.458476 1.490995 2.553706 3.816871 4.280675 9 H 3.428397 2.158862 1.088396 2.165042 3.414570 10 H 3.883102 3.398584 2.158756 1.089446 2.157463 11 H 3.398584 3.883102 3.415341 2.157463 1.089446 12 H 2.158862 3.428397 3.907267 3.414570 2.165042 13 H 2.163404 3.274761 4.477217 4.827210 4.166725 14 H 3.274760 2.163404 2.836700 4.166725 4.827210 15 S 2.597590 2.597590 3.956046 4.950805 4.950805 16 O 3.422381 3.422381 4.645862 5.603408 5.603408 17 O 3.641162 3.641162 4.962189 5.997345 5.997345 18 H 3.167497 2.161762 2.956259 4.254168 4.833847 19 H 2.161762 3.167496 4.402305 4.833847 4.254168 6 7 8 9 10 6 C 0.000000 7 C 2.553706 0.000000 8 C 3.755968 2.691096 0.000000 9 H 3.907267 4.617121 2.806073 0.000000 10 H 3.415341 5.369761 4.706116 2.486763 0.000000 11 H 2.158756 4.706116 5.369761 4.312438 2.484790 12 H 1.088396 2.806073 4.617121 4.995644 4.312438 13 H 2.836700 1.109328 3.561641 5.381385 5.897524 14 H 4.477216 3.561641 1.109328 2.774039 4.919782 15 S 3.956046 1.780295 1.780295 4.465899 5.973553 16 O 4.645862 2.638859 2.638859 5.087280 6.580961 17 O 4.962189 2.643309 2.643309 5.378705 7.006102 18 H 4.402305 3.374881 1.109671 2.986051 5.051033 19 H 2.956259 1.109671 3.374881 5.270128 5.906997 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 4.919782 2.774038 0.000000 14 H 5.897524 5.381385 4.256511 0.000000 15 S 5.973553 4.465899 2.430051 2.430051 0.000000 16 O 6.580961 5.087280 2.732996 2.732996 1.445915 17 O 7.006102 5.378705 3.344753 3.344754 1.446582 18 H 5.906998 5.270129 4.373733 1.749829 2.430079 19 H 5.051033 2.986052 1.749829 4.373733 2.430079 16 17 18 19 16 O 0.000000 17 O 2.490802 0.000000 18 H 3.484885 2.710221 0.000000 19 H 3.484885 2.710221 3.774839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232125 0.6797566 0.6038014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1782950878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.100973764227 A.U. after 12 cycles NFock= 11 Conv=0.72D-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= 31 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 0.000044572 0.000010231 0.000215748 2 6 0.000044573 -0.000010220 0.000215740 3 6 0.000037504 0.000020731 -0.000056782 4 6 0.000022977 -0.000009046 -0.000348680 5 6 0.000022976 0.000009022 -0.000348697 6 6 0.000037506 -0.000020737 -0.000056793 7 6 0.000039253 0.000025863 0.000435816 8 6 0.000039254 -0.000025836 0.000435815 9 1 0.000002937 0.000001845 -0.000005021 10 1 -0.000008338 0.000003332 -0.000049064 11 1 -0.000008338 -0.000003334 -0.000049069 12 1 0.000002938 -0.000001845 -0.000005028 13 1 0.000008400 -0.000037891 0.000040414 14 1 0.000008398 0.000037891 0.000040402 15 16 -0.000119279 0.000000005 0.000063387 16 8 -0.000715403 -0.000000011 -0.000243431 17 8 0.000521768 -0.000000016 -0.000430746 18 1 0.000009153 -0.000014688 0.000072993 19 1 0.000009150 0.000014703 0.000072994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715403 RMS 0.000177988 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 = 0.024735375 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 18.55907 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736814 0.709886 -0.154128 2 6 0 0.736805 -0.709906 -0.154080 3 6 0 1.941203 -1.409398 -0.162195 4 6 0 3.149930 -0.697833 -0.164378 5 6 0 3.149939 0.697784 -0.164425 6 6 0 1.941220 1.409363 -0.162291 7 6 0 -0.611056 1.346054 -0.116219 8 6 0 -0.611073 -1.346055 -0.116127 9 1 0 1.946835 -2.497783 -0.161481 10 1 0 4.093485 -1.242438 -0.163817 11 1 0 4.093500 1.242378 -0.163902 12 1 0 1.946865 2.497749 -0.161652 13 1 0 -0.677354 2.121783 0.674110 14 1 0 -0.677380 -2.121729 0.674254 15 16 0 -1.743227 0.000016 0.158496 16 8 0 -2.159611 0.000065 1.543209 17 8 0 -2.755000 -0.000013 -0.875418 18 1 0 -0.829471 -1.896801 -1.054458 19 1 0 -0.829448 1.896740 -1.054586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419792 0.000000 3 C 2.437618 1.392813 0.000000 4 C 2.793727 2.413177 1.402623 0.000000 5 C 2.413177 2.793727 2.429251 1.395617 0.000000 6 C 1.392813 2.437618 2.818761 2.429251 1.402623 7 C 1.490940 2.458686 3.756149 4.280750 3.816761 8 C 2.458686 1.490940 2.553477 3.816761 4.280750 9 H 3.428316 2.158873 1.088400 2.165010 3.414545 10 H 3.883156 3.398674 2.158749 1.089445 2.157485 11 H 3.398674 3.883156 3.415304 2.157485 1.089445 12 H 2.158873 3.428316 3.907150 3.414545 2.165010 13 H 2.163169 3.271728 4.474984 4.827152 4.168823 14 H 3.271728 2.163169 2.839724 4.168823 4.827153 15 S 2.598510 2.598510 3.957817 4.953204 4.953204 16 O 3.431338 3.431337 4.659577 5.620867 5.620867 17 O 3.635516 3.635516 4.954732 5.988383 5.988383 18 H 3.171539 2.161625 2.951327 4.250342 4.833191 19 H 2.161625 3.171540 4.404931 4.833191 4.250342 6 7 8 9 10 6 C 0.000000 7 C 2.553477 0.000000 8 C 3.756149 2.692109 0.000000 9 H 3.907150 4.617352 2.805606 0.000000 10 H 3.415303 5.369848 4.705940 2.486765 0.000000 11 H 2.158749 4.705940 5.369848 4.312421 2.484816 12 H 1.088400 2.805606 4.617352 4.995532 4.312421 13 H 2.839724 1.109401 3.557354 5.378194 5.897542 14 H 4.474984 3.557354 1.109401 2.779635 4.923074 15 S 3.957817 1.780196 1.780196 4.467432 5.976185 16 O 4.659577 2.638827 2.638827 5.099815 6.599921 17 O 4.954732 2.642872 2.642872 5.371760 6.996552 18 H 4.404930 3.382914 1.109722 2.977661 5.045486 19 H 2.951327 1.109722 3.382914 5.274203 5.906199 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 4.923074 2.779635 0.000000 14 H 5.897542 5.378194 4.243512 0.000000 15 S 5.976185 4.467432 2.429782 2.429782 0.000000 16 O 6.599921 5.099815 2.730221 2.730221 1.445962 17 O 6.996552 5.371760 3.349577 3.349577 1.446603 18 H 5.906198 5.274203 4.377226 1.749905 2.429840 19 H 5.045486 2.977660 1.749905 4.377226 2.429840 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 3.480697 2.708786 0.000000 19 H 3.480697 2.708786 3.793541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237813 0.6792387 0.6032987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1482969082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.101063321501 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.52D-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 0.000041346 0.000010478 0.000199398 2 6 0.000041345 -0.000010461 0.000199410 3 6 0.000032394 0.000020402 -0.000052847 4 6 0.000015856 -0.000008984 -0.000322664 5 6 0.000015858 0.000008961 -0.000322645 6 6 0.000032391 -0.000020404 -0.000052842 7 6 0.000035304 0.000023491 0.000405125 8 6 0.000035303 -0.000023461 0.000405127 9 1 0.000002525 0.000001818 -0.000004674 10 1 -0.000009023 0.000003314 -0.000045324 11 1 -0.000009024 -0.000003318 -0.000045318 12 1 0.000002524 -0.000001819 -0.000004667 13 1 0.000007800 -0.000036946 0.000035817 14 1 0.000007802 0.000036950 0.000035823 15 16 -0.000108527 -0.000000002 0.000058855 16 8 -0.000656683 0.000000002 -0.000238409 17 8 0.000495311 -0.000000016 -0.000389722 18 1 0.000008748 -0.000012198 0.000069779 19 1 0.000008750 0.000012193 0.000069779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656683 RMS 0.000165057 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 = 0.026838022 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 18.80333 # 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 0.737686 0.709845 -0.148028 2 6 0 0.737677 -0.709864 -0.147980 3 6 0 1.942073 -1.409341 -0.163818 4 6 0 3.150758 -0.697845 -0.174230 5 6 0 3.150766 0.697795 -0.174277 6 6 0 1.942090 1.409306 -0.163914 7 6 0 -0.609691 1.346529 -0.103832 8 6 0 -0.609708 -1.346529 -0.103740 9 1 0 1.947668 -2.497731 -0.163197 10 1 0 4.094291 -1.242451 -0.180266 11 1 0 4.094306 1.242389 -0.180349 12 1 0 1.947698 2.497696 -0.163366 13 1 0 -0.674796 2.115146 0.693609 14 1 0 -0.674822 -2.115091 0.693754 15 16 0 -1.743958 0.000016 0.159058 16 8 0 -2.175065 0.000066 1.539309 17 8 0 -2.744724 -0.000014 -0.885537 18 1 0 -0.827834 -1.906108 -1.036950 19 1 0 -0.827811 1.906047 -1.037080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419708 0.000000 3 C 2.437570 1.392871 0.000000 4 C 2.793777 2.413253 1.402588 0.000000 5 C 2.413253 2.793777 2.429212 1.395641 0.000000 6 C 1.392871 2.437570 2.818648 2.429212 1.402588 7 C 1.490888 2.458883 3.756318 4.280818 3.816655 8 C 2.458883 1.490888 2.553261 3.816655 4.280818 9 H 3.428239 2.158883 1.088404 2.164979 3.414521 10 H 3.883207 3.398757 2.158742 1.089444 2.157506 11 H 3.398757 3.883207 3.415268 2.157506 1.089444 12 H 2.158883 3.428239 3.907041 3.414521 2.164979 13 H 2.162945 3.268644 4.472717 4.827104 4.170975 14 H 3.268644 2.162945 2.842824 4.170975 4.827103 15 S 2.599369 2.599369 3.959465 4.955435 4.955435 16 O 3.440205 3.440205 4.673103 5.638056 5.638056 17 O 3.629738 3.629738 4.947034 5.979099 5.979099 18 H 3.175570 2.161503 2.946442 4.246572 4.832574 19 H 2.161503 3.175570 4.407566 4.832574 4.246572 6 7 8 9 10 6 C 0.000000 7 C 2.553261 0.000000 8 C 3.756318 2.693059 0.000000 9 H 3.907041 4.617569 2.805168 0.000000 10 H 3.415268 5.369927 4.705773 2.486767 0.000000 11 H 2.158742 4.705773 5.369927 4.312406 2.484840 12 H 1.088404 2.805168 4.617569 4.995427 4.312406 13 H 2.842824 1.109469 3.552914 5.374948 5.897568 14 H 4.472717 3.552914 1.109469 2.785359 4.926444 15 S 3.959465 1.780104 1.780104 4.468857 5.978631 16 O 4.673103 2.638801 2.638801 5.112185 6.618581 17 O 4.947034 2.642462 2.642462 5.364597 6.986643 18 H 4.407567 3.390862 1.109770 2.969321 5.040006 19 H 2.946442 1.109770 3.390862 5.278277 5.905443 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 4.926444 2.785359 0.000000 14 H 5.897568 5.374948 4.230237 0.000000 15 S 5.978631 4.468857 2.429533 2.429533 0.000000 16 O 6.618581 5.112185 2.727559 2.727559 1.446010 17 O 6.986643 5.364597 3.354431 3.354431 1.446621 18 H 5.905444 5.278278 4.380496 1.749977 2.429615 19 H 5.040006 2.969322 1.749977 4.380495 2.429615 16 17 18 19 16 O 0.000000 17 O 2.490861 0.000000 18 H 3.476440 2.707506 0.000000 19 H 3.476440 2.707506 3.812155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243055 0.6787574 0.6028315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1204027031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000128 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101146141418 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 0.000038261 0.000010702 0.000183422 2 6 0.000038262 -0.000010693 0.000183413 3 6 0.000027687 0.000020093 -0.000048916 4 6 0.000009452 -0.000008921 -0.000297064 5 6 0.000009452 0.000008901 -0.000297089 6 6 0.000027689 -0.000020097 -0.000048916 7 6 0.000031469 0.000021273 0.000374684 8 6 0.000031469 -0.000021251 0.000374685 9 1 0.000002145 0.000001794 -0.000004311 10 1 -0.000009631 0.000003301 -0.000041642 11 1 -0.000009630 -0.000003302 -0.000041650 12 1 0.000002146 -0.000001794 -0.000004319 13 1 0.000007205 -0.000035946 0.000031292 14 1 0.000007205 0.000035946 0.000031281 15 16 -0.000098657 0.000000009 0.000054382 16 8 -0.000599300 -0.000000013 -0.000232426 17 8 0.000468047 -0.000000015 -0.000349884 18 1 0.000008365 -0.000009726 0.000066529 19 1 0.000008364 0.000009739 0.000066528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599300 RMS 0.000152349 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 = 0.000000012 at pt 64 Maximum DWI gradient std dev = 0.029243870 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 19.04760 # 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 0.738536 0.709806 -0.141941 2 6 0 0.738528 -0.709825 -0.141893 3 6 0 1.942868 -1.409289 -0.165446 4 6 0 3.151453 -0.697857 -0.184068 5 6 0 3.151461 0.697806 -0.184115 6 6 0 1.942885 1.409254 -0.165542 7 6 0 -0.608338 1.346972 -0.091414 8 6 0 -0.608354 -1.346971 -0.091322 9 1 0 1.948426 -2.497682 -0.164915 10 1 0 4.094920 -1.242463 -0.196682 11 1 0 4.094935 1.242400 -0.196767 12 1 0 1.948456 2.497647 -0.165085 13 1 0 -0.672250 2.108373 0.713105 14 1 0 -0.672275 -2.108316 0.713248 15 16 0 -1.744630 0.000016 0.159617 16 8 0 -2.190420 0.000065 1.535245 17 8 0 -2.734266 -0.000014 -0.895547 18 1 0 -0.826224 -1.915365 -1.019301 19 1 0 -0.826201 1.915306 -1.019431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419631 0.000000 3 C 2.437525 1.392925 0.000000 4 C 2.793824 2.413323 1.402555 0.000000 5 C 2.413323 2.793824 2.429176 1.395663 0.000000 6 C 1.392925 2.437525 2.818543 2.429176 1.402555 7 C 1.490840 2.459066 3.756475 4.280880 3.816556 8 C 2.459066 1.490840 2.553059 3.816556 4.280880 9 H 3.428168 2.158892 1.088408 2.164951 3.414500 10 H 3.883254 3.398834 2.158735 1.089443 2.157526 11 H 3.398834 3.883254 3.415235 2.157526 1.089443 12 H 2.158892 3.428168 3.906940 3.414500 2.164951 13 H 2.162732 3.265509 4.470417 4.827063 4.173184 14 H 3.265509 2.162732 2.846000 4.173184 4.827064 15 S 2.600165 2.600165 3.960991 4.957497 4.957497 16 O 3.448981 3.448981 4.686437 5.654974 5.654974 17 O 3.623827 3.623827 4.939097 5.969495 5.969495 18 H 3.179585 2.161394 2.941607 4.242859 4.831995 19 H 2.161394 3.179585 4.410211 4.831996 4.242859 6 7 8 9 10 6 C 0.000000 7 C 2.553059 0.000000 8 C 3.756475 2.693943 0.000000 9 H 3.906940 4.617771 2.804759 0.000000 10 H 3.415235 5.369999 4.705615 2.486770 0.000000 11 H 2.158735 4.705615 5.369999 4.312393 2.484862 12 H 1.088408 2.804759 4.617771 4.995329 4.312393 13 H 2.846000 1.109534 3.548321 5.371647 5.897603 14 H 4.470418 3.548322 1.109534 2.791209 4.929891 15 S 3.960991 1.780019 1.780019 4.470177 5.980891 16 O 4.686437 2.638780 2.638780 5.124385 6.636938 17 O 4.939097 2.642077 2.642077 5.357216 6.976380 18 H 4.410211 3.398719 1.109813 2.961039 5.034596 19 H 2.941607 1.109813 3.398720 5.282349 5.904732 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.929891 2.791210 0.000000 14 H 5.897603 5.371648 4.216689 0.000000 15 S 5.980891 4.470177 2.429304 2.429304 0.000000 16 O 6.636938 5.124386 2.725016 2.725016 1.446057 17 O 6.976380 5.357216 3.359311 3.359310 1.446634 18 H 5.904731 5.282349 4.383538 1.750045 2.429404 19 H 5.034596 2.961038 1.750045 4.383538 2.429404 16 17 18 19 16 O 0.000000 17 O 2.490887 0.000000 18 H 3.472119 2.706383 0.000000 19 H 3.472119 2.706383 3.830671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247860 0.6783127 0.6023998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0946105869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.101222323029 A.U. after 12 cycles NFock= 11 Conv=0.81D-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 0.000035350 0.000010969 0.000167744 2 6 0.000035349 -0.000010955 0.000167752 3 6 0.000023331 0.000019807 -0.000044982 4 6 0.000003769 -0.000008810 -0.000271939 5 6 0.000003770 0.000008792 -0.000271919 6 6 0.000023328 -0.000019810 -0.000044982 7 6 0.000027721 0.000019197 0.000344478 8 6 0.000027719 -0.000019172 0.000344480 9 1 0.000001802 0.000001771 -0.000003964 10 1 -0.000010162 0.000003285 -0.000038045 11 1 -0.000010164 -0.000003288 -0.000038038 12 1 0.000001801 -0.000001771 -0.000003958 13 1 0.000006618 -0.000034882 0.000026803 14 1 0.000006619 0.000034885 0.000026808 15 16 -0.000089626 -0.000000007 0.000049974 16 8 -0.000543210 0.000000005 -0.000225518 17 8 0.000439994 -0.000000011 -0.000311183 18 1 0.000007996 -0.000007314 0.000063245 19 1 0.000007998 0.000007310 0.000063245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543210 RMS 0.000139854 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 = 0.032029425 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 19.29186 # 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 0.739365 0.709770 -0.135866 2 6 0 0.739356 -0.709789 -0.135818 3 6 0 1.943586 -1.409240 -0.167078 4 6 0 3.152016 -0.697868 -0.193892 5 6 0 3.152024 0.697816 -0.193939 6 6 0 1.943603 1.409205 -0.167173 7 6 0 -0.606995 1.347381 -0.078968 8 6 0 -0.607012 -1.347379 -0.078877 9 1 0 1.949109 -2.497637 -0.166636 10 1 0 4.095372 -1.242474 -0.213069 11 1 0 4.095387 1.242409 -0.213153 12 1 0 1.949139 2.497602 -0.166806 13 1 0 -0.669717 2.101464 0.732590 14 1 0 -0.669742 -2.101406 0.732733 15 16 0 -1.745244 0.000016 0.160172 16 8 0 -2.205673 0.000066 1.531019 17 8 0 -2.723628 -0.000014 -0.905447 18 1 0 -0.824641 -1.924569 -1.001514 19 1 0 -0.824618 1.924510 -1.001645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419559 0.000000 3 C 2.437484 1.392975 0.000000 4 C 2.793868 2.413388 1.402524 0.000000 5 C 2.413388 2.793868 2.429142 1.395684 0.000000 6 C 1.392975 2.437484 2.818446 2.429142 1.402524 7 C 1.490795 2.459236 3.756619 4.280936 3.816462 8 C 2.459236 1.490795 2.552872 3.816462 4.280936 9 H 3.428103 2.158901 1.088411 2.164924 3.414480 10 H 3.883298 3.398906 2.158729 1.089442 2.157544 11 H 3.398906 3.883298 3.415204 2.157544 1.089442 12 H 2.158901 3.428103 3.906846 3.414480 2.164924 13 H 2.162530 3.262324 4.468086 4.827035 4.175450 14 H 3.262324 2.162530 2.849252 4.175450 4.827035 15 S 2.600898 2.600898 3.962393 4.959391 4.959391 16 O 3.457663 3.457663 4.699577 5.671618 5.671618 17 O 3.617785 3.617785 4.930922 5.959572 5.959572 18 H 3.183584 2.161298 2.936823 4.239204 4.831454 19 H 2.161298 3.183583 4.412862 4.831454 4.239204 6 7 8 9 10 6 C 0.000000 7 C 2.552872 0.000000 8 C 3.756619 2.694760 0.000000 9 H 3.906846 4.617956 2.804380 0.000000 10 H 3.415204 5.370064 4.705467 2.486772 0.000000 11 H 2.158729 4.705467 5.370064 4.312380 2.484883 12 H 1.088411 2.804380 4.617956 4.995239 4.312380 13 H 2.849252 1.109595 3.543576 5.368295 5.897649 14 H 4.468086 3.543576 1.109595 2.797185 4.933418 15 S 3.962393 1.779941 1.779941 4.471389 5.982966 16 O 4.699576 2.638766 2.638766 5.136415 6.654991 17 O 4.930922 2.641718 2.641718 5.349619 6.965762 18 H 4.412862 3.406482 1.109852 2.952816 5.029257 19 H 2.936823 1.109852 3.406482 5.286416 5.904061 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 4.933418 2.797185 0.000000 14 H 5.897648 5.368294 4.202870 0.000000 15 S 5.982966 4.471389 2.429096 2.429096 0.000000 16 O 6.654991 5.136415 2.722595 2.722595 1.446104 17 O 6.965762 5.349620 3.364212 3.364213 1.446643 18 H 5.904062 5.286416 4.386349 1.750108 2.429208 19 H 5.029257 2.952816 1.750108 4.386349 2.429208 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 3.467735 2.705418 0.000000 19 H 3.467735 2.705418 3.849079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252237 0.6779043 0.6020034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0709176367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.101291958521 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-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=1.38D-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 0.000032564 0.000011189 0.000152391 2 6 0.000032564 -0.000011181 0.000152385 3 6 0.000019395 0.000019545 -0.000041073 4 6 -0.000001251 -0.000008730 -0.000247178 5 6 -0.000001251 0.000008713 -0.000247199 6 6 0.000019397 -0.000019548 -0.000041071 7 6 0.000024069 0.000017270 0.000314489 8 6 0.000024069 -0.000017251 0.000314489 9 1 0.000001486 0.000001751 -0.000003604 10 1 -0.000010625 0.000003272 -0.000034490 11 1 -0.000010623 -0.000003274 -0.000034496 12 1 0.000001487 -0.000001751 -0.000003608 13 1 0.000006036 -0.000033763 0.000022385 14 1 0.000006036 0.000033763 0.000022376 15 16 -0.000081473 0.000000013 0.000045706 16 8 -0.000488343 -0.000000014 -0.000217774 17 8 0.000411175 -0.000000014 -0.000273579 18 1 0.000007646 -0.000004926 0.000059927 19 1 0.000007645 0.000004938 0.000059926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488343 RMS 0.000127564 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 = 0.035299258 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 19.53613 # 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 0.740171 0.709738 -0.129802 2 6 0 0.740162 -0.709755 -0.129754 3 6 0 1.944227 -1.409196 -0.168712 4 6 0 3.152447 -0.697877 -0.203701 5 6 0 3.152456 0.697825 -0.203749 6 6 0 1.944244 1.409161 -0.168808 7 6 0 -0.605665 1.347756 -0.066497 8 6 0 -0.605681 -1.347754 -0.066405 9 1 0 1.949718 -2.497596 -0.168358 10 1 0 4.095647 -1.242483 -0.229426 11 1 0 4.095662 1.242418 -0.229512 12 1 0 1.949748 2.497561 -0.168529 13 1 0 -0.667198 2.094421 0.752059 14 1 0 -0.667224 -2.094362 0.752201 15 16 0 -1.745799 0.000016 0.160723 16 8 0 -2.220821 0.000065 1.526630 17 8 0 -2.712811 -0.000015 -0.915233 18 1 0 -0.823085 -1.933713 -0.983594 19 1 0 -0.823062 1.933656 -0.983725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419493 0.000000 3 C 2.437446 1.393021 0.000000 4 C 2.793907 2.413447 1.402496 0.000000 5 C 2.413447 2.793907 2.429112 1.395703 0.000000 6 C 1.393021 2.437446 2.818357 2.429112 1.402496 7 C 1.490755 2.459392 3.756752 4.280987 3.816375 8 C 2.459392 1.490755 2.552699 3.816375 4.280987 9 H 3.428043 2.158909 1.088414 2.164900 3.414461 10 H 3.883337 3.398972 2.158723 1.089441 2.157560 11 H 3.398972 3.883337 3.415176 2.157560 1.089441 12 H 2.158909 3.428043 3.906761 3.414461 2.164900 13 H 2.162341 3.259090 4.465725 4.827018 4.177775 14 H 3.259090 2.162341 2.852579 4.177775 4.827018 15 S 2.601568 2.601568 3.963672 4.961116 4.961116 16 O 3.466248 3.466248 4.712518 5.687986 5.687986 17 O 3.611611 3.611611 4.922509 5.949331 5.949331 18 H 3.187563 2.161216 2.932092 4.235608 4.830950 19 H 2.161216 3.187563 4.415517 4.830950 4.235608 6 7 8 9 10 6 C 0.000000 7 C 2.552699 0.000000 8 C 3.756752 2.695510 0.000000 9 H 3.906761 4.618126 2.804032 0.000000 10 H 3.415176 5.370123 4.705331 2.486774 0.000000 11 H 2.158723 4.705331 5.370123 4.312368 2.484902 12 H 1.088414 2.804032 4.618126 4.995156 4.312368 13 H 2.852580 1.109652 3.538677 5.364890 5.897706 14 H 4.465725 3.538677 1.109652 2.803286 4.937026 15 S 3.963672 1.779870 1.779870 4.472494 5.984856 16 O 4.712518 2.638760 2.638760 5.148271 6.672737 17 O 4.922508 2.641383 2.641383 5.341808 6.954794 18 H 4.415517 3.414144 1.109886 2.944658 5.023991 19 H 2.932092 1.109886 3.414144 5.290475 5.903433 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 4.937026 2.803286 0.000000 14 H 5.897707 5.364890 4.188784 0.000000 15 S 5.984856 4.472494 2.428907 2.428907 0.000000 16 O 6.672738 5.148271 2.720300 2.720300 1.446150 17 O 6.954794 5.341808 3.369133 3.369133 1.446649 18 H 5.903433 5.290474 4.388924 1.750166 2.429026 19 H 5.023991 2.944657 1.750166 4.388924 2.429026 16 17 18 19 16 O 0.000000 17 O 2.490933 0.000000 18 H 3.463291 2.704612 0.000000 19 H 3.463291 2.704612 3.867369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256197 0.6775324 0.6016423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0493261355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.101355133097 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029920 0.000011403 0.000137294 2 6 0.000029921 -0.000011392 0.000137302 3 6 0.000015842 0.000019304 -0.000037163 4 6 -0.000005611 -0.000008645 -0.000222828 5 6 -0.000005610 0.000008631 -0.000222805 6 6 0.000015840 -0.000019306 -0.000037161 7 6 0.000020513 0.000015508 0.000284699 8 6 0.000020512 -0.000015487 0.000284701 9 1 0.000001207 0.000001731 -0.000003264 10 1 -0.000011013 0.000003259 -0.000031011 11 1 -0.000011015 -0.000003262 -0.000031005 12 1 0.000001206 -0.000001732 -0.000003259 13 1 0.000005464 -0.000032582 0.000018007 14 1 0.000005464 0.000032585 0.000018011 15 16 -0.000074054 -0.000000010 0.000041520 16 8 -0.000434708 0.000000006 -0.000209053 17 8 0.000381508 -0.000000007 -0.000237126 18 1 0.000007306 -0.000002600 0.000056571 19 1 0.000007307 0.000002595 0.000056571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434708 RMS 0.000115464 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 = 0.039173140 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 19.78039 # 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 0.740955 0.709708 -0.123748 2 6 0 0.740946 -0.709725 -0.123700 3 6 0 1.944792 -1.409156 -0.170349 4 6 0 3.152747 -0.697886 -0.213497 5 6 0 3.152755 0.697834 -0.213544 6 6 0 1.944809 1.409121 -0.170444 7 6 0 -0.604346 1.348097 -0.054002 8 6 0 -0.604363 -1.348093 -0.053910 9 1 0 1.950252 -2.497558 -0.170082 10 1 0 4.095745 -1.242492 -0.245756 11 1 0 4.095760 1.242426 -0.245840 12 1 0 1.950282 2.497523 -0.170252 13 1 0 -0.664697 2.087247 0.771504 14 1 0 -0.664722 -2.087187 0.771646 15 16 0 -1.746295 0.000016 0.161270 16 8 0 -2.235862 0.000065 1.522080 17 8 0 -2.701818 -0.000015 -0.924905 18 1 0 -0.821554 -1.942794 -0.965542 19 1 0 -0.821530 1.942738 -0.965675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419433 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793943 2.413501 1.402470 0.000000 5 C 2.413501 2.793943 2.429084 1.395720 0.000000 6 C 1.393063 2.437412 2.818277 2.429084 1.402470 7 C 1.490718 2.459533 3.756872 4.281032 3.816295 8 C 2.459533 1.490718 2.552543 3.816295 4.281032 9 H 3.427988 2.158916 1.088416 2.164878 3.414445 10 H 3.883373 3.399031 2.158718 1.089441 2.157576 11 H 3.399031 3.883373 3.415150 2.157576 1.089441 12 H 2.158916 3.427988 3.906683 3.414445 2.164878 13 H 2.162163 3.255807 4.463334 4.827015 4.180159 14 H 3.255807 2.162163 2.855983 4.180159 4.827015 15 S 2.602174 2.602174 3.964828 4.962674 4.962674 16 O 3.474735 3.474735 4.725260 5.704075 5.704075 17 O 3.605307 3.605307 4.913859 5.938775 5.938775 18 H 3.191522 2.161148 2.927417 4.232072 4.830481 19 H 2.161148 3.191522 4.418175 4.830481 4.232072 6 7 8 9 10 6 C 0.000000 7 C 2.552543 0.000000 8 C 3.756872 2.696190 0.000000 9 H 3.906683 4.618280 2.803716 0.000000 10 H 3.415150 5.370175 4.705206 2.486776 0.000000 11 H 2.158718 4.705206 5.370175 4.312357 2.484918 12 H 1.088416 2.803716 4.618280 4.995082 4.312357 13 H 2.855983 1.109705 3.533626 5.361435 5.897778 14 H 4.463334 3.533626 1.109705 2.809510 4.940714 15 S 3.964828 1.779806 1.779806 4.473492 5.986562 16 O 4.725260 2.638762 2.638762 5.159950 6.690175 17 O 4.913859 2.641072 2.641073 5.333782 6.943475 18 H 4.418175 3.421702 1.109916 2.936568 5.018799 19 H 2.927417 1.109916 3.421702 5.294523 5.902844 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 4.940714 2.809510 0.000000 14 H 5.897778 5.361435 4.174434 0.000000 15 S 5.986562 4.473492 2.428739 2.428739 0.000000 16 O 6.690175 5.159950 2.718134 2.718134 1.446194 17 O 6.943475 5.333782 3.374067 3.374067 1.446651 18 H 5.902844 5.294523 4.391260 1.750220 2.428860 19 H 5.018799 2.936568 1.750220 4.391260 2.428860 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 3.458790 2.703966 0.000000 19 H 3.458790 2.703966 3.885531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259748 0.6771968 0.6013164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0298329824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.101411924749 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=5.77D-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 0.000027410 0.000011603 0.000122445 2 6 0.000027411 -0.000011596 0.000122442 3 6 0.000012665 0.000019089 -0.000033264 4 6 -0.000009326 -0.000008570 -0.000198785 5 6 -0.000009326 0.000008555 -0.000198806 6 6 0.000012668 -0.000019092 -0.000033262 7 6 0.000017049 0.000013899 0.000255098 8 6 0.000017049 -0.000013884 0.000255101 9 1 0.000000957 0.000001714 -0.000002908 10 1 -0.000011334 0.000003249 -0.000027572 11 1 -0.000011333 -0.000003251 -0.000027576 12 1 0.000000958 -0.000001714 -0.000002912 13 1 0.000004898 -0.000031346 0.000013697 14 1 0.000004897 0.000031346 0.000013688 15 16 -0.000067404 0.000000012 0.000037402 16 8 -0.000382244 -0.000000014 -0.000199414 17 8 0.000351042 -0.000000012 -0.000201732 18 1 0.000006982 -0.000000302 0.000053178 19 1 0.000006981 0.000000314 0.000053178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382244 RMS 0.000103552 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 = 0.043863741 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 20.02466 # 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 0.741716 0.709681 -0.117703 2 6 0 0.741708 -0.709698 -0.117654 3 6 0 1.945280 -1.409120 -0.171986 4 6 0 3.152915 -0.697895 -0.223279 5 6 0 3.152924 0.697841 -0.223327 6 6 0 1.945297 1.409085 -0.172082 7 6 0 -0.603040 1.348402 -0.041485 8 6 0 -0.603056 -1.348398 -0.041394 9 1 0 1.950712 -2.497525 -0.171805 10 1 0 4.095667 -1.242501 -0.262058 11 1 0 4.095682 1.242433 -0.262143 12 1 0 1.950742 2.497490 -0.171975 13 1 0 -0.662213 2.079943 0.790921 14 1 0 -0.662238 -2.079881 0.791062 15 16 0 -1.746733 0.000016 0.161813 16 8 0 -2.250793 0.000065 1.517367 17 8 0 -2.690649 -0.000015 -0.934461 18 1 0 -0.820047 -1.951805 -0.947365 19 1 0 -0.820024 1.951751 -0.947498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419380 0.000000 3 C 2.437382 1.393100 0.000000 4 C 2.793975 2.413549 1.402447 0.000000 5 C 2.413549 2.793975 2.429059 1.395736 0.000000 6 C 1.393100 2.437382 2.818205 2.429059 1.402447 7 C 1.490685 2.459659 3.756979 4.281072 3.816223 8 C 2.459659 1.490685 2.552402 3.816223 4.281072 9 H 3.427940 2.158923 1.088419 2.164859 3.414430 10 H 3.883406 3.399084 2.158713 1.089440 2.157589 11 H 3.399084 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427940 3.906614 3.414430 2.164859 13 H 2.161997 3.252476 4.460916 4.827027 4.182603 14 H 3.252476 2.161997 2.859463 4.182603 4.827027 15 S 2.602716 2.602716 3.965859 4.964063 4.964063 16 O 3.483120 3.483120 4.737800 5.719883 5.719884 17 O 3.598874 3.598874 4.904975 5.927905 5.927905 18 H 3.195459 2.161094 2.922799 4.228596 4.830047 19 H 2.161094 3.195459 4.420834 4.830047 4.228596 6 7 8 9 10 6 C 0.000000 7 C 2.552402 0.000000 8 C 3.756979 2.696800 0.000000 9 H 3.906614 4.618418 2.803432 0.000000 10 H 3.415127 5.370221 4.705094 2.486778 0.000000 11 H 2.158713 4.705094 5.370221 4.312348 2.484934 12 H 1.088419 2.803432 4.618418 4.995015 4.312348 13 H 2.859463 1.109754 3.528423 5.357931 5.897865 14 H 4.460916 3.528423 1.109754 2.815856 4.944485 15 S 3.965859 1.779749 1.779749 4.474383 5.988084 16 O 4.737800 2.638774 2.638774 5.171451 6.707301 17 O 4.904975 2.640785 2.640785 5.325545 6.931810 18 H 4.420834 3.429151 1.109942 2.928551 5.013682 19 H 2.922799 1.109942 3.429151 5.298559 5.902295 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 4.944485 2.815856 0.000000 14 H 5.897866 5.357932 4.159825 0.000000 15 S 5.988084 4.474383 2.428592 2.428592 0.000000 16 O 6.707301 5.171451 2.716101 2.716101 1.446238 17 O 6.931810 5.325545 3.379012 3.379012 1.446649 18 H 5.902295 5.298559 4.393352 1.750268 2.428709 19 H 5.013682 2.928550 1.750268 4.393353 2.428709 16 17 18 19 16 O 0.000000 17 O 2.490970 0.000000 18 H 3.454235 2.703480 0.000000 19 H 3.454235 2.703480 3.903556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262897 0.6768974 0.6010258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0124366038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.101462404226 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=1.33D-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 0.000025034 0.000011780 0.000107816 2 6 0.000025032 -0.000011772 0.000107818 3 6 0.000009876 0.000018893 -0.000029385 4 6 -0.000012415 -0.000008496 -0.000175096 5 6 -0.000012414 0.000008485 -0.000175079 6 6 0.000009872 -0.000018896 -0.000029383 7 6 0.000013670 0.000012447 0.000225669 8 6 0.000013669 -0.000012430 0.000225664 9 1 0.000000739 0.000001698 -0.000002567 10 1 -0.000011587 0.000003239 -0.000024190 11 1 -0.000011588 -0.000003241 -0.000024187 12 1 0.000000738 -0.000001699 -0.000002563 13 1 0.000004340 -0.000030046 0.000009428 14 1 0.000004343 0.000030048 0.000009433 15 16 -0.000061530 -0.000000009 0.000033370 16 8 -0.000330900 0.000000005 -0.000188878 17 8 0.000319785 -0.000000004 -0.000167364 18 1 0.000006667 0.000001933 0.000049748 19 1 0.000006668 -0.000001937 0.000049747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330900 RMS 0.000091824 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 = 0.049662612 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 20.26893 # 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 0.742455 0.709658 -0.111665 2 6 0 0.742446 -0.709675 -0.111616 3 6 0 1.945690 -1.409088 -0.173623 4 6 0 3.152952 -0.697902 -0.233048 5 6 0 3.152961 0.697848 -0.233095 6 6 0 1.945707 1.409053 -0.173719 7 6 0 -0.601746 1.348671 -0.028950 8 6 0 -0.601762 -1.348666 -0.028858 9 1 0 1.951096 -2.497496 -0.173527 10 1 0 4.095413 -1.242508 -0.278336 11 1 0 4.095428 1.242439 -0.278420 12 1 0 1.951127 2.497460 -0.173697 13 1 0 -0.659749 2.072512 0.810302 14 1 0 -0.659774 -2.072448 0.810443 15 16 0 -1.747112 0.000016 0.162351 16 8 0 -2.265613 0.000065 1.512494 17 8 0 -2.679308 -0.000016 -0.943899 18 1 0 -0.818564 -1.960744 -0.929066 19 1 0 -0.818540 1.960691 -0.929200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419333 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429037 1.395750 0.000000 6 C 1.393134 2.437355 2.818141 2.429037 1.402426 7 C 1.490656 2.459771 3.757074 4.281107 3.816159 8 C 2.459771 1.490656 2.552278 3.816159 4.281107 9 H 3.427897 2.158928 1.088421 2.164841 3.414417 10 H 3.883434 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883434 3.415107 2.157601 1.089440 12 H 2.158928 3.427897 3.906552 3.414417 2.164841 13 H 2.161843 3.249099 4.458471 4.827055 4.185108 14 H 3.249099 2.161843 2.863019 4.185108 4.827055 15 S 2.603194 2.603194 3.966767 4.965285 4.965285 16 O 3.491401 3.491401 4.750134 5.735409 5.735409 17 O 3.592313 3.592313 4.895857 5.916723 5.916723 18 H 3.199371 2.161054 2.918239 4.225181 4.829648 19 H 2.161053 3.199370 4.423491 4.829647 4.225181 6 7 8 9 10 6 C 0.000000 7 C 2.552278 0.000000 8 C 3.757074 2.697338 0.000000 9 H 3.906552 4.618539 2.803181 0.000000 10 H 3.415107 5.370261 4.704994 2.486780 0.000000 11 H 2.158709 4.704994 5.370261 4.312340 2.484947 12 H 1.088421 2.803181 4.618539 4.994956 4.312340 13 H 2.863019 1.109799 3.523068 5.354381 5.897970 14 H 4.458470 3.523068 1.109799 2.822323 4.948338 15 S 3.966767 1.779699 1.779699 4.475167 5.989421 16 O 4.750134 2.638795 2.638795 5.182771 6.724114 17 O 4.895857 2.640521 2.640521 5.317097 6.919798 18 H 4.423492 3.436488 1.109963 2.920609 5.008641 19 H 2.918239 1.109963 3.436488 5.302580 5.901783 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.948338 2.822323 0.000000 14 H 5.897970 5.354381 4.144960 0.000000 15 S 5.989421 4.475167 2.428464 2.428464 0.000000 16 O 6.724114 5.182770 2.714204 2.714204 1.446281 17 O 6.919798 5.317097 3.383963 3.383964 1.446644 18 H 5.901783 5.302580 4.395199 1.750310 2.428574 19 H 5.008641 2.920610 1.750310 4.395199 2.428574 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 3.449629 2.703154 0.000000 19 H 3.449629 2.703154 3.921435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265652 0.6766343 0.6007702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9971387774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.101506634939 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022795 0.000011956 0.000093391 2 6 0.000022796 -0.000011951 0.000093393 3 6 0.000007436 0.000018721 -0.000025521 4 6 -0.000014876 -0.000008419 -0.000151661 5 6 -0.000014876 0.000008408 -0.000151676 6 6 0.000007439 -0.000018722 -0.000025525 7 6 0.000010385 0.000011171 0.000196375 8 6 0.000010386 -0.000011160 0.000196380 9 1 0.000000547 0.000001685 -0.000002230 10 1 -0.000011778 0.000003231 -0.000020841 11 1 -0.000011776 -0.000003232 -0.000020843 12 1 0.000000549 -0.000001685 -0.000002232 13 1 0.000003797 -0.000028692 0.000005230 14 1 0.000003795 0.000028691 0.000005221 15 16 -0.000056339 0.000000014 0.000029322 16 8 -0.000280685 -0.000000016 -0.000177308 17 8 0.000287684 -0.000000010 -0.000134031 18 1 0.000006361 0.000004135 0.000046276 19 1 0.000006359 -0.000004125 0.000046278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287684 RMS 0.000080280 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 = 0.057017811 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 20.51320 # 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 0.743171 0.709638 -0.105633 2 6 0 0.743162 -0.709654 -0.105584 3 6 0 1.946024 -1.409061 -0.175260 4 6 0 3.152858 -0.697908 -0.242803 5 6 0 3.152867 0.697853 -0.242850 6 6 0 1.946041 1.409025 -0.175356 7 6 0 -0.600465 1.348905 -0.016397 8 6 0 -0.600481 -1.348899 -0.016306 9 1 0 1.951406 -2.497470 -0.175248 10 1 0 4.094984 -1.242514 -0.294588 11 1 0 4.094999 1.242444 -0.294673 12 1 0 1.951436 2.497434 -0.175418 13 1 0 -0.657306 2.064954 0.829643 14 1 0 -0.657331 -2.064890 0.829783 15 16 0 -1.747432 0.000016 0.162885 16 8 0 -2.280317 0.000065 1.507460 17 8 0 -2.667795 -0.000016 -0.953218 18 1 0 -0.817103 -1.969605 -0.910651 19 1 0 -0.817080 1.969553 -0.910784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419292 0.000000 3 C 2.437332 1.393162 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429018 1.395762 0.000000 6 C 1.393162 2.437332 2.818086 2.429018 1.402408 7 C 1.490631 2.459868 3.757155 4.281137 3.816103 8 C 2.459868 1.490631 2.552170 3.816103 4.281137 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399172 2.158705 1.089439 2.157612 11 H 3.399172 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906499 3.414406 2.164826 13 H 2.161703 3.245676 4.456000 4.827101 4.187675 14 H 3.245676 2.161703 2.866650 4.187675 4.827101 15 S 2.603607 2.603607 3.967551 4.966339 4.966340 16 O 3.499577 3.499577 4.762262 5.750650 5.750650 17 O 3.585623 3.585624 4.886507 5.905230 5.905230 18 H 3.203256 2.161027 2.913740 4.221828 4.829281 19 H 2.161027 3.203256 4.426146 4.829281 4.221828 6 7 8 9 10 6 C 0.000000 7 C 2.552170 0.000000 8 C 3.757155 2.697803 0.000000 9 H 3.906499 4.618645 2.802964 0.000000 10 H 3.415089 5.370296 4.704907 2.486782 0.000000 11 H 2.158705 4.704907 5.370296 4.312333 2.484958 12 H 1.088422 2.802964 4.618645 4.994904 4.312333 13 H 2.866650 1.109839 3.517563 5.350785 5.898093 14 H 4.456000 3.517563 1.109839 2.828908 4.952273 15 S 3.967551 1.779657 1.779656 4.475844 5.990575 16 O 4.762262 2.638828 2.638828 5.193907 6.740611 17 O 4.886507 2.640279 2.640279 5.308440 6.907443 18 H 4.426146 3.443708 1.109979 2.912749 5.003678 19 H 2.913740 1.109979 3.443708 5.306583 5.901309 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.952273 2.828909 0.000000 14 H 5.898093 5.350785 4.129844 0.000000 15 S 5.990575 4.475844 2.428355 2.428355 0.000000 16 O 6.740612 5.193907 2.712447 2.712447 1.446322 17 O 6.907443 5.308440 3.388917 3.388917 1.446635 18 H 5.901308 5.306583 4.396797 1.750347 2.428456 19 H 5.003678 2.912748 1.750347 4.396797 2.428456 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 3.444975 2.702989 0.000000 19 H 3.444975 2.702989 3.939158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268017 0.6764073 0.6005498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9839331735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.101544672728 A.U. after 12 cycles NFock= 11 Conv=0.94D-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 0.000020672 0.000012089 0.000079128 2 6 0.000020671 -0.000012082 0.000079127 3 6 0.000005395 0.000018572 -0.000021687 4 6 -0.000016745 -0.000008370 -0.000128511 5 6 -0.000016745 0.000008363 -0.000128499 6 6 0.000005392 -0.000018574 -0.000021675 7 6 0.000007171 0.000010046 0.000167226 8 6 0.000007170 -0.000010034 0.000167225 9 1 0.000000389 0.000001674 -0.000001894 10 1 -0.000011899 0.000003223 -0.000017537 11 1 -0.000011901 -0.000003224 -0.000017535 12 1 0.000000387 -0.000001674 -0.000001892 13 1 0.000003258 -0.000027279 0.000001068 14 1 0.000003260 0.000027280 0.000001074 15 16 -0.000051929 -0.000000011 0.000025439 16 8 -0.000231465 0.000000008 -0.000164940 17 8 0.000254790 -0.000000002 -0.000101647 18 1 0.000006064 0.000006275 0.000042766 19 1 0.000006066 -0.000006279 0.000042765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254790 RMS 0.000068945 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 40 Maximum DWI gradient std dev = 0.066708749 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 20.75747 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 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 0.697466 0.732717 -0.667253 2 6 0 0.697452 -0.732745 -0.667216 3 6 0 1.846413 -1.414270 -0.077470 4 6 0 2.896003 -0.725195 0.426672 5 6 0 2.896016 0.725163 0.426644 6 6 0 1.846445 1.414240 -0.077530 7 6 0 -0.429152 1.421991 -1.023711 8 6 0 -0.429210 -1.421995 -1.023621 9 1 0 1.828388 -2.504150 -0.077754 10 1 0 3.763596 -1.231437 0.848755 11 1 0 3.763618 1.231403 0.848712 12 1 0 1.828443 2.504121 -0.077856 13 1 0 -0.543518 2.476047 -0.798677 14 1 0 -0.543597 -2.476044 -0.798555 15 16 0 -1.775566 -0.000016 0.359347 16 8 0 -1.377422 0.000155 1.724309 17 8 0 -3.084143 -0.000046 -0.202499 18 1 0 -1.142188 -1.089360 -1.772469 19 1 0 -1.142195 1.089332 -1.772478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465462 0.000000 3 C 2.505489 1.460269 0.000000 4 C 2.855826 2.455661 1.353005 0.000000 5 C 2.455665 2.855820 2.435769 1.450358 0.000000 6 C 1.460274 2.505486 2.828510 2.435769 1.353003 7 C 1.368002 2.457481 3.757385 4.215527 3.694027 8 C 2.457475 1.368012 2.464492 3.694039 4.215529 9 H 3.479052 2.182741 1.090029 2.135165 3.438417 10 H 3.944279 3.456602 2.137033 1.089565 2.181549 11 H 3.456606 3.944273 3.396038 2.181547 1.089566 12 H 2.182744 3.479050 3.918433 3.438418 2.135164 13 H 2.143948 3.442911 4.622388 4.855897 4.049370 14 H 3.442910 2.143956 2.712836 4.049383 4.855902 15 S 2.776094 2.776066 3.912756 4.727999 4.728012 16 O 3.249827 3.249867 3.954759 4.524616 4.524582 17 O 3.879885 3.879854 5.130891 6.056718 6.056736 18 H 2.815278 2.175553 3.451133 4.612572 4.943246 19 H 2.175557 2.815293 4.251218 4.943259 4.612581 6 7 8 9 10 6 C 0.000000 7 C 2.464480 0.000000 8 C 3.757383 2.843986 0.000000 9 H 3.918432 4.626651 2.676280 0.000000 10 H 3.396039 5.303389 4.595838 2.494644 0.000000 11 H 2.137032 4.595825 5.303391 4.307878 2.462840 12 H 1.090030 2.676263 4.626646 5.008271 4.307879 13 H 2.712823 1.083861 3.906200 5.563095 5.916984 14 H 4.622390 3.906209 1.083863 2.479246 4.776462 15 S 3.912793 2.397454 2.397353 4.410242 5.695457 16 O 3.954690 3.236116 3.236161 4.449291 5.358496 17 O 5.130937 3.121787 3.121674 5.515347 7.036546 18 H 4.251207 2.715869 1.086165 3.701082 5.563965 19 H 3.451143 1.086161 2.715861 4.960803 6.026908 11 12 13 14 15 11 H 0.000000 12 H 2.494642 0.000000 13 H 4.776447 2.479228 0.000000 14 H 5.916989 5.563095 4.952091 0.000000 15 S 5.695475 4.410299 2.998308 2.998200 0.000000 16 O 5.358445 4.449181 3.631927 3.632034 1.421844 17 O 7.036571 5.515423 3.597394 3.597252 1.424094 18 H 6.026894 4.960793 3.744169 1.797139 2.476384 19 H 5.563975 3.701089 1.797131 3.744163 2.476392 16 17 18 19 16 O 0.000000 17 O 2.574002 0.000000 18 H 3.670127 2.724445 0.000000 19 H 3.670035 2.724470 2.178692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9897442 0.6992203 0.6531535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4138510162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= -0.014221 0.000000 -0.026967 Rot= 0.999997 0.000002 0.002396 0.000001 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376409692865E-02 A.U. after 20 cycles NFock= 19 Conv=0.78D-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=5.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.58D-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= 38 RMS=6.71D-08 Max=8.62D-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 0.000141804 0.000151332 -0.000153419 2 6 0.000134126 -0.000153446 -0.000154959 3 6 -0.000002464 -0.000136530 0.000088378 4 6 0.000055765 0.000016340 0.000114756 5 6 0.000057475 -0.000017265 0.000115397 6 6 -0.000003713 0.000137218 0.000087140 7 6 0.001509544 0.001534563 -0.002373814 8 6 0.001519870 -0.001535059 -0.002377052 9 1 0.000014288 -0.000010756 0.000024818 10 1 0.000000994 0.000009297 0.000013448 11 1 0.000000986 -0.000009182 0.000013499 12 1 0.000014278 0.000010530 0.000024816 13 1 0.000255727 0.000144602 -0.000376853 14 1 0.000254801 -0.000143029 -0.000375711 15 16 -0.003926475 0.000003733 0.004260024 16 8 0.000247362 -0.000001677 0.000984444 17 8 -0.000434835 -0.000000524 -0.000399549 18 1 0.000079643 -0.000105724 0.000243607 19 1 0.000080825 0.000105577 0.000241029 ------------------------------------------------------------------- Cartesian Forces: Max 0.004260024 RMS 0.000994351 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 = 0.000001869 at pt 40 Maximum DWI gradient std dev = 0.048561832 at pt 22 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.24422 # 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 0.696151 0.734882 -0.668841 2 6 0 0.696135 -0.734910 -0.668805 3 6 0 1.847413 -1.414819 -0.076431 4 6 0 2.895819 -0.725982 0.427123 5 6 0 2.895834 0.725950 0.427095 6 6 0 1.847446 1.414790 -0.076493 7 6 0 -0.417653 1.430264 -1.036740 8 6 0 -0.417694 -1.430280 -1.036661 9 1 0 1.829247 -2.504794 -0.076330 10 1 0 3.763837 -1.231086 0.849730 11 1 0 3.763860 1.231052 0.849687 12 1 0 1.829302 2.504765 -0.076434 13 1 0 -0.527120 2.486792 -0.821763 14 1 0 -0.527191 -2.486794 -0.821626 15 16 0 -1.784066 -0.000006 0.368603 16 8 0 -1.376441 0.000147 1.728771 17 8 0 -3.086171 -0.000048 -0.204192 18 1 0 -1.147653 -1.088694 -1.764160 19 1 0 -1.147637 1.088655 -1.764200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469792 0.000000 3 C 2.509496 1.462404 0.000000 4 C 2.858986 2.457590 1.351746 0.000000 5 C 2.457592 2.858983 2.436312 1.451932 0.000000 6 C 1.462405 2.509494 2.829609 2.436313 1.351746 7 C 1.363622 2.462494 3.761279 4.215613 3.690266 8 C 2.462493 1.363624 2.460282 3.690266 4.215611 9 H 3.482883 2.183451 1.090126 2.134295 3.439296 10 H 3.947376 3.458747 2.136401 1.089578 2.182210 11 H 3.458749 3.947374 3.395747 2.182209 1.089578 12 H 2.183452 3.482882 3.919626 3.439296 2.134295 13 H 2.142187 3.449509 4.627796 4.857792 4.046829 14 H 3.449508 2.142190 2.709832 4.046830 4.857790 15 S 2.787082 2.787058 3.922677 4.736221 4.736232 16 O 3.253309 3.253344 3.956529 4.524793 4.524763 17 O 3.880978 3.880944 5.134020 6.058857 6.058876 18 H 2.815097 2.173596 3.453289 4.613345 4.944119 19 H 2.173596 2.815097 4.252795 4.944121 4.613348 6 7 8 9 10 6 C 0.000000 7 C 2.460282 0.000000 8 C 3.761277 2.860544 0.000000 9 H 3.919626 4.632022 2.669374 0.000000 10 H 3.395747 5.303434 4.591660 2.494506 0.000000 11 H 2.136401 4.591660 5.303431 4.307759 2.462138 12 H 1.090127 2.669372 4.632020 5.009560 4.307759 13 H 2.709830 1.083721 3.924489 5.569926 5.918514 14 H 4.627794 3.924489 1.083721 2.471556 4.773170 15 S 3.922707 2.426468 2.426401 4.419045 5.703180 16 O 3.956468 3.257693 3.257750 4.450793 5.358274 17 O 5.134068 3.140051 3.139959 5.518282 7.039092 18 H 4.252795 2.721615 1.085715 3.703517 5.565557 19 H 3.453294 1.085712 2.721611 4.962219 6.027968 11 12 13 14 15 11 H 0.000000 12 H 2.494505 0.000000 13 H 4.773168 2.471551 0.000000 14 H 5.918512 5.569922 4.973587 0.000000 15 S 5.703194 4.419091 3.030025 3.029933 0.000000 16 O 5.358228 4.450693 3.661964 3.662053 1.419936 17 O 7.039119 5.518360 3.621397 3.621258 1.422523 18 H 6.027966 4.962220 3.749304 1.796671 2.477688 19 H 5.565561 3.703523 1.796668 3.749298 2.477715 16 17 18 19 16 O 0.000000 17 O 2.580606 0.000000 18 H 3.665854 2.715972 0.000000 19 H 3.665794 2.716030 2.177349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9743659 0.6971924 0.6516728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1063437676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000253 0.000000 -0.000264 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) = 0.317463904020E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-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=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.37D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.74D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-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 -0.000049072 0.000355976 -0.000337158 2 6 -0.000048771 -0.000356117 -0.000337300 3 6 0.000141089 -0.000160410 0.000195361 4 6 0.000025117 -0.000082559 0.000165128 5 6 0.000025066 0.000082641 0.000164919 6 6 0.000141005 0.000160386 0.000195184 7 6 0.002758249 0.002287669 -0.003686873 8 6 0.002758970 -0.002288923 -0.003688030 9 1 0.000020846 -0.000013893 0.000036142 10 1 0.000002332 0.000010757 0.000025013 11 1 0.000002342 -0.000010742 0.000024977 12 1 0.000020837 0.000013889 0.000036100 13 1 0.000409634 0.000218180 -0.000589782 14 1 0.000409827 -0.000218465 -0.000589898 15 16 -0.006268148 0.000003174 0.006846568 16 8 0.000339962 -0.000001033 0.001657696 17 8 -0.000715534 -0.000000238 -0.000609144 18 1 0.000013306 -0.000083406 0.000245727 19 1 0.000012944 0.000083112 0.000245371 ------------------------------------------------------------------- Cartesian Forces: Max 0.006846568 RMS 0.001593785 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 = 0.000003091 at pt 14 Maximum DWI gradient std dev = 0.029643070 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 = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 0.48841 # 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 0.695193 0.736694 -0.670340 2 6 0 0.695177 -0.736723 -0.670304 3 6 0 1.848333 -1.415265 -0.075547 4 6 0 2.895719 -0.726606 0.427661 5 6 0 2.895734 0.726574 0.427632 6 6 0 1.848365 1.415235 -0.075609 7 6 0 -0.406509 1.438159 -1.049949 8 6 0 -0.406546 -1.438180 -1.049872 9 1 0 1.830045 -2.505317 -0.074868 10 1 0 3.763970 -1.230771 0.850921 11 1 0 3.763993 1.230738 0.850876 12 1 0 1.830100 2.505288 -0.074973 13 1 0 -0.509685 2.497421 -0.846334 14 1 0 -0.509750 -2.497428 -0.846201 15 16 0 -1.792644 -0.000002 0.378011 16 8 0 -1.375596 0.000145 1.733461 17 8 0 -3.088193 -0.000049 -0.205824 18 1 0 -1.151679 -1.088996 -1.757519 19 1 0 -1.151663 1.088953 -1.757560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473417 0.000000 3 C 2.512854 1.464215 0.000000 4 C 2.861673 2.459272 1.350736 0.000000 5 C 2.459273 2.861670 2.436742 1.453180 0.000000 6 C 1.464216 2.512853 2.830500 2.436743 1.350736 7 C 1.360112 2.467378 3.765076 4.215952 3.687059 8 C 2.467377 1.360113 2.456484 3.687058 4.215950 9 H 3.486131 2.184124 1.090206 2.133544 3.439959 10 H 3.950006 3.460593 2.135895 1.089583 2.182706 11 H 3.460594 3.950003 3.395489 2.182706 1.089583 12 H 2.184125 3.486130 3.920595 3.439960 2.133544 13 H 2.140762 3.455772 4.632868 4.859443 4.044226 14 H 3.455772 2.140764 2.706573 4.044225 4.859440 15 S 2.798410 2.798388 3.932607 4.744594 4.744604 16 O 3.257135 3.257170 3.958486 4.525197 4.525168 17 O 3.882342 3.882308 5.137032 6.061056 6.061075 18 H 2.815322 2.171868 3.454787 4.613868 4.944971 19 H 2.171868 2.815321 4.254439 4.944972 4.613871 6 7 8 9 10 6 C 0.000000 7 C 2.456485 0.000000 8 C 3.765075 2.876339 0.000000 9 H 3.920595 4.637236 2.663035 0.000000 10 H 3.395489 5.303715 4.587945 2.494317 0.000000 11 H 2.135894 4.587946 5.303712 4.307582 2.461509 12 H 1.090206 2.663036 4.637235 5.010605 4.307582 13 H 2.706574 1.083577 3.942210 5.576458 5.919815 14 H 4.632866 3.942210 1.083577 2.463667 4.769625 15 S 3.932635 2.455351 2.455295 4.427819 5.710902 16 O 3.958426 3.279388 3.279447 4.452361 5.358093 17 O 5.137080 3.157914 3.157827 5.521103 7.041557 18 H 4.254440 2.728085 1.085319 3.705126 5.566657 19 H 3.454792 1.085317 2.728080 4.963951 6.028992 11 12 13 14 15 11 H 0.000000 12 H 2.494317 0.000000 13 H 4.769626 2.463666 0.000000 14 H 5.919812 5.576455 4.994849 0.000000 15 S 5.710914 4.427861 3.063026 3.062948 0.000000 16 O 5.358049 4.452264 3.693444 3.693537 1.418159 17 O 7.041584 5.521181 3.646411 3.646280 1.421024 18 H 6.028991 4.963955 3.755636 1.796178 2.481377 19 H 5.566661 3.705134 1.796177 3.755630 2.481400 16 17 18 19 16 O 0.000000 17 O 2.587241 0.000000 18 H 3.663783 2.709917 0.000000 19 H 3.663724 2.709974 2.177949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9591480 0.6950824 0.6502012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7943485094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000301 0.000000 -0.000327 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) = 0.237266863644E-02 A.U. after 15 cycles NFock= 14 Conv=0.85D-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=2.09D-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=4.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081040 0.000411910 -0.000430292 2 6 -0.000080889 -0.000412203 -0.000430442 3 6 0.000209274 -0.000147086 0.000221664 4 6 0.000028004 -0.000103952 0.000217220 5 6 0.000027959 0.000104081 0.000217014 6 6 0.000209095 0.000147045 0.000221474 7 6 0.003406644 0.002601598 -0.004505108 8 6 0.003407589 -0.002602866 -0.004505925 9 1 0.000022968 -0.000012936 0.000043214 10 1 0.000000770 0.000010514 0.000036616 11 1 0.000000772 -0.000010488 0.000036577 12 1 0.000022947 0.000012932 0.000043177 13 1 0.000515356 0.000252987 -0.000740434 14 1 0.000515494 -0.000253120 -0.000740515 15 16 -0.007679286 0.000002548 0.008447135 16 8 0.000337341 -0.000000747 0.002131194 17 8 -0.000878011 -0.000000135 -0.000697340 18 1 0.000007511 -0.000089746 0.000217404 19 1 0.000007504 0.000089663 0.000217367 ------------------------------------------------------------------- Cartesian Forces: Max 0.008447135 RMS 0.001949099 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 = 0.000002212 at pt 67 Maximum DWI gradient std dev = 0.016312159 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.73262 # 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 0.738193 -0.671796 2 6 0 0.694549 -0.738223 -0.671761 3 6 0 1.849198 -1.415600 -0.074799 4 6 0 2.895698 -0.727093 0.428293 5 6 0 2.895712 0.727062 0.428264 6 6 0 1.849229 1.415570 -0.074862 7 6 0 -0.395673 1.445548 -1.063363 8 6 0 -0.395708 -1.445572 -1.063288 9 1 0 1.830784 -2.505713 -0.073393 10 1 0 3.764001 -1.230502 0.852337 11 1 0 3.764024 1.230469 0.852291 12 1 0 1.830838 2.505684 -0.073500 13 1 0 -0.491485 2.507676 -0.872182 14 1 0 -0.491547 -2.507688 -0.872051 15 16 0 -1.801285 0.000000 0.387563 16 8 0 -1.374945 0.000143 1.738396 17 8 0 -3.090213 -0.000049 -0.207338 18 1 0 -1.154315 -1.090012 -1.752596 19 1 0 -1.154298 1.089966 -1.752638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476416 0.000000 3 C 2.515632 1.465748 0.000000 4 C 2.863957 2.460752 1.349928 0.000000 5 C 2.460753 2.863954 2.437061 1.454155 0.000000 6 C 1.465749 2.515631 2.831170 2.437061 1.349928 7 C 1.357311 2.472001 3.768669 4.216459 3.684344 8 C 2.472001 1.357312 2.453081 3.684342 4.216457 9 H 3.488841 2.184742 1.090270 2.132890 3.440431 10 H 3.952238 3.462189 2.135490 1.089580 2.183075 11 H 3.462190 3.952235 3.395253 2.183075 1.089580 12 H 2.184742 3.488839 3.921327 3.440432 2.132890 13 H 2.139612 3.461605 4.637533 4.860862 4.041640 14 H 3.461605 2.139613 2.703211 4.041638 4.860859 15 S 2.810061 2.810041 3.942554 4.753102 4.753111 16 O 3.261383 3.261418 3.960695 4.525885 4.525856 17 O 3.883976 3.883943 5.139955 6.063312 6.063331 18 H 2.815815 2.170312 3.455734 4.614173 4.945768 19 H 2.170312 2.815814 4.256053 4.945769 4.614175 6 7 8 9 10 6 C 0.000000 7 C 2.453083 0.000000 8 C 3.768668 2.891120 0.000000 9 H 3.921327 4.642156 2.657265 0.000000 10 H 3.395253 5.304152 4.584654 2.494087 0.000000 11 H 2.135489 4.584656 5.304150 4.307362 2.460971 12 H 1.090270 2.657267 4.642156 5.011397 4.307363 13 H 2.703213 1.083442 3.959023 5.582568 5.920904 14 H 4.637531 3.959023 1.083442 2.455825 4.765963 15 S 3.942579 2.484058 2.484008 4.436553 5.718616 16 O 3.960636 3.301216 3.301278 4.454054 5.358018 17 O 5.140002 3.175386 3.175303 5.523813 7.043946 18 H 4.256055 2.734893 1.084921 3.706042 5.567337 19 H 3.455738 1.084919 2.734889 4.965832 6.029936 11 12 13 14 15 11 H 0.000000 12 H 2.494087 0.000000 13 H 4.765965 2.455826 0.000000 14 H 5.920900 5.582567 5.015364 0.000000 15 S 5.718627 4.436592 3.096930 3.096861 0.000000 16 O 5.357974 4.453958 3.726036 3.726131 1.416515 17 O 7.043974 5.523890 3.672069 3.671943 1.419593 18 H 6.029936 4.965836 3.762689 1.795669 2.487364 19 H 5.567341 3.706049 1.795668 3.762684 2.487384 16 17 18 19 16 O 0.000000 17 O 2.593844 0.000000 18 H 3.663898 2.706205 0.000000 19 H 3.663839 2.706262 2.179979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9441425 0.6928867 0.6487465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4796720757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000343 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.145404292675E-02 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-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=6.95D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.27D-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=3.11D-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 -0.000048078 0.000396410 -0.000487769 2 6 -0.000047938 -0.000396729 -0.000487902 3 6 0.000241934 -0.000113629 0.000211685 4 6 0.000040373 -0.000096302 0.000264698 5 6 0.000040317 0.000096458 0.000264503 6 6 0.000241732 0.000113578 0.000211503 7 6 0.003698076 0.002619582 -0.004950980 8 6 0.003698842 -0.002620689 -0.004951722 9 1 0.000022648 -0.000010029 0.000046294 10 1 -0.000001756 0.000009264 0.000046771 11 1 -0.000001755 -0.000009234 0.000046733 12 1 0.000022623 0.000010024 0.000046259 13 1 0.000577530 0.000254992 -0.000832730 14 1 0.000577636 -0.000255120 -0.000832808 15 16 -0.008404506 0.000002086 0.009321547 16 8 0.000257276 -0.000000541 0.002443062 17 8 -0.000957217 -0.000000060 -0.000690982 18 1 0.000021138 -0.000096693 0.000165928 19 1 0.000021127 0.000096635 0.000165910 ------------------------------------------------------------------- Cartesian Forces: Max 0.009321547 RMS 0.002129710 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 = 0.000001571 at pt 45 Maximum DWI gradient std dev = 0.011056824 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.97685 # 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 0.694240 0.739426 -0.673271 2 6 0 0.694224 -0.739457 -0.673236 3 6 0 1.850029 -1.415827 -0.074169 4 6 0 2.895740 -0.727473 0.429028 5 6 0 2.895754 0.727442 0.428997 6 6 0 1.850059 1.415797 -0.074232 7 6 0 -0.385085 1.452352 -1.076985 8 6 0 -0.385118 -1.452379 -1.076912 9 1 0 1.831466 -2.505989 -0.071930 10 1 0 3.763934 -1.230280 0.853983 11 1 0 3.763957 1.230249 0.853935 12 1 0 1.831519 2.505959 -0.072038 13 1 0 -0.472780 2.517347 -0.899034 14 1 0 -0.472838 -2.517363 -0.898906 15 16 0 -1.809965 0.000002 0.397247 16 8 0 -1.374550 0.000143 1.743584 17 8 0 -3.092229 -0.000049 -0.208691 18 1 0 -1.155688 -1.091464 -1.749344 19 1 0 -1.155672 1.091417 -1.749385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478883 0.000000 3 C 2.517914 1.467052 0.000000 4 C 2.865913 2.462072 1.349278 0.000000 5 C 2.462073 2.865911 2.437277 1.454915 0.000000 6 C 1.467053 2.517912 2.831624 2.437278 1.349278 7 C 1.355061 2.476277 3.771979 4.217052 3.682036 8 C 2.476277 1.355062 2.450043 3.682034 4.217050 9 H 3.491076 2.185297 1.090322 2.132313 3.440743 10 H 3.954146 3.463585 2.135165 1.089570 2.183352 11 H 3.463586 3.954144 3.395029 2.183352 1.089570 12 H 2.185297 3.491075 3.921831 3.440744 2.132313 13 H 2.138670 3.466938 4.641735 4.862050 4.039115 14 H 3.466938 2.138671 2.699867 4.039113 4.862047 15 S 2.822020 2.822002 3.952513 4.761711 4.761719 16 O 3.266132 3.266167 3.963219 4.526904 4.526875 17 O 3.885873 3.885840 5.142804 6.065609 6.065628 18 H 2.816439 2.168892 3.456263 4.614311 4.946492 19 H 2.168892 2.816436 4.257565 4.946492 4.614313 6 7 8 9 10 6 C 0.000000 7 C 2.450045 0.000000 8 C 3.771978 2.904730 0.000000 9 H 3.921831 4.646686 2.652042 0.000000 10 H 3.395030 5.304669 4.581738 2.493829 0.000000 11 H 2.135164 4.581740 5.304667 4.307113 2.460530 12 H 1.090322 2.652045 4.646686 5.011948 4.307114 13 H 2.699869 1.083316 3.974676 5.588162 5.921784 14 H 4.641733 3.974676 1.083316 2.448231 4.762293 15 S 3.952537 2.512561 2.512517 4.445237 5.726304 16 O 3.963160 3.323186 3.323250 4.455931 5.358111 17 O 5.142851 3.192496 3.192416 5.526410 7.046256 18 H 4.257567 2.741696 1.084528 3.706438 5.567698 19 H 3.456267 1.084527 2.741691 4.967714 6.030782 11 12 13 14 15 11 H 0.000000 12 H 2.493828 0.000000 13 H 4.762296 2.448233 0.000000 14 H 5.921781 5.588161 5.034711 0.000000 15 S 5.726315 4.445274 3.131363 3.131301 0.000000 16 O 5.358068 4.455837 3.759380 3.759477 1.414995 17 O 7.046283 5.526486 3.698023 3.697902 1.418225 18 H 6.030782 4.967718 3.770002 1.795193 2.495441 19 H 5.567702 3.706445 1.795192 3.769997 2.495459 16 17 18 19 16 O 0.000000 17 O 2.600346 0.000000 18 H 3.666067 2.704624 0.000000 19 H 3.666009 2.704680 2.182882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9293847 0.6906069 0.6473147 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1640173053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = 0.485014318144E-03 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-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=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.68D-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 0.000017697 0.000349298 -0.000533479 2 6 0.000017828 -0.000349637 -0.000533599 3 6 0.000255491 -0.000074366 0.000185848 4 6 0.000053585 -0.000078587 0.000306660 5 6 0.000053533 0.000078754 0.000306479 6 6 0.000255296 0.000074317 0.000185687 7 6 0.003761763 0.002448769 -0.005136276 8 6 0.003762393 -0.002449742 -0.005136933 9 1 0.000021147 -0.000006534 0.000046307 10 1 -0.000004526 0.000007572 0.000055174 11 1 -0.000004527 -0.000007541 0.000055137 12 1 0.000021120 0.000006532 0.000046275 13 1 0.000601954 0.000234322 -0.000875796 14 1 0.000602042 -0.000234434 -0.000875878 15 16 -0.008640587 0.000001732 0.009674658 16 8 0.000120567 -0.000000397 0.002632597 17 8 -0.000979927 -0.000000008 -0.000616450 18 1 0.000042582 -0.000097552 0.000106800 19 1 0.000042568 0.000097503 0.000106788 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674658 RMS 0.002189586 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 = 0.000001107 at pt 45 Maximum DWI gradient std dev = 0.008567817 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 1.22109 # 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 0.694213 0.740436 -0.674830 2 6 0 0.694197 -0.740467 -0.674794 3 6 0 1.850844 -1.415958 -0.073639 4 6 0 2.895831 -0.727769 0.429873 5 6 0 2.895846 0.727738 0.429842 6 6 0 1.850874 1.415928 -0.073702 7 6 0 -0.374702 1.458509 -1.090825 8 6 0 -0.374734 -1.458538 -1.090754 9 1 0 1.832098 -2.506157 -0.070498 10 1 0 3.763771 -1.230106 0.855865 11 1 0 3.763794 1.230076 0.855817 12 1 0 1.832151 2.506127 -0.070607 13 1 0 -0.453846 2.526255 -0.926614 14 1 0 -0.453901 -2.526274 -0.926488 15 16 0 -1.818661 0.000004 0.407049 16 8 0 -1.374475 0.000142 1.749034 17 8 0 -3.094242 -0.000049 -0.209839 18 1 0 -1.155905 -1.093083 -1.747711 19 1 0 -1.155888 1.093035 -1.747752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480903 0.000000 3 C 2.519773 1.468164 0.000000 4 C 2.867598 2.463259 1.348751 0.000000 5 C 2.463260 2.867596 2.437407 1.455507 0.000000 6 C 1.468165 2.519772 2.831885 2.437408 1.348751 7 C 1.353241 2.480146 3.774954 4.217668 3.680073 8 C 2.480146 1.353241 2.447352 3.680072 4.217666 9 H 3.492902 2.185784 1.090365 2.131799 3.440927 10 H 3.955787 3.464816 2.134903 1.089556 2.183562 11 H 3.464817 3.955785 3.394814 2.183562 1.089556 12 H 2.185784 3.492901 3.922131 3.440927 2.131799 13 H 2.137892 3.471727 4.645449 4.863030 4.036715 14 H 3.471727 2.137893 2.696665 4.036713 4.863027 15 S 2.834296 2.834279 3.962483 4.770389 4.770397 16 O 3.271485 3.271521 3.966125 4.528306 4.528278 17 O 3.888048 3.888016 5.145601 6.067931 6.067950 18 H 2.817055 2.167571 3.456487 4.614314 4.947101 19 H 2.167571 2.817053 4.258889 4.947101 4.614316 6 7 8 9 10 6 C 0.000000 7 C 2.447354 0.000000 8 C 3.774954 2.917047 0.000000 9 H 3.922131 4.650764 2.647363 0.000000 10 H 3.394815 5.305207 4.579163 2.493555 0.000000 11 H 2.134903 4.579165 5.305205 4.306849 2.460182 12 H 1.090365 2.647366 4.650764 5.012284 4.306849 13 H 2.696668 1.083194 3.988957 5.593178 5.922480 14 H 4.645448 3.988956 1.083195 2.441089 4.758739 15 S 3.962505 2.540842 2.540804 4.453867 5.733948 16 O 3.966067 3.345322 3.345388 4.458064 5.358436 17 O 5.145647 3.209271 3.209194 5.528907 7.048483 18 H 4.258891 2.748162 1.084149 3.706478 5.567818 19 H 3.456490 1.084148 2.748159 4.969449 6.031489 11 12 13 14 15 11 H 0.000000 12 H 2.493555 0.000000 13 H 4.758742 2.441092 0.000000 14 H 5.922477 5.593177 5.052529 0.000000 15 S 5.733958 4.453901 3.165963 3.165907 0.000000 16 O 5.358394 4.457970 3.793138 3.793237 1.413586 17 O 7.048510 5.528982 3.723932 3.723815 1.416918 18 H 6.031489 4.969453 3.777127 1.794785 2.505409 19 H 5.567821 3.706484 1.794784 3.777123 2.505425 16 17 18 19 16 O 0.000000 17 O 2.606680 0.000000 18 H 3.670168 2.704981 0.000000 19 H 3.670110 2.705037 2.186118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9148908 0.6882429 0.6459094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8484937592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.489165568354E-03 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-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=1.23D-08 Max=9.65D-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 0.000100209 0.000292665 -0.000579715 2 6 0.000100328 -0.000292997 -0.000579827 3 6 0.000259312 -0.000038296 0.000154514 4 6 0.000063238 -0.000059581 0.000343215 5 6 0.000063194 0.000059749 0.000343048 6 6 0.000259123 0.000038247 0.000154373 7 6 0.003680291 0.002165597 -0.005138832 8 6 0.003680818 -0.002166457 -0.005139413 9 1 0.000019184 -0.000003281 0.000044255 10 1 -0.000007280 0.000005827 0.000062007 11 1 -0.000007282 -0.000005797 0.000061973 12 1 0.000019157 0.000003279 0.000044225 13 1 0.000596083 0.000200047 -0.000879447 14 1 0.000596158 -0.000200147 -0.000879528 15 16 -0.008532788 0.000001442 0.009657774 16 8 -0.000054348 -0.000000288 0.002730949 17 8 -0.000966005 0.000000034 -0.000495824 18 1 0.000065310 -0.000090529 0.000048131 19 1 0.000065297 0.000090489 0.000048124 ------------------------------------------------------------------- Cartesian Forces: Max 0.009657774 RMS 0.002167131 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= -0.0001791138 Current lowest Hessian eigenvalue = 0.0000545654 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000776 at pt 45 Maximum DWI gradient std dev = 0.007295870 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 1.46532 # 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 0.694496 0.741258 -0.676541 2 6 0 0.694481 -0.741290 -0.676507 3 6 0 1.851659 -1.416008 -0.073197 4 6 0 2.895958 -0.727999 0.430842 5 6 0 2.895972 0.727969 0.430811 6 6 0 1.851689 1.415977 -0.073261 7 6 0 -0.364493 1.463966 -1.104890 8 6 0 -0.364523 -1.463998 -1.104820 9 1 0 1.832689 -2.506235 -0.069109 10 1 0 3.763509 -1.229974 0.858005 11 1 0 3.763532 1.229945 0.857955 12 1 0 1.832741 2.506205 -0.069219 13 1 0 -0.434957 2.534253 -0.954655 14 1 0 -0.435011 -2.534276 -0.954531 15 16 0 -1.827348 0.000005 0.416959 16 8 0 -1.374787 0.000141 1.754761 17 8 0 -3.096254 -0.000049 -0.210736 18 1 0 -1.155043 -1.094619 -1.747652 19 1 0 -1.155026 1.094570 -1.747694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482548 0.000000 3 C 2.521279 1.469111 0.000000 4 C 2.869050 2.464326 1.348322 0.000000 5 C 2.464326 2.869048 2.437468 1.455968 0.000000 6 C 1.469112 2.521277 2.831985 2.437469 1.348322 7 C 1.351757 2.483564 3.777561 4.218261 3.678410 8 C 2.483565 1.351757 2.444997 3.678408 4.218259 9 H 3.494376 2.186202 1.090400 2.131341 3.441012 10 H 3.957200 3.465901 2.134693 1.089537 2.183725 11 H 3.465902 3.957198 3.394609 2.183725 1.089537 12 H 2.186202 3.494375 3.922261 3.441012 2.131341 13 H 2.137252 3.475943 4.648672 4.863835 4.034510 14 H 3.475944 2.137253 2.693721 4.034508 4.863832 15 S 2.846910 2.846894 3.972461 4.779101 4.779109 16 O 3.277563 3.277599 3.969492 4.530145 4.530117 17 O 3.890539 3.890508 5.148369 6.070267 6.070286 18 H 2.817537 2.166318 3.456494 4.614202 4.947550 19 H 2.166317 2.817534 4.259941 4.947550 4.614203 6 7 8 9 10 6 C 0.000000 7 C 2.445000 0.000000 8 C 3.777561 2.927963 0.000000 9 H 3.922261 4.654347 2.643236 0.000000 10 H 3.394609 5.305720 4.576909 2.493281 0.000000 11 H 2.134693 4.576911 5.305719 4.306581 2.459919 12 H 1.090400 2.643239 4.654347 5.012440 4.306581 13 H 2.693724 1.083075 4.001690 5.597583 5.923028 14 H 4.648671 4.001690 1.083075 2.434589 4.755424 15 S 3.972481 2.568881 2.568846 4.462440 5.741521 16 O 3.969434 3.367652 3.367720 4.460530 5.359053 17 O 5.148415 3.225735 3.225661 5.531321 7.050623 18 H 4.259943 2.753991 1.083788 3.706307 5.567758 19 H 3.456496 1.083787 2.753988 4.970904 6.032012 11 12 13 14 15 11 H 0.000000 12 H 2.493280 0.000000 13 H 4.755427 2.434592 0.000000 14 H 5.923025 5.597582 5.068530 0.000000 15 S 5.741531 4.462472 3.200389 3.200339 0.000000 16 O 5.359012 4.460437 3.827001 3.827103 1.412277 17 O 7.050649 5.531395 3.749481 3.749367 1.415671 18 H 6.032012 4.970908 3.783660 1.794464 2.517089 19 H 5.567760 3.706312 1.794464 3.783656 2.517103 16 17 18 19 16 O 0.000000 17 O 2.612782 0.000000 18 H 3.676097 2.707119 0.000000 19 H 3.676039 2.707175 2.189188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9006652 0.6857934 0.6445324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5337527756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.143810408986E-02 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.98D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.17D-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 0.000190953 0.000237534 -0.000631563 2 6 0.000191067 -0.000237857 -0.000631669 3 6 0.000258690 -0.000010240 0.000122171 4 6 0.000067309 -0.000042919 0.000374925 5 6 0.000067271 0.000043081 0.000374774 6 6 0.000258518 0.000010194 0.000122050 7 6 0.003507017 0.001824665 -0.005013336 8 6 0.003507460 -0.001825422 -0.005013845 9 1 0.000017156 -0.000000701 0.000040933 10 1 -0.000009982 0.000004271 0.000067659 11 1 -0.000009984 -0.000004243 0.000067626 12 1 0.000017132 0.000000700 0.000040907 13 1 0.000567373 0.000159432 -0.000853076 14 1 0.000567438 -0.000159518 -0.000853153 15 16 -0.008187647 0.000001199 0.009381568 16 8 -0.000251750 -0.000000205 0.002762529 17 8 -0.000930003 0.000000067 -0.000346959 18 1 0.000085998 -0.000076417 -0.000005767 19 1 0.000085984 0.000076379 -0.000005772 ------------------------------------------------------------------- Cartesian Forces: Max 0.009381568 RMS 0.002089651 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 = 0.000000538 at pt 45 Maximum DWI gradient std dev = 0.006524086 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 1.70955 # 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 0.695116 0.741923 -0.678480 2 6 0 0.695101 -0.741956 -0.678446 3 6 0 1.852493 -1.415997 -0.072838 4 6 0 2.896105 -0.728179 0.431952 5 6 0 2.896119 0.728149 0.431920 6 6 0 1.852522 1.415967 -0.072902 7 6 0 -0.354440 1.468677 -1.119179 8 6 0 -0.354469 -1.468711 -1.119111 9 1 0 1.833250 -2.506243 -0.067773 10 1 0 3.763138 -1.229878 0.860434 11 1 0 3.763161 1.229850 0.860383 12 1 0 1.833301 2.506213 -0.067884 13 1 0 -0.416379 2.541235 -0.982896 14 1 0 -0.416431 -2.541261 -0.982774 15 16 0 -1.836000 0.000006 0.426961 16 8 0 -1.375559 0.000141 1.760788 17 8 0 -3.098274 -0.000049 -0.211337 18 1 0 -1.153162 -1.095847 -1.749133 19 1 0 -1.153146 1.095796 -1.749175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483878 0.000000 3 C 2.522487 1.469914 0.000000 4 C 2.870298 2.465276 1.347973 0.000000 5 C 2.465277 2.870296 2.437478 1.456328 0.000000 6 C 1.469915 2.522486 2.831964 2.437479 1.347974 7 C 1.350540 2.486500 3.779779 4.218795 3.677013 8 C 2.486501 1.350540 2.442979 3.677012 4.218793 9 H 3.495553 2.186553 1.090427 2.130938 3.441028 10 H 3.958410 3.466852 2.134526 1.089516 2.183853 11 H 3.466853 3.958409 3.394416 2.183853 1.089516 12 H 2.186553 3.495552 3.922260 3.441029 2.130938 13 H 2.136730 3.479572 4.651416 4.864505 4.032571 14 H 3.479573 2.136731 2.691137 4.032568 4.864503 15 S 2.859893 2.859879 3.982442 4.787807 4.787814 16 O 3.284504 3.284540 3.973405 4.532479 4.532452 17 O 3.893399 3.893368 5.151135 6.072608 6.072627 18 H 2.817770 2.165107 3.456360 4.613987 4.947791 19 H 2.165107 2.817767 4.260643 4.947791 4.613988 6 7 8 9 10 6 C 0.000000 7 C 2.442981 0.000000 8 C 3.779779 2.937389 0.000000 9 H 3.922260 4.657407 2.639678 0.000000 10 H 3.394416 5.306178 4.574967 2.493018 0.000000 11 H 2.134526 4.574969 5.306176 4.306323 2.459728 12 H 1.090427 2.639681 4.657407 5.012456 4.306323 13 H 2.691139 1.082954 4.012737 5.601368 5.923472 14 H 4.651416 4.012737 1.082955 2.428892 4.752466 15 S 3.982462 2.596645 2.596614 4.470956 5.748988 16 O 3.973347 3.390206 3.390276 4.463413 5.360018 17 O 5.151179 3.241907 3.241834 5.533675 7.052670 18 H 4.260645 2.758909 1.083451 3.706056 5.567568 19 H 3.456363 1.083451 2.758906 4.971958 6.032302 11 12 13 14 15 11 H 0.000000 12 H 2.493018 0.000000 13 H 4.752469 2.428896 0.000000 14 H 5.923469 5.601367 5.082497 0.000000 15 S 5.748997 4.470986 3.234326 3.234281 0.000000 16 O 5.359977 4.463320 3.860698 3.860801 1.411063 17 O 7.052696 5.533748 3.774386 3.774276 1.414482 18 H 6.032302 4.971961 3.789239 1.794242 2.530326 19 H 5.567570 3.706060 1.794242 3.789236 2.530339 16 17 18 19 16 O 0.000000 17 O 2.618592 0.000000 18 H 3.683775 2.710913 0.000000 19 H 3.683716 2.710968 2.191643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8867044 0.6832565 0.6431843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2201176115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.234211656016E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-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=2.67D-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=8.87D-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= 4 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-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 0.000284391 0.000188707 -0.000689550 2 6 0.000284496 -0.000189009 -0.000689649 3 6 0.000256651 0.000008054 0.000090066 4 6 0.000065084 -0.000029767 0.000402522 5 6 0.000065049 0.000029919 0.000402387 6 6 0.000256494 -0.000008098 0.000089962 7 6 0.003277712 0.001465245 -0.004799035 8 6 0.003278093 -0.001465913 -0.004799479 9 1 0.000015333 0.000001053 0.000036837 10 1 -0.000012705 0.000003037 0.000072511 11 1 -0.000012705 -0.000003011 0.000072482 12 1 0.000015311 -0.000001055 0.000036813 13 1 0.000522808 0.000117978 -0.000805130 14 1 0.000522864 -0.000118054 -0.000805200 15 16 -0.007684128 0.000000990 0.008927811 16 8 -0.000458461 -0.000000141 0.002746077 17 8 -0.000882327 0.000000097 -0.000184059 18 1 0.000103027 -0.000057157 -0.000052682 19 1 0.000103015 0.000057124 -0.000052683 ------------------------------------------------------------------- Cartesian Forces: Max 0.008927811 RMS 0.001976844 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 = 0.000000365 at pt 45 Maximum DWI gradient std dev = 0.006024695 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 1.95377 # 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 0.696107 0.742456 -0.680721 2 6 0 0.696093 -0.742490 -0.680687 3 6 0 1.853361 -1.415948 -0.072563 4 6 0 2.896253 -0.728320 0.433220 5 6 0 2.896267 0.728291 0.433188 6 6 0 1.853389 1.415917 -0.072627 7 6 0 -0.344541 1.472609 -1.133684 8 6 0 -0.344569 -1.472645 -1.133617 9 1 0 1.833794 -2.506203 -0.066503 10 1 0 3.762638 -1.229810 0.863198 11 1 0 3.762660 1.229783 0.863146 12 1 0 1.833844 2.506173 -0.066615 13 1 0 -0.398359 2.547129 -1.011086 14 1 0 -0.398409 -2.547158 -1.010966 15 16 0 -1.844583 0.000007 0.437037 16 8 0 -1.376866 0.000141 1.767137 17 8 0 -3.100312 -0.000049 -0.211593 18 1 0 -1.150314 -1.096572 -1.752118 19 1 0 -1.150298 1.096521 -1.752160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484946 0.000000 3 C 2.523450 1.470588 0.000000 4 C 2.871357 2.466109 1.347691 0.000000 5 C 2.466110 2.871356 2.437457 1.456611 0.000000 6 C 1.470588 2.523449 2.831864 2.437457 1.347692 7 C 1.349536 2.488933 3.781601 4.219245 3.675858 8 C 2.488934 1.349536 2.441300 3.675857 4.219243 9 H 3.496482 2.186840 1.090448 2.130589 3.441002 10 H 3.959436 3.467673 2.134393 1.089493 2.183957 11 H 3.467674 3.959434 3.394240 2.183956 1.089493 12 H 2.186840 3.496481 3.922174 3.441002 2.130590 13 H 2.136315 3.482612 4.653713 4.865086 4.030963 14 H 3.482612 2.136316 2.688997 4.030961 4.865084 15 S 2.873277 2.873264 3.992419 4.796458 4.796465 16 O 3.292455 3.292491 3.977960 4.535365 4.535338 17 O 3.896690 3.896660 5.153928 6.074946 6.074964 18 H 2.817656 2.163922 3.456150 4.613678 4.947778 19 H 2.163921 2.817654 4.260928 4.947778 4.613679 6 7 8 9 10 6 C 0.000000 7 C 2.441302 0.000000 8 C 3.781601 2.945254 0.000000 9 H 3.922174 4.659932 2.636710 0.000000 10 H 3.394241 5.306555 4.573334 2.492782 0.000000 11 H 2.134393 4.573336 5.306553 4.306085 2.459593 12 H 1.090448 2.636713 4.659933 5.012377 4.306085 13 H 2.688999 1.082830 4.022001 5.604544 5.923859 14 H 4.653712 4.022000 1.082830 2.424133 4.749969 15 S 3.992438 2.624090 2.624062 4.479409 5.756300 16 O 3.977902 3.413007 3.413079 4.466803 5.361379 17 O 5.153972 3.257798 3.257728 5.535998 7.054614 18 H 4.260930 2.762684 1.083144 3.705842 5.567291 19 H 3.456152 1.083143 2.762681 4.972511 6.032317 11 12 13 14 15 11 H 0.000000 12 H 2.492782 0.000000 13 H 4.749972 2.424136 0.000000 14 H 5.923857 5.604544 5.094287 0.000000 15 S 5.756310 4.479438 3.267484 3.267443 0.000000 16 O 5.361338 4.466711 3.893988 3.894094 1.409938 17 O 7.054640 5.536070 3.798401 3.798295 1.413356 18 H 6.032317 4.972514 3.793563 1.794120 2.544974 19 H 5.567293 3.705845 1.794120 3.793560 2.544986 16 17 18 19 16 O 0.000000 17 O 2.624050 0.000000 18 H 3.693137 2.716261 0.000000 19 H 3.693079 2.716314 2.193092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8730007 0.6806314 0.6418649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9076889780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.318940470743E-02 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.54D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.30D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.98D-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 0.000375834 0.000147714 -0.000751377 2 6 0.000375933 -0.000147993 -0.000751467 3 6 0.000254919 0.000017022 0.000057775 4 6 0.000056615 -0.000020161 0.000426713 5 6 0.000056585 0.000020300 0.000426594 6 6 0.000254778 -0.000017063 0.000057689 7 6 0.003017494 0.001115660 -0.004525064 8 6 0.003017823 -0.001116249 -0.004525448 9 1 0.000013888 0.000002005 0.000032178 10 1 -0.000015540 0.000002163 0.000076867 11 1 -0.000015541 -0.000002139 0.000076841 12 1 0.000013868 -0.000002007 0.000032158 13 1 0.000468638 0.000079584 -0.000742981 14 1 0.000468687 -0.000079649 -0.000743043 15 16 -0.007081745 0.000000809 0.008358209 16 8 -0.000663605 -0.000000090 0.002695623 17 8 -0.000830148 0.000000123 -0.000018345 18 1 0.000115765 -0.000035203 -0.000091461 19 1 0.000115753 0.000035172 -0.000091459 ------------------------------------------------------------------- Cartesian Forces: Max 0.008358209 RMS 0.001843181 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 = 0.000000239 at pt 45 Maximum DWI gradient std dev = 0.005655667 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 2.19799 # 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 0.697506 0.742879 -0.683338 2 6 0 0.697492 -0.742915 -0.683304 3 6 0 1.854281 -1.415880 -0.072383 4 6 0 2.896383 -0.728433 0.434670 5 6 0 2.896397 0.728404 0.434638 6 6 0 1.854310 1.415849 -0.072448 7 6 0 -0.334800 1.475742 -1.148377 8 6 0 -0.334827 -1.475780 -1.148311 9 1 0 1.834338 -2.506137 -0.065323 10 1 0 3.761982 -1.229762 0.866355 11 1 0 3.762005 1.229735 0.866302 12 1 0 1.834388 2.506107 -0.065435 13 1 0 -0.381120 2.551903 -1.038979 14 1 0 -0.381168 -2.551935 -1.038862 15 16 0 -1.853057 0.000008 0.447157 16 8 0 -1.378784 0.000141 1.773833 17 8 0 -3.102381 -0.000048 -0.211459 18 1 0 -1.146549 -1.096641 -1.756560 19 1 0 -1.146533 1.096589 -1.756601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485794 0.000000 3 C 2.524211 1.471146 0.000000 4 C 2.872240 2.466820 1.347465 0.000000 5 C 2.466820 2.872239 2.437423 1.456837 0.000000 6 C 1.471146 2.524210 2.831730 2.437423 1.347466 7 C 1.348704 2.490854 3.783030 4.219593 3.674926 8 C 2.490855 1.348705 2.439960 3.674925 4.219592 9 H 3.497205 2.187070 1.090462 2.130297 3.440957 10 H 3.960287 3.468366 2.134289 1.089469 2.184040 11 H 3.468367 3.960286 3.394086 2.184040 1.089469 12 H 2.187070 3.497204 3.922044 3.440958 2.130297 13 H 2.135997 3.485073 4.655602 4.865622 4.029742 14 H 3.485073 2.135997 2.687366 4.029740 4.865620 15 S 2.887083 2.887071 4.002377 4.804994 4.805001 16 O 3.301565 3.301602 3.983257 4.538858 4.538830 17 O 3.900481 3.900451 5.156784 6.077269 6.077287 18 H 2.817122 2.162750 3.455915 4.613281 4.947479 19 H 2.162749 2.817120 4.260749 4.947479 4.613282 6 7 8 9 10 6 C 0.000000 7 C 2.439961 0.000000 8 C 3.783030 2.951522 0.000000 9 H 3.922044 4.661923 2.634346 0.000000 10 H 3.394087 5.306837 4.572007 2.492582 0.000000 11 H 2.134289 4.572008 5.306836 4.305876 2.459497 12 H 1.090462 2.634348 4.661924 5.012245 4.305876 13 H 2.687368 1.082699 4.029432 5.607142 5.924237 14 H 4.655602 4.029432 1.082699 2.420402 4.748019 15 S 4.002395 2.651155 2.651130 4.487793 5.763396 16 O 3.983199 3.436075 3.436148 4.470803 5.363175 17 O 5.156828 3.273419 3.273352 5.538324 7.056441 18 H 4.260750 2.765136 1.082869 3.705759 5.566963 19 H 3.455916 1.082869 2.765134 4.972490 6.032025 11 12 13 14 15 11 H 0.000000 12 H 2.492582 0.000000 13 H 4.748022 2.420405 0.000000 14 H 5.924235 5.607142 5.103838 0.000000 15 S 5.763405 4.487821 3.299601 3.299564 0.000000 16 O 5.363136 4.470710 3.926670 3.926777 1.408902 17 O 7.056467 5.538395 3.821322 3.821219 1.412297 18 H 6.032025 4.972492 3.796403 1.794095 2.560891 19 H 5.566964 3.705762 1.794095 3.796400 2.560901 16 17 18 19 16 O 0.000000 17 O 2.629101 0.000000 18 H 3.704124 2.723074 0.000000 19 H 3.704066 2.723126 2.193230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8595431 0.6779191 0.6405733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5964271550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.397401412306E-02 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.17D-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 0.000460816 0.000114564 -0.000813188 2 6 0.000460909 -0.000114820 -0.000813271 3 6 0.000254411 0.000018481 0.000024269 4 6 0.000042445 -0.000013668 0.000448019 5 6 0.000042417 0.000013795 0.000447916 6 6 0.000254285 -0.000018519 0.000024198 7 6 0.002744748 0.000796206 -0.004213657 8 6 0.002745034 -0.000796723 -0.004213985 9 1 0.000012959 0.000002306 0.000026970 10 1 -0.000018573 0.000001626 0.000080899 11 1 -0.000018574 -0.000001604 0.000080876 12 1 0.000012941 -0.000002307 0.000026953 13 1 0.000410292 0.000046707 -0.000672953 14 1 0.000410335 -0.000046763 -0.000673007 15 16 -0.006426312 0.000000653 0.007720303 16 8 -0.000858356 -0.000000049 0.002621416 17 8 -0.000777961 0.000000146 0.000141500 18 1 0.000124098 -0.000012991 -0.000121631 19 1 0.000124085 0.000012961 -0.000121627 ------------------------------------------------------------------- Cartesian Forces: Max 0.007720303 RMS 0.001699422 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 = 0.000000145 at pt 33 Maximum DWI gradient std dev = 0.005326960 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 2.44221 # 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 0.699345 0.743211 -0.686400 2 6 0 0.699331 -0.743247 -0.686366 3 6 0 1.855274 -1.415815 -0.072320 4 6 0 2.896471 -0.728524 0.436327 5 6 0 2.896485 0.728496 0.436294 6 6 0 1.855302 1.415784 -0.072385 7 6 0 -0.325229 1.478080 -1.163217 8 6 0 -0.325255 -1.478120 -1.163152 9 1 0 1.834908 -2.506065 -0.064273 10 1 0 3.761137 -1.229725 0.869968 11 1 0 3.761160 1.229699 0.869914 12 1 0 1.834957 2.506034 -0.064386 13 1 0 -0.364842 2.555570 -1.066348 14 1 0 -0.364889 -2.555605 -1.066232 15 16 0 -1.861375 0.000009 0.457284 16 8 0 -1.381386 0.000140 1.780898 17 8 0 -3.104493 -0.000048 -0.210891 18 1 0 -1.141927 -1.095954 -1.762385 19 1 0 -1.141912 1.095901 -1.762426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486458 0.000000 3 C 2.524809 1.471599 0.000000 4 C 2.872958 2.467404 1.347287 0.000000 5 C 2.467404 2.872957 2.437392 1.457020 0.000000 6 C 1.471599 2.524808 2.831599 2.437392 1.347287 7 C 1.348013 2.492269 3.784082 4.219834 3.674201 8 C 2.492270 1.348013 2.438955 3.674200 4.219833 9 H 3.497762 2.187250 1.090470 2.130062 3.440915 10 H 3.960976 3.468932 2.134210 1.089446 2.184107 11 H 3.468933 3.960975 3.393958 2.184107 1.089446 12 H 2.187250 3.497762 3.921910 3.440915 2.130062 13 H 2.135767 3.486983 4.657135 4.866156 4.028944 14 H 3.486983 2.135767 2.686281 4.028942 4.866155 15 S 2.901319 2.901307 4.012296 4.813346 4.813353 16 O 3.311971 3.312009 3.989400 4.543004 4.542977 17 O 3.904834 3.904805 5.159737 6.079568 6.079586 18 H 2.816124 2.161585 3.455697 4.612808 4.946876 19 H 2.161585 2.816122 4.260082 4.946876 4.612809 6 7 8 9 10 6 C 0.000000 7 C 2.438956 0.000000 8 C 3.784082 2.956200 0.000000 9 H 3.921910 4.663398 2.632587 0.000000 10 H 3.393959 5.307018 4.570982 2.492429 0.000000 11 H 2.134210 4.570983 5.307017 4.305703 2.459424 12 H 1.090470 2.632589 4.663399 5.012099 4.305704 13 H 2.686282 1.082561 4.035046 5.609207 5.924650 14 H 4.657135 4.035045 1.082561 2.417744 4.746674 15 S 4.012313 2.677772 2.677749 4.496103 5.770199 16 O 3.989342 3.459419 3.459493 4.475519 5.365436 17 O 5.159780 3.288783 3.288717 5.540695 7.058133 18 H 4.260083 2.766162 1.082629 3.705880 5.566616 19 H 3.455699 1.082628 2.766160 4.971855 6.031411 11 12 13 14 15 11 H 0.000000 12 H 2.492429 0.000000 13 H 4.746676 2.417746 0.000000 14 H 5.924649 5.609208 5.111175 0.000000 15 S 5.770208 4.496129 3.330459 3.330426 0.000000 16 O 5.365397 4.475426 3.958584 3.958693 1.407957 17 O 7.058159 5.540765 3.843004 3.842904 1.411312 18 H 6.031412 4.971857 3.797625 1.794157 2.577920 19 H 5.566617 3.705883 1.794157 3.797623 2.577930 16 17 18 19 16 O 0.000000 17 O 2.633689 0.000000 18 H 3.716668 2.731265 0.000000 19 H 3.716609 2.731317 2.191855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8463185 0.6751230 0.6393082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2862136200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000430 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) = -0.469428295963E-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=9.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.99D-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 0.000535199 0.000088380 -0.000870419 2 6 0.000535282 -0.000088611 -0.000870490 3 6 0.000255433 0.000014897 -0.000011427 4 6 0.000023493 -0.000009635 0.000466715 5 6 0.000023468 0.000009747 0.000466627 6 6 0.000255316 -0.000014933 -0.000011483 7 6 0.002473213 0.000520596 -0.003882472 8 6 0.002473467 -0.000521051 -0.003882753 9 1 0.000012655 0.000002141 0.000021121 10 1 -0.000021824 0.000001367 0.000084630 11 1 -0.000021824 -0.000001347 0.000084610 12 1 0.000012639 -0.000002143 0.000021107 13 1 0.000352228 0.000020560 -0.000600176 14 1 0.000352265 -0.000020608 -0.000600222 15 16 -0.005753357 0.000000516 0.007051400 16 8 -0.001035683 -0.000000015 0.002531021 17 8 -0.000728516 0.000000166 0.000288739 18 1 0.000128279 0.000007289 -0.000143267 19 1 0.000128268 -0.000007316 -0.000143262 ------------------------------------------------------------------- Cartesian Forces: Max 0.007051400 RMS 0.001553575 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 = 0.000000076 at pt 33 Maximum DWI gradient std dev = 0.004990580 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 2.68641 # 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 0.701646 0.743467 -0.689962 2 6 0 0.701632 -0.743504 -0.689929 3 6 0 1.856358 -1.415767 -0.072406 4 6 0 2.896491 -0.728601 0.438216 5 6 0 2.896505 0.728573 0.438183 6 6 0 1.856385 1.415735 -0.072471 7 6 0 -0.315843 1.479657 -1.178144 8 6 0 -0.315868 -1.479699 -1.178081 9 1 0 1.835538 -2.506001 -0.063414 10 1 0 3.760062 -1.229692 0.874104 11 1 0 3.760085 1.229668 0.874049 12 1 0 1.835586 2.505971 -0.063527 13 1 0 -0.349649 2.558190 -1.092982 14 1 0 -0.349694 -2.558226 -1.092868 15 16 0 -1.869484 0.000010 0.467376 16 8 0 -1.384739 0.000140 1.788347 17 8 0 -3.106663 -0.000047 -0.209850 18 1 0 -1.136527 -1.094476 -1.769489 19 1 0 -1.136512 1.094422 -1.769530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486972 0.000000 3 C 2.525278 1.471959 0.000000 4 C 2.873520 2.467861 1.347149 0.000000 5 C 2.467862 2.873519 2.437375 1.457173 0.000000 6 C 1.471959 2.525277 2.831502 2.437376 1.347149 7 C 1.347435 2.493202 3.784785 4.219966 3.673666 8 C 2.493203 1.347435 2.438271 3.673665 4.219966 9 H 3.498189 2.187387 1.090471 2.129884 3.440889 10 H 3.961512 3.469376 2.134150 1.089425 2.184161 11 H 3.469377 3.961511 3.393859 2.184161 1.089425 12 H 2.187387 3.498188 3.921803 3.440889 2.129884 13 H 2.135617 3.488384 4.658366 4.866722 4.028583 14 H 3.488385 2.135618 2.685744 4.028582 4.866721 15 S 2.915968 2.915957 4.022149 4.821436 4.821443 16 O 3.323786 3.323824 3.996487 4.547841 4.547814 17 O 3.909800 3.909771 5.162821 6.081828 6.081846 18 H 2.814657 2.160430 3.455528 4.612273 4.945975 19 H 2.160430 2.814655 4.258937 4.945975 4.612273 6 7 8 9 10 6 C 0.000000 7 C 2.438273 0.000000 8 C 3.784785 2.959356 0.000000 9 H 3.921803 4.664391 2.631412 0.000000 10 H 3.393859 5.307099 4.570249 2.492328 0.000000 11 H 2.134150 4.570250 5.307099 4.305571 2.459360 12 H 1.090471 2.631414 4.664391 5.011973 4.305571 13 H 2.685746 1.082417 4.038926 5.610801 5.925133 14 H 4.658366 4.038926 1.082417 2.416143 4.745954 15 S 4.022165 2.703867 2.703847 4.504334 5.776624 16 O 3.996428 3.483042 3.483117 4.481066 5.368176 17 O 5.162863 3.303906 3.303842 5.543158 7.059667 18 H 4.258938 2.765750 1.082424 3.706247 5.566278 19 H 3.455529 1.082423 2.765749 4.970610 6.030485 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 4.745956 2.416145 0.000000 14 H 5.925132 5.610801 5.116416 0.000000 15 S 5.776633 4.504359 3.359896 3.359865 0.000000 16 O 5.368137 4.480974 3.989622 3.989732 1.407104 17 O 7.059693 5.543227 3.863369 3.863273 1.410406 18 H 6.030485 4.970612 3.797210 1.794293 2.595899 19 H 5.566279 3.706249 1.794293 3.797208 2.595907 16 17 18 19 16 O 0.000000 17 O 2.637766 0.000000 18 H 3.730683 2.740745 0.000000 19 H 3.730624 2.740795 2.188898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8333110 0.6722502 0.6380672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9768653064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.535158345616E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000595569 0.000068058 -0.000918753 2 6 0.000595646 -0.000068269 -0.000918815 3 6 0.000257813 0.000008849 -0.000049691 4 6 0.000000969 -0.000007377 0.000482704 5 6 0.000000945 0.000007478 0.000482630 6 6 0.000257709 -0.000008884 -0.000049735 7 6 0.002213049 0.000296586 -0.003545624 8 6 0.002213273 -0.000296984 -0.003545861 9 1 0.000013031 0.000001708 0.000014566 10 1 -0.000025259 0.000001309 0.000087956 11 1 -0.000025259 -0.000001291 0.000087939 12 1 0.000013017 -0.000001709 0.000014555 13 1 0.000297841 0.000001349 -0.000528653 14 1 0.000297874 -0.000001390 -0.000528692 15 16 -0.005090451 0.000000400 0.006380836 16 8 -0.001190331 0.000000012 0.002429872 17 8 -0.000683071 0.000000182 0.000418439 18 1 0.000128824 0.000023940 -0.000156840 19 1 0.000128813 -0.000023965 -0.000156834 ------------------------------------------------------------------- Cartesian Forces: Max 0.006380836 RMS 0.001411458 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 = 0.004627522 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 2.93061 # 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 0.704413 0.743662 -0.694064 2 6 0 0.704400 -0.743700 -0.694031 3 6 0 1.857552 -1.415746 -0.072679 4 6 0 2.896416 -0.728666 0.440361 5 6 0 2.896430 0.728639 0.440327 6 6 0 1.857578 1.415714 -0.072744 7 6 0 -0.306653 1.480542 -1.193091 8 6 0 -0.306677 -1.480585 -1.193028 9 1 0 1.836271 -2.505959 -0.062827 10 1 0 3.758716 -1.229659 0.878824 11 1 0 3.758738 1.229635 0.878768 12 1 0 1.836318 2.505928 -0.062942 13 1 0 -0.335596 2.559864 -1.118705 14 1 0 -0.335639 -2.559903 -1.118593 15 16 0 -1.877331 0.000010 0.477383 16 8 0 -1.388898 0.000141 1.796188 17 8 0 -3.108901 -0.000047 -0.208308 18 1 0 -1.130442 -1.092247 -1.777729 19 1 0 -1.130428 1.092192 -1.777770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487362 0.000000 3 C 2.525646 1.472237 0.000000 4 C 2.873943 2.468199 1.347044 0.000000 5 C 2.468199 2.873942 2.437381 1.457305 0.000000 6 C 1.472237 2.525646 2.831460 2.437382 1.347044 7 C 1.346950 2.493700 3.785180 4.220002 3.673303 8 C 2.493700 1.346950 2.437882 3.673302 4.220001 9 H 3.498514 2.187488 1.090465 2.129760 3.440890 10 H 3.961911 3.469708 2.134107 1.089405 2.184204 11 H 3.469708 3.961910 3.393789 2.184203 1.089405 12 H 2.187489 3.498513 3.921744 3.440890 2.129760 13 H 2.135539 3.489337 4.659350 4.867342 4.028642 14 H 3.489338 2.135540 2.685725 4.028641 4.867341 15 S 2.930992 2.930982 4.031908 4.829183 4.829189 16 O 3.337085 3.337123 4.004602 4.553388 4.553362 17 O 3.915409 3.915382 5.166067 6.084036 6.084054 18 H 2.812755 2.159290 3.455424 4.611692 4.944806 19 H 2.159290 2.812753 4.257359 4.944806 4.611693 6 7 8 9 10 6 C 0.000000 7 C 2.437884 0.000000 8 C 3.785180 2.961126 0.000000 9 H 3.921744 4.664955 2.630774 0.000000 10 H 3.393789 5.307093 4.569787 2.492277 0.000000 11 H 2.134107 4.569788 5.307093 4.305479 2.459294 12 H 1.090466 2.630775 4.664955 5.011887 4.305479 13 H 2.685726 1.082270 4.041236 5.611991 5.925706 14 H 4.659350 4.041236 1.082270 2.415521 4.745837 15 S 4.031924 2.729374 2.729357 4.512488 5.782583 16 O 4.004543 3.506940 3.507016 4.487559 5.371396 17 O 5.166108 3.318815 3.318754 5.545763 7.061017 18 H 4.257360 2.763996 1.082253 3.706866 5.565970 19 H 3.455425 1.082252 2.763995 4.968804 6.029279 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 4.745838 2.415523 0.000000 14 H 5.925705 5.611991 5.119767 0.000000 15 S 5.782592 4.512512 3.387816 3.387789 0.000000 16 O 5.371357 4.487466 4.019731 4.019842 1.406348 17 O 7.061043 5.545830 3.882421 3.882328 1.409588 18 H 6.029279 4.968806 3.795262 1.794488 2.614651 19 H 5.565971 3.706868 1.794488 3.795260 2.614659 16 17 18 19 16 O 0.000000 17 O 2.641291 0.000000 18 H 3.746065 2.751415 0.000000 19 H 3.746006 2.751464 2.184439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205010 0.6693107 0.6368474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6681472209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.594927723802E-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=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639718 0.000052479 -0.000954814 2 6 0.000639789 -0.000052670 -0.000954868 3 6 0.000261115 0.000002541 -0.000089957 4 6 -0.000023750 -0.000006325 0.000495499 5 6 -0.000023772 0.000006415 0.000495438 6 6 0.000261022 -0.000002574 -0.000089989 7 6 0.001971379 0.000126382 -0.003214284 8 6 0.001971575 -0.000126733 -0.003214484 9 1 0.000014066 0.000001176 0.000007356 10 1 -0.000028785 0.000001378 0.000090675 11 1 -0.000028786 -0.000001362 0.000090661 12 1 0.000014053 -0.000001178 0.000007347 13 1 0.000249386 -0.000011487 -0.000461225 14 1 0.000249414 0.000011452 -0.000461258 15 16 -0.004458477 0.000000301 0.005731323 16 8 -0.001318804 0.000000034 0.002321838 17 8 -0.000641807 0.000000195 0.000527306 18 1 0.000126338 0.000035944 -0.000163285 19 1 0.000126327 -0.000035968 -0.000163278 ------------------------------------------------------------------- Cartesian Forces: Max 0.005731323 RMS 0.001277093 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 = 0.004240892 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.17481 # 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 0.707636 0.743808 -0.698725 2 6 0 0.707623 -0.743847 -0.698692 3 6 0 1.858872 -1.415756 -0.073184 4 6 0 2.896220 -0.728724 0.442780 5 6 0 2.896234 0.728697 0.442747 6 6 0 1.858899 1.415724 -0.073249 7 6 0 -0.297665 1.480832 -1.207979 8 6 0 -0.297688 -1.480877 -1.207917 9 1 0 1.837154 -2.505943 -0.062610 10 1 0 3.757057 -1.229622 0.884173 11 1 0 3.757080 1.229599 0.884117 12 1 0 1.837200 2.505913 -0.062725 13 1 0 -0.322663 2.560733 -1.143381 14 1 0 -0.322705 -2.560775 -1.143272 15 16 0 -1.884868 0.000011 0.487258 16 8 0 -1.393897 0.000141 1.804421 17 8 0 -3.111218 -0.000046 -0.206252 18 1 0 -1.123784 -1.089377 -1.786936 19 1 0 -1.123770 1.089320 -1.786976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487655 0.000000 3 C 2.525938 1.472446 0.000000 4 C 2.874245 2.468429 1.346967 0.000000 5 C 2.468430 2.874245 2.437412 1.457421 0.000000 6 C 1.472446 2.525937 2.831480 2.437413 1.346967 7 C 1.346541 2.493827 3.785318 4.219958 3.673090 8 C 2.493827 1.346541 2.437747 3.673089 4.219957 9 H 3.498762 2.187561 1.090455 2.129682 3.440920 10 H 3.962191 3.469940 2.134077 1.089388 2.184236 11 H 3.469941 3.962191 3.393747 2.184236 1.089388 12 H 2.187561 3.498762 3.921742 3.440920 2.129683 13 H 2.135522 3.489912 4.660138 4.868023 4.029076 14 H 3.489913 2.135522 2.686156 4.029075 4.868022 15 S 2.946330 2.946321 4.041544 4.836510 4.836517 16 O 3.351898 3.351936 4.013810 4.559651 4.559624 17 O 3.921669 3.921642 5.169501 6.086175 6.086192 18 H 2.810493 2.158175 3.455388 4.611089 4.943422 19 H 2.158174 2.810492 4.255425 4.943422 4.611089 6 7 8 9 10 6 C 0.000000 7 C 2.437748 0.000000 8 C 3.785318 2.961709 0.000000 9 H 3.921742 4.665158 2.630597 0.000000 10 H 3.393747 5.307017 4.569565 2.492272 0.000000 11 H 2.134077 4.569566 5.307016 4.305425 2.459221 12 H 1.090455 2.630598 4.665158 5.011856 4.305425 13 H 2.686157 1.082121 4.042202 5.612850 5.926372 14 H 4.660138 4.042202 1.082121 2.415745 4.746257 15 S 4.041559 2.754246 2.754231 4.520576 5.787992 16 O 4.013752 3.531108 3.531185 4.495103 5.375081 17 O 5.169541 3.333547 3.333488 5.548562 7.062158 18 H 4.255426 2.761094 1.082113 3.707710 5.565708 19 H 3.455389 1.082113 2.761093 4.966531 6.027852 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 4.746258 2.415747 0.000000 14 H 5.926371 5.612851 5.121508 0.000000 15 S 5.788001 4.520599 3.414201 3.414177 0.000000 16 O 5.375043 4.495010 4.048915 4.049028 1.405691 17 O 7.062184 5.548628 3.900236 3.900146 1.408862 18 H 6.027852 4.966532 3.792000 1.794726 2.634003 19 H 5.565708 3.707711 1.794726 3.791999 2.634010 16 17 18 19 16 O 0.000000 17 O 2.644238 0.000000 18 H 3.762692 2.763168 0.000000 19 H 3.762633 2.763215 2.178698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078659 0.6663172 0.6356448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3597820578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000391 0.000000 -0.000614 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) = -0.649187049896E-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=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.41D-08 Max=4.93D-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 0.000666960 0.000040634 -0.000976617 2 6 0.000667023 -0.000040806 -0.000976664 3 6 0.000264698 -0.000002484 -0.000130725 4 6 -0.000049191 -0.000006058 0.000504280 5 6 -0.000049214 0.000006138 0.000504232 6 6 0.000264615 0.000002452 -0.000130749 7 6 0.001752474 0.000007205 -0.002896992 8 6 0.001752648 -0.000007515 -0.002897161 9 1 0.000015644 0.000000671 -0.000000272 10 1 -0.000032266 0.000001514 0.000092555 11 1 -0.000032266 -0.000001499 0.000092543 12 1 0.000015632 -0.000000673 -0.000000279 13 1 0.000208014 -0.000018966 -0.000399667 14 1 0.000208040 0.000018936 -0.000399693 15 16 -0.003872447 0.000000216 0.005119712 16 8 -0.001419326 0.000000053 0.002209630 17 8 -0.000604142 0.000000204 0.000613559 18 1 0.000121558 0.000043026 -0.000163849 19 1 0.000121548 -0.000043049 -0.000163842 ------------------------------------------------------------------- Cartesian Forces: Max 0.005119712 RMS 0.001153003 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 = 0.003850517 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.41902 # 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 0.711282 0.743916 -0.703939 2 6 0 0.711269 -0.743955 -0.703906 3 6 0 1.860333 -1.415794 -0.073962 4 6 0 2.895879 -0.728776 0.445485 5 6 0 2.895892 0.728749 0.445451 6 6 0 1.860359 1.415763 -0.074027 7 6 0 -0.288876 1.480651 -1.222734 8 6 0 -0.288898 -1.480697 -1.222673 9 1 0 1.838238 -2.505955 -0.062858 10 1 0 3.755053 -1.229581 0.890175 11 1 0 3.755076 1.229559 0.890118 12 1 0 1.838284 2.505925 -0.062973 13 1 0 -0.310766 2.560961 -1.166920 14 1 0 -0.310807 -2.561004 -1.166811 15 16 0 -1.892054 0.000011 0.496961 16 8 0 -1.399752 0.000141 1.813032 17 8 0 -3.113617 -0.000045 -0.203683 18 1 0 -1.116669 -1.086032 -1.796922 19 1 0 -1.116655 1.085973 -1.796962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487871 0.000000 3 C 2.526171 1.472598 0.000000 4 C 2.874450 2.468572 1.346912 0.000000 5 C 2.468572 2.874449 2.437466 1.457526 0.000000 6 C 1.472598 2.526171 2.831557 2.437466 1.346913 7 C 1.346195 2.493661 3.785257 4.219856 3.673002 8 C 2.493661 1.346195 2.437816 3.673001 4.219855 9 H 3.498954 2.187612 1.090441 2.129644 3.440977 10 H 3.962377 3.470093 2.134057 1.089374 2.184261 11 H 3.470093 3.962377 3.393728 2.184261 1.089374 12 H 2.187612 3.498954 3.921797 3.440978 2.129644 13 H 2.135553 3.490188 4.660774 4.868756 4.029813 14 H 3.490188 2.135553 2.686945 4.029812 4.868756 15 S 2.961910 2.961901 4.051033 4.843354 4.843360 16 O 3.368206 3.368244 4.024149 4.566613 4.566586 17 O 3.928560 3.928534 5.173137 6.088227 6.088244 18 H 2.807975 2.157095 3.455413 4.610484 4.941894 19 H 2.157094 2.807974 4.253238 4.941894 4.610484 6 7 8 9 10 6 C 0.000000 7 C 2.437816 0.000000 8 C 3.785257 2.961348 0.000000 9 H 3.921796 4.665078 2.630786 0.000000 10 H 3.393729 5.306892 4.569543 2.492305 0.000000 11 H 2.134057 4.569544 5.306891 4.305403 2.459140 12 H 1.090441 2.630787 4.665079 5.011880 4.305403 13 H 2.686946 1.081973 4.042101 5.613449 5.927118 14 H 4.660774 4.042101 1.081973 2.416637 4.747114 15 S 4.051047 2.778457 2.778443 4.528614 5.792783 16 O 4.024091 3.555536 3.555613 4.503783 5.379210 17 O 5.173177 3.348147 3.348090 5.551602 7.063066 18 H 4.253239 2.757316 1.082002 3.708724 5.565498 19 H 3.455413 1.082001 2.757315 4.963916 6.026279 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 4.747115 2.416638 0.000000 14 H 5.927118 5.613450 5.121965 0.000000 15 S 5.792791 4.528636 3.439104 3.439081 0.000000 16 O 5.379172 4.503690 4.077230 4.077344 1.405135 17 O 7.063092 5.551667 3.916956 3.916870 1.408232 18 H 6.026279 4.963917 3.787735 1.794993 2.653792 19 H 5.565499 3.708725 1.794993 3.787734 2.653797 16 17 18 19 16 O 0.000000 17 O 2.646596 0.000000 18 H 3.780434 2.775892 0.000000 19 H 3.780375 2.775937 2.172005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7953819 0.6632838 0.6344549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0514869359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.698437548186E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678176 0.000031653 -0.000983645 2 6 0.000678235 -0.000031810 -0.000983685 3 6 0.000267835 -0.000005454 -0.000169793 4 6 -0.000073880 -0.000006290 0.000508087 5 6 -0.000073903 0.000006363 0.000508051 6 6 0.000267760 0.000005423 -0.000169807 7 6 0.001558131 -0.000067644 -0.002599895 8 6 0.001558284 0.000067370 -0.002600035 9 1 0.000017568 0.000000277 -0.000007916 10 1 -0.000035535 0.000001675 0.000093377 11 1 -0.000035536 -0.000001661 0.000093369 12 1 0.000017558 -0.000000279 -0.000007921 13 1 0.000173906 -0.000022303 -0.000344849 14 1 0.000173928 0.000022277 -0.000344871 15 16 -0.003342125 0.000000145 0.004557496 16 8 -0.001491680 0.000000068 0.002095218 17 8 -0.000569081 0.000000212 0.000676752 18 1 0.000115186 0.000045599 -0.000159970 19 1 0.000115177 -0.000045620 -0.000159963 ------------------------------------------------------------------- Cartesian Forces: Max 0.004557496 RMS 0.001040493 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 = 0.003479899 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.66322 # 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 0.715308 0.743995 -0.709683 2 6 0 0.715296 -0.744036 -0.709650 3 6 0 1.861941 -1.415856 -0.075044 4 6 0 2.895375 -0.728823 0.448472 5 6 0 2.895388 0.728797 0.448438 6 6 0 1.861967 1.415825 -0.075110 7 6 0 -0.280275 1.480129 -1.237291 8 6 0 -0.280297 -1.480177 -1.237231 9 1 0 1.839566 -2.505993 -0.063654 10 1 0 3.752682 -1.229537 0.896825 11 1 0 3.752705 1.229516 0.896767 12 1 0 1.839611 2.505962 -0.063769 13 1 0 -0.299774 2.560716 -1.189273 14 1 0 -0.299814 -2.560761 -1.189166 15 16 0 -1.898865 0.000011 0.506459 16 8 0 -1.406455 0.000141 1.822002 17 8 0 -3.116097 -0.000044 -0.200622 18 1 0 -1.109210 -1.082404 -1.807506 19 1 0 -1.109197 1.082344 -1.807545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488031 0.000000 3 C 2.526360 1.472706 0.000000 4 C 2.874580 2.468648 1.346874 0.000000 5 C 2.468649 2.874580 2.437537 1.457620 0.000000 6 C 1.472706 2.526359 2.831681 2.437537 1.346874 7 C 1.345901 2.493286 3.785055 4.219719 3.673013 8 C 2.493286 1.345901 2.438031 3.673012 4.219718 9 H 3.499104 2.187644 1.090426 2.129633 3.441056 10 H 3.962491 3.470186 2.134045 1.089362 2.184279 11 H 3.470186 3.962491 3.393729 2.184279 1.089362 12 H 2.187644 3.499104 3.921898 3.441056 2.129633 13 H 2.135620 3.490242 4.661292 4.869523 4.030768 14 H 3.490242 2.135620 2.687984 4.030767 4.869523 15 S 2.977652 2.977644 4.060355 4.849670 4.849676 16 O 3.385946 3.385985 4.035623 4.574245 4.574219 17 O 3.936038 3.936013 5.176983 6.090175 6.090192 18 H 2.805319 2.156061 3.455481 4.609897 4.940297 19 H 2.156061 2.805318 4.250909 4.940297 4.609898 6 7 8 9 10 6 C 0.000000 7 C 2.438032 0.000000 8 C 3.785055 2.960307 0.000000 9 H 3.921898 4.664796 2.631235 0.000000 10 H 3.393729 5.306740 4.569675 2.492363 0.000000 11 H 2.134045 4.569676 5.306739 4.305407 2.459052 12 H 1.090426 2.631236 4.664796 5.011955 4.305408 13 H 2.687984 1.081829 4.041225 5.613852 5.927919 14 H 4.661293 4.041225 1.081829 2.417999 4.748288 15 S 4.060369 2.802007 2.801994 4.536623 5.796909 16 O 4.035564 3.580213 3.580291 4.513653 5.383750 17 O 5.177022 3.362660 3.362605 5.554919 7.063722 18 H 4.250909 2.752972 1.081912 3.709838 5.565343 19 H 3.455481 1.081912 2.752971 4.961101 6.024639 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 4.748289 2.418000 0.000000 14 H 5.927919 5.613852 5.121477 0.000000 15 S 5.796918 4.536645 3.462630 3.462609 0.000000 16 O 5.383712 4.513559 4.104761 4.104877 1.404679 17 O 7.063747 5.554983 3.932759 3.932676 1.407699 18 H 6.024639 4.961102 3.782819 1.795274 2.673875 19 H 5.565344 3.709839 1.795274 3.782818 2.673880 16 17 18 19 16 O 0.000000 17 O 2.648374 0.000000 18 H 3.799156 2.789475 0.000000 19 H 3.799097 2.789518 2.164748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830273 0.6602247 0.6332728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7430300656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000360 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) = -0.743186834427E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=4.27D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675483 0.000024825 -0.000976641 2 6 0.000675535 -0.000024967 -0.000976676 3 6 0.000269821 -0.000006264 -0.000204713 4 6 -0.000096451 -0.000006852 0.000506051 5 6 -0.000096474 0.000006919 0.000506024 6 6 0.000269750 0.000006233 -0.000204720 7 6 0.001388138 -0.000107284 -0.002326990 8 6 0.001388275 0.000107039 -0.002327107 9 1 0.000019594 0.000000037 -0.000015086 10 1 -0.000038422 0.000001837 0.000092995 11 1 -0.000038423 -0.000001824 0.000092988 12 1 0.000019584 -0.000000039 -0.000015090 13 1 0.000146514 -0.000022704 -0.000296967 14 1 0.000146533 0.000022681 -0.000296985 15 16 -0.002872726 0.000000084 0.004051405 16 8 -0.001536969 0.000000082 0.001980105 17 8 -0.000535496 0.000000217 0.000717566 18 1 0.000107869 0.000044565 -0.000153084 19 1 0.000107861 -0.000044585 -0.000153077 ------------------------------------------------------------------- Cartesian Forces: Max 0.004051405 RMS 0.000939919 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 = 0.003154108 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.90743 # 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 0.719662 0.744053 -0.715914 2 6 0 0.719650 -0.744094 -0.715882 3 6 0 1.863697 -1.415934 -0.076450 4 6 0 2.894700 -0.728866 0.451728 5 6 0 2.894713 0.728840 0.451693 6 6 0 1.863722 1.415901 -0.076515 7 6 0 -0.271847 1.479395 -1.251596 8 6 0 -0.271868 -1.479444 -1.251536 9 1 0 1.841167 -2.506050 -0.065050 10 1 0 3.749939 -1.229492 0.904086 11 1 0 3.749961 1.229471 0.904028 12 1 0 1.841212 2.506019 -0.065165 13 1 0 -0.289534 2.560158 -1.210437 14 1 0 -0.289572 -2.560205 -1.210331 15 16 0 -1.905291 0.000012 0.515734 16 8 0 -1.413976 0.000142 1.831302 17 8 0 -3.118650 -0.000043 -0.197108 18 1 0 -1.101507 -1.078687 -1.818521 19 1 0 -1.101495 1.078626 -1.818559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526514 1.472781 0.000000 4 C 2.874659 2.468680 1.346848 0.000000 5 C 2.468681 2.874659 2.437618 1.457705 0.000000 6 C 1.472781 2.526514 2.831835 2.437618 1.346848 7 C 1.345650 2.492782 3.784765 4.219567 3.673095 8 C 2.492782 1.345649 2.438339 3.673095 4.219566 9 H 3.499224 2.187663 1.090409 2.129642 3.441147 10 H 3.962557 3.470239 2.134038 1.089353 2.184292 11 H 3.470239 3.962557 3.393744 2.184292 1.089353 12 H 2.187664 3.499224 3.922033 3.441147 2.129642 13 H 2.135712 3.490146 4.661720 4.870299 4.031852 14 H 3.490147 2.135713 2.689166 4.031852 4.870299 15 S 2.993482 2.993474 4.069503 4.855437 4.855443 16 O 3.405015 3.405054 4.048200 4.582506 4.582479 17 O 3.944044 3.944019 5.181031 6.092007 6.092023 18 H 2.802638 2.155082 3.455573 4.609346 4.938704 19 H 2.155082 2.802638 4.248545 4.938704 4.609347 6 7 8 9 10 6 C 0.000000 7 C 2.438340 0.000000 8 C 3.784765 2.958839 0.000000 9 H 3.922033 4.664386 2.631841 0.000000 10 H 3.393744 5.306580 4.569914 2.492435 0.000000 11 H 2.134038 4.569915 5.306580 4.305430 2.458963 12 H 1.090409 2.631842 4.664386 5.012069 4.305430 13 H 2.689166 1.081691 4.039850 5.614113 5.928743 14 H 4.661720 4.039849 1.081691 2.419639 4.749654 15 S 4.069516 2.824919 2.824908 4.544624 5.800355 16 O 4.048141 3.605123 3.605202 4.524721 5.388668 17 O 5.181069 3.377124 3.377072 5.558534 7.064113 18 H 4.248546 2.748367 1.081841 3.710978 5.565237 19 H 3.455573 1.081840 2.748367 4.958222 6.023008 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 4.749654 2.419640 0.000000 14 H 5.928743 5.614114 5.120363 0.000000 15 S 5.800364 4.544645 3.484922 3.484904 0.000000 16 O 5.388630 4.524628 4.131613 4.131730 1.404318 17 O 7.064137 5.558596 3.947830 3.947750 1.407261 18 H 6.023007 4.958222 3.777600 1.795558 2.694143 19 H 5.565237 3.710979 1.795558 3.777599 2.694146 16 17 18 19 16 O 0.000000 17 O 2.649597 0.000000 18 H 3.818732 2.803804 0.000000 19 H 3.818673 2.803845 2.157313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7707860 0.6571532 0.6320938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4342882812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000347 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783920768390E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661672 0.000019606 -0.000957231 2 6 0.000661719 -0.000019736 -0.000957261 3 6 0.000270055 -0.000005283 -0.000233327 4 6 -0.000115757 -0.000007633 0.000497628 5 6 -0.000115779 0.000007693 0.000497610 6 6 0.000269990 0.000005253 -0.000233330 7 6 0.001240911 -0.000121560 -0.002080406 8 6 0.001241033 0.000121342 -0.002080504 9 1 0.000021475 -0.000000035 -0.000021311 10 1 -0.000040768 0.000001986 0.000091351 11 1 -0.000040770 -0.000001974 0.000091346 12 1 0.000021466 0.000000032 -0.000021312 13 1 0.000124869 -0.000021237 -0.000255769 14 1 0.000124886 0.000021217 -0.000255783 15 16 -0.002465656 0.000000033 0.003604096 16 8 -0.001557324 0.000000095 0.001865558 17 8 -0.000502364 0.000000220 0.000737565 18 1 0.000100175 0.000041073 -0.000144463 19 1 0.000100167 -0.000041091 -0.000144456 ------------------------------------------------------------------- Cartesian Forces: Max 0.003604096 RMS 0.000850934 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 = 0.002899317 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 4.15165 # 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 0.724290 0.744096 -0.722577 2 6 0 0.724279 -0.744138 -0.722545 3 6 0 1.865595 -1.416018 -0.078176 4 6 0 2.893853 -0.728904 0.455221 5 6 0 2.893866 0.728878 0.455187 6 6 0 1.865620 1.415985 -0.078242 7 6 0 -0.263571 1.478554 -1.265615 8 6 0 -0.263591 -1.478605 -1.265556 9 1 0 1.843055 -2.506121 -0.067056 10 1 0 3.746834 -1.229448 0.911895 11 1 0 3.746856 1.229428 0.911837 12 1 0 1.843099 2.506090 -0.067172 13 1 0 -0.279894 2.559421 -1.230445 14 1 0 -0.279930 -2.559470 -1.230340 15 16 0 -1.911341 0.000012 0.524785 16 8 0 -1.422263 0.000142 1.840897 17 8 0 -3.121262 -0.000042 -0.193196 18 1 0 -1.093642 -1.075046 -1.829833 19 1 0 -1.093631 1.074983 -1.829871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526642 1.472833 0.000000 4 C 2.874706 2.468687 1.346830 0.000000 5 C 2.468687 2.874706 2.437702 1.457782 0.000000 6 C 1.472833 2.526641 2.832003 2.437703 1.346830 7 C 1.345433 2.492215 3.784430 4.219416 3.673225 8 C 2.492215 1.345433 2.438693 3.673224 4.219416 9 H 3.499321 2.187672 1.090393 2.129660 3.441244 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 3.922187 3.441244 2.129660 13 H 2.135819 3.489961 4.662077 4.871059 4.032988 14 H 3.489961 2.135820 2.690399 4.032987 4.871059 15 S 3.009340 3.009333 4.078474 4.860663 4.860669 16 O 3.425282 3.425322 4.061818 4.591346 4.591320 17 O 3.952500 3.952477 5.185264 6.093709 6.093725 18 H 2.800030 2.154165 3.455669 4.608840 4.937173 19 H 2.154164 2.800030 4.246238 4.937173 4.608840 6 7 8 9 10 6 C 0.000000 7 C 2.438694 0.000000 8 C 3.784430 2.957159 0.000000 9 H 3.922187 4.663910 2.632518 0.000000 10 H 3.393767 5.306428 4.570217 2.492512 0.000000 11 H 2.134036 4.570218 5.306427 4.305464 2.458876 12 H 1.090393 2.632518 4.663910 5.012211 4.305464 13 H 2.690399 1.081562 4.038212 5.614277 5.929560 14 H 4.662077 4.038212 1.081562 2.421392 4.751101 15 S 4.078487 2.847239 2.847228 4.552633 5.803135 16 O 4.061758 3.630246 3.630326 4.536953 5.393932 17 O 5.185300 3.391567 3.391517 5.562444 7.064234 18 H 4.246239 2.743763 1.081782 3.712081 5.565171 19 H 3.455669 1.081782 2.743762 4.955396 6.021444 11 12 13 14 15 11 H 0.000000 12 H 2.492512 0.000000 13 H 4.751102 2.421393 0.000000 14 H 5.929560 5.614277 5.118892 0.000000 15 S 5.803143 4.552654 3.506142 3.506125 0.000000 16 O 5.393894 4.536859 4.157891 4.158009 1.404047 17 O 7.064258 5.562504 3.962337 3.962260 1.406913 18 H 6.021443 4.955396 3.772374 1.795838 2.714517 19 H 5.565171 3.712082 1.795838 3.772373 2.714520 16 17 18 19 16 O 0.000000 17 O 2.650308 0.000000 18 H 3.839046 2.818768 0.000000 19 H 3.838987 2.818807 2.150029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7586490 0.6540805 0.6309138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1252788646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.821086798686E-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 0.000639676 0.000015603 -0.000927512 2 6 0.000639720 -0.000015722 -0.000927539 3 6 0.000268109 -0.000003097 -0.000254184 4 6 -0.000130969 -0.000008547 0.000482764 5 6 -0.000130992 0.000008603 0.000482753 6 6 0.000268048 0.000003067 -0.000254180 7 6 0.001114111 -0.000119573 -0.001860706 8 6 0.001114219 0.000119377 -0.001860790 9 1 0.000023003 0.000000047 -0.000026241 10 1 -0.000042448 0.000002117 0.000088490 11 1 -0.000042450 -0.000002106 0.000088486 12 1 0.000022995 -0.000000050 -0.000026242 13 1 0.000107858 -0.000018775 -0.000220743 14 1 0.000107873 0.000018757 -0.000220755 15 16 -0.002119328 -0.000000011 0.003214938 16 8 -0.001555598 0.000000105 0.001752736 17 8 -0.000468924 0.000000222 0.000738962 18 1 0.000092553 0.000036229 -0.000135121 19 1 0.000092546 -0.000036246 -0.000135115 ------------------------------------------------------------------- Cartesian Forces: Max 0.003214938 RMS 0.000772712 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 = 0.002744801 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 4.39588 # 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 0.729141 0.744127 -0.729606 2 6 0 0.729130 -0.744170 -0.729575 3 6 0 1.867624 -1.416102 -0.080205 4 6 0 2.892844 -0.728937 0.458910 5 6 0 2.892857 0.728912 0.458875 6 6 0 1.867648 1.416070 -0.080271 7 6 0 -0.255426 1.477691 -1.279334 8 6 0 -0.255445 -1.477743 -1.279275 9 1 0 1.845222 -2.506199 -0.069645 10 1 0 3.743396 -1.229407 0.920160 11 1 0 3.743418 1.229388 0.920102 12 1 0 1.845265 2.506168 -0.069760 13 1 0 -0.270715 2.558610 -1.249363 14 1 0 -0.270750 -2.558661 -1.249259 15 16 0 -1.917041 0.000011 0.533623 16 8 0 -1.431251 0.000143 1.850749 17 8 0 -3.123911 -0.000041 -0.188953 18 1 0 -1.085672 -1.071601 -1.841342 19 1 0 -1.085661 1.071537 -1.841380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472869 0.000000 4 C 2.874735 2.468681 1.346817 0.000000 5 C 2.468681 2.874735 2.437785 1.457849 0.000000 6 C 1.472869 2.526748 2.832172 2.437785 1.346817 7 C 1.345247 2.491636 3.784084 4.219278 3.673381 8 C 2.491636 1.345247 2.439056 3.673381 4.219278 9 H 3.499401 2.187674 1.090378 2.129681 3.441339 10 H 3.962613 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962612 3.393794 2.184310 1.089339 12 H 2.187674 3.499401 3.922348 3.441340 2.129681 13 H 2.135933 3.489731 4.662377 4.871783 4.034113 14 H 3.489732 2.135933 2.691612 4.034112 4.871783 15 S 3.025184 3.025177 4.087280 4.865383 4.865389 16 O 3.446599 3.446639 4.076385 4.600715 4.600688 17 O 3.961326 3.961304 5.189652 6.095274 6.095290 18 H 2.797565 2.153310 3.455755 4.608380 4.935741 19 H 2.153310 2.797565 4.244052 4.935741 4.608381 6 7 8 9 10 6 C 0.000000 7 C 2.439056 0.000000 8 C 3.784084 2.955434 0.000000 9 H 3.922347 4.663416 2.633198 0.000000 10 H 3.393794 5.306292 4.570549 2.492584 0.000000 11 H 2.134035 4.570550 5.306291 4.305503 2.458795 12 H 1.090378 2.633199 4.663417 5.012367 4.305503 13 H 2.691612 1.081443 4.036493 5.614376 5.930345 14 H 4.662378 4.036493 1.081443 2.423135 4.752543 15 S 4.087293 2.869026 2.869017 4.560663 5.805293 16 O 4.076325 3.655562 3.655642 4.550268 5.399515 17 O 5.189687 3.405999 3.405951 5.566629 7.064091 18 H 4.244052 2.739352 1.081733 3.713102 5.565132 19 H 3.455755 1.081733 2.739352 4.952708 6.019986 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.752544 2.423135 0.000000 14 H 5.930345 5.614377 5.117271 0.000000 15 S 5.805302 4.560684 3.526451 3.526435 0.000000 16 O 5.399477 4.550173 4.183694 4.183813 1.403857 17 O 7.064114 5.566687 3.976417 3.976344 1.406646 18 H 6.019986 4.952708 3.767363 1.796109 2.734957 19 H 5.565132 3.713102 1.796109 3.767362 2.734959 16 17 18 19 16 O 0.000000 17 O 2.650563 0.000000 18 H 3.860000 2.834264 0.000000 19 H 3.859940 2.834300 2.143138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466148 0.6510149 0.6297293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8161451902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.855085347303E-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=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-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 0.000612147 0.000012536 -0.000889739 2 6 0.000612185 -0.000012646 -0.000889761 3 6 0.000263750 -0.000000317 -0.000266758 4 6 -0.000141615 -0.000009485 0.000461930 5 6 -0.000141637 0.000009536 0.000461923 6 6 0.000263691 0.000000288 -0.000266749 7 6 0.001005153 -0.000108679 -0.001667189 8 6 0.001005251 0.000108501 -0.001667261 9 1 0.000024040 0.000000249 -0.000029701 10 1 -0.000043389 0.000002224 0.000084552 11 1 -0.000043392 -0.000002215 0.000084551 12 1 0.000024032 -0.000000252 -0.000029701 13 1 0.000094434 -0.000015959 -0.000191248 14 1 0.000094447 0.000015944 -0.000191258 15 16 -0.001829886 -0.000000046 0.002880800 16 8 -0.001535085 0.000000114 0.001642763 17 8 -0.000434783 0.000000222 0.000724393 18 1 0.000085332 0.000030945 -0.000125777 19 1 0.000085325 -0.000030961 -0.000125771 ------------------------------------------------------------------- Cartesian Forces: Max 0.002880800 RMS 0.000704152 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 = 0.002712458 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 4.64011 # 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 0.734167 0.744150 -0.736935 2 6 0 0.734156 -0.744194 -0.736903 3 6 0 1.869767 -1.416182 -0.082502 4 6 0 2.891693 -0.728967 0.462743 5 6 0 2.891705 0.728942 0.462709 6 6 0 1.869790 1.416150 -0.082567 7 6 0 -0.247390 1.476860 -1.292754 8 6 0 -0.247408 -1.476913 -1.292697 9 1 0 1.847644 -2.506280 -0.072748 10 1 0 3.739667 -1.229369 0.928776 11 1 0 3.739689 1.229352 0.928717 12 1 0 1.847686 2.506248 -0.072863 13 1 0 -0.261884 2.557795 -1.267286 14 1 0 -0.261918 -2.557847 -1.267183 15 16 0 -1.922431 0.000011 0.542274 16 8 0 -1.440865 0.000144 1.860822 17 8 0 -3.126574 -0.000039 -0.184459 18 1 0 -1.077629 -1.068425 -1.852987 19 1 0 -1.077618 1.068359 -1.853024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526837 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 2.526837 2.832332 2.437862 1.346808 7 C 1.345085 2.491081 3.783749 4.219157 3.673548 8 C 2.491081 1.345085 2.439403 3.673547 4.219156 9 H 3.499467 2.187670 1.090366 2.129702 3.441430 10 H 3.962626 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393821 2.184317 1.089334 12 H 2.187671 3.499467 3.922504 3.441430 2.129702 13 H 2.136047 3.489489 4.662632 4.872458 4.035184 14 H 3.489489 2.136047 2.692758 4.035184 4.872458 15 S 3.040992 3.040985 4.095938 4.869653 4.869659 16 O 3.468811 3.468852 4.091793 4.610562 4.610535 17 O 3.970437 3.970415 5.194157 6.096699 6.096714 18 H 2.795283 2.152518 3.455820 4.607966 4.934429 19 H 2.152518 2.795282 4.242025 4.934429 4.607966 6 7 8 9 10 6 C 0.000000 7 C 2.439404 0.000000 8 C 3.783749 2.953773 0.000000 9 H 3.922504 4.662937 2.633840 0.000000 10 H 3.393821 5.306175 4.570884 2.492650 0.000000 11 H 2.134036 4.570885 5.306175 4.305544 2.458721 12 H 1.090366 2.633841 4.662937 5.012528 4.305544 13 H 2.692758 1.081332 4.034814 5.614435 5.931080 14 H 4.662633 4.034814 1.081332 2.424786 4.753922 15 S 4.095951 2.890359 2.890350 4.568721 5.806902 16 O 4.091732 3.681048 3.681130 4.564552 5.405398 17 O 5.194191 3.420416 3.420372 5.571046 7.063696 18 H 4.242025 2.735257 1.081691 3.714014 5.565110 19 H 3.455820 1.081690 2.735256 4.950211 6.018655 11 12 13 14 15 11 H 0.000000 12 H 2.492650 0.000000 13 H 4.753922 2.424786 0.000000 14 H 5.931080 5.614435 5.115642 0.000000 15 S 5.806911 4.568741 3.546009 3.545994 0.000000 16 O 5.405359 4.564457 4.209113 4.209233 1.403736 17 O 7.063718 5.571103 3.990172 3.990103 1.406449 18 H 6.018654 4.950211 3.762706 1.796366 2.755453 19 H 5.565110 3.714014 1.796366 3.762705 2.755454 16 17 18 19 16 O 0.000000 17 O 2.650431 0.000000 18 H 3.881515 2.850195 0.000000 19 H 3.881454 2.850229 2.136784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7346864 0.6479617 0.6285371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5071053011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.886267379553E-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=6.28D-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 0.000581237 0.000010213 -0.000846135 2 6 0.000581274 -0.000010315 -0.000846157 3 6 0.000256979 0.000002555 -0.000271391 4 6 -0.000147614 -0.000010364 0.000436045 5 6 -0.000147636 0.000010411 0.000436043 6 6 0.000256923 -0.000002583 -0.000271379 7 6 0.000911548 -0.000094126 -0.001498200 8 6 0.000911638 0.000093964 -0.001498264 9 1 0.000024525 0.000000520 -0.000031691 10 1 -0.000043571 0.000002307 0.000079743 11 1 -0.000043573 -0.000002298 0.000079742 12 1 0.000024518 -0.000000523 -0.000031691 13 1 0.000083724 -0.000013211 -0.000166589 14 1 0.000083737 0.000013196 -0.000166598 15 16 -0.001591935 -0.000000076 0.002596826 16 8 -0.001499327 0.000000123 0.001536698 17 8 -0.000399880 0.000000221 0.000696763 18 1 0.000078720 0.000025840 -0.000116885 19 1 0.000078714 -0.000025855 -0.000116880 ------------------------------------------------------------------- Cartesian Forces: Max 0.002596826 RMS 0.000644050 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 = 0.002804892 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 4.88435 # 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 0.739329 0.744168 -0.744494 2 6 0 0.739318 -0.744213 -0.744462 3 6 0 1.872003 -1.416255 -0.085022 4 6 0 2.890423 -0.728992 0.466666 5 6 0 2.890435 0.728968 0.466632 6 6 0 1.872026 1.416222 -0.085087 7 6 0 -0.239438 1.476092 -1.305897 8 6 0 -0.239455 -1.476147 -1.305840 9 1 0 1.850283 -2.506358 -0.076275 10 1 0 3.735700 -1.229336 0.937626 11 1 0 3.735721 1.229320 0.937567 12 1 0 1.850324 2.506326 -0.076391 13 1 0 -0.253309 2.557019 -1.284323 14 1 0 -0.253341 -2.557073 -1.284221 15 16 0 -1.927561 0.000011 0.550774 16 8 0 -1.451026 0.000144 1.871081 17 8 0 -3.129220 -0.000038 -0.179794 18 1 0 -1.069526 -1.065548 -1.864735 19 1 0 -1.069516 1.065481 -1.864772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488380 0.000000 3 C 2.526912 1.472915 0.000000 4 C 2.874772 2.468667 1.346799 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 1.344942 2.490567 3.783436 4.219053 3.673712 8 C 2.490567 1.344942 2.439721 3.673711 4.219052 9 H 3.499522 2.187664 1.090354 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 3.922651 3.441512 2.129720 13 H 2.136159 3.489253 4.662851 4.873077 4.036179 14 H 3.489253 2.136159 2.693814 4.036179 4.873077 15 S 3.056761 3.056755 4.104477 4.873550 4.873556 16 O 3.491769 3.491810 4.107925 4.620844 4.620816 17 O 3.979748 3.979728 5.198739 6.097982 6.097997 18 H 2.793200 2.151786 3.455860 4.607591 4.933239 19 H 2.151786 2.793199 4.240172 4.933239 4.607591 6 7 8 9 10 6 C 0.000000 7 C 2.439722 0.000000 8 C 3.783436 2.952239 0.000000 9 H 3.922651 4.662490 2.634420 0.000000 10 H 3.393847 5.306077 4.571205 2.492705 0.000000 11 H 2.134037 4.571205 5.306077 4.305583 2.458656 12 H 1.090355 2.634421 4.662490 5.012684 4.305583 13 H 2.693814 1.081231 4.033247 5.614469 5.931756 14 H 4.662851 4.033247 1.081231 2.426302 4.755201 15 S 4.104490 2.911323 2.911316 4.576809 5.808052 16 O 4.107864 3.706691 3.706773 4.579671 5.411569 17 O 5.198772 3.434808 3.434766 5.575644 7.063068 18 H 4.240172 2.731534 1.081653 3.714809 5.565092 19 H 3.455860 1.081652 2.731534 4.947926 6.017451 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 4.755202 2.426302 0.000000 14 H 5.931756 5.614470 5.114092 0.000000 15 S 5.808061 4.576829 3.564967 3.564954 0.000000 16 O 5.411531 4.579574 4.234231 4.234352 1.403672 17 O 7.063090 5.575698 4.003672 4.003607 1.406313 18 H 6.017451 4.947927 3.758467 1.796608 2.776027 19 H 5.565092 3.714809 1.796608 3.758467 2.776027 16 17 18 19 16 O 0.000000 17 O 2.649986 0.000000 18 H 3.903532 2.866475 0.000000 19 H 3.903471 2.866507 2.131028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7228693 0.6449231 0.6273346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1983887086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000316 0.000000 -0.000512 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) = -0.914937002483E-02 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=1.49D-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 0.000548621 0.000008483 -0.000798767 2 6 0.000548655 -0.000008578 -0.000798788 3 6 0.000247993 0.000005179 -0.000269114 4 6 -0.000149219 -0.000011085 0.000406335 5 6 -0.000149240 0.000011128 0.000406336 6 6 0.000247938 -0.000005206 -0.000269100 7 6 0.000831041 -0.000079163 -0.001351473 8 6 0.000831123 0.000079015 -0.001351530 9 1 0.000024468 0.000000809 -0.000032360 10 1 -0.000043029 0.000002362 0.000074305 11 1 -0.000043032 -0.000002353 0.000074305 12 1 0.000024460 -0.000000812 -0.000032358 13 1 0.000075060 -0.000010759 -0.000146069 14 1 0.000075072 0.000010746 -0.000146078 15 16 -0.001399144 -0.000000103 0.002357152 16 8 -0.001451914 0.000000131 0.001435504 17 8 -0.000364474 0.000000221 0.000659073 18 1 0.000072814 0.000021265 -0.000108688 19 1 0.000072808 -0.000021279 -0.000108683 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357152 RMS 0.000591240 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 = 0.002997438 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 5.12861 # 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 0.744592 0.744181 -0.752220 2 6 0 0.744581 -0.744227 -0.752188 3 6 0 1.874313 -1.416320 -0.087716 4 6 0 2.889064 -0.729015 0.470622 5 6 0 2.889076 0.728991 0.470588 6 6 0 1.874336 1.416286 -0.087781 7 6 0 -0.231547 1.475402 -1.318791 8 6 0 -0.231564 -1.475458 -1.318735 9 1 0 1.853094 -2.506432 -0.080123 10 1 0 3.731553 -1.229307 0.946597 11 1 0 3.731574 1.229291 0.946538 12 1 0 1.853135 2.506399 -0.080239 13 1 0 -0.244915 2.556304 -1.300595 14 1 0 -0.244946 -2.556360 -1.300494 15 16 0 -1.932488 0.000011 0.559166 16 8 0 -1.461657 0.000145 1.881498 17 8 0 -3.131823 -0.000036 -0.175041 18 1 0 -1.061359 -1.062970 -1.876578 19 1 0 -1.061350 1.062901 -1.876614 --------------------------------------------------------------------- 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 2.832606 2.437992 1.346792 7 C 1.344817 2.490104 3.783153 4.218965 3.673866 8 C 2.490104 1.344817 2.440004 3.673866 4.218964 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 3.922783 3.441584 2.129733 13 H 2.136265 3.489034 4.663040 4.873639 4.037086 14 H 3.489035 2.136266 2.694770 4.037086 4.873639 15 S 3.072504 3.072497 4.112929 4.877159 4.877165 16 O 3.515336 3.515378 4.124666 4.631524 4.631496 17 O 3.989183 3.989164 5.203353 6.099129 6.099143 18 H 2.791314 2.151109 3.455873 4.607246 4.932165 19 H 2.151109 2.791314 4.238492 4.932165 4.607247 6 7 8 9 10 6 C 0.000000 7 C 2.440005 0.000000 8 C 3.783153 2.950859 0.000000 9 H 3.922783 4.662083 2.634931 0.000000 10 H 3.393871 5.305996 4.571500 2.492752 0.000000 11 H 2.134038 4.571500 5.305996 4.305618 2.458598 12 H 1.090345 2.634932 4.662084 5.012831 4.305618 13 H 2.694770 1.081139 4.031825 5.614489 5.932371 14 H 4.663041 4.031825 1.081139 2.427668 4.756368 15 S 4.112941 2.932013 2.932006 4.584929 5.808846 16 O 4.124604 3.732479 3.732562 4.595482 5.418027 17 O 5.203384 3.449157 3.449117 5.580361 7.062231 18 H 4.238492 2.728194 1.081618 3.715491 5.565069 19 H 3.455873 1.081618 2.728194 4.945857 6.016366 11 12 13 14 15 11 H 0.000000 12 H 2.492752 0.000000 13 H 4.756368 2.427668 0.000000 14 H 5.932371 5.614490 5.112664 0.000000 15 S 5.808854 4.584949 3.583470 3.583457 0.000000 16 O 5.417988 4.595384 4.259123 4.259246 1.403654 17 O 7.062252 5.580413 4.016963 4.016901 1.406223 18 H 6.016366 4.945857 3.754662 1.796835 2.796720 19 H 5.565070 3.715491 1.796835 3.754661 2.796720 16 17 18 19 16 O 0.000000 17 O 2.649303 0.000000 18 H 3.926014 2.883033 0.000000 19 H 3.925952 2.883062 2.125871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7111690 0.6418990 0.6261190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8901874817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941357595008E-02 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=1.49D-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 0.000515539 0.000007226 -0.000749494 2 6 0.000515572 -0.000007315 -0.000749514 3 6 0.000237163 0.000007363 -0.000261353 4 6 -0.000146943 -0.000011577 0.000374156 5 6 -0.000146965 0.000011617 0.000374160 6 6 0.000237110 -0.000007389 -0.000261335 7 6 0.000761657 -0.000065499 -0.001224431 8 6 0.000761736 0.000065363 -0.001224485 9 1 0.000023929 0.000001074 -0.000031942 10 1 -0.000041849 0.000002385 0.000068494 11 1 -0.000041852 -0.000002377 0.000068494 12 1 0.000023921 -0.000001076 -0.000031940 13 1 0.000067951 -0.000008692 -0.000129025 14 1 0.000067962 0.000008680 -0.000129033 15 16 -0.001244774 -0.000000125 0.002155491 16 8 -0.001396355 0.000000138 0.001339998 17 8 -0.000329050 0.000000219 0.000614313 18 1 0.000067627 0.000017355 -0.000101279 19 1 0.000067621 -0.000017368 -0.000101275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155491 RMS 0.000544688 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 = 0.003248811 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 5.37286 # 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 0.749928 0.744191 -0.760056 2 6 0 0.749918 -0.744238 -0.760024 3 6 0 1.876676 -1.416375 -0.090535 4 6 0 2.887646 -0.729035 0.474558 5 6 0 2.887658 0.729011 0.474524 6 6 0 1.876698 1.416342 -0.090600 7 6 0 -0.223694 1.474791 -1.331472 8 6 0 -0.223710 -1.474849 -1.331416 9 1 0 1.856031 -2.506498 -0.084188 10 1 0 3.727287 -1.229281 0.955580 11 1 0 3.727307 1.229266 0.955521 12 1 0 1.856070 2.506465 -0.084303 13 1 0 -0.236645 2.555659 -1.316220 14 1 0 -0.236675 -2.555716 -1.316120 15 16 0 -1.937270 0.000010 0.567494 16 8 0 -1.472688 0.000147 1.892049 17 8 0 -3.134354 -0.000034 -0.170275 18 1 0 -1.053117 -1.060673 -1.888524 19 1 0 -1.053108 1.060603 -1.888560 --------------------------------------------------------------------- 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 1.346784 0.000000 5 C 2.468665 2.874805 2.438044 1.458046 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346784 7 C 1.344705 2.489691 3.782898 4.218890 3.674006 8 C 2.489691 1.344705 2.440251 3.674006 4.218889 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962659 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 2.136366 3.488837 4.663206 4.874146 4.037905 14 H 3.488837 2.136366 2.695628 4.037905 4.874146 15 S 3.088240 3.088235 4.121327 4.880570 4.880576 16 O 3.539390 3.539432 4.141909 4.642575 4.642546 17 O 3.998670 3.998652 5.207956 6.100143 6.100156 18 H 2.789614 2.150483 3.455861 4.606925 4.931194 19 H 2.150483 2.789614 4.236974 4.931194 4.606925 6 7 8 9 10 6 C 0.000000 7 C 2.440252 0.000000 8 C 3.782898 2.949639 0.000000 9 H 3.922899 4.661720 2.635374 0.000000 10 H 3.393890 5.305927 4.571764 2.492790 0.000000 11 H 2.134038 4.571765 5.305926 4.305648 2.458548 12 H 1.090337 2.635375 4.661720 5.012963 4.305648 13 H 2.695628 1.081054 4.030557 5.614502 5.932925 14 H 4.663206 4.030557 1.081054 2.428888 4.757420 15 S 4.121340 2.952523 2.952516 4.593082 5.809387 16 O 4.141846 3.758410 3.758494 4.611848 5.424777 17 O 5.207986 3.463442 3.463405 5.585133 7.061212 18 H 4.236974 2.725220 1.081585 3.716070 5.565035 19 H 3.455861 1.081585 2.725220 4.943991 6.015386 11 12 13 14 15 11 H 0.000000 12 H 2.492790 0.000000 13 H 4.757420 2.428888 0.000000 14 H 5.932925 5.614502 5.111375 0.000000 15 S 5.809396 4.593102 3.601645 3.601633 0.000000 16 O 5.424737 4.611749 4.283857 4.283983 1.403668 17 O 7.061232 5.585183 4.030072 4.030014 1.406169 18 H 6.015386 4.943992 3.751268 1.797047 2.817587 19 H 5.565035 3.716070 1.797047 3.751268 2.817587 16 17 18 19 16 O 0.000000 17 O 2.648455 0.000000 18 H 3.948938 2.899808 0.000000 19 H 3.948875 2.899834 2.121275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6995900 0.6388875 0.6248876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5826345680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.965759547216E-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=8.66D-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 0.000482910 0.000006349 -0.000699929 2 6 0.000482943 -0.000006432 -0.000699949 3 6 0.000224992 0.000009040 -0.000249685 4 6 -0.000141488 -0.000011813 0.000340860 5 6 -0.000141511 0.000011847 0.000340871 6 6 0.000224947 -0.000009064 -0.000249672 7 6 0.000701705 -0.000053803 -0.001114458 8 6 0.000701773 0.000053680 -0.001114501 9 1 0.000023002 0.000001284 -0.000030708 10 1 -0.000040143 0.000002375 0.000062545 11 1 -0.000040145 -0.000002370 0.000062546 12 1 0.000022998 -0.000001287 -0.000030707 13 1 0.000062043 -0.000007010 -0.000114851 14 1 0.000062048 0.000007000 -0.000114852 15 16 -0.001122160 -0.000000141 0.001985657 16 8 -0.001335942 0.000000146 0.001250788 17 8 -0.000294202 0.000000211 0.000565344 18 1 0.000063118 0.000014112 -0.000094652 19 1 0.000063112 -0.000014122 -0.000094646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985657 RMS 0.000503528 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 = 0.003517542 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 5.61712 # 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 0.755315 0.744199 -0.767951 2 6 0 0.755306 -0.744247 -0.767920 3 6 0 1.879074 -1.416422 -0.093435 4 6 0 2.886201 -0.729052 0.478427 5 6 0 2.886212 0.729029 0.478393 6 6 0 1.879096 1.416389 -0.093500 7 6 0 -0.215859 1.474256 -1.343973 8 6 0 -0.215874 -1.474315 -1.343917 9 1 0 1.859046 -2.506556 -0.088373 10 1 0 3.722958 -1.229258 0.964479 11 1 0 3.722978 1.229244 0.964421 12 1 0 1.859084 2.506523 -0.088487 13 1 0 -0.228452 2.555083 -1.331305 14 1 0 -0.228481 -2.555142 -1.331205 15 16 0 -1.941963 0.000009 0.575799 16 8 0 -1.484059 0.000148 1.902716 17 8 0 -3.136790 -0.000033 -0.165565 18 1 0 -1.044780 -1.058630 -1.900588 19 1 0 -1.044772 1.058558 -1.900623 --------------------------------------------------------------------- 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 2.874822 2.468669 1.346777 0.000000 5 C 2.468669 2.874821 2.438088 1.458081 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 C 1.344605 2.489327 3.782672 4.218824 3.674129 8 C 2.489327 1.344605 2.440464 3.674129 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 3.923000 3.441701 2.129749 13 H 2.136461 3.488661 4.663351 4.874601 4.038640 14 H 3.488662 2.136461 2.696395 4.038640 4.874601 15 S 3.103996 3.103991 4.129707 4.883869 4.883875 16 O 3.563828 3.563870 4.159562 4.653977 4.653948 17 O 4.008146 4.008129 5.212509 6.101033 6.101046 18 H 2.788082 2.149903 3.455827 4.606619 4.930311 19 H 2.149903 2.788082 4.235603 4.930312 4.606619 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782672 2.948570 0.000000 9 H 3.923000 4.661397 2.635755 0.000000 10 H 3.393905 5.305866 4.571996 2.492821 0.000000 11 H 2.134039 4.571996 5.305866 4.305674 2.458503 12 H 1.090330 2.635756 4.661397 5.013079 4.305674 13 H 2.696395 1.080975 4.029437 5.614510 5.933423 14 H 4.663351 4.029437 1.080975 2.429971 4.758361 15 S 4.129719 2.972938 2.972932 4.601268 5.809776 16 O 4.159498 3.784483 3.784568 4.628644 5.431828 17 O 5.212538 3.477644 3.477610 5.589901 7.060038 18 H 4.235603 2.722579 1.081555 3.716560 5.564984 19 H 3.455827 1.081555 2.722579 4.942312 6.014496 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 4.758361 2.429971 0.000000 14 H 5.933423 5.614510 5.110225 0.000000 15 S 5.809785 4.601288 3.619609 3.619597 0.000000 16 O 5.431787 4.628543 4.308495 4.308622 1.403704 17 O 7.060057 5.589948 4.043018 4.042964 1.406140 18 H 6.014496 4.942312 3.748252 1.797245 2.838688 19 H 5.564984 3.716560 1.797245 3.748252 2.838687 16 17 18 19 16 O 0.000000 17 O 2.647509 0.000000 18 H 3.972291 2.916751 0.000000 19 H 3.972227 2.916775 2.117188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881363 0.6358856 0.6236377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2758090115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.988347745442E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-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 0.000451443 0.000005744 -0.000651439 2 6 0.000451471 -0.000005821 -0.000651459 3 6 0.000211993 0.000010214 -0.000235570 4 6 -0.000133598 -0.000011771 0.000307643 5 6 -0.000133616 0.000011800 0.000307647 6 6 0.000211947 -0.000010239 -0.000235552 7 6 0.000649712 -0.000044159 -0.001019069 8 6 0.000649773 0.000044046 -0.001019109 9 1 0.000021810 0.000001426 -0.000028937 10 1 -0.000038051 0.000002338 0.000056676 11 1 -0.000038053 -0.000002332 0.000056676 12 1 0.000021804 -0.000001428 -0.000028935 13 1 0.000057075 -0.000005669 -0.000103009 14 1 0.000057085 0.000005659 -0.000103018 15 16 -0.001025026 -0.000000158 0.001841899 16 8 -0.001273609 0.000000154 0.001168306 17 8 -0.000260595 0.000000208 0.000514748 18 1 0.000059220 0.000011460 -0.000088749 19 1 0.000059217 -0.000011471 -0.000088748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001841899 RMS 0.000467056 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 = 0.003771306 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 5.86139 # 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 0.760735 0.744205 -0.775865 2 6 0 0.760726 -0.744253 -0.775834 3 6 0 1.881491 -1.416462 -0.096377 4 6 0 2.884756 -0.729067 0.482187 5 6 0 2.884767 0.729044 0.482153 6 6 0 1.881512 1.416428 -0.096442 7 6 0 -0.208023 1.473789 -1.356325 8 6 0 -0.208037 -1.473850 -1.356270 9 1 0 1.862099 -2.506606 -0.092594 10 1 0 3.718620 -1.229238 0.973214 11 1 0 3.718640 1.229225 0.973155 12 1 0 1.862137 2.506572 -0.092709 13 1 0 -0.220300 2.554572 -1.345941 14 1 0 -0.220328 -2.554632 -1.345842 15 16 0 -1.946614 0.000009 0.584118 16 8 0 -1.495721 0.000149 1.913484 17 8 0 -3.139109 -0.000031 -0.160967 18 1 0 -1.036330 -1.056813 -1.912786 19 1 0 -1.036323 1.056740 -1.912821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472971 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472971 2.527109 2.832890 2.438126 1.346769 7 C 1.344514 2.489007 3.782472 4.218766 3.674234 8 C 2.489007 1.344514 2.440646 3.674234 4.218765 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962681 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 2.136550 3.488507 4.663480 4.875009 4.039297 14 H 3.488507 2.136550 2.697079 4.039297 4.875009 15 S 3.119795 3.119789 4.138098 4.887134 4.887140 16 O 3.588566 3.588610 4.177546 4.665720 4.665691 17 O 4.017557 4.017541 5.216979 6.101810 6.101822 18 H 2.786700 2.149364 3.455774 4.606325 4.929506 19 H 2.149364 2.786700 4.234364 4.929506 4.606325 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782472 2.947639 0.000000 9 H 3.923084 4.661113 2.636082 0.000000 10 H 3.393917 5.305811 4.572195 2.492847 0.000000 11 H 2.134038 4.572195 5.305811 4.305694 2.458463 12 H 1.090323 2.636082 4.661113 5.013179 4.305694 13 H 2.697079 1.080902 4.028454 5.614516 5.933868 14 H 4.663481 4.028454 1.080902 2.430934 4.759202 15 S 4.138111 2.993334 2.993328 4.609486 5.810105 16 O 4.177481 3.810700 3.810786 4.645765 5.439196 17 O 5.217006 3.491746 3.491715 5.594612 7.058737 18 H 4.234364 2.720237 1.081526 3.716973 5.564915 19 H 3.455774 1.081526 2.720238 4.940801 6.013682 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 4.759202 2.430934 0.000000 14 H 5.933868 5.614516 5.109204 0.000000 15 S 5.810114 4.609506 3.637455 3.637444 0.000000 16 O 5.439155 4.645662 4.333085 4.333214 1.403752 17 O 7.058755 5.594656 4.055811 4.055761 1.406127 18 H 6.013682 4.940801 3.745574 1.797428 2.860073 19 H 5.564915 3.716974 1.797428 3.745574 2.860072 16 17 18 19 16 O 0.000000 17 O 2.646521 0.000000 18 H 3.996067 2.933826 0.000000 19 H 3.996003 2.933847 2.113553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768120 0.6328903 0.6223664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9697543146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.100930753855E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-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 0.000421621 0.000005368 -0.000605111 2 6 0.000421643 -0.000005439 -0.000605122 3 6 0.000198748 0.000010946 -0.000220303 4 6 -0.000124055 -0.000011499 0.000275505 5 6 -0.000124074 0.000011527 0.000275511 6 6 0.000198699 -0.000010970 -0.000220279 7 6 0.000604457 -0.000036378 -0.000936058 8 6 0.000604527 0.000036268 -0.000936110 9 1 0.000020445 0.000001501 -0.000026862 10 1 -0.000035705 0.000002274 0.000051050 11 1 -0.000035709 -0.000002267 0.000051052 12 1 0.000020436 -0.000001503 -0.000026858 13 1 0.000052856 -0.000004608 -0.000093059 14 1 0.000052867 0.000004599 -0.000093067 15 16 -0.000947848 -0.000000179 0.001719234 16 8 -0.001211870 0.000000159 0.001092656 17 8 -0.000228744 0.000000214 0.000464788 18 1 0.000055856 0.000009310 -0.000083486 19 1 0.000055850 -0.000009323 -0.000083481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719234 RMS 0.000434710 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 = 0.003992403 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 6.10565 # 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 0.766172 0.744209 -0.783764 2 6 0 0.766163 -0.744258 -0.783733 3 6 0 1.883915 -1.416495 -0.099331 4 6 0 2.883336 -0.729081 0.485808 5 6 0 2.883347 0.729058 0.485774 6 6 0 1.883936 1.416460 -0.099396 7 6 0 -0.200173 1.473385 -1.368552 8 6 0 -0.200186 -1.473447 -1.368498 9 1 0 1.865157 -2.506647 -0.096787 10 1 0 3.714319 -1.229219 0.981719 11 1 0 3.714338 1.229207 0.981660 12 1 0 1.865194 2.506613 -0.096901 13 1 0 -0.212162 2.554121 -1.360203 14 1 0 -0.212188 -2.554182 -1.360105 15 16 0 -1.951264 0.000008 0.592477 16 8 0 -1.507635 0.000151 1.924343 17 8 0 -3.141296 -0.000028 -0.156526 18 1 0 -1.027753 -1.055197 -1.925131 19 1 0 -1.027747 1.055122 -1.925165 --------------------------------------------------------------------- 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 1.458139 0.000000 6 C 1.472983 2.527140 2.832955 2.438157 1.346762 7 C 1.344432 2.488726 3.782294 4.218712 3.674322 8 C 2.488726 1.344432 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 2.184336 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 2.136633 3.488372 4.663595 4.875374 4.039884 14 H 3.488372 2.136633 2.697690 4.039884 4.875374 15 S 3.135655 3.135650 4.146526 4.890430 4.890436 16 O 3.613539 3.613583 4.195802 4.677798 4.677768 17 O 4.026863 4.026848 5.221340 6.102483 6.102494 18 H 2.785453 2.148862 3.455705 4.606039 4.928766 19 H 2.148862 2.785453 4.233242 4.928766 4.606040 6 7 8 9 10 6 C 0.000000 7 C 2.440801 0.000000 8 C 3.782294 2.946832 0.000000 9 H 3.923153 4.660862 2.636360 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 2.636361 4.660862 5.013261 4.305709 13 H 2.697690 1.080835 4.027594 5.614521 5.934266 14 H 4.663596 4.027594 1.080834 2.431789 4.759950 15 S 4.146539 3.013768 3.013763 4.617735 5.810451 16 O 4.195736 3.837061 3.837149 4.663125 5.446898 17 O 5.221365 3.505732 3.505705 5.599221 7.057334 18 H 4.233241 2.718160 1.081500 3.717322 5.564828 19 H 3.455705 1.081499 2.718160 4.939439 6.012934 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 4.759950 2.431789 0.000000 14 H 5.934266 5.614522 5.108303 0.000000 15 S 5.810460 4.617755 3.655260 3.655249 0.000000 16 O 5.446856 4.663020 4.357666 4.357797 1.403806 17 O 7.057351 5.599263 4.068457 4.068412 1.406123 18 H 6.012934 4.939439 3.743195 1.797598 2.881784 19 H 5.564828 3.717322 1.797598 3.743194 2.881783 16 17 18 19 16 O 0.000000 17 O 2.645536 0.000000 18 H 4.020261 2.951001 0.000000 19 H 4.020195 2.951019 2.110319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656218 0.6298989 0.6210711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6645042621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.102880870198E-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 0.000393796 0.000005150 -0.000561660 2 6 0.000393825 -0.000005219 -0.000561683 3 6 0.000185753 0.000011315 -0.000204967 4 6 -0.000113593 -0.000011048 0.000245252 5 6 -0.000113614 0.000011074 0.000245262 6 6 0.000185703 -0.000011336 -0.000204943 7 6 0.000564923 -0.000030170 -0.000863584 8 6 0.000564992 0.000030068 -0.000863633 9 1 0.000019011 0.000001516 -0.000024676 10 1 -0.000033230 0.000002190 0.000045786 11 1 -0.000033233 -0.000002185 0.000045787 12 1 0.000019004 -0.000001518 -0.000024673 13 1 0.000049236 -0.000003771 -0.000084626 14 1 0.000049246 0.000003763 -0.000084633 15 16 -0.000885854 -0.000000196 0.001613430 16 8 -0.001152671 0.000000167 0.001023847 17 8 -0.000199167 0.000000213 0.000417230 18 1 0.000052939 0.000007570 -0.000078759 19 1 0.000052935 -0.000007581 -0.000078755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613430 RMS 0.000406026 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 = 0.004166037 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 6.34992 # 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 0.771617 0.744211 -0.791623 2 6 0 0.771608 -0.744261 -0.791592 3 6 0 1.886338 -1.416521 -0.102276 4 6 0 2.881963 -0.729092 0.489264 5 6 0 2.881974 0.729070 0.489231 6 6 0 1.886358 1.416486 -0.102339 7 6 0 -0.192299 1.473035 -1.380672 8 6 0 -0.192311 -1.473098 -1.380619 9 1 0 1.868194 -2.506681 -0.100902 10 1 0 3.710092 -1.229203 0.989946 11 1 0 3.710111 1.229192 0.989888 12 1 0 1.868229 2.506646 -0.101016 13 1 0 -0.204019 2.553723 -1.374147 14 1 0 -0.204044 -2.553786 -1.374050 15 16 0 -1.955941 0.000006 0.600896 16 8 0 -1.519775 0.000153 1.935282 17 8 0 -3.143341 -0.000026 -0.152270 18 1 0 -1.019039 -1.053757 -1.937629 19 1 0 -1.019034 1.053681 -1.937662 --------------------------------------------------------------------- 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 2.874867 2.468688 1.346754 0.000000 5 C 2.468689 2.874866 2.438182 1.458163 0.000000 6 C 1.472995 2.527165 2.833007 2.438182 1.346754 7 C 1.344357 2.488480 3.782137 4.218663 3.674394 8 C 2.488480 1.344357 2.440931 3.674394 4.218662 9 H 3.499696 2.187619 1.090312 2.129752 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129753 13 H 2.136711 3.488254 4.663698 4.875701 4.040407 14 H 3.488254 2.136711 2.698236 4.040407 4.875701 15 S 3.151590 3.151584 4.155010 4.893809 4.893815 16 O 3.638696 3.638741 4.214287 4.690210 4.690179 17 O 4.036031 4.036018 5.225574 6.103064 6.103075 18 H 2.784325 2.148396 3.455624 4.605762 4.928086 19 H 2.148396 2.784326 4.232224 4.928086 4.605762 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782137 2.946133 0.000000 9 H 3.923209 4.660641 2.636598 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 2.636598 4.660641 5.013327 4.305720 13 H 2.698236 1.080771 4.026843 5.614526 5.934621 14 H 4.663698 4.026843 1.080771 2.432549 4.760615 15 S 4.155023 3.034281 3.034276 4.626015 5.810873 16 O 4.214219 3.863564 3.863655 4.680662 5.454950 17 O 5.225597 3.519592 3.519568 5.603698 7.055854 18 H 4.232224 2.716317 1.081474 3.717616 5.564724 19 H 3.455624 1.081474 2.716317 4.938213 6.012244 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 4.760615 2.432548 0.000000 14 H 5.934621 5.614526 5.107508 0.000000 15 S 5.810882 4.626035 3.673077 3.673066 0.000000 16 O 5.454907 4.680554 4.382265 4.382400 1.403861 17 O 7.055870 5.603737 4.080959 4.080919 1.406121 18 H 6.012243 4.938212 3.741080 1.797755 2.903845 19 H 5.564725 3.717616 1.797755 3.741080 2.903843 16 17 18 19 16 O 0.000000 17 O 2.644587 0.000000 18 H 4.044861 2.968251 0.000000 19 H 4.044794 2.968266 2.107438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6545720 0.6269090 0.6197494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3600992888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.104700755436E-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 0.000368223 0.000005047 -0.000521657 2 6 0.000368251 -0.000005112 -0.000521679 3 6 0.000173383 0.000011401 -0.000190248 4 6 -0.000102807 -0.000010468 0.000217366 5 6 -0.000102828 0.000010491 0.000217378 6 6 0.000173334 -0.000011421 -0.000190224 7 6 0.000530231 -0.000025252 -0.000800043 8 6 0.000530301 0.000025154 -0.000800094 9 1 0.000017591 0.000001487 -0.000022529 10 1 -0.000030742 0.000002092 0.000040972 11 1 -0.000030745 -0.000002088 0.000040973 12 1 0.000017584 -0.000001489 -0.000022525 13 1 0.000046103 -0.000003108 -0.000077426 14 1 0.000046112 0.000003100 -0.000077432 15 16 -0.000835257 -0.000000214 0.001521181 16 8 -0.001097386 0.000000175 0.000961622 17 8 -0.000172155 0.000000213 0.000373345 18 1 0.000050406 0.000006160 -0.000074492 19 1 0.000050401 -0.000006170 -0.000074487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521181 RMS 0.000380605 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 = 0.004294292 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 6.59418 # 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 0.777060 0.744211 -0.799423 2 6 0 0.777053 -0.744263 -0.799393 3 6 0 1.888753 -1.416541 -0.105196 4 6 0 2.880654 -0.729103 0.492542 5 6 0 2.880664 0.729081 0.492508 6 6 0 1.888773 1.416506 -0.105259 7 6 0 -0.184395 1.472732 -1.392696 8 6 0 -0.184407 -1.472797 -1.392643 9 1 0 1.871192 -2.506707 -0.104910 10 1 0 3.705968 -1.229187 0.997865 11 1 0 3.705986 1.229177 0.997807 12 1 0 1.871226 2.506672 -0.105023 13 1 0 -0.195860 2.553372 -1.387813 14 1 0 -0.195883 -2.553437 -1.387718 15 16 0 -1.960666 0.000005 0.609385 16 8 0 -1.532122 0.000155 1.946292 17 8 0 -3.145238 -0.000024 -0.148217 18 1 0 -1.010183 -1.052475 -1.950279 19 1 0 -1.010178 1.052397 -1.950311 --------------------------------------------------------------------- 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 2.833048 2.438203 1.346747 7 C 1.344289 2.488264 3.781998 4.218617 3.674453 8 C 2.488264 1.344289 2.441040 3.674452 4.218616 9 H 3.499706 2.187614 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.136783 3.488151 4.663790 4.875994 4.040872 14 H 3.488151 2.136783 2.698723 4.040872 4.875994 15 S 3.167606 3.167601 4.163563 4.897309 4.897315 16 O 3.664000 3.664046 4.232968 4.702957 4.702925 17 O 4.045044 4.045033 5.229670 6.103565 6.103575 18 H 2.783306 2.147963 3.455533 4.605492 4.927458 19 H 2.147963 2.783306 4.231302 4.927459 4.605492 6 7 8 9 10 6 C 0.000000 7 C 2.441041 0.000000 8 C 3.781997 2.945530 0.000000 9 H 3.923252 4.660447 2.636799 0.000000 10 H 3.393932 5.305665 4.572624 2.492904 0.000000 11 H 2.134037 4.572624 5.305664 4.305726 2.458364 12 H 1.090307 2.636800 4.660447 5.013378 4.305726 13 H 2.698723 1.080712 4.026189 5.614530 5.934937 14 H 4.663790 4.026189 1.080712 2.433224 4.761206 15 S 4.163576 3.054896 3.054892 4.634324 5.811417 16 O 4.232899 3.890205 3.890297 4.698333 5.463368 17 O 5.229691 3.533317 3.533296 5.608022 7.054316 18 H 4.231301 2.714682 1.081451 3.717862 5.564608 19 H 3.455533 1.081450 2.714682 4.937106 6.011606 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 4.761206 2.433224 0.000000 14 H 5.934937 5.614530 5.106810 0.000000 15 S 5.811427 4.634345 3.690939 3.690928 0.000000 16 O 5.463323 4.698223 4.406901 4.407039 1.403912 17 O 7.054331 5.608057 4.093319 4.093285 1.406120 18 H 6.011605 4.937106 3.739201 1.797901 2.926263 19 H 5.564608 3.717862 1.797901 3.739201 2.926261 16 17 18 19 16 O 0.000000 17 O 2.643693 0.000000 18 H 4.069855 2.985556 0.000000 19 H 4.069786 2.985567 2.104872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6436696 0.6239191 0.6183992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0565965074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.106404773789E-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 0.000345004 0.000005015 -0.000485336 2 6 0.000345032 -0.000005077 -0.000485357 3 6 0.000161927 0.000011281 -0.000176643 4 6 -0.000092187 -0.000009806 0.000192142 5 6 -0.000092207 0.000009827 0.000192155 6 6 0.000161878 -0.000011300 -0.000176616 7 6 0.000499684 -0.000021361 -0.000744154 8 6 0.000499754 0.000021269 -0.000744208 9 1 0.000016241 0.000001430 -0.000020512 10 1 -0.000028331 0.000001987 0.000036646 11 1 -0.000028335 -0.000001982 0.000036648 12 1 0.000016234 -0.000001432 -0.000020508 13 1 0.000043366 -0.000002582 -0.000071234 14 1 0.000043376 0.000002574 -0.000071241 15 16 -0.000793119 -0.000000231 0.001439915 16 8 -0.001046818 0.000000183 0.000905622 17 8 -0.000147866 0.000000214 0.000333893 18 1 0.000048186 0.000005017 -0.000070609 19 1 0.000048181 -0.000005027 -0.000070604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439915 RMS 0.000358097 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 = 0.004380684 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 6.83844 # 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 0.782499 0.744211 -0.807154 2 6 0 0.782492 -0.744263 -0.807124 3 6 0 1.891160 -1.416557 -0.108083 4 6 0 2.879419 -0.729112 0.495632 5 6 0 2.879430 0.729091 0.495599 6 6 0 1.891178 1.416521 -0.108146 7 6 0 -0.176461 1.472472 -1.404627 8 6 0 -0.176471 -1.472539 -1.404576 9 1 0 1.874142 -2.506726 -0.108793 10 1 0 3.701967 -1.229173 1.005460 11 1 0 3.701984 1.229164 1.005402 12 1 0 1.874175 2.506690 -0.108905 13 1 0 -0.187680 2.553065 -1.401231 14 1 0 -0.187700 -2.553131 -1.401137 15 16 0 -1.965451 0.000004 0.617947 16 8 0 -1.544665 0.000157 1.957366 17 8 0 -3.146989 -0.000021 -0.144372 18 1 0 -1.001185 -1.051333 -1.963073 19 1 0 -1.001182 1.051252 -1.963104 --------------------------------------------------------------------- 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 2.874893 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 2.488074 3.781874 4.218574 3.674499 8 C 2.488074 1.344226 2.441132 3.674499 4.218574 9 H 3.499711 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134037 1.089297 2.184336 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499711 3.923284 3.441860 2.129747 13 H 2.136850 3.488060 4.663872 4.876256 4.041287 14 H 3.488061 2.136850 2.699157 4.041287 4.876256 15 S 3.183706 3.183700 4.172194 4.900953 4.900959 16 O 3.689427 3.689475 4.251829 4.716039 4.716007 17 O 4.053891 4.053881 5.233625 6.103997 6.104006 18 H 2.782383 2.147560 3.455436 4.605231 4.926880 19 H 2.147560 2.782383 4.230464 4.926880 4.605231 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781874 2.945011 0.000000 9 H 3.923284 4.660276 2.636970 0.000000 10 H 3.393932 5.305620 4.572721 2.492918 0.000000 11 H 2.134036 4.572721 5.305620 4.305729 2.458336 12 H 1.090302 2.636970 4.660276 5.013416 4.305729 13 H 2.699157 1.080656 4.025620 5.614533 5.935219 14 H 4.663872 4.025620 1.080656 2.433825 4.761731 15 S 4.172208 3.075623 3.075618 4.642663 5.812113 16 O 4.251758 3.916975 3.917070 4.716113 5.472159 17 O 5.233644 3.546902 3.546885 5.612183 7.052738 18 H 4.230464 2.713231 1.081428 3.718068 5.564481 19 H 3.455436 1.081428 2.713231 4.936108 6.011016 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 4.761731 2.433824 0.000000 14 H 5.935220 5.614534 5.106196 0.000000 15 S 5.812123 4.642684 3.708864 3.708853 0.000000 16 O 5.472113 4.715999 4.431582 4.431724 1.403959 17 O 7.052752 5.612214 4.105539 4.105511 1.406116 18 H 6.011016 4.936108 3.737531 1.798034 2.949030 19 H 5.564481 3.718068 1.798034 3.737531 2.949027 16 17 18 19 16 O 0.000000 17 O 2.642866 0.000000 18 H 4.095221 3.002899 0.000000 19 H 4.095150 3.002907 2.102585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329225 0.6209284 0.6170190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7540727455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.108006025421E-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 0.000324141 0.000005028 -0.000452728 2 6 0.000324168 -0.000005087 -0.000452751 3 6 0.000151556 0.000011024 -0.000164400 4 6 -0.000082099 -0.000009128 0.000169680 5 6 -0.000082120 0.000009147 0.000169693 6 6 0.000151508 -0.000011042 -0.000164372 7 6 0.000472679 -0.000018299 -0.000694877 8 6 0.000472749 0.000018212 -0.000694932 9 1 0.000015002 0.000001356 -0.000018690 10 1 -0.000026056 0.000001879 0.000032810 11 1 -0.000026059 -0.000001875 0.000032812 12 1 0.000014995 -0.000001358 -0.000018687 13 1 0.000040959 -0.000002159 -0.000065866 14 1 0.000040969 0.000002152 -0.000065874 15 16 -0.000757253 -0.000000251 0.001367768 16 8 -0.001001293 0.000000193 0.000855328 17 8 -0.000126311 0.000000217 0.000299178 18 1 0.000046236 0.000004086 -0.000067049 19 1 0.000046231 -0.000004095 -0.000067044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367768 RMS 0.000338180 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 = 0.004436783 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.08271 # 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 0.787930 0.744209 -0.814808 2 6 0 0.787923 -0.744262 -0.814779 3 6 0 1.893557 -1.416568 -0.110935 4 6 0 2.878267 -0.729120 0.498535 5 6 0 2.878277 0.729099 0.498502 6 6 0 1.893575 1.416532 -0.110998 7 6 0 -0.168496 1.472248 -1.416469 8 6 0 -0.168505 -1.472316 -1.416419 9 1 0 1.877041 -2.506739 -0.112548 10 1 0 3.698099 -1.229160 1.012727 11 1 0 3.698116 1.229151 1.012670 12 1 0 1.877072 2.506703 -0.112659 13 1 0 -0.179477 2.552795 -1.414419 14 1 0 -0.179496 -2.552862 -1.414327 15 16 0 -1.970300 0.000002 0.626581 16 8 0 -1.557397 0.000160 1.968493 17 8 0 -3.148595 -0.000018 -0.140730 18 1 0 -0.992053 -1.050314 -1.975995 19 1 0 -0.992050 1.050232 -1.976025 --------------------------------------------------------------------- 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 2.487908 3.781764 4.218534 3.674535 8 C 2.487908 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 2.136912 3.487981 4.663945 4.876490 4.041657 14 H 3.487981 2.136912 2.699545 4.041657 4.876490 15 S 3.199887 3.199881 4.180908 4.904754 4.904761 16 O 3.714961 3.715010 4.270858 4.729455 4.729422 17 O 4.062571 4.062563 5.237442 6.104369 6.104377 18 H 2.781548 2.147186 3.455334 4.604980 4.926347 19 H 2.147186 2.781548 4.229704 4.926348 4.604980 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781764 2.944564 0.000000 9 H 3.923306 4.660126 2.637114 0.000000 10 H 3.393929 5.305578 4.572800 2.492931 0.000000 11 H 2.134036 4.572801 5.305578 4.305729 2.458311 12 H 1.090297 2.637114 4.660126 5.013442 4.305729 13 H 2.699545 1.080604 4.025126 5.614536 5.935471 14 H 4.663945 4.025126 1.080604 2.434358 4.762197 15 S 4.180921 3.096459 3.096454 4.651031 5.812976 16 O 4.270784 3.943864 3.943962 4.733988 5.481328 17 O 5.237459 3.560347 3.560334 5.616179 7.051133 18 H 4.229704 2.711943 1.081407 3.718240 5.564348 19 H 3.455334 1.081407 2.711943 4.935208 6.010472 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 4.762197 2.434358 0.000000 14 H 5.935471 5.614536 5.105657 0.000000 15 S 5.812986 4.651053 3.726859 3.726848 0.000000 16 O 5.481281 4.733871 4.456310 4.456457 1.404001 17 O 7.051145 5.616206 4.117621 4.117598 1.406110 18 H 6.010471 4.935208 3.736046 1.798158 2.972126 19 H 5.564349 3.718240 1.798158 3.736046 2.972123 16 17 18 19 16 O 0.000000 17 O 2.642107 0.000000 18 H 4.120934 3.020264 0.000000 19 H 4.120861 3.020268 2.100547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223384 0.6179365 0.6156075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4526197137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.109516327058E-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=3.98D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 0.000305551 0.000005066 -0.000423705 2 6 0.000305579 -0.000005122 -0.000423729 3 6 0.000142331 0.000010688 -0.000153603 4 6 -0.000072780 -0.000008467 0.000149914 5 6 -0.000072800 0.000008484 0.000149928 6 6 0.000142283 -0.000010706 -0.000153575 7 6 0.000448724 -0.000015888 -0.000651314 8 6 0.000448796 0.000015806 -0.000651372 9 1 0.000013893 0.000001278 -0.000017084 10 1 -0.000023962 0.000001773 0.000029447 11 1 -0.000023964 -0.000001769 0.000029448 12 1 0.000013886 -0.000001279 -0.000017080 13 1 0.000038827 -0.000001820 -0.000061191 14 1 0.000038837 0.000001813 -0.000061199 15 16 -0.000726103 -0.000000271 0.001303301 16 8 -0.000960731 0.000000203 0.000810207 17 8 -0.000107373 0.000000221 0.000269145 18 1 0.000044507 0.000003330 -0.000063770 19 1 0.000044502 -0.000003338 -0.000063765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303301 RMS 0.000320552 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 = 0.004475413 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.32697 # 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 0.793354 0.744205 -0.822385 2 6 0 0.793347 -0.744260 -0.822356 3 6 0 1.895947 -1.416575 -0.113754 4 6 0 2.877200 -0.729127 0.501254 5 6 0 2.877209 0.729107 0.501221 6 6 0 1.895964 1.416539 -0.113816 7 6 0 -0.160504 1.472055 -1.428221 8 6 0 -0.160512 -1.472125 -1.428172 9 1 0 1.879889 -2.506747 -0.116178 10 1 0 3.694370 -1.229147 1.019674 11 1 0 3.694386 1.229140 1.019617 12 1 0 1.879919 2.506711 -0.116288 13 1 0 -0.171255 2.552557 -1.427392 14 1 0 -0.171272 -2.552626 -1.427301 15 16 0 -1.975213 0.000000 0.635280 16 8 0 -1.570314 0.000163 1.979667 17 8 0 -3.150063 -0.000015 -0.137279 18 1 0 -0.982793 -1.049406 -1.989029 19 1 0 -0.982792 1.049322 -1.989058 --------------------------------------------------------------------- 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 2.487761 1.344116 2.441271 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 2.136970 3.487911 4.664009 4.876700 4.041986 14 H 3.487911 2.136970 2.699891 4.041986 4.876700 15 S 3.216145 3.216139 4.189704 4.908717 4.908724 16 O 3.740591 3.740641 4.290049 4.743201 4.743166 17 O 4.071090 4.071083 5.241128 6.104690 6.104696 18 H 2.780791 2.146838 3.455230 4.604740 4.925857 19 H 2.146839 2.780791 4.229014 4.925858 4.604741 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944180 0.000000 9 H 3.923320 4.659993 2.637235 0.000000 10 H 3.393924 5.305539 4.572865 2.492942 0.000000 11 H 2.134037 4.572866 5.305539 4.305727 2.458287 12 H 1.090293 2.637235 4.659993 5.013459 4.305727 13 H 2.699891 1.080555 4.024697 5.614538 5.935695 14 H 4.664009 4.024696 1.080555 2.434833 4.762612 15 S 4.189718 3.117395 3.117391 4.659430 5.814012 16 O 4.289973 3.970861 3.970962 4.751954 5.490873 17 O 5.241142 3.573652 3.573644 5.620016 7.049509 18 H 4.229013 2.710799 1.081388 3.718382 5.564212 19 H 3.455230 1.081388 2.710800 4.934395 6.009970 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 4.762612 2.434832 0.000000 14 H 5.935695 5.614538 5.105184 0.000000 15 S 5.814023 4.659453 3.744920 3.744909 0.000000 16 O 5.490824 4.751833 4.481086 4.481237 1.404037 17 O 7.049519 5.620039 4.129566 4.129550 1.406101 18 H 6.009969 4.934395 3.734725 1.798271 2.995521 19 H 5.564212 3.718382 1.798270 3.734725 2.995518 16 17 18 19 16 O 0.000000 17 O 2.641414 0.000000 18 H 4.146966 3.037641 0.000000 19 H 4.146890 3.037640 2.098728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119242 0.6149437 0.6141642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1523398700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.110946196370E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-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= 56 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 0.000289071 0.000005105 -0.000397997 2 6 0.000289105 -0.000005160 -0.000398034 3 6 0.000134239 0.000010313 -0.000144223 4 6 -0.000064359 -0.000007849 0.000132674 5 6 -0.000064378 0.000007863 0.000132690 6 6 0.000134195 -0.000010331 -0.000144197 7 6 0.000427407 -0.000013991 -0.000612726 8 6 0.000427469 0.000013918 -0.000612771 9 1 0.000012917 0.000001201 -0.000015692 10 1 -0.000022074 0.000001672 0.000026518 11 1 -0.000022076 -0.000001671 0.000026519 12 1 0.000012913 -0.000001202 -0.000015690 13 1 0.000036926 -0.000001546 -0.000057096 14 1 0.000036932 0.000001539 -0.000057100 15 16 -0.000698561 -0.000000292 0.001245418 16 8 -0.000924796 0.000000216 0.000769676 17 8 -0.000090844 0.000000223 0.000243498 18 1 0.000042959 0.000002714 -0.000060737 19 1 0.000042953 -0.000002721 -0.000060732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245418 RMS 0.000304930 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 = 0.004508007 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.57123 # 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 0.798770 0.744201 -0.829885 2 6 0 0.798764 -0.744256 -0.829857 3 6 0 1.898332 -1.416579 -0.116542 4 6 0 2.876218 -0.729134 0.503796 5 6 0 2.876227 0.729113 0.503764 6 6 0 1.898348 1.416543 -0.116604 7 6 0 -0.152487 1.471890 -1.439882 8 6 0 -0.152494 -1.471961 -1.439834 9 1 0 1.882692 -2.506752 -0.119695 10 1 0 3.690777 -1.229136 1.026315 11 1 0 3.690793 1.229129 1.026258 12 1 0 1.882720 2.506715 -0.119804 13 1 0 -0.163017 2.552348 -1.440161 14 1 0 -0.163032 -2.552419 -1.440071 15 16 0 -1.980189 -0.000002 0.644037 16 8 0 -1.583412 0.000166 1.990878 17 8 0 -3.151401 -0.000012 -0.134005 18 1 0 -0.973418 -1.048595 -2.002154 19 1 0 -0.973418 1.048509 -2.002182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833122 2.438248 1.346723 7 C 1.344068 2.487632 3.781580 4.218465 3.674586 8 C 2.487632 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134038 1.089282 2.184329 11 H 3.470478 3.962732 3.393918 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.137023 3.487849 4.664066 4.876888 4.042280 14 H 3.487849 2.137023 2.700201 4.042280 4.876888 15 S 3.232476 3.232469 4.198583 4.912839 4.912846 16 O 3.766310 3.766361 4.309401 4.757267 4.757232 17 O 4.079455 4.079451 5.244691 6.104965 6.104971 18 H 2.780105 2.146517 3.455126 4.604513 4.925407 19 H 2.146517 2.780105 4.228386 4.925407 4.604513 6 7 8 9 10 6 C 0.000000 7 C 2.441323 0.000000 8 C 3.781580 2.943850 0.000000 9 H 3.923327 4.659875 2.637335 0.000000 10 H 3.393918 5.305502 4.572919 2.492953 0.000000 11 H 2.134037 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637336 4.659875 5.013467 4.305722 13 H 2.700200 1.080510 4.024323 5.614538 5.935895 14 H 4.664066 4.024322 1.080510 2.435255 4.762981 15 S 4.198598 3.138420 3.138415 4.667861 5.815218 16 O 4.309322 3.997954 3.998058 4.770014 5.500785 17 O 5.244702 3.586822 3.586818 5.623704 7.047872 18 H 4.228386 2.709782 1.081369 3.718499 5.564075 19 H 3.455126 1.081369 2.709782 4.933660 6.009507 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 4.762980 2.435254 0.000000 14 H 5.935895 5.614539 5.104767 0.000000 15 S 5.815229 4.667885 3.763042 3.763030 0.000000 16 O 5.500735 4.769889 4.505905 4.506061 1.404070 17 O 7.047881 5.623723 4.141379 4.141369 1.406090 18 H 6.009507 4.933659 3.733547 1.798374 3.019182 19 H 5.564076 3.718499 1.798374 3.733547 3.019179 16 17 18 19 16 O 0.000000 17 O 2.640780 0.000000 18 H 4.173284 3.055015 0.000000 19 H 4.173206 3.055011 2.097104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6016860 0.6126887 0.6119506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8533422536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.112304865008E-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=6.36D-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= 56 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 0.000274525 0.000005141 -0.000375333 2 6 0.000274548 -0.000005191 -0.000375354 3 6 0.000127174 0.000009927 -0.000136112 4 6 -0.000056866 -0.000007287 0.000117713 5 6 -0.000056884 0.000007297 0.000117727 6 6 0.000127133 -0.000009945 -0.000136087 7 6 0.000408324 -0.000012501 -0.000578395 8 6 0.000408389 0.000012429 -0.000578450 9 1 0.000012075 0.000001129 -0.000014502 10 1 -0.000020389 0.000001580 0.000023986 11 1 -0.000020392 -0.000001578 0.000023988 12 1 0.000012069 -0.000001131 -0.000014499 13 1 0.000035223 -0.000001324 -0.000053502 14 1 0.000035230 0.000001318 -0.000053507 15 16 -0.000673857 -0.000000314 0.001193237 16 8 -0.000892955 0.000000229 0.000733180 17 8 -0.000076470 0.000000228 0.000221756 18 1 0.000041563 0.000002217 -0.000057925 19 1 0.000041558 -0.000002224 -0.000057920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193237 RMS 0.000291046 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 = 0.004542101 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.81550 # 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 0.804182 0.744195 -0.837313 2 6 0 0.804176 -0.744251 -0.837285 3 6 0 1.900716 -1.416581 -0.119306 4 6 0 2.875317 -0.729139 0.506174 5 6 0 2.875326 0.729119 0.506141 6 6 0 1.900731 1.416544 -0.119367 7 6 0 -0.144451 1.471746 -1.451451 8 6 0 -0.144456 -1.471819 -1.451403 9 1 0 1.885455 -2.506752 -0.123112 10 1 0 3.687315 -1.229126 1.032669 11 1 0 3.687330 1.229119 1.032613 12 1 0 1.885482 2.506715 -0.123220 13 1 0 -0.154769 2.552163 -1.452734 14 1 0 -0.154782 -2.552236 -1.452647 15 16 0 -1.985221 -0.000005 0.652845 16 8 0 -1.596689 0.000170 2.002118 17 8 0 -3.152617 -0.000008 -0.130890 18 1 0 -0.963939 -1.047868 -2.015351 19 1 0 -0.963940 1.047781 -2.015377 --------------------------------------------------------------------- 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 2.833124 2.438252 1.346718 7 C 1.344023 2.487517 3.781501 4.218435 3.674604 8 C 2.487517 1.344023 2.441365 3.674604 4.218434 9 H 3.499699 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470493 2.134039 1.089277 2.184325 11 H 3.470493 3.962737 3.393911 2.184326 1.089277 12 H 2.187605 3.499699 3.923328 3.441898 2.129727 13 H 2.137072 3.487793 4.664116 4.877057 4.042543 14 H 3.487793 2.137072 2.700478 4.042544 4.877057 15 S 3.248873 3.248866 4.207542 4.917111 4.917119 16 O 3.792113 3.792167 4.328911 4.771643 4.771607 17 O 4.087680 4.087677 5.248141 6.105200 6.105205 18 H 2.779481 2.146218 3.455022 4.604298 4.924993 19 H 2.146218 2.779481 4.227815 4.924993 4.604298 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943565 0.000000 9 H 3.923327 4.659770 2.637420 0.000000 10 H 3.393911 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659770 5.013467 4.305716 13 H 2.700478 1.080467 4.023996 5.614538 5.936074 14 H 4.664116 4.023996 1.080467 2.435631 4.763310 15 S 4.207558 3.159518 3.159512 4.676326 5.816586 16 O 4.328829 4.025130 4.025238 4.788172 5.511052 17 O 5.248150 3.599862 3.599863 5.627254 7.046223 18 H 4.227814 2.708875 1.081352 3.718595 5.563941 19 H 3.455023 1.081352 2.708875 4.932994 6.009081 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 4.763309 2.435630 0.000000 14 H 5.936075 5.614538 5.104399 0.000000 15 S 5.816597 4.676352 3.781215 3.781202 0.000000 16 O 5.510999 4.788042 4.530763 4.530924 1.404099 17 O 7.046231 5.627269 4.153064 4.153061 1.406078 18 H 6.009081 4.932993 3.732495 1.798469 3.043075 19 H 5.563941 3.718595 1.798469 3.732496 3.043071 16 17 18 19 16 O 0.000000 17 O 2.640196 0.000000 18 H 4.199859 3.072379 0.000000 19 H 4.199777 3.072370 2.095649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916281 0.6111812 0.6089581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5557351941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.113600314251E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 0.000261644 0.000005161 -0.000355280 2 6 0.000261668 -0.000005209 -0.000355305 3 6 0.000121051 0.000009555 -0.000129135 4 6 -0.000050303 -0.000006797 0.000104766 5 6 -0.000050319 0.000006805 0.000104778 6 6 0.000121011 -0.000009573 -0.000129108 7 6 0.000391171 -0.000011324 -0.000547772 8 6 0.000391235 0.000011257 -0.000547826 9 1 0.000011348 0.000001066 -0.000013495 10 1 -0.000018901 0.000001497 0.000021794 11 1 -0.000018904 -0.000001495 0.000021794 12 1 0.000011343 -0.000001067 -0.000013492 13 1 0.000033686 -0.000001146 -0.000050321 14 1 0.000033696 0.000001141 -0.000050330 15 16 -0.000651399 -0.000000340 0.001145985 16 8 -0.000864654 0.000000242 0.000700136 17 8 -0.000063942 0.000000235 0.000203422 18 1 0.000040287 0.000001812 -0.000055307 19 1 0.000040281 -0.000001819 -0.000055302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145985 RMS 0.000278649 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 = 0.004588833 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 8.05976 # 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 0.809590 0.744189 -0.844673 2 6 0 0.809585 -0.744246 -0.844646 3 6 0 1.903102 -1.416579 -0.122051 4 6 0 2.874494 -0.729144 0.508397 5 6 0 2.874503 0.729123 0.508365 6 6 0 1.903116 1.416542 -0.122112 7 6 0 -0.136398 1.471622 -1.462927 8 6 0 -0.136402 -1.471696 -1.462881 9 1 0 1.888186 -2.506750 -0.126444 10 1 0 3.683975 -1.229116 1.038757 11 1 0 3.683989 1.229110 1.038701 12 1 0 1.888212 2.506713 -0.126552 13 1 0 -0.146514 2.551999 -1.465122 14 1 0 -0.146525 -2.552073 -1.465036 15 16 0 -1.990305 -0.000008 0.661697 16 8 0 -1.610140 0.000174 2.013380 17 8 0 -3.153717 -0.000004 -0.127916 18 1 0 -0.954368 -1.047216 -2.028597 19 1 0 -0.954370 1.047127 -2.028623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488434 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468766 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 2.487413 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 2.137118 3.487743 4.664159 4.877209 4.042780 14 H 3.487743 2.137118 2.700727 4.042780 4.877210 15 S 3.265332 3.265324 4.216580 4.921525 4.921534 16 O 3.817999 3.818055 4.348577 4.786316 4.786278 17 O 4.095774 4.095774 5.251489 6.105397 6.105400 18 H 2.778913 2.145941 3.454921 4.604096 4.924613 19 H 2.145941 2.778913 4.227294 4.924613 4.604096 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943318 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393903 5.305436 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637491 4.659675 5.013462 4.305708 13 H 2.700727 1.080427 4.023709 5.614535 5.936235 14 H 4.664159 4.023708 1.080427 2.435967 4.763605 15 S 4.216597 3.180675 3.180669 4.684828 5.818103 16 O 4.348493 4.052381 4.052492 4.806433 5.521656 17 O 5.251495 3.612777 3.612783 5.630681 7.044563 18 H 4.227293 2.708063 1.081336 3.718674 5.563809 19 H 3.454921 1.081336 2.708063 4.932388 6.008689 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 4.763604 2.435967 0.000000 14 H 5.936235 5.614536 5.104072 0.000000 15 S 5.818116 4.684856 3.799429 3.799415 0.000000 16 O 5.521602 4.806299 4.555655 4.555822 1.404127 17 O 7.044569 5.630691 4.164626 4.164630 1.406065 18 H 6.008689 4.932388 3.731552 1.798556 3.067164 19 H 5.563809 3.718674 1.798556 3.731553 3.067160 16 17 18 19 16 O 0.000000 17 O 2.639656 0.000000 18 H 4.226659 3.089721 0.000000 19 H 4.226575 3.089708 2.094343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817538 0.6096422 0.6059670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2596251802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.114839337820E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000250218 0.000005163 -0.000337502 2 6 0.000250239 -0.000005210 -0.000337522 3 6 0.000115723 0.000009204 -0.000123133 4 6 -0.000044604 -0.000006359 0.000093568 5 6 -0.000044619 0.000006365 0.000093580 6 6 0.000115682 -0.000009220 -0.000123107 7 6 0.000375620 -0.000010398 -0.000520274 8 6 0.000375691 0.000010332 -0.000520338 9 1 0.000010726 0.000001012 -0.000012641 10 1 -0.000017597 0.000001421 0.000019891 11 1 -0.000017600 -0.000001418 0.000019893 12 1 0.000010719 -0.000001013 -0.000012636 13 1 0.000032294 -0.000001002 -0.000047496 14 1 0.000032302 0.000000997 -0.000047504 15 16 -0.000630706 -0.000000376 0.001102948 16 8 -0.000839312 0.000000261 0.000670026 17 8 -0.000052984 0.000000248 0.000187971 18 1 0.000039108 0.000001483 -0.000052866 19 1 0.000039102 -0.000001489 -0.000052860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102948 RMS 0.000267505 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 = 0.000000013 at pt 45 Maximum DWI gradient std dev = 0.004652854 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 8.30403 # 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 0.814997 0.744181 -0.851971 2 6 0 0.814993 -0.744239 -0.851944 3 6 0 1.905491 -1.416576 -0.124783 4 6 0 2.873743 -0.729148 0.510478 5 6 0 2.873751 0.729128 0.510446 6 6 0 1.905505 1.416539 -0.124843 7 6 0 -0.128332 1.471513 -1.474311 8 6 0 -0.128335 -1.471588 -1.474266 9 1 0 1.890893 -2.506745 -0.129706 10 1 0 3.680746 -1.229107 1.044602 11 1 0 3.680760 1.229102 1.044546 12 1 0 1.890917 2.506708 -0.129813 13 1 0 -0.138259 2.551853 -1.477333 14 1 0 -0.138268 -2.551928 -1.477250 15 16 0 -1.995433 -0.000011 0.670586 16 8 0 -1.623761 0.000178 2.024656 17 8 0 -3.154709 0.000000 -0.125066 18 1 0 -0.944718 -1.046628 -2.041877 19 1 0 -0.944722 1.046537 -2.041900 --------------------------------------------------------------------- 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 3.781365 4.218383 3.674629 8 C 2.487320 1.343946 2.441430 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441900 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 2.137160 3.487696 4.664197 4.877347 4.042994 14 H 3.487696 2.137160 2.700951 4.042994 4.877347 15 S 3.281847 3.281840 4.225693 4.926069 4.926078 16 O 3.843965 3.844023 4.368399 4.801271 4.801231 17 O 4.103751 4.103752 5.254743 6.105556 6.105558 18 H 2.778393 2.145684 3.454823 4.603906 4.924262 19 H 2.145685 2.778394 4.226817 4.924263 4.603907 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781365 2.943101 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 2.700951 1.080389 4.023454 5.614532 5.936380 14 H 4.664197 4.023454 1.080389 2.436269 4.763870 15 S 4.225712 3.201879 3.201872 4.693369 5.819758 16 O 4.368311 4.079694 4.079811 4.824804 5.532581 17 O 5.254746 3.625572 3.625583 5.633994 7.042888 18 H 4.226816 2.707332 1.081321 3.718739 5.563682 19 H 3.454823 1.081321 2.707333 4.931836 6.008328 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 4.763870 2.436268 0.000000 14 H 5.936380 5.614532 5.103780 0.000000 15 S 5.819771 4.693399 3.817677 3.817662 0.000000 16 O 5.532524 4.824665 4.580577 4.580751 1.404153 17 O 7.042892 5.633999 4.176069 4.176081 1.406052 18 H 6.008327 4.931835 3.730703 1.798637 3.091418 19 H 5.563683 3.718739 1.798637 3.730703 3.091414 16 17 18 19 16 O 0.000000 17 O 2.639149 0.000000 18 H 4.253657 3.107033 0.000000 19 H 4.253568 3.107015 2.093164 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720648 0.6080724 0.6029786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9651132172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000360 0.000000 -0.000499 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) = -0.116027627266E-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 0.000239987 0.000005154 -0.000321621 2 6 0.000240013 -0.000005201 -0.000321650 3 6 0.000111062 0.000008879 -0.000117923 4 6 -0.000039684 -0.000005999 0.000083843 5 6 -0.000039702 0.000006005 0.000083853 6 6 0.000111021 -0.000008896 -0.000117893 7 6 0.000361413 -0.000009660 -0.000495417 8 6 0.000361484 0.000009600 -0.000495482 9 1 0.000010188 0.000000964 -0.000011916 10 1 -0.000016457 0.000001356 0.000018235 11 1 -0.000016458 -0.000001355 0.000018236 12 1 0.000010183 -0.000000966 -0.000011913 13 1 0.000031014 -0.000000887 -0.000044968 14 1 0.000031024 0.000000882 -0.000044977 15 16 -0.000611407 -0.000000406 0.001063500 16 8 -0.000816370 0.000000277 0.000642351 17 8 -0.000043309 0.000000258 0.000174889 18 1 0.000038003 0.000001219 -0.000050576 19 1 0.000037996 -0.000001225 -0.000050571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063500 RMS 0.000257401 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 = 0.004737389 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.54829 # 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 0.820406 0.744173 -0.859211 2 6 0 0.820402 -0.744232 -0.859185 3 6 0 1.907888 -1.416571 -0.127508 4 6 0 2.873058 -0.729151 0.512429 5 6 0 2.873065 0.729131 0.512397 6 6 0 1.907900 1.416533 -0.127567 7 6 0 -0.120258 1.471417 -1.485602 8 6 0 -0.120259 -1.471493 -1.485559 9 1 0 1.893581 -2.506739 -0.132913 10 1 0 3.677619 -1.229098 1.050224 11 1 0 3.677632 1.229093 1.050169 12 1 0 1.893603 2.506701 -0.133018 13 1 0 -0.130007 2.551720 -1.489376 14 1 0 -0.130013 -2.551797 -1.489295 15 16 0 -2.000601 -0.000015 0.679506 16 8 0 -1.637549 0.000183 2.035941 17 8 0 -3.155599 0.000004 -0.122324 18 1 0 -0.934999 -1.046094 -2.055170 19 1 0 -0.935005 1.046001 -2.055192 --------------------------------------------------------------------- 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 2.438254 1.346707 7 C 1.343911 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343911 2.441454 3.674639 4.218360 9 H 3.499663 2.187605 1.090274 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184314 11 H 3.470537 3.962752 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.137199 3.487652 4.664229 4.877472 4.043188 14 H 3.487652 2.137199 2.701155 4.043188 4.877472 15 S 3.298415 3.298407 4.234878 4.930730 4.930740 16 O 3.870009 3.870069 4.388374 4.816492 4.816450 17 O 4.111618 4.111622 5.257909 6.105676 6.105676 18 H 2.777916 2.145446 3.454728 4.603729 4.923940 19 H 2.145446 2.777917 4.226378 4.923940 4.603729 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 5.305380 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305380 4.305690 2.458191 12 H 1.090275 2.637600 4.659510 5.013439 4.305690 13 H 2.701155 1.080354 4.023227 5.614526 5.936511 14 H 4.664230 4.023227 1.080354 2.436541 4.764110 15 S 4.234898 3.223118 3.223110 4.701951 5.821534 16 O 4.388283 4.107063 4.107184 4.843291 5.543806 17 O 5.257909 3.638252 3.638269 5.637205 7.041195 18 H 4.226378 2.706671 1.081307 3.718793 5.563561 19 H 3.454728 1.081306 2.706672 4.931330 6.007994 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 4.764110 2.436541 0.000000 14 H 5.936511 5.614526 5.103517 0.000000 15 S 5.821549 4.701983 3.835951 3.835934 0.000000 16 O 5.543746 4.843145 4.605528 4.605709 1.404180 17 O 7.041196 5.637205 4.187397 4.187418 1.406041 18 H 6.007993 4.931329 3.729933 1.798711 3.115805 19 H 5.563561 3.718793 1.798710 3.729934 3.115802 16 17 18 19 16 O 0.000000 17 O 2.638670 0.000000 18 H 4.280825 3.124305 0.000000 19 H 4.280733 3.124280 2.092095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625621 0.6064728 0.5999941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6722977241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.117169852751E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-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 0.000230759 0.000005126 -0.000307314 2 6 0.000230782 -0.000005170 -0.000307343 3 6 0.000106926 0.000008586 -0.000113367 4 6 -0.000035446 -0.000005676 0.000075358 5 6 -0.000035459 0.000005679 0.000075373 6 6 0.000106887 -0.000008602 -0.000113342 7 6 0.000348272 -0.000009075 -0.000472735 8 6 0.000348348 0.000009017 -0.000472804 9 1 0.000009721 0.000000924 -0.000011300 10 1 -0.000015458 0.000001297 0.000016780 11 1 -0.000015461 -0.000001295 0.000016782 12 1 0.000009715 -0.000000924 -0.000011295 13 1 0.000029829 -0.000000794 -0.000042680 14 1 0.000029839 0.000000789 -0.000042689 15 16 -0.000593163 -0.000000436 0.001027015 16 8 -0.000795326 0.000000294 0.000616674 17 8 -0.000034665 0.000000267 0.000163731 18 1 0.000036954 0.000001004 -0.000048425 19 1 0.000036947 -0.000001010 -0.000048418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027015 RMS 0.000248141 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 = 0.004842368 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.79256 # 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 0.825816 0.744163 -0.866400 2 6 0 0.825814 -0.744223 -0.866374 3 6 0 1.910293 -1.416565 -0.130230 4 6 0 2.872431 -0.729154 0.514260 5 6 0 2.872438 0.729134 0.514228 6 6 0 1.910305 1.416527 -0.130288 7 6 0 -0.112179 1.471330 -1.496802 8 6 0 -0.112178 -1.471408 -1.496761 9 1 0 1.896256 -2.506731 -0.136076 10 1 0 3.674582 -1.229090 1.055643 11 1 0 3.674595 1.229086 1.055588 12 1 0 1.896277 2.506692 -0.136180 13 1 0 -0.121761 2.551599 -1.501260 14 1 0 -0.121764 -2.551677 -1.501182 15 16 0 -2.005802 -0.000019 0.688453 16 8 0 -1.651500 0.000189 2.047228 17 8 0 -3.156389 0.000009 -0.119676 18 1 0 -0.925224 -1.045607 -2.068463 19 1 0 -0.925232 1.045513 -2.068483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468810 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218340 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 1.089255 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089255 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.137235 3.487610 4.664257 4.877586 4.043365 14 H 3.487610 2.137235 2.701341 4.043365 4.877586 15 S 3.315032 3.315022 4.244130 4.935498 4.935508 16 O 3.896129 3.896192 4.408502 4.831966 4.831922 17 O 4.119384 4.119391 5.260994 6.105754 6.105753 18 H 2.777477 2.145224 3.454637 4.603563 4.923641 19 H 2.145224 2.777478 4.225974 4.923642 4.603563 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 2.637643 4.659437 5.013423 4.305680 13 H 2.701341 1.080321 4.023021 5.614519 5.936630 14 H 4.664257 4.023021 1.080321 2.436789 4.764329 15 S 4.244152 3.244382 3.244373 4.710574 5.823418 16 O 4.408406 4.134479 4.134606 4.861897 5.555314 17 O 5.260990 3.650819 3.650843 5.640322 7.039476 18 H 4.225973 2.706069 1.081293 3.718838 5.563445 19 H 3.454637 1.081293 2.706070 4.930865 6.007684 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 4.764329 2.436788 0.000000 14 H 5.936631 5.614519 5.103277 0.000000 15 S 5.823434 4.710609 3.854245 3.854226 0.000000 16 O 5.555252 4.861744 4.630504 4.630694 1.404208 17 O 7.039475 5.640316 4.198613 4.198644 1.406031 18 H 6.007683 4.930864 3.729231 1.798779 3.140301 19 H 5.563446 3.718838 1.798779 3.729231 3.140297 16 17 18 19 16 O 0.000000 17 O 2.638212 0.000000 18 H 4.308141 3.141525 0.000000 19 H 4.308045 3.141495 2.091119 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532457 0.6048445 0.5970147 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3812697545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000366 0.000000 -0.000498 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) = -0.118269781107E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.16D-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 0.000222286 0.000005102 -0.000294263 2 6 0.000222313 -0.000005144 -0.000294293 3 6 0.000103230 0.000008317 -0.000109325 4 6 -0.000031802 -0.000005416 0.000067889 5 6 -0.000031819 0.000005419 0.000067903 6 6 0.000103189 -0.000008333 -0.000109294 7 6 0.000335993 -0.000008608 -0.000451829 8 6 0.000336072 0.000008552 -0.000451901 9 1 0.000009315 0.000000888 -0.000010768 10 1 -0.000014580 0.000001246 0.000015491 11 1 -0.000014581 -0.000001245 0.000015492 12 1 0.000009310 -0.000000890 -0.000010766 13 1 0.000028723 -0.000000721 -0.000040601 14 1 0.000028733 0.000000716 -0.000040610 15 16 -0.000575682 -0.000000470 0.000992940 16 8 -0.000775745 0.000000313 0.000592583 17 8 -0.000026823 0.000000279 0.000154101 18 1 0.000035937 0.000000829 -0.000046378 19 1 0.000035931 -0.000000834 -0.000046371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992940 RMS 0.000239552 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 = 0.004970926 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 9.03682 # 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 0.831231 0.744153 -0.873541 2 6 0 0.831229 -0.744214 -0.873516 3 6 0 1.912708 -1.416558 -0.132954 4 6 0 2.871858 -0.729156 0.515980 5 6 0 2.871865 0.729137 0.515949 6 6 0 1.912719 1.416519 -0.133011 7 6 0 -0.104097 1.471251 -1.507912 8 6 0 -0.104094 -1.471331 -1.507873 9 1 0 1.898925 -2.506721 -0.139208 10 1 0 3.671625 -1.229082 1.060877 11 1 0 3.671638 1.229079 1.060823 12 1 0 1.898944 2.506683 -0.139311 13 1 0 -0.113525 2.551488 -1.512993 14 1 0 -0.113525 -2.551568 -1.512917 15 16 0 -2.011030 -0.000023 0.697423 16 8 0 -1.665612 0.000195 2.058513 17 8 0 -3.157082 0.000015 -0.117112 18 1 0 -0.915403 -1.045159 -2.081741 19 1 0 -0.915412 1.045063 -2.081759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488367 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 2.487082 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090268 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.137269 3.487570 4.664281 4.877691 4.043528 14 H 3.487570 2.137269 2.701512 4.043528 4.877691 15 S 3.331692 3.331682 4.253448 4.940360 4.940371 16 O 3.922326 3.922391 4.428780 4.847680 4.847634 17 O 4.127053 4.127063 5.264000 6.105786 6.105783 18 H 2.777069 2.145017 3.454551 4.603407 4.923364 19 H 2.145017 2.777070 4.225599 4.923365 4.603408 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942581 0.000000 9 H 3.923270 4.659368 2.637681 0.000000 10 H 3.393866 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637681 4.659368 5.013404 4.305669 13 H 2.701512 1.080290 4.022833 5.614510 5.936740 14 H 4.664281 4.022833 1.080290 2.437016 4.764531 15 S 4.253471 3.265661 3.265651 4.719241 5.825397 16 O 4.428680 4.161938 4.162071 4.880628 5.567091 17 O 5.263993 3.663274 3.663305 5.643352 7.037726 18 H 4.225598 2.705516 1.081281 3.718876 5.563336 19 H 3.454551 1.081281 2.705517 4.930433 6.007397 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 4.764530 2.437015 0.000000 14 H 5.936740 5.614510 5.103056 0.000000 15 S 5.825415 4.719279 3.872554 3.872532 0.000000 16 O 5.567026 4.880468 4.655505 4.655704 1.404236 17 O 7.037723 5.643339 4.209720 4.209760 1.406024 18 H 6.007396 4.930432 3.728586 1.798842 3.164879 19 H 5.563336 3.718876 1.798842 3.728586 3.164875 16 17 18 19 16 O 0.000000 17 O 2.637769 0.000000 18 H 4.335583 3.158684 0.000000 19 H 4.335482 3.158647 2.090222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441152 0.6031884 0.5940415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0921158267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.119330377636E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-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 0.000214431 0.000005048 -0.000282216 2 6 0.000214453 -0.000005089 -0.000282244 3 6 0.000099853 0.000008071 -0.000105689 4 6 -0.000028642 -0.000005176 0.000061256 5 6 -0.000028658 0.000005180 0.000061272 6 6 0.000099812 -0.000008088 -0.000105659 7 6 0.000324336 -0.000008219 -0.000432321 8 6 0.000324421 0.000008165 -0.000432402 9 1 0.000008951 0.000000858 -0.000010305 10 1 -0.000013801 0.000001203 0.000014339 11 1 -0.000013804 -0.000001201 0.000014340 12 1 0.000008945 -0.000000859 -0.000010300 13 1 0.000027678 -0.000000661 -0.000038684 14 1 0.000027688 0.000000657 -0.000038694 15 16 -0.000558741 -0.000000506 0.000960781 16 8 -0.000757228 0.000000331 0.000569722 17 8 -0.000019575 0.000000293 0.000145651 18 1 0.000034944 0.000000687 -0.000044427 19 1 0.000034937 -0.000000692 -0.000044420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960781 RMS 0.000231484 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 = 0.005119757 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 9.28109 # 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 0.836649 0.744143 -0.880639 2 6 0 0.836648 -0.744204 -0.880614 3 6 0 1.915135 -1.416550 -0.135684 4 6 0 2.871334 -0.729158 0.517597 5 6 0 2.871340 0.729139 0.517566 6 6 0 1.915144 1.416511 -0.135740 7 6 0 -0.096016 1.471178 -1.518932 8 6 0 -0.096012 -1.471259 -1.518895 9 1 0 1.901591 -2.506711 -0.142318 10 1 0 3.668741 -1.229075 1.065940 11 1 0 3.668753 1.229072 1.065886 12 1 0 1.901609 2.506672 -0.142419 13 1 0 -0.105302 2.551384 -1.524582 14 1 0 -0.105299 -2.551465 -1.524510 15 16 0 -2.016280 -0.000028 0.706414 16 8 0 -1.679882 0.000202 2.069793 17 8 0 -3.157678 0.000020 -0.114623 18 1 0 -0.905545 -1.044745 -2.094990 19 1 0 -0.905557 1.044647 -2.095005 --------------------------------------------------------------------- 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 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833061 2.438246 1.346700 7 C 1.343824 2.487012 3.781148 4.218305 3.674664 8 C 2.487012 1.343824 2.441511 3.674664 4.218305 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184299 1.089245 12 H 2.187605 3.499610 3.923251 3.441887 2.129691 13 H 2.137301 3.487530 4.664301 4.877788 4.043680 14 H 3.487530 2.137301 2.701670 4.043680 4.877788 15 S 3.348392 3.348381 4.262826 4.945307 4.945319 16 O 3.948597 3.948666 4.449208 4.863625 4.863577 17 O 4.134627 4.134640 5.266929 6.105767 6.105762 18 H 2.776690 2.144823 3.454469 4.603262 4.923106 19 H 2.144824 2.776691 4.225250 4.923107 4.603262 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923251 4.659303 2.637715 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 1.090266 2.637715 4.659303 5.013383 4.305658 13 H 2.701670 1.080261 4.022658 5.614500 5.936841 14 H 4.664301 4.022658 1.080261 2.437225 4.764717 15 S 4.262852 3.286948 3.286936 4.727951 5.827460 16 O 4.449104 4.189433 4.189573 4.899489 5.579123 17 O 5.266917 3.675617 3.675656 5.646297 7.035936 18 H 4.225249 2.705004 1.081269 3.718909 5.563232 19 H 3.454469 1.081269 2.705005 4.930032 6.007128 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 4.764717 2.437224 0.000000 14 H 5.936841 5.614500 5.102849 0.000000 15 S 5.827479 4.727993 3.890872 3.890848 0.000000 16 O 5.579054 4.899321 4.680530 4.680740 1.404267 17 O 7.035931 5.646278 4.220716 4.220767 1.406019 18 H 6.007127 4.930031 3.727989 1.798902 3.189518 19 H 5.563232 3.718909 1.798901 3.727989 3.189515 16 17 18 19 16 O 0.000000 17 O 2.637338 0.000000 18 H 4.363133 3.175766 0.000000 19 H 4.363025 3.175722 2.089392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351698 0.6015058 0.5910757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8049173853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.120353912538E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000207004 0.000004995 -0.000270924 2 6 0.000207032 -0.000005037 -0.000270960 3 6 0.000096726 0.000007849 -0.000102355 4 6 -0.000025891 -0.000004987 0.000055301 5 6 -0.000025906 0.000004989 0.000055315 6 6 0.000096684 -0.000007864 -0.000102323 7 6 0.000313150 -0.000007901 -0.000413919 8 6 0.000313236 0.000007851 -0.000414001 9 1 0.000008622 0.000000832 -0.000009895 10 1 -0.000013102 0.000001163 0.000013290 11 1 -0.000013104 -0.000001162 0.000013290 12 1 0.000008616 -0.000000833 -0.000009890 13 1 0.000026675 -0.000000613 -0.000036896 14 1 0.000026685 0.000000609 -0.000036906 15 16 -0.000542122 -0.000000543 0.000930080 16 8 -0.000739451 0.000000351 0.000547790 17 8 -0.000012758 0.000000306 0.000138091 18 1 0.000033956 0.000000569 -0.000042548 19 1 0.000033948 -0.000000574 -0.000042540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930080 RMS 0.000223805 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 = 0.005291828 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 9.52535 # 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 0.842071 0.744131 -0.887696 2 6 0 0.842071 -0.744194 -0.887672 3 6 0 1.917574 -1.416542 -0.138423 4 6 0 2.870854 -0.729160 0.519118 5 6 0 2.870859 0.729141 0.519088 6 6 0 1.917582 1.416502 -0.138479 7 6 0 -0.087940 1.471109 -1.529864 8 6 0 -0.087933 -1.471192 -1.529828 9 1 0 1.904258 -2.506701 -0.145414 10 1 0 3.665922 -1.229067 1.070844 11 1 0 3.665933 1.229065 1.070791 12 1 0 1.904274 2.506661 -0.145514 13 1 0 -0.097095 2.551286 -1.536034 14 1 0 -0.097088 -2.551369 -1.535965 15 16 0 -2.021549 -0.000034 0.715423 16 8 0 -1.694310 0.000209 2.081064 17 8 0 -3.158174 0.000027 -0.112203 18 1 0 -0.895660 -1.044359 -2.108198 19 1 0 -0.895674 1.044260 -2.108210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488325 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 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 3.781100 4.218290 3.674672 8 C 2.486946 1.343800 2.441527 3.674672 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 2.137331 3.487492 4.664318 4.877878 4.043821 14 H 3.487491 2.137331 2.701818 4.043822 4.877879 15 S 3.365129 3.365116 4.272263 4.950330 4.950344 16 O 3.974944 3.975017 4.469788 4.879792 4.879742 17 O 4.142107 4.142123 5.269779 6.105691 6.105685 18 H 2.776334 2.144643 3.454391 4.603126 4.922865 19 H 2.144643 2.776336 4.224923 4.922866 4.603126 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781100 2.942301 0.000000 9 H 3.923232 4.659241 2.637747 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 4.305647 13 H 2.701817 1.080234 4.022493 5.614488 5.936934 14 H 4.664318 4.022493 1.080233 2.437420 4.764891 15 S 4.272292 3.308235 3.308222 4.736705 5.829595 16 O 4.469678 4.216962 4.217109 4.918485 5.591400 17 O 5.269763 3.687843 3.687890 5.649160 7.034101 18 H 4.224921 2.704526 1.081259 3.718939 5.563134 19 H 3.454391 1.081259 2.704527 4.929656 6.006877 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 4.764891 2.437419 0.000000 14 H 5.936934 5.614488 5.102655 0.000000 15 S 5.829616 4.736752 3.909197 3.909170 0.000000 16 O 5.591328 4.918308 4.705580 4.705801 1.404300 17 O 7.034092 5.649134 4.231599 4.231663 1.406017 18 H 6.006876 4.929655 3.727431 1.798957 3.214199 19 H 5.563135 3.718939 1.798957 3.727432 3.214195 16 17 18 19 16 O 0.000000 17 O 2.636915 0.000000 18 H 4.390771 3.192759 0.000000 19 H 4.390658 3.192707 2.088618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264086 0.5997976 0.5881184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5197516381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.121342065250E-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 0.000199893 0.000004940 -0.000260216 2 6 0.000199917 -0.000004980 -0.000260249 3 6 0.000093772 0.000007647 -0.000099236 4 6 -0.000023464 -0.000004839 0.000049880 5 6 -0.000023479 0.000004840 0.000049895 6 6 0.000093728 -0.000007662 -0.000099200 7 6 0.000302266 -0.000007625 -0.000396334 8 6 0.000302358 0.000007578 -0.000396425 9 1 0.000008323 0.000000808 -0.000009528 10 1 -0.000012464 0.000001127 0.000012323 11 1 -0.000012467 -0.000001126 0.000012326 12 1 0.000008316 -0.000000809 -0.000009523 13 1 0.000025697 -0.000000576 -0.000035205 14 1 0.000025709 0.000000572 -0.000035217 15 16 -0.000525659 -0.000000582 0.000900451 16 8 -0.000722142 0.000000372 0.000526520 17 8 -0.000006228 0.000000321 0.000131189 18 1 0.000032966 0.000000473 -0.000040730 19 1 0.000032958 -0.000000478 -0.000040722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900451 RMS 0.000216405 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 = 0.005491566 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 9.76962 # 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 0.847498 0.744119 -0.894714 2 6 0 0.847499 -0.744183 -0.894692 3 6 0 1.920026 -1.416533 -0.141174 4 6 0 2.870415 -0.729162 0.520547 5 6 0 2.870420 0.729142 0.520518 6 6 0 1.920033 1.416493 -0.141229 7 6 0 -0.079871 1.471044 -1.540705 8 6 0 -0.079862 -1.471128 -1.540673 9 1 0 1.906930 -2.506690 -0.148505 10 1 0 3.663164 -1.229061 1.075599 11 1 0 3.663174 1.229059 1.075546 12 1 0 1.906944 2.506649 -0.148603 13 1 0 -0.088906 2.551193 -1.547353 14 1 0 -0.088896 -2.551277 -1.547289 15 16 0 -2.026831 -0.000040 0.724450 16 8 0 -1.708897 0.000217 2.092324 17 8 0 -3.158569 0.000033 -0.109849 18 1 0 -0.885758 -1.043996 -2.121352 19 1 0 -0.885775 1.043895 -2.121362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346697 0.000000 5 C 2.468870 2.875016 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486881 3.781054 4.218276 3.674680 8 C 2.486881 1.343777 2.441542 3.674680 4.218276 9 H 3.499569 2.187606 1.090260 2.129680 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129681 13 H 2.137360 3.487453 4.664332 4.877963 4.043954 14 H 3.487453 2.137360 2.701956 4.043955 4.877963 15 S 3.381898 3.381884 4.281756 4.955422 4.955437 16 O 4.001368 4.001444 4.490520 4.896179 4.896126 17 O 4.149488 4.149507 5.272548 6.105552 6.105543 18 H 2.776000 2.144473 3.454318 4.602998 4.922638 19 H 2.144473 2.776001 4.224615 4.922639 4.602999 6 7 8 9 10 6 C 0.000000 7 C 2.441541 0.000000 8 C 3.781054 2.942171 0.000000 9 H 3.923211 4.659180 2.637776 0.000000 10 H 3.393837 5.305273 4.573151 2.493014 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 2.701956 1.080208 4.022337 5.614474 5.937021 14 H 4.664333 4.022337 1.080208 2.437603 4.765055 15 S 4.281787 3.329515 3.329500 4.745505 5.831795 16 O 4.490404 4.244521 4.244676 4.937621 5.603917 17 O 5.272527 3.699946 3.700001 5.651941 7.032211 18 H 4.224613 2.704077 1.081249 3.718966 5.563042 19 H 3.454318 1.081249 2.704078 4.929302 6.006641 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 4.765054 2.437602 0.000000 14 H 5.937022 5.614474 5.102471 0.000000 15 S 5.831818 4.745556 3.927523 3.927493 0.000000 16 O 5.603841 4.937435 4.730655 4.730889 1.404336 17 O 7.032200 5.651906 4.242365 4.242442 1.406017 18 H 6.006640 4.929301 3.726907 1.799009 3.238902 19 H 5.563042 3.718966 1.799009 3.726908 3.238898 16 17 18 19 16 O 0.000000 17 O 2.636496 0.000000 18 H 4.418485 3.209644 0.000000 19 H 4.418365 3.209584 2.087892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178308 0.5980649 0.5851708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2366920050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000373 0.000000 -0.000495 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) = -0.122296023610E-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=6.44D-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=6.82D-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 0.000192968 0.000004875 -0.000249895 2 6 0.000192996 -0.000004914 -0.000249934 3 6 0.000090938 0.000007450 -0.000096283 4 6 -0.000021280 -0.000004675 0.000044890 5 6 -0.000021297 0.000004675 0.000044908 6 6 0.000090895 -0.000007464 -0.000096248 7 6 0.000291552 -0.000007390 -0.000379363 8 6 0.000291649 0.000007344 -0.000379459 9 1 0.000008041 0.000000787 -0.000009188 10 1 -0.000011876 0.000001094 0.000011425 11 1 -0.000011878 -0.000001093 0.000011427 12 1 0.000008035 -0.000000788 -0.000009183 13 1 0.000024751 -0.000000543 -0.000033600 14 1 0.000024763 0.000000540 -0.000033612 15 16 -0.000509256 -0.000000625 0.000871592 16 8 -0.000705076 0.000000395 0.000505649 17 8 0.000000161 0.000000337 0.000124772 18 1 0.000031963 0.000000389 -0.000038953 19 1 0.000031954 -0.000000394 -0.000038945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871592 RMS 0.000209196 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 = 0.005717029 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 10.01388 # 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 0.852928 0.744107 -0.901696 2 6 0 0.852929 -0.744172 -0.901674 3 6 0 1.922492 -1.416524 -0.143941 4 6 0 2.870014 -0.729163 0.521889 5 6 0 2.870018 0.729143 0.521859 6 6 0 1.922498 1.416483 -0.143995 7 6 0 -0.071813 1.470981 -1.551456 8 6 0 -0.071801 -1.471066 -1.551427 9 1 0 1.909609 -2.506678 -0.151595 10 1 0 3.660461 -1.229054 1.080211 11 1 0 3.660470 1.229052 1.080158 12 1 0 1.909621 2.506637 -0.151692 13 1 0 -0.080739 2.551104 -1.558545 14 1 0 -0.080725 -2.551189 -1.558485 15 16 0 -2.032123 -0.000047 0.733495 16 8 0 -1.723646 0.000226 2.103571 17 8 0 -3.158855 0.000041 -0.107559 18 1 0 -0.875848 -1.043654 -2.134443 19 1 0 -0.875867 1.043551 -2.134450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 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 4.218262 3.674688 8 C 2.486818 1.343756 2.441556 3.674688 4.218262 9 H 3.499547 2.187606 1.090257 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499548 3.923190 3.441870 2.129676 13 H 2.137387 3.487414 4.664344 4.878042 4.044081 14 H 3.487414 2.137387 2.702087 4.044081 4.878042 15 S 3.398695 3.398680 4.291302 4.960578 4.960594 16 O 4.027868 4.027948 4.511408 4.912783 4.912726 17 O 4.156764 4.156787 5.275231 6.105342 6.105331 18 H 2.775684 2.144313 3.454249 4.602878 4.922425 19 H 2.144314 2.775685 4.224323 4.922426 4.602878 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637804 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013315 4.305626 13 H 2.702087 1.080184 4.022186 5.614459 5.937104 14 H 4.664344 4.022186 1.080183 2.437775 4.765210 15 S 4.291337 3.350782 3.350764 4.754349 5.834053 16 O 4.511286 4.272106 4.272271 4.956902 5.616671 17 O 5.275204 3.711917 3.711982 5.654636 7.030259 18 H 4.224322 2.703652 1.081240 3.718991 5.562955 19 H 3.454249 1.081240 2.703653 4.928967 6.006417 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 4.765209 2.437775 0.000000 14 H 5.937104 5.614459 5.102293 0.000000 15 S 5.834079 4.754405 3.945848 3.945814 0.000000 16 O 5.616591 4.956706 4.755756 4.756003 1.404375 17 O 7.030244 5.654593 4.253008 4.253098 1.406021 18 H 6.006416 4.928966 3.726411 1.799059 3.263610 19 H 5.562956 3.718991 1.799059 3.726412 3.263607 16 17 18 19 16 O 0.000000 17 O 2.636081 0.000000 18 H 4.446258 3.226403 0.000000 19 H 4.446131 3.226334 2.087205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094358 0.5963084 0.5822336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9558123603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.123216577079E-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=6.45D-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 0.000186156 0.000004787 -0.000239858 2 6 0.000186185 -0.000004828 -0.000239900 3 6 0.000088183 0.000007261 -0.000093425 4 6 -0.000019287 -0.000004534 0.000040244 5 6 -0.000019304 0.000004535 0.000040263 6 6 0.000088141 -0.000007276 -0.000093392 7 6 0.000280913 -0.000007164 -0.000362826 8 6 0.000281016 0.000007122 -0.000362928 9 1 0.000007772 0.000000767 -0.000008872 10 1 -0.000011320 0.000001065 0.000010576 11 1 -0.000011323 -0.000001065 0.000010579 12 1 0.000007765 -0.000000768 -0.000008867 13 1 0.000023810 -0.000000517 -0.000032050 14 1 0.000023823 0.000000513 -0.000032063 15 16 -0.000492764 -0.000000667 0.000843186 16 8 -0.000688063 0.000000414 0.000485082 17 8 0.000006435 0.000000357 0.000118659 18 1 0.000030936 0.000000320 -0.000037208 19 1 0.000030927 -0.000000324 -0.000037197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843186 RMS 0.000202103 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 = 0.005961988 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 10.25815 # 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 0.858359 0.744095 -0.908641 2 6 0 0.858362 -0.744160 -0.908620 3 6 0 1.924972 -1.416514 -0.146724 4 6 0 2.869651 -0.729164 0.523144 5 6 0 2.869655 0.729144 0.523115 6 6 0 1.924977 1.416473 -0.146777 7 6 0 -0.063771 1.470919 -1.562115 8 6 0 -0.063756 -1.471006 -1.562089 9 1 0 1.912298 -2.506666 -0.154691 10 1 0 3.657813 -1.229047 1.084683 11 1 0 3.657821 1.229046 1.084631 12 1 0 1.912308 2.506625 -0.154785 13 1 0 -0.072596 2.551018 -1.569611 14 1 0 -0.072578 -2.551104 -1.569556 15 16 0 -2.037422 -0.000055 0.742556 16 8 0 -1.738559 0.000235 2.114805 17 8 0 -3.159026 0.000049 -0.105334 18 1 0 -0.865939 -1.043328 -2.147458 19 1 0 -0.865961 1.043224 -2.147461 --------------------------------------------------------------------- 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 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 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 1.089224 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089224 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 H 2.137412 3.487376 4.664354 4.878117 4.044201 14 H 3.487376 2.137412 2.702212 4.044202 4.878118 15 S 3.415517 3.415500 4.300900 4.965793 4.965811 16 O 4.054446 4.054531 4.532456 4.929605 4.929546 17 O 4.163927 4.163955 5.277822 6.105053 6.105040 18 H 2.775383 2.144163 3.454184 4.602764 4.922223 19 H 2.144163 2.775385 4.224047 4.922224 4.602765 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941925 0.000000 9 H 3.923168 4.659064 2.637831 0.000000 10 H 3.393817 5.305238 4.573185 2.493026 0.000000 11 H 2.134068 4.573185 5.305238 4.305615 2.458093 12 H 1.090255 2.637831 4.659064 5.013292 4.305615 13 H 2.702211 1.080161 4.022040 5.614443 5.937181 14 H 4.664354 4.022040 1.080160 2.437939 4.765358 15 S 4.300939 3.372028 3.372009 4.763238 5.836366 16 O 4.532326 4.299717 4.299891 4.976336 5.629664 17 O 5.277790 3.723744 3.723820 5.657242 7.028237 18 H 4.224046 2.703246 1.081232 3.719016 5.562873 19 H 3.454184 1.081232 2.703248 4.928649 6.006206 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 4.765357 2.437939 0.000000 14 H 5.937182 5.614443 5.102122 0.000000 15 S 5.836394 4.763300 3.964168 3.964130 0.000000 16 O 5.629579 4.976129 4.780883 4.781144 1.404416 17 O 7.028219 5.657189 4.263519 4.263624 1.406028 18 H 6.006205 4.928648 3.725939 1.799106 3.288309 19 H 5.562874 3.719016 1.799105 3.725940 3.288305 16 17 18 19 16 O 0.000000 17 O 2.635667 0.000000 18 H 4.474078 3.243016 0.000000 19 H 4.473943 3.242937 2.086553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012233 0.5945290 0.5793079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6771827416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124104201699E-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=6.46D-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 0.000179382 0.000004719 -0.000230007 2 6 0.000179412 -0.000004757 -0.000230051 3 6 0.000085470 0.000007086 -0.000090619 4 6 -0.000017427 -0.000004426 0.000035858 5 6 -0.000017443 0.000004423 0.000035875 6 6 0.000085426 -0.000007099 -0.000090581 7 6 0.000270270 -0.000006956 -0.000346576 8 6 0.000270377 0.000006916 -0.000346685 9 1 0.000007515 0.000000747 -0.000008570 10 1 -0.000010789 0.000001036 0.000009768 11 1 -0.000010792 -0.000001035 0.000009771 12 1 0.000007508 -0.000000748 -0.000008564 13 1 0.000022869 -0.000000495 -0.000030541 14 1 0.000022885 0.000000492 -0.000030556 15 16 -0.000476160 -0.000000715 0.000815061 16 8 -0.000670965 0.000000441 0.000464631 17 8 0.000012700 0.000000376 0.000112741 18 1 0.000029886 0.000000259 -0.000035483 19 1 0.000029875 -0.000000263 -0.000035472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815061 RMS 0.000195072 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 = 0.006242077 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 10.50242 # 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 0.863791 0.744082 -0.915549 2 6 0 0.863795 -0.744148 -0.915530 3 6 0 1.927468 -1.416505 -0.149527 4 6 0 2.869325 -0.729164 0.524313 5 6 0 2.869328 0.729145 0.524285 6 6 0 1.927472 1.416463 -0.149579 7 6 0 -0.055748 1.470859 -1.572680 8 6 0 -0.055729 -1.470947 -1.572657 9 1 0 1.914998 -2.506655 -0.157796 10 1 0 3.655220 -1.229041 1.089018 11 1 0 3.655227 1.229040 1.088967 12 1 0 1.915006 2.506613 -0.157888 13 1 0 -0.064482 2.550934 -1.580552 14 1 0 -0.064458 -2.551022 -1.580503 15 16 0 -2.042724 -0.000064 0.751636 16 8 0 -1.753644 0.000246 2.126023 17 8 0 -3.159073 0.000058 -0.103178 18 1 0 -0.856040 -1.043018 -2.160387 19 1 0 -0.856066 1.042912 -2.160385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527119 2.832968 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674706 8 C 2.486697 1.343718 2.441585 3.674706 4.218238 9 H 3.499502 2.187606 1.090252 2.129667 3.441857 10 H 3.962773 3.470646 2.134072 1.089219 2.184271 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187606 3.499502 3.923147 3.441857 2.129667 13 H 2.137437 3.487337 4.664362 4.878189 4.044316 14 H 3.487337 2.137437 2.702331 4.044317 4.878189 15 S 3.432359 3.432340 4.310549 4.971065 4.971086 16 O 4.081105 4.081195 4.553669 4.946651 4.946588 17 O 4.170966 4.170999 5.280313 6.104678 6.104662 18 H 2.775097 2.144020 3.454123 4.602658 4.922031 19 H 2.144021 2.775098 4.223783 4.922032 4.602658 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 3.923146 4.659007 2.637857 0.000000 10 H 3.393807 5.305221 4.573202 2.493032 0.000000 11 H 2.134071 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637857 4.659008 5.013267 4.305604 13 H 2.702330 1.080139 4.021898 5.614426 5.937255 14 H 4.664362 4.021898 1.080138 2.438096 4.765499 15 S 4.310591 3.393248 3.393226 4.772173 5.838731 16 O 4.553532 4.327350 4.327535 4.995930 5.642901 17 O 5.280275 3.735414 3.735501 5.659752 7.026137 18 H 4.223782 2.702858 1.081224 3.719040 5.562796 19 H 3.454123 1.081225 2.702860 4.928345 6.006004 11 12 13 14 15 11 H 0.000000 12 H 2.493033 0.000000 13 H 4.765498 2.438096 0.000000 14 H 5.937255 5.614426 5.101956 0.000000 15 S 5.838762 4.772242 3.982478 3.982436 0.000000 16 O 5.642810 4.995710 4.806035 4.806314 1.404460 17 O 7.026115 5.659690 4.273885 4.274007 1.406038 18 H 6.006003 4.928343 3.725488 1.799151 3.312982 19 H 5.562796 3.719040 1.799150 3.725489 3.312978 16 17 18 19 16 O 0.000000 17 O 2.635255 0.000000 18 H 4.501933 3.259460 0.000000 19 H 4.501788 3.259369 2.085929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931931 0.5927274 0.5763946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4008750272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.124959138124E-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 0.000172603 0.000004621 -0.000220250 2 6 0.000172630 -0.000004657 -0.000220289 3 6 0.000082772 0.000006908 -0.000087835 4 6 -0.000015651 -0.000004311 0.000031686 5 6 -0.000015665 0.000004309 0.000031702 6 6 0.000082724 -0.000006921 -0.000087791 7 6 0.000259545 -0.000006744 -0.000330502 8 6 0.000259672 0.000006704 -0.000330635 9 1 0.000007266 0.000000729 -0.000008283 10 1 -0.000010271 0.000001010 0.000008990 11 1 -0.000010273 -0.000001008 0.000008991 12 1 0.000007257 -0.000000730 -0.000008276 13 1 0.000021934 -0.000000475 -0.000029072 14 1 0.000021954 0.000000472 -0.000029090 15 16 -0.000459412 -0.000000764 0.000787055 16 8 -0.000653676 0.000000468 0.000444194 17 8 0.000018999 0.000000395 0.000106938 18 1 0.000028802 0.000000207 -0.000033772 19 1 0.000028791 -0.000000214 -0.000033761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787055 RMS 0.000188064 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 = 0.006552779 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 10.74668 # 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 0.869222 0.744068 -0.922419 2 6 0 0.869227 -0.744136 -0.922402 3 6 0 1.929981 -1.416495 -0.152351 4 6 0 2.869038 -0.729165 0.525396 5 6 0 2.869040 0.729146 0.525368 6 6 0 1.929983 1.416453 -0.152401 7 6 0 -0.047749 1.470800 -1.583146 8 6 0 -0.047726 -1.470889 -1.583128 9 1 0 1.917713 -2.506643 -0.160914 10 1 0 3.652683 -1.229034 1.093215 11 1 0 3.652690 1.229034 1.093164 12 1 0 1.917718 2.506601 -0.161004 13 1 0 -0.056400 2.550852 -1.591369 14 1 0 -0.056370 -2.550941 -1.591327 15 16 0 -2.048028 -0.000073 0.760734 16 8 0 -1.768906 0.000258 2.137225 17 8 0 -3.158987 0.000068 -0.101094 18 1 0 -0.846161 -1.042720 -2.173217 19 1 0 -0.846192 1.042612 -2.173210 --------------------------------------------------------------------- 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 4.218226 3.674716 8 C 2.486637 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 2.137460 3.487298 4.664368 4.878257 4.044427 14 H 3.487298 2.137460 2.702445 4.044428 4.878257 15 S 3.449218 3.449197 4.320247 4.976394 4.976417 16 O 4.107846 4.107942 4.575054 4.963927 4.963860 17 O 4.177867 4.177905 5.282695 6.104207 6.104189 18 H 2.774823 2.143886 3.454066 4.602556 4.921848 19 H 2.143886 2.774825 4.223531 4.921849 4.602557 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 3.393797 5.305205 4.573219 2.493039 0.000000 11 H 2.134075 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637883 4.658952 5.013243 4.305594 13 H 2.702445 1.080118 4.021759 5.614408 5.937325 14 H 4.664368 4.021758 1.080118 2.438247 4.765635 15 S 4.320294 3.414434 3.414410 4.781154 5.841147 16 O 4.574908 4.355001 4.355199 5.015691 5.656390 17 O 5.282650 3.746909 3.747009 5.662160 7.023952 18 H 4.223530 2.702485 1.081218 3.719063 5.562723 19 H 3.454066 1.081218 2.702486 4.928054 6.005812 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 4.765634 2.438246 0.000000 14 H 5.937325 5.614408 5.101793 0.000000 15 S 5.841182 4.781230 4.000774 4.000728 0.000000 16 O 5.656293 5.015457 4.831213 4.831511 1.404506 17 O 7.023927 5.662086 4.284094 4.284235 1.406050 18 H 6.005811 4.928052 3.725053 1.799194 3.337614 19 H 5.562723 3.719063 1.799193 3.725054 3.337609 16 17 18 19 16 O 0.000000 17 O 2.634843 0.000000 18 H 4.529809 3.275708 0.000000 19 H 4.529653 3.275604 2.085332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853457 0.5909041 0.5734944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1269623793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.125781460772E-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=6.49D-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 0.000165756 0.000004527 -0.000210518 2 6 0.000165792 -0.000004568 -0.000210574 3 6 0.000080090 0.000006729 -0.000085067 4 6 -0.000013926 -0.000004200 0.000027690 5 6 -0.000013943 0.000004201 0.000027709 6 6 0.000080038 -0.000006741 -0.000085024 7 6 0.000248733 -0.000006532 -0.000314572 8 6 0.000248869 0.000006495 -0.000314707 9 1 0.000007014 0.000000711 -0.000007992 10 1 -0.000009757 0.000000982 0.000008237 11 1 -0.000009760 -0.000000981 0.000008239 12 1 0.000007007 -0.000000711 -0.000007986 13 1 0.000020991 -0.000000457 -0.000027617 14 1 0.000021008 0.000000454 -0.000027634 15 16 -0.000442503 -0.000000814 0.000759037 16 8 -0.000636134 0.000000496 0.000423691 17 8 0.000025360 0.000000414 0.000101222 18 1 0.000027689 0.000000161 -0.000032073 19 1 0.000027676 -0.000000165 -0.000032061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759037 RMS 0.000181052 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 = 0.006903757 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 10.99095 # 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 0.874648 0.744055 -0.929250 2 6 0 0.874655 -0.744123 -0.929234 3 6 0 1.932511 -1.416486 -0.155198 4 6 0 2.868791 -0.729165 0.526391 5 6 0 2.868793 0.729146 0.526363 6 6 0 1.932512 1.416444 -0.155247 7 6 0 -0.039779 1.470741 -1.593509 8 6 0 -0.039752 -1.470832 -1.593496 9 1 0 1.920443 -2.506631 -0.164048 10 1 0 3.650206 -1.229028 1.097270 11 1 0 3.650212 1.229028 1.097221 12 1 0 1.920445 2.506588 -0.164135 13 1 0 -0.048355 2.550771 -1.602060 14 1 0 -0.048318 -2.550862 -1.602025 15 16 0 -2.053332 -0.000084 0.769852 16 8 0 -1.784354 0.000271 2.148411 17 8 0 -3.158754 0.000078 -0.099089 18 1 0 -0.836312 -1.042433 -2.185937 19 1 0 -0.836348 1.042324 -2.185925 --------------------------------------------------------------------- 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 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832929 2.438213 1.346697 7 C 1.343685 2.486579 3.780839 4.218215 3.674726 8 C 2.486579 1.343685 2.441614 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129660 3.441843 10 H 3.962772 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393788 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441844 2.129661 13 H 2.137483 3.487259 4.664373 4.878322 4.044534 14 H 3.487259 2.137483 2.702555 4.044535 4.878323 15 S 3.466087 3.466064 4.329995 4.981779 4.981805 16 O 4.134671 4.134774 4.596618 4.981444 4.981373 17 O 4.184616 4.184659 5.284959 6.103632 6.103610 18 H 2.774560 2.143758 3.454012 4.602461 4.921673 19 H 2.143759 2.774562 4.223289 4.921674 4.602461 6 7 8 9 10 6 C 0.000000 7 C 2.441613 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923103 4.658896 2.637909 0.000000 10 H 3.393787 5.305189 4.573236 2.493045 0.000000 11 H 2.134079 4.573236 5.305190 4.305583 2.458056 12 H 1.090248 2.637909 4.658896 5.013219 4.305583 13 H 2.702555 1.080098 4.021622 5.614389 5.937392 14 H 4.664373 4.021622 1.080098 2.438392 4.765766 15 S 4.330047 3.435578 3.435552 4.790181 5.843617 16 O 4.596463 4.382670 4.382882 5.035627 5.670143 17 O 5.284906 3.758211 3.758325 5.664455 7.021675 18 H 4.223288 2.702125 1.081212 3.719087 5.562653 19 H 3.454012 1.081212 2.702126 4.927774 6.005628 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 4.765766 2.438391 0.000000 14 H 5.937393 5.614389 5.101634 0.000000 15 S 5.843655 4.790265 4.019050 4.018999 0.000000 16 O 5.670040 5.035378 4.856416 4.856735 1.404555 17 O 7.021645 5.664370 4.294129 4.294290 1.406065 18 H 6.005627 4.927772 3.724635 1.799235 3.362189 19 H 5.562654 3.719087 1.799235 3.724636 3.362184 16 17 18 19 16 O 0.000000 17 O 2.634432 0.000000 18 H 4.557695 3.291732 0.000000 19 H 4.557527 3.291615 2.084757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776819 0.5890596 0.5706081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8555198326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.126571138366E-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=6.48D-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 0.000158843 0.000004424 -0.000200796 2 6 0.000158884 -0.000004465 -0.000200862 3 6 0.000077394 0.000006548 -0.000082283 4 6 -0.000012220 -0.000004093 0.000023841 5 6 -0.000012239 0.000004091 0.000023863 6 6 0.000077341 -0.000006559 -0.000082237 7 6 0.000237803 -0.000006310 -0.000298721 8 6 0.000237938 0.000006278 -0.000298853 9 1 0.000006765 0.000000691 -0.000007706 10 1 -0.000009245 0.000000952 0.000007505 11 1 -0.000009246 -0.000000953 0.000007506 12 1 0.000006759 -0.000000693 -0.000007700 13 1 0.000020042 -0.000000439 -0.000026180 14 1 0.000020056 0.000000437 -0.000026196 15 16 -0.000425458 -0.000000869 0.000730955 16 8 -0.000618287 0.000000526 0.000403066 17 8 0.000031795 0.000000436 0.000095552 18 1 0.000026544 0.000000119 -0.000030383 19 1 0.000026531 -0.000000121 -0.000030369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730955 RMS 0.000174021 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 = 0.007301494 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 11.23521 # 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 0.880069 0.744041 -0.936039 2 6 0 0.880077 -0.744111 -0.936025 3 6 0 1.935060 -1.416477 -0.158069 4 6 0 2.868588 -0.729165 0.527294 5 6 0 2.868589 0.729146 0.527267 6 6 0 1.935058 1.416434 -0.158116 7 6 0 -0.031843 1.470683 -1.603765 8 6 0 -0.031812 -1.470776 -1.603757 9 1 0 1.923190 -2.506619 -0.167200 10 1 0 3.647795 -1.229022 1.101180 11 1 0 3.647800 1.229022 1.101131 12 1 0 1.923188 2.506576 -0.167285 13 1 0 -0.040351 2.550693 -1.612622 14 1 0 -0.040308 -2.550785 -1.612595 15 16 0 -2.058633 -0.000096 0.778991 16 8 0 -1.799997 0.000285 2.159579 17 8 0 -3.158364 0.000090 -0.097170 18 1 0 -0.826504 -1.042156 -2.198534 19 1 0 -0.826544 1.042046 -2.198516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527069 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875047 2.438208 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 C 1.343670 2.486521 3.780798 4.218204 3.674736 8 C 2.486521 1.343670 2.441628 3.674736 4.218205 9 H 3.499429 2.187604 1.090245 2.129657 3.441837 10 H 3.962770 3.470678 2.134083 1.089204 2.184252 11 H 3.470678 3.962771 3.393778 2.184253 1.089204 12 H 2.187604 3.499430 3.923081 3.441837 2.129658 13 H 2.137505 3.487220 4.664376 4.878385 4.044638 14 H 3.487220 2.137505 2.702661 4.044638 4.878385 15 S 3.482963 3.482937 4.339792 4.987224 4.987252 16 O 4.161584 4.161693 4.618371 4.999214 4.999138 17 O 4.191193 4.191243 5.287091 6.102944 6.102918 18 H 2.774308 2.143636 3.453961 4.602369 4.921506 19 H 2.143637 2.774310 4.223057 4.921507 4.602370 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 5.305174 4.573253 2.493052 0.000000 11 H 2.134083 4.573253 5.305175 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 2.702661 1.080080 4.021487 5.614369 5.937456 14 H 4.664376 4.021487 1.080079 2.438532 4.765893 15 S 4.339849 3.456674 3.456644 4.799254 5.846143 16 O 4.618206 4.410351 4.410578 5.055748 5.684175 17 O 5.287031 3.769298 3.769427 5.666629 7.019299 18 H 4.223055 2.701777 1.081207 3.719110 5.562588 19 H 3.453961 1.081207 2.701779 4.927505 6.005452 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 4.765892 2.438531 0.000000 14 H 5.937457 5.614369 5.101478 0.000000 15 S 5.846185 4.799348 4.037301 4.037244 0.000000 16 O 5.684065 5.055482 4.881643 4.881984 1.404606 17 O 7.019264 5.666530 4.303972 4.304155 1.406082 18 H 6.005451 4.927503 3.724231 1.799275 3.386692 19 H 5.562588 3.719110 1.799274 3.724232 3.386687 16 17 18 19 16 O 0.000000 17 O 2.634023 0.000000 18 H 4.585577 3.307503 0.000000 19 H 4.585397 3.307372 2.084202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702031 0.5871942 0.5677365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5866270267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.127328086821E-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=6.49D-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 0.000151864 0.000004313 -0.000191085 2 6 0.000151902 -0.000004349 -0.000191143 3 6 0.000074668 0.000006355 -0.000079448 4 6 -0.000010501 -0.000003974 0.000020107 5 6 -0.000010518 0.000003969 0.000020128 6 6 0.000074614 -0.000006367 -0.000079398 7 6 0.000226729 -0.000006083 -0.000282904 8 6 0.000226869 0.000006051 -0.000283049 9 1 0.000006520 0.000000672 -0.000007426 10 1 -0.000008727 0.000000926 0.000006790 11 1 -0.000008729 -0.000000925 0.000006792 12 1 0.000006513 -0.000000673 -0.000007420 13 1 0.000019088 -0.000000422 -0.000024764 14 1 0.000019106 0.000000420 -0.000024783 15 16 -0.000408324 -0.000000924 0.000702769 16 8 -0.000600114 0.000000560 0.000382294 17 8 0.000038312 0.000000455 0.000089925 18 1 0.000025370 0.000000081 -0.000028700 19 1 0.000025356 -0.000000084 -0.000028686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702769 RMS 0.000166965 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 = 0.007753174 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 11.47948 # 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 0.885479 0.744027 -0.942783 2 6 0 0.885489 -0.744098 -0.942771 3 6 0 1.937628 -1.416467 -0.160966 4 6 0 2.868433 -0.729165 0.528102 5 6 0 2.868434 0.729146 0.528076 6 6 0 1.937625 1.416424 -0.161010 7 6 0 -0.023949 1.470626 -1.613907 8 6 0 -0.023913 -1.470720 -1.613905 9 1 0 1.925955 -2.506607 -0.170372 10 1 0 3.645456 -1.229015 1.104938 11 1 0 3.645460 1.229016 1.104890 12 1 0 1.925951 2.506564 -0.170454 13 1 0 -0.032394 2.550616 -1.623051 14 1 0 -0.032343 -2.550710 -1.623033 15 16 0 -2.063930 -0.000109 0.788151 16 8 0 -1.815846 0.000301 2.170728 17 8 0 -3.157800 0.000103 -0.095346 18 1 0 -0.816748 -1.041890 -2.210995 19 1 0 -0.816793 1.041777 -2.210971 --------------------------------------------------------------------- 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 1.473193 2.527052 2.832891 2.438203 1.346698 7 C 1.343656 2.486464 3.780758 4.218194 3.674747 8 C 2.486464 1.343656 2.441643 3.674747 4.218194 9 H 3.499405 2.187603 1.090243 2.129655 3.441830 10 H 3.962768 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 3.923060 3.441830 2.129655 13 H 2.137526 3.487181 4.664379 4.878445 4.044738 14 H 3.487181 2.137526 2.702764 4.044738 4.878446 15 S 3.499841 3.499812 4.349639 4.992730 4.992761 16 O 4.188584 4.188701 4.640323 5.017252 5.017170 17 O 4.197580 4.197637 5.289080 6.102132 6.102103 18 H 2.774065 2.143521 3.453913 4.602283 4.921345 19 H 2.143522 2.774067 4.222834 4.921347 4.602284 6 7 8 9 10 6 C 0.000000 7 C 2.441642 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923059 4.658788 2.637960 0.000000 10 H 3.393768 5.305159 4.573270 2.493058 0.000000 11 H 2.134087 4.573270 5.305160 4.305563 2.458031 12 H 1.090243 2.637960 4.658788 5.013171 4.305563 13 H 2.702763 1.080062 4.021355 5.614349 5.937518 14 H 4.664379 4.021355 1.080061 2.438668 4.766016 15 S 4.349703 3.477710 3.477677 4.808376 5.848731 16 O 4.640145 4.438042 4.438285 5.076063 5.698504 17 O 5.289011 3.780144 3.780290 5.668668 7.016817 18 H 4.222832 2.701440 1.081202 3.719134 5.562525 19 H 3.453913 1.081202 2.701442 4.927245 6.005283 11 12 13 14 15 11 H 0.000000 12 H 2.493059 0.000000 13 H 4.766015 2.438666 0.000000 14 H 5.937519 5.614349 5.101326 0.000000 15 S 5.848778 4.808480 4.055519 4.055455 0.000000 16 O 5.698387 5.075778 4.906890 4.907256 1.404659 17 O 7.016776 5.668555 4.313602 4.313810 1.406101 18 H 6.005281 4.927243 3.723840 1.799313 3.411106 19 H 5.562526 3.719133 1.799313 3.723842 3.411101 16 17 18 19 16 O 0.000000 17 O 2.633616 0.000000 18 H 4.613443 3.322988 0.000000 19 H 4.613249 3.322840 2.083667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629112 0.5853083 0.5648804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3203708059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000377 0.000000 -0.000483 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) = -0.128052210460E-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=6.50D-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 0.000144806 0.000004190 -0.000181353 2 6 0.000144846 -0.000004229 -0.000181417 3 6 0.000071929 0.000006156 -0.000076590 4 6 -0.000008757 -0.000003854 0.000016493 5 6 -0.000008774 0.000003850 0.000016515 6 6 0.000071874 -0.000006169 -0.000076538 7 6 0.000215534 -0.000005841 -0.000267143 8 6 0.000215684 0.000005813 -0.000267298 9 1 0.000006273 0.000000651 -0.000007141 10 1 -0.000008202 0.000000894 0.000006093 11 1 -0.000008204 -0.000000894 0.000006095 12 1 0.000006265 -0.000000652 -0.000007134 13 1 0.000018127 -0.000000405 -0.000023358 14 1 0.000018146 0.000000404 -0.000023377 15 16 -0.000391150 -0.000000982 0.000674473 16 8 -0.000581617 0.000000592 0.000361362 17 8 0.000044899 0.000000479 0.000084360 18 1 0.000024169 0.000000046 -0.000027028 19 1 0.000024154 -0.000000049 -0.000027015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674473 RMS 0.000159890 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 = 0.008270464 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 11.72374 # 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 0.744013 -0.949478 2 6 0 0.890888 -0.744085 -0.949468 3 6 0 1.940218 -1.416458 -0.163889 4 6 0 2.868332 -0.729165 0.528810 5 6 0 2.868332 0.729146 0.528784 6 6 0 1.940212 1.416414 -0.163932 7 6 0 -0.016103 1.470570 -1.623927 8 6 0 -0.016062 -1.470665 -1.623931 9 1 0 1.928741 -2.506595 -0.173566 10 1 0 3.643199 -1.229009 1.108534 11 1 0 3.643202 1.229010 1.108487 12 1 0 1.928733 2.506551 -0.173644 13 1 0 -0.024491 2.550541 -1.633340 14 1 0 -0.024432 -2.550636 -1.633332 15 16 0 -2.069222 -0.000124 0.797335 16 8 0 -1.831913 0.000319 2.181857 17 8 0 -3.157048 0.000117 -0.093626 18 1 0 -0.807055 -1.041632 -2.223306 19 1 0 -0.807107 1.041518 -2.223274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875051 2.468970 1.346699 0.000000 5 C 2.468970 2.875052 2.438198 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 C 1.343643 2.486408 3.780718 4.218184 3.674757 8 C 2.486408 1.343643 2.441657 3.674757 4.218184 9 H 3.499379 2.187602 1.090241 2.129653 3.441824 10 H 3.962765 3.470697 2.134091 1.089193 2.184239 11 H 3.470697 3.962766 3.393759 2.184239 1.089193 12 H 2.187602 3.499380 3.923038 3.441824 2.129653 13 H 2.137547 3.487142 4.664381 4.878503 4.044835 14 H 3.487142 2.137547 2.702863 4.044835 4.878504 15 S 3.516714 3.516682 4.359536 4.998305 4.998339 16 O 4.215676 4.215801 4.662483 5.035575 5.035488 17 O 4.203755 4.203819 5.290911 6.101188 6.101155 18 H 2.773831 2.143411 3.453867 4.602200 4.921191 19 H 2.143412 2.773833 4.222618 4.921193 4.602201 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 4.658734 2.637985 0.000000 10 H 3.393758 5.305144 4.573287 2.493065 0.000000 11 H 2.134091 4.573286 5.305145 4.305553 2.458019 12 H 1.090241 2.637985 4.658734 5.013146 4.305553 13 H 2.702862 1.080045 4.021226 5.614328 5.937577 14 H 4.664381 4.021226 1.080044 2.438798 4.766135 15 S 4.359607 3.498677 3.498641 4.817546 5.851389 16 O 4.662293 4.465736 4.465997 5.096582 5.713153 17 O 5.290832 3.790724 3.790888 5.670560 7.014221 18 H 4.222616 2.701114 1.081199 3.719157 5.562466 19 H 3.453868 1.081199 2.701116 4.926994 6.005120 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 4.766134 2.438797 0.000000 14 H 5.937578 5.614328 5.101177 0.000000 15 S 5.851441 4.817661 4.073696 4.073625 0.000000 16 O 5.713027 5.096277 4.932154 4.932547 1.404713 17 O 7.014175 5.670431 4.322997 4.323231 1.406121 18 H 6.005118 4.926992 3.723462 1.799351 3.435414 19 H 5.562467 3.719157 1.799350 3.723464 3.435408 16 17 18 19 16 O 0.000000 17 O 2.633213 0.000000 18 H 4.641277 3.338150 0.000000 19 H 4.641067 3.337985 2.083150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558088 0.5834021 0.5620404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0568423256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.128743448471E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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 0.000137674 0.000004061 -0.000171607 2 6 0.000137713 -0.000004096 -0.000171678 3 6 0.000069182 0.000005943 -0.000073697 4 6 -0.000006980 -0.000003730 0.000012987 5 6 -0.000006998 0.000003722 0.000013011 6 6 0.000069126 -0.000005954 -0.000073644 7 6 0.000204241 -0.000005588 -0.000251458 8 6 0.000204402 0.000005561 -0.000251620 9 1 0.000006025 0.000000630 -0.000006856 10 1 -0.000007664 0.000000863 0.000005413 11 1 -0.000007666 -0.000000864 0.000005415 12 1 0.000006016 -0.000000631 -0.000006849 13 1 0.000017160 -0.000000388 -0.000021962 14 1 0.000017180 0.000000386 -0.000021983 15 16 -0.000373990 -0.000001037 0.000646084 16 8 -0.000562822 0.000000624 0.000340275 17 8 0.000051534 0.000000501 0.000078888 18 1 0.000022942 0.000000014 -0.000025368 19 1 0.000022926 -0.000000016 -0.000025352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646084 RMS 0.000152804 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 = 0.008863887 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 11.96801 # 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 0.896257 0.743999 -0.956119 2 6 0 0.896271 -0.744072 -0.956111 3 6 0 1.942830 -1.416449 -0.166840 4 6 0 2.868291 -0.729165 0.529411 5 6 0 2.868290 0.729146 0.529386 6 6 0 1.942823 1.416404 -0.166881 7 6 0 -0.008313 1.470515 -1.633815 8 6 0 -0.008265 -1.470612 -1.633827 9 1 0 1.931548 -2.506583 -0.176783 10 1 0 3.641033 -1.229003 1.111960 11 1 0 3.641035 1.229004 1.111914 12 1 0 1.931537 2.506539 -0.176858 13 1 0 -0.016648 2.550468 -1.643483 14 1 0 -0.016580 -2.550564 -1.643485 15 16 0 -2.074507 -0.000140 0.806542 16 8 0 -1.848211 0.000338 2.192964 17 8 0 -3.156091 0.000133 -0.092022 18 1 0 -0.797439 -1.041383 -2.235451 19 1 0 -0.797498 1.041267 -2.235411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527016 1.473203 0.000000 4 C 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875054 2.438193 1.458311 0.000000 6 C 1.473203 2.527016 2.832853 2.438192 1.346700 7 C 1.343631 2.486353 3.780679 4.218174 3.674768 8 C 2.486353 1.343631 2.441671 3.674768 4.218175 9 H 3.499354 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 3.393749 2.184232 1.089188 12 H 2.187601 3.499355 3.923017 3.441817 2.129651 13 H 2.137567 3.487104 4.664382 4.878559 4.044929 14 H 3.487103 2.137567 2.702959 4.044929 4.878560 15 S 3.533576 3.533540 4.369486 5.003952 5.003991 16 O 4.242859 4.242994 4.684864 5.054204 5.054111 17 O 4.209694 4.209766 5.292570 6.100101 6.100063 18 H 2.773605 2.143305 3.453824 4.602121 4.921044 19 H 2.143307 2.773608 4.222411 4.921045 4.602123 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 3.923016 4.658682 2.638009 0.000000 10 H 3.393748 5.305130 4.573303 2.493072 0.000000 11 H 2.134094 4.573302 5.305130 4.305543 2.458007 12 H 1.090239 2.638009 4.658682 5.013122 4.305543 13 H 2.702958 1.080028 4.021100 5.614307 5.937634 14 H 4.664382 4.021099 1.080028 2.438924 4.766250 15 S 4.369564 3.519564 3.519523 4.826766 5.854126 16 O 4.684661 4.493427 4.493709 5.117317 5.728146 17 O 5.292480 3.801007 3.801191 5.672290 7.011507 18 H 4.222409 2.700799 1.081196 3.719180 5.562409 19 H 3.453825 1.081196 2.700801 4.926753 6.004963 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 4.766249 2.438923 0.000000 14 H 5.937635 5.614307 5.101032 0.000000 15 S 5.854184 4.826894 4.091822 4.091743 0.000000 16 O 5.728011 5.116990 4.957429 4.957854 1.404768 17 O 7.011455 5.672144 4.332129 4.332392 1.406144 18 H 6.004961 4.926750 3.723097 1.799387 3.459597 19 H 5.562410 3.719180 1.799386 3.723099 3.459590 16 17 18 19 16 O 0.000000 17 O 2.632814 0.000000 18 H 4.669064 3.352951 0.000000 19 H 4.668837 3.352766 2.082650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488990 0.5814756 0.5592172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7961430202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.129401795007E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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 0.000130494 0.000003919 -0.000161871 2 6 0.000130538 -0.000003957 -0.000161945 3 6 0.000066424 0.000005717 -0.000070772 4 6 -0.000005155 -0.000003599 0.000009590 5 6 -0.000005173 0.000003592 0.000009615 6 6 0.000066364 -0.000005730 -0.000070717 7 6 0.000192868 -0.000005322 -0.000235862 8 6 0.000193039 0.000005299 -0.000236036 9 1 0.000005776 0.000000607 -0.000006567 10 1 -0.000007116 0.000000829 0.000004752 11 1 -0.000007117 -0.000000829 0.000004754 12 1 0.000005768 -0.000000608 -0.000006560 13 1 0.000016191 -0.000000370 -0.000020583 14 1 0.000016212 0.000000368 -0.000020605 15 16 -0.000356901 -0.000001104 0.000617630 16 8 -0.000543774 0.000000663 0.000319046 17 8 0.000058185 0.000000528 0.000073566 18 1 0.000021696 -0.000000016 -0.000023724 19 1 0.000021679 0.000000013 -0.000023708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617630 RMS 0.000145723 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 = 0.009550358 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 12.21227 # 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 0.901616 0.743985 -0.962700 2 6 0 0.901633 -0.744059 -0.962695 3 6 0 1.945468 -1.416440 -0.169820 4 6 0 2.868318 -0.729165 0.529898 5 6 0 2.868316 0.729145 0.529875 6 6 0 1.945459 1.416394 -0.169858 7 6 0 -0.000588 1.470461 -1.643563 8 6 0 -0.000533 -1.470559 -1.643582 9 1 0 1.934380 -2.506572 -0.180024 10 1 0 3.638972 -1.228996 1.115202 11 1 0 3.638972 1.228998 1.115157 12 1 0 1.934364 2.506527 -0.180094 13 1 0 -0.008875 2.550396 -1.653470 14 1 0 -0.008796 -2.550494 -1.653484 15 16 0 -2.079785 -0.000158 0.815775 16 8 0 -1.864756 0.000360 2.204045 17 8 0 -3.154909 0.000150 -0.090544 18 1 0 -0.787914 -1.041142 -2.247413 19 1 0 -0.787981 1.041025 -2.247365 --------------------------------------------------------------------- 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 1.346702 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346701 7 C 1.343619 2.486299 3.780641 4.218164 3.674778 8 C 2.486298 1.343620 2.441685 3.674778 4.218165 9 H 3.499329 2.187600 1.090236 2.129649 3.441810 10 H 3.962758 3.470713 2.134098 1.089183 2.184224 11 H 3.470713 3.962758 3.393739 2.184225 1.089183 12 H 2.187600 3.499329 3.922995 3.441811 2.129650 13 H 2.137587 3.487066 4.664382 4.878613 4.045019 14 H 3.487065 2.137587 2.703051 4.045020 4.878613 15 S 3.550419 3.550380 4.379488 5.009681 5.009724 16 O 4.270137 4.270282 4.707480 5.073161 5.073061 17 O 4.215370 4.215451 5.294040 6.098862 6.098820 18 H 2.773388 2.143205 3.453784 4.602046 4.920901 19 H 2.143207 2.773391 4.222211 4.920903 4.602047 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 4.658630 2.638032 0.000000 10 H 3.393738 5.305115 4.573319 2.493079 0.000000 11 H 2.134097 4.573318 5.305116 4.305533 2.457994 12 H 1.090237 2.638032 4.658630 5.013098 4.305533 13 H 2.703051 1.080013 4.020976 5.614286 5.937688 14 H 4.664382 4.020976 1.080012 2.439046 4.766361 15 S 4.379576 3.540357 3.540312 4.836036 5.856952 16 O 4.707261 4.521107 4.521412 5.138280 5.743511 17 O 5.293939 3.810961 3.811168 5.673845 7.008669 18 H 4.222209 2.700494 1.081193 3.719202 5.562355 19 H 3.453784 1.081194 2.700497 4.926519 6.004812 11 12 13 14 15 11 H 0.000000 12 H 2.493080 0.000000 13 H 4.766359 2.439045 0.000000 14 H 5.937689 5.614286 5.100891 0.000000 15 S 5.857017 4.836178 4.109886 4.109799 0.000000 16 O 5.743366 5.137928 4.982710 4.983169 1.404825 17 O 7.008610 5.673680 4.340970 4.341266 1.406167 18 H 6.004810 4.926516 3.722744 1.799422 3.483633 19 H 5.562356 3.719202 1.799422 3.722746 3.483625 16 17 18 19 16 O 0.000000 17 O 2.632420 0.000000 18 H 4.696785 3.367348 0.000000 19 H 4.696539 3.367142 2.082168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421859 0.5795289 0.5564118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5383845924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.130027326359E-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=6.53D-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= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123292 0.000003770 -0.000152176 2 6 0.000123335 -0.000003810 -0.000152251 3 6 0.000063667 0.000005475 -0.000067826 4 6 -0.000003279 -0.000003445 0.000006311 5 6 -0.000003299 0.000003438 0.000006340 6 6 0.000063607 -0.000005488 -0.000067769 7 6 0.000181454 -0.000005045 -0.000220398 8 6 0.000181639 0.000005024 -0.000220585 9 1 0.000005530 0.000000582 -0.000006278 10 1 -0.000006556 0.000000792 0.000004113 11 1 -0.000006557 -0.000000792 0.000004115 12 1 0.000005521 -0.000000583 -0.000006271 13 1 0.000015220 -0.000000351 -0.000019218 14 1 0.000015242 0.000000350 -0.000019242 15 16 -0.000339986 -0.000001169 0.000589189 16 8 -0.000524502 0.000000702 0.000297694 17 8 0.000064829 0.000000553 0.000068428 18 1 0.000020431 -0.000000042 -0.000022095 19 1 0.000020413 0.000000040 -0.000022079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589189 RMS 0.000138670 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 = 0.010346754 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 12.45653 # 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 0.906950 0.743971 -0.969216 2 6 0 0.906969 -0.744046 -0.969215 3 6 0 1.948134 -1.416430 -0.172831 4 6 0 2.868422 -0.729165 0.530265 5 6 0 2.868419 0.729145 0.530242 6 6 0 1.948122 1.416385 -0.172866 7 6 0 0.007063 1.470409 -1.653157 8 6 0 0.007125 -1.470508 -1.653186 9 1 0 1.937237 -2.506560 -0.183290 10 1 0 3.637029 -1.228990 1.118248 11 1 0 3.637029 1.228992 1.118204 12 1 0 1.937217 2.506514 -0.183356 13 1 0 -0.001181 2.550327 -1.663289 14 1 0 -0.001090 -2.550426 -1.663317 15 16 0 -2.085055 -0.000179 0.825032 16 8 0 -1.881563 0.000385 2.215098 17 8 0 -3.153484 0.000169 -0.089207 18 1 0 -0.778496 -1.040910 -2.259173 19 1 0 -0.778572 1.040792 -2.259115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473211 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875056 2.438182 1.458309 0.000000 6 C 1.473212 2.526980 2.832815 2.438181 1.346703 7 C 1.343609 2.486246 3.780604 4.218155 3.674788 8 C 2.486246 1.343609 2.441698 3.674788 4.218156 9 H 3.499303 2.187598 1.090234 2.129648 3.441804 10 H 3.962753 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962754 3.393729 2.184217 1.089177 12 H 2.187598 3.499304 3.922974 3.441804 2.129648 13 H 2.137607 3.487029 4.664382 4.878664 4.045107 14 H 3.487028 2.137606 2.703141 4.045108 4.878665 15 S 3.567237 3.567193 4.389546 5.015501 5.015548 16 O 4.297508 4.297666 4.730343 5.092471 5.092362 17 O 4.220756 4.220847 5.295305 6.097461 6.097413 18 H 2.773179 2.143109 3.453745 4.601974 4.920765 19 H 2.143111 2.773182 4.222019 4.920767 4.601975 6 7 8 9 10 6 C 0.000000 7 C 2.441698 0.000000 8 C 3.780604 2.940917 0.000000 9 H 3.922974 4.658580 2.638054 0.000000 10 H 3.393728 5.305101 4.573334 2.493087 0.000000 11 H 2.134101 4.573333 5.305102 4.305523 2.457981 12 H 1.090235 2.638054 4.658580 5.013074 4.305523 13 H 2.703140 1.079998 4.020857 5.614265 5.937740 14 H 4.664382 4.020856 1.079997 2.439163 4.766468 15 S 4.389643 3.561040 3.560990 4.845358 5.859881 16 O 4.730107 4.548766 4.549097 5.159483 5.759279 17 O 5.295191 3.820550 3.820782 5.675208 7.005701 18 H 4.222016 2.700201 1.081192 3.719224 5.562303 19 H 3.453746 1.081192 2.700203 4.926294 6.004666 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 4.766466 2.439162 0.000000 14 H 5.937741 5.614265 5.100754 0.000000 15 S 5.859953 4.845517 4.127876 4.127779 0.000000 16 O 5.759123 5.159103 5.007986 5.008485 1.404882 17 O 7.005634 5.675022 4.349490 4.349822 1.406191 18 H 6.004664 4.926291 3.722403 1.799456 3.507498 19 H 5.562304 3.719224 1.799456 3.722405 3.507489 16 17 18 19 16 O 0.000000 17 O 2.632034 0.000000 18 H 4.724421 3.381297 0.000000 19 H 4.724152 3.381066 2.081702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356744 0.5775621 0.5536248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2836926651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.130620217028E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-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= 22 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 0.000116097 0.000003604 -0.000142529 2 6 0.000116143 -0.000003643 -0.000142610 3 6 0.000060917 0.000005219 -0.000064870 4 6 -0.000001352 -0.000003294 0.000003155 5 6 -0.000001370 0.000003283 0.000003184 6 6 0.000060854 -0.000005231 -0.000064813 7 6 0.000170033 -0.000004751 -0.000205106 8 6 0.000170230 0.000004730 -0.000205305 9 1 0.000005282 0.000000555 -0.000005988 10 1 -0.000005983 0.000000754 0.000003498 11 1 -0.000005986 -0.000000753 0.000003501 12 1 0.000005273 -0.000000556 -0.000005979 13 1 0.000014253 -0.000000332 -0.000017875 14 1 0.000014278 0.000000331 -0.000017901 15 16 -0.000323329 -0.000001239 0.000560820 16 8 -0.000505065 0.000000744 0.000276244 17 8 0.000071436 0.000000581 0.000063545 18 1 0.000019155 -0.000000063 -0.000020495 19 1 0.000019134 0.000000062 -0.000020477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560820 RMS 0.000131668 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 = 0.011278775 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 12.70079 # 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 0.912253 0.743957 -0.975660 2 6 0 0.912275 -0.744033 -0.975661 3 6 0 1.950831 -1.416421 -0.175873 4 6 0 2.868614 -0.729164 0.530500 5 6 0 2.868609 0.729144 0.530479 6 6 0 1.950816 1.416375 -0.175906 7 6 0 0.014628 1.470358 -1.662584 8 6 0 0.014699 -1.470459 -1.662623 9 1 0 1.940123 -2.506548 -0.186582 10 1 0 3.635222 -1.228983 1.121082 11 1 0 3.635220 1.228985 1.121039 12 1 0 1.940099 2.506502 -0.186644 13 1 0 0.006425 2.550260 -1.672929 14 1 0 0.006529 -2.550361 -1.672973 15 16 0 -2.090316 -0.000201 0.834314 16 8 0 -1.898648 0.000413 2.226117 17 8 0 -3.151795 0.000190 -0.088022 18 1 0 -0.769203 -1.040687 -2.270710 19 1 0 -0.769288 1.040567 -2.270639 --------------------------------------------------------------------- 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 2.875056 2.469008 1.346704 0.000000 5 C 2.469009 2.875057 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 C 1.343598 2.486194 3.780567 4.218146 3.674798 8 C 2.486194 1.343598 2.441711 3.674798 4.218147 9 H 3.499278 2.187596 1.090232 2.129647 3.441797 10 H 3.962749 3.470727 2.134104 1.089171 2.184209 11 H 3.470727 3.962749 3.393719 2.184209 1.089171 12 H 2.187597 3.499278 3.922953 3.441797 2.129647 13 H 2.137626 3.486993 4.664382 4.878714 4.045192 14 H 3.486992 2.137625 2.703227 4.045192 4.878715 15 S 3.584019 3.583971 4.399662 5.021421 5.021474 16 O 4.324974 4.325145 4.753469 5.112161 5.112043 17 O 4.225823 4.225925 5.296348 6.095888 6.095834 18 H 2.772977 2.143017 3.453708 4.601905 4.920634 19 H 2.143019 2.772980 4.221834 4.920636 4.601907 6 7 8 9 10 6 C 0.000000 7 C 2.441711 0.000000 8 C 3.780568 2.940818 0.000000 9 H 3.922952 4.658530 2.638075 0.000000 10 H 3.393718 5.305087 4.573348 2.493094 0.000000 11 H 2.134104 4.573348 5.305088 4.305512 2.457969 12 H 1.090233 2.638074 4.658530 5.013050 4.305512 13 H 2.703226 1.079983 4.020742 5.614244 5.937790 14 H 4.664382 4.020741 1.079982 2.439276 4.766571 15 S 4.399770 3.581597 3.581542 4.854734 5.862928 16 O 4.753213 4.576392 4.576753 5.180940 5.775486 17 O 5.296219 3.829736 3.829995 5.676362 7.002600 18 H 4.221831 2.699918 1.081191 3.719245 5.562253 19 H 3.453709 1.081192 2.699921 4.926077 6.004526 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 4.766569 2.439274 0.000000 14 H 5.937791 5.614244 5.100621 0.000000 15 S 5.863008 4.854911 4.145774 4.145667 0.000000 16 O 5.775317 5.180529 5.033249 5.033791 1.404939 17 O 7.002524 5.676153 4.357653 4.358026 1.406216 18 H 6.004524 4.926073 3.722075 1.799490 3.531165 19 H 5.562254 3.719245 1.799489 3.722077 3.531154 16 17 18 19 16 O 0.000000 17 O 2.631657 0.000000 18 H 4.751946 3.394746 0.000000 19 H 4.751652 3.394487 2.081254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293704 0.5755749 0.5508572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0322068567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.131180753198E-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=6.55D-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= 24 RMS=2.44D-08 Max=2.28D-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 0.000108944 0.000003426 -0.000132987 2 6 0.000108988 -0.000003471 -0.000133065 3 6 0.000058178 0.000004940 -0.000061909 4 6 0.000000628 -0.000003105 0.000000132 5 6 0.000000612 0.000003096 0.000000161 6 6 0.000058113 -0.000004950 -0.000061838 7 6 0.000158644 -0.000004443 -0.000190022 8 6 0.000158863 0.000004429 -0.000190245 9 1 0.000005043 0.000000529 -0.000005701 10 1 -0.000005399 0.000000711 0.000002907 11 1 -0.000005402 -0.000000712 0.000002909 12 1 0.000005031 -0.000000528 -0.000005692 13 1 0.000013289 -0.000000311 -0.000016551 14 1 0.000013320 0.000000309 -0.000016580 15 16 -0.000307007 -0.000001305 0.000532615 16 8 -0.000485528 0.000000784 0.000254717 17 8 0.000077968 0.000000606 0.000058980 18 1 0.000017870 -0.000000082 -0.000018926 19 1 0.000017847 0.000000076 -0.000018906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532615 RMS 0.000124742 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 = 0.012373017 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 12.94506 # 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 0.917520 0.743943 -0.982021 2 6 0 0.917546 -0.744020 -0.982027 3 6 0 1.953562 -1.416412 -0.178949 4 6 0 2.868904 -0.729163 0.530595 5 6 0 2.868899 0.729143 0.530575 6 6 0 1.953543 1.416365 -0.178978 7 6 0 0.022094 1.470309 -1.671828 8 6 0 0.022175 -1.470413 -1.671879 9 1 0 1.943042 -2.506537 -0.189902 10 1 0 3.633569 -1.228977 1.123686 11 1 0 3.633565 1.228979 1.123645 12 1 0 1.943012 2.506489 -0.189958 13 1 0 0.013927 2.550196 -1.682374 14 1 0 0.014048 -2.550298 -1.682435 15 16 0 -2.095566 -0.000227 0.843620 16 8 0 -1.916032 0.000443 2.237097 17 8 0 -3.149820 0.000214 -0.087005 18 1 0 -0.760052 -1.040472 -2.281999 19 1 0 -0.760150 1.040350 -2.281915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473220 0.000000 4 C 2.875057 2.469017 1.346705 0.000000 5 C 2.469018 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 4.218137 3.674807 8 C 2.486145 1.343589 2.441723 3.674808 4.218138 9 H 3.499252 2.187594 1.090230 2.129646 3.441790 10 H 3.962743 3.470733 2.134107 1.089165 2.184201 11 H 3.470733 3.962744 3.393708 2.184201 1.089165 12 H 2.187595 3.499252 3.922931 3.441791 2.129646 13 H 2.137644 3.486957 4.664381 4.878762 4.045273 14 H 3.486956 2.137644 2.703310 4.045274 4.878763 15 S 3.600756 3.600703 4.409838 5.027455 5.027514 16 O 4.352531 4.352717 4.776873 5.132260 5.132132 17 O 4.230537 4.230652 5.297149 6.094133 6.094072 18 H 2.772783 2.142929 3.453673 4.601839 4.920508 19 H 2.142931 2.772787 4.221656 4.920510 4.601841 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 3.922931 4.658482 2.638094 0.000000 10 H 3.393707 5.305073 4.573362 2.493101 0.000000 11 H 2.134107 4.573361 5.305074 4.305502 2.457956 12 H 1.090230 2.638093 4.658482 5.013026 4.305502 13 H 2.703309 1.079969 4.020631 5.614223 5.937838 14 H 4.664381 4.020630 1.079968 2.439383 4.766670 15 S 4.409958 3.602005 3.601946 4.864166 5.866110 16 O 4.776595 4.603969 4.604364 5.202665 5.792169 17 O 5.297005 3.838474 3.838766 5.677290 6.999360 18 H 4.221653 2.699646 1.081191 3.719265 5.562205 19 H 3.453674 1.081192 2.699649 4.925867 6.004392 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 4.766668 2.439381 0.000000 14 H 5.937839 5.614223 5.100494 0.000000 15 S 5.866200 4.864363 4.163564 4.163447 0.000000 16 O 5.791986 5.202219 5.058481 5.059074 1.404995 17 O 6.999275 5.677055 4.365422 4.365841 1.406241 18 H 6.004389 4.925863 3.721759 1.799523 3.554603 19 H 5.562207 3.719265 1.799522 3.721762 3.554589 16 17 18 19 16 O 0.000000 17 O 2.631289 0.000000 18 H 4.779333 3.407641 0.000000 19 H 4.779010 3.407351 2.080822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232810 0.5735673 0.5481099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7840872338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000373 0.000000 -0.000463 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131709339678E-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= 25 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 0.000101828 0.000003228 -0.000123548 2 6 0.000101882 -0.000003275 -0.000123646 3 6 0.000055507 0.000004644 -0.000058958 4 6 0.000002642 -0.000002932 -0.000002751 5 6 0.000002624 0.000002923 -0.000002721 6 6 0.000055432 -0.000004654 -0.000058886 7 6 0.000147349 -0.000004131 -0.000175223 8 6 0.000147585 0.000004115 -0.000175457 9 1 0.000004800 0.000000496 -0.000005409 10 1 -0.000004804 0.000000666 0.000002342 11 1 -0.000004807 -0.000000667 0.000002345 12 1 0.000004790 -0.000000497 -0.000005400 13 1 0.000012337 -0.000000289 -0.000015252 14 1 0.000012367 0.000000289 -0.000015283 15 16 -0.000291090 -0.000001380 0.000504612 16 8 -0.000465957 0.000000830 0.000233181 17 8 0.000084375 0.000000635 0.000054803 18 1 0.000016583 -0.000000097 -0.000017386 19 1 0.000016559 0.000000095 -0.000017365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504612 RMS 0.000117920 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 = 0.013655777 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 13.18932 # 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 0.922744 0.743928 -0.988292 2 6 0 0.922774 -0.744007 -0.988302 3 6 0 1.956332 -1.416403 -0.182059 4 6 0 2.869308 -0.729163 0.530538 5 6 0 2.869301 0.729142 0.530520 6 6 0 1.956309 1.416355 -0.182083 7 6 0 0.029447 1.470263 -1.680871 8 6 0 0.029541 -1.470368 -1.680936 9 1 0 1.945996 -2.506525 -0.193250 10 1 0 3.632090 -1.228970 1.126041 11 1 0 3.632085 1.228973 1.126001 12 1 0 1.945959 2.506477 -0.193299 13 1 0 0.021315 2.550134 -1.691605 14 1 0 0.021453 -2.550238 -1.691687 15 16 0 -2.100806 -0.000256 0.852948 16 8 0 -1.933732 0.000478 2.248031 17 8 0 -3.147536 0.000240 -0.086169 18 1 0 -0.751068 -1.040266 -2.293013 19 1 0 -0.751179 1.040142 -2.292913 --------------------------------------------------------------------- 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 2.875057 2.469026 1.346707 0.000000 5 C 2.469026 2.875058 2.438165 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438164 1.346707 7 C 1.343579 2.486097 3.780498 4.218128 3.674816 8 C 2.486096 1.343580 2.441735 3.674817 4.218129 9 H 3.499226 2.187592 1.090228 2.129645 3.441784 10 H 3.962738 3.470739 2.134109 1.089159 2.184193 11 H 3.470739 3.962738 3.393698 2.184193 1.089159 12 H 2.187592 3.499227 3.922910 3.441784 2.129646 13 H 2.137663 3.486923 4.664380 4.878808 4.045352 14 H 3.486922 2.137662 2.703390 4.045353 4.878809 15 S 3.617435 3.617376 4.420077 5.033616 5.033681 16 O 4.380178 4.380381 4.800571 5.152800 5.152662 17 O 4.234865 4.234994 5.297692 6.092189 6.092120 18 H 2.772597 2.142845 3.453639 4.601776 4.920387 19 H 2.142848 2.772601 4.221485 4.920390 4.601778 6 7 8 9 10 6 C 0.000000 7 C 2.441734 0.000000 8 C 3.780498 2.940631 0.000000 9 H 3.922909 4.658435 2.638111 0.000000 10 H 3.393697 5.305059 4.573374 2.493108 0.000000 11 H 2.134109 4.573374 5.305060 4.305492 2.457943 12 H 1.090228 2.638110 4.658435 5.013002 4.305492 13 H 2.703389 1.079955 4.020524 5.614202 5.937883 14 H 4.664380 4.020524 1.079954 2.439486 4.766765 15 S 4.420211 3.622243 3.622178 4.873656 5.869448 16 O 4.800269 4.631480 4.631912 5.224673 5.809370 17 O 5.297529 3.846721 3.847049 5.677975 6.995980 18 H 4.221481 2.699385 1.081192 3.719284 5.562159 19 H 3.453640 1.081193 2.699388 4.925665 6.004262 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 4.766763 2.439484 0.000000 14 H 5.937884 5.614202 5.100372 0.000000 15 S 5.869549 4.873875 4.181225 4.181096 0.000000 16 O 5.809171 5.224187 5.083668 5.084317 1.405052 17 O 6.995884 5.677710 4.372757 4.373227 1.406266 18 H 6.004259 4.925661 3.721457 1.799555 3.577777 19 H 5.562161 3.719284 1.799554 3.721459 3.577760 16 17 18 19 16 O 0.000000 17 O 2.630933 0.000000 18 H 4.806550 3.419923 0.000000 19 H 4.806194 3.419597 2.080408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174145 0.5715390 0.5453839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5395113454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.132206503024E-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=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 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 0.000094823 0.000003019 -0.000114276 2 6 0.000094880 -0.000003066 -0.000114381 3 6 0.000052868 0.000004325 -0.000056023 4 6 0.000004703 -0.000002735 -0.000005489 5 6 0.000004683 0.000002724 -0.000005455 6 6 0.000052789 -0.000004336 -0.000055948 7 6 0.000136176 -0.000003803 -0.000160728 8 6 0.000136428 0.000003790 -0.000160977 9 1 0.000004566 0.000000463 -0.000005122 10 1 -0.000004201 0.000000618 0.000001809 11 1 -0.000004204 -0.000000619 0.000001812 12 1 0.000004554 -0.000000464 -0.000005112 13 1 0.000011397 -0.000000267 -0.000013984 14 1 0.000011429 0.000000266 -0.000014017 15 16 -0.000275688 -0.000001458 0.000476922 16 8 -0.000446409 0.000000879 0.000211649 17 8 0.000090637 0.000000665 0.000051076 18 1 0.000015298 -0.000000108 -0.000015889 19 1 0.000015272 0.000000105 -0.000015867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476922 RMS 0.000111231 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 = 0.015168694 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 13.43357 # 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 0.927919 0.743914 -0.994461 2 6 0 0.927954 -0.743995 -0.994477 3 6 0 1.959145 -1.416394 -0.185204 4 6 0 2.869839 -0.729162 0.530316 5 6 0 2.869831 0.729141 0.530299 6 6 0 1.959118 1.416345 -0.185224 7 6 0 0.036673 1.470219 -1.689690 8 6 0 0.036779 -1.470326 -1.689771 9 1 0 1.948990 -2.506513 -0.196627 10 1 0 3.630811 -1.228963 1.128124 11 1 0 3.630804 1.228966 1.128087 12 1 0 1.948946 2.506464 -0.196669 13 1 0 0.028571 2.550075 -1.700603 14 1 0 0.028729 -2.550181 -1.700709 15 16 0 -2.106035 -0.000289 0.862295 16 8 0 -1.951770 0.000518 2.258908 17 8 0 -3.144919 0.000269 -0.085531 18 1 0 -0.742274 -1.040068 -2.303721 19 1 0 -0.742400 1.039942 -2.303603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526906 1.473227 0.000000 4 C 2.875057 2.469035 1.346708 0.000000 5 C 2.469035 2.875058 2.438159 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438158 1.346708 7 C 1.343571 2.486050 3.780464 4.218120 3.674824 8 C 2.486050 1.343571 2.441745 3.674825 4.218121 9 H 3.499200 2.187590 1.090226 2.129645 3.441777 10 H 3.962732 3.470745 2.134112 1.089153 2.184184 11 H 3.470745 3.962732 3.393687 2.184185 1.089153 12 H 2.187590 3.499201 3.922888 3.441777 2.129645 13 H 2.137681 3.486890 4.664378 4.878852 4.045427 14 H 3.486889 2.137680 2.703467 4.045428 4.878853 15 S 3.634042 3.633977 4.430383 5.039920 5.039993 16 O 4.407909 4.408131 4.824581 5.173817 5.173666 17 O 4.238770 4.238915 5.297956 6.090045 6.089968 18 H 2.772418 2.142765 3.453607 4.601716 4.920272 19 H 2.142767 2.772422 4.221320 4.920274 4.601718 6 7 8 9 10 6 C 0.000000 7 C 2.441744 0.000000 8 C 3.780465 2.940544 0.000000 9 H 3.922888 4.658389 2.638127 0.000000 10 H 3.393686 5.305045 4.573386 2.493115 0.000000 11 H 2.134111 4.573385 5.305046 4.305481 2.457930 12 H 1.090226 2.638126 4.658389 5.012977 4.305481 13 H 2.703466 1.079942 4.020423 5.614181 5.937926 14 H 4.664378 4.020422 1.079941 2.439584 4.766856 15 S 4.430532 3.642282 3.642212 4.883206 5.872965 16 O 4.824251 4.658901 4.659375 5.246979 5.827136 17 O 5.297773 3.854427 3.854794 5.678398 6.992460 18 H 4.221317 2.699135 1.081194 3.719302 5.562115 19 H 3.453608 1.081194 2.699139 4.925471 6.004137 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 4.766854 2.439582 0.000000 14 H 5.937927 5.614181 5.100256 0.000000 15 S 5.873077 4.883450 4.198731 4.198590 0.000000 16 O 5.826918 5.246448 5.108789 5.109502 1.405107 17 O 6.992352 5.678100 4.379612 4.380141 1.406291 18 H 6.004135 4.925467 3.721166 1.799586 3.600645 19 H 5.562116 3.719301 1.799585 3.721169 3.600624 16 17 18 19 16 O 0.000000 17 O 2.630589 0.000000 18 H 4.833558 3.431526 0.000000 19 H 4.833166 3.431160 2.080010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117806 0.5694897 0.5426804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2986837762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.132672892378E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-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= 25 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-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 0.000087954 0.000002789 -0.000105192 2 6 0.000088015 -0.000002838 -0.000105305 3 6 0.000050289 0.000003984 -0.000053129 4 6 0.000006801 -0.000002518 -0.000008069 5 6 0.000006778 0.000002506 -0.000008032 6 6 0.000050206 -0.000003995 -0.000053047 7 6 0.000125167 -0.000003464 -0.000146590 8 6 0.000125437 0.000003453 -0.000146856 9 1 0.000004336 0.000000429 -0.000004838 10 1 -0.000003591 0.000000567 0.000001309 11 1 -0.000003593 -0.000000568 0.000001312 12 1 0.000004324 -0.000000429 -0.000004828 13 1 0.000010474 -0.000000243 -0.000012749 14 1 0.000010508 0.000000243 -0.000012783 15 16 -0.000260879 -0.000001543 0.000449628 16 8 -0.000426952 0.000000932 0.000190154 17 8 0.000096716 0.000000698 0.000047864 18 1 0.000014019 -0.000000113 -0.000014437 19 1 0.000013991 0.000000111 -0.000014412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449628 RMS 0.000104703 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 = 0.016957206 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 13.67783 # 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 0.933038 0.743900 -1.000515 2 6 0 0.933078 -0.743982 -1.000537 3 6 0 1.962006 -1.416385 -0.188387 4 6 0 2.870517 -0.729161 0.529915 5 6 0 2.870507 0.729140 0.529901 6 6 0 1.961975 1.416335 -0.188402 7 6 0 0.043751 1.470177 -1.698263 8 6 0 0.043873 -1.470286 -1.698362 9 1 0 1.952028 -2.506501 -0.200034 10 1 0 3.629760 -1.228957 1.129912 11 1 0 3.629750 1.228960 1.129876 12 1 0 1.951977 2.506451 -0.200068 13 1 0 0.035677 2.550019 -1.709343 14 1 0 0.035858 -2.550126 -1.709476 15 16 0 -2.111252 -0.000326 0.871658 16 8 0 -1.970167 0.000563 2.269718 17 8 0 -3.141943 0.000302 -0.085106 18 1 0 -0.733699 -1.039879 -2.314087 19 1 0 -0.733842 1.039750 -2.313949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473230 0.000000 4 C 2.875057 2.469043 1.346709 0.000000 5 C 2.469043 2.875058 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438152 1.346709 7 C 1.343562 2.486006 3.780433 4.218112 3.674832 8 C 2.486006 1.343563 2.441754 3.674833 4.218114 9 H 3.499174 2.187587 1.090224 2.129644 3.441770 10 H 3.962725 3.470750 2.134114 1.089147 2.184175 11 H 3.470750 3.962726 3.393676 2.184176 1.089147 12 H 2.187587 3.499175 3.922867 3.441770 2.129645 13 H 2.137699 3.486858 4.664377 4.878895 4.045500 14 H 3.486857 2.137698 2.703540 4.045501 4.878896 15 S 3.650562 3.650490 4.440760 5.046386 5.046468 16 O 4.435716 4.435961 4.848919 5.195347 5.195182 17 O 4.242215 4.242378 5.297922 6.087696 6.087610 18 H 2.772246 2.142688 3.453576 4.601659 4.920161 19 H 2.142691 2.772251 4.221163 4.920164 4.601661 6 7 8 9 10 6 C 0.000000 7 C 2.441754 0.000000 8 C 3.780433 2.940463 0.000000 9 H 3.922866 4.658345 2.638140 0.000000 10 H 3.393675 5.305031 4.573396 2.493122 0.000000 11 H 2.134113 4.573395 5.305032 4.305471 2.457916 12 H 1.090224 2.638139 4.658345 5.012952 4.305470 13 H 2.703539 1.079929 4.020328 5.614161 5.937967 14 H 4.664377 4.020327 1.079927 2.439677 4.766942 15 S 4.440926 3.662091 3.662014 4.892820 5.876686 16 O 4.848557 4.686204 4.686727 5.269598 5.845516 17 O 5.297716 3.861535 3.861949 5.678540 6.988799 18 H 4.221159 2.698897 1.081197 3.719318 5.562072 19 H 3.453577 1.081197 2.698902 4.925285 6.004018 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 4.766941 2.439675 0.000000 14 H 5.937968 5.614161 5.100145 0.000000 15 S 5.876812 4.893092 4.216055 4.215900 0.000000 16 O 5.845277 5.269016 5.133816 5.134602 1.405162 17 O 6.988677 5.678206 4.385940 4.386535 1.406315 18 H 6.004015 4.925280 3.720889 1.799617 3.623160 19 H 5.562074 3.719318 1.799616 3.720893 3.623134 16 17 18 19 16 O 0.000000 17 O 2.630258 0.000000 18 H 4.860313 3.442379 0.000000 19 H 4.859878 3.441968 2.079629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063910 0.5674191 0.5400007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0618376539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_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) = -0.133109276675E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 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 0.000081240 0.000002543 -0.000096323 2 6 0.000081304 -0.000002595 -0.000096445 3 6 0.000047787 0.000003623 -0.000050276 4 6 0.000008924 -0.000002292 -0.000010489 5 6 0.000008902 0.000002278 -0.000010449 6 6 0.000047697 -0.000003634 -0.000050190 7 6 0.000114374 -0.000003116 -0.000132854 8 6 0.000114663 0.000003107 -0.000133140 9 1 0.000004116 0.000000391 -0.000004561 10 1 -0.000002974 0.000000512 0.000000841 11 1 -0.000002977 -0.000000514 0.000000845 12 1 0.000004104 -0.000000392 -0.000004550 13 1 0.000009570 -0.000000219 -0.000011549 14 1 0.000009606 0.000000219 -0.000011586 15 16 -0.000246740 -0.000001633 0.000422808 16 8 -0.000407650 0.000000990 0.000168725 17 8 0.000102580 0.000000732 0.000045232 18 1 0.000012752 -0.000000114 -0.000013033 19 1 0.000012721 0.000000112 -0.000013007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422808 RMS 0.000098366 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 = 0.019078629 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 13.92209 # 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 0.938092 0.743887 -1.006440 2 6 0 0.938137 -0.743970 -1.006469 3 6 0 1.964924 -1.416376 -0.191608 4 6 0 2.871361 -0.729160 0.529320 5 6 0 2.871348 0.729139 0.529307 6 6 0 1.964886 1.416325 -0.191617 7 6 0 0.050662 1.470138 -1.706560 8 6 0 0.050802 -1.470249 -1.706679 9 1 0 1.955118 -2.506489 -0.203474 10 1 0 3.628966 -1.228950 1.131375 11 1 0 3.628953 1.228953 1.131342 12 1 0 1.955057 2.506439 -0.203497 13 1 0 0.042612 2.549965 -1.717798 14 1 0 0.042820 -2.550075 -1.717962 15 16 0 -2.116456 -0.000368 0.881029 16 8 0 -1.988945 0.000614 2.280447 17 8 0 -3.138584 0.000340 -0.084913 18 1 0 -0.725374 -1.039698 -2.324070 19 1 0 -0.725537 1.039567 -2.323908 --------------------------------------------------------------------- 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 2.875057 2.469052 1.346711 0.000000 5 C 2.469052 2.875058 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832701 2.438145 1.346711 7 C 1.343555 2.485963 3.780402 4.218105 3.674840 8 C 2.485963 1.343555 2.441763 3.674841 4.218106 9 H 3.499149 2.187584 1.090222 2.129644 3.441763 10 H 3.962719 3.470755 2.134115 1.089140 2.184166 11 H 3.470755 3.962720 3.393664 2.184167 1.089140 12 H 2.187584 3.499149 3.922845 3.441763 2.129645 13 H 2.137717 3.486827 4.664375 4.878936 4.045570 14 H 3.486826 2.137716 2.703611 4.045571 4.878937 15 S 3.666977 3.666897 4.451212 5.053034 5.053126 16 O 4.463589 4.463858 4.873602 5.217431 5.217249 17 O 4.245157 4.245341 5.297571 6.085136 6.085039 18 H 2.772082 2.142614 3.453546 4.601604 4.920056 19 H 2.142617 2.772087 4.221012 4.920059 4.601607 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780402 2.940386 0.000000 9 H 3.922844 4.658302 2.638151 0.000000 10 H 3.393663 5.305017 4.573405 2.493129 0.000000 11 H 2.134115 4.573404 5.305018 4.305460 2.457903 12 H 1.090222 2.638150 4.658303 5.012928 4.305460 13 H 2.703609 1.079916 4.020237 5.614141 5.938006 14 H 4.664375 4.020236 1.079915 2.439766 4.767025 15 S 4.451398 3.681631 3.681548 4.902500 5.880643 16 O 4.873204 4.713356 4.713935 5.292548 5.864564 17 O 5.297340 3.867989 3.868454 5.678384 6.985001 18 H 4.221007 2.698671 1.081200 3.719334 5.562031 19 H 3.453548 1.081201 2.698676 4.925106 6.003903 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 4.767023 2.439763 0.000000 14 H 5.938007 5.614141 5.100040 0.000000 15 S 5.880784 4.902805 4.233164 4.232993 0.000000 16 O 5.864302 5.291908 5.158718 5.159588 1.405215 17 O 6.984864 5.678008 4.391687 4.392356 1.406339 18 H 6.003900 4.925101 3.720625 1.799647 3.645268 19 H 5.562033 3.719333 1.799646 3.720628 3.645236 16 17 18 19 16 O 0.000000 17 O 2.629943 0.000000 18 H 4.886761 3.452403 0.000000 19 H 4.886277 3.451939 2.079265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012591 0.5653267 0.5373462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8292395432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000367 0.000000 -0.000439 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) = -0.133516540736E-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=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074719 0.000002277 -0.000087701 2 6 0.000074787 -0.000002333 -0.000087831 3 6 0.000045371 0.000003241 -0.000047485 4 6 0.000011071 -0.000002050 -0.000012745 5 6 0.000011047 0.000002035 -0.000012702 6 6 0.000045276 -0.000003253 -0.000047392 7 6 0.000103828 -0.000002759 -0.000119555 8 6 0.000104141 0.000002753 -0.000119863 9 1 0.000003904 0.000000352 -0.000004290 10 1 -0.000002355 0.000000455 0.000000410 11 1 -0.000002357 -0.000000456 0.000000413 12 1 0.000003891 -0.000000352 -0.000004277 13 1 0.000008689 -0.000000193 -0.000010388 14 1 0.000008728 0.000000194 -0.000010428 15 16 -0.000233358 -0.000001727 0.000396550 16 8 -0.000388556 0.000001051 0.000147387 17 8 0.000108205 0.000000768 0.000043235 18 1 0.000011501 -0.000000110 -0.000011682 19 1 0.000011468 0.000000107 -0.000011655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396550 RMS 0.000092250 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 = 0.021598257 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 14.16634 # 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 0.943072 0.743873 -1.012219 2 6 0 0.943124 -0.743958 -1.012255 3 6 0 1.967905 -1.416367 -0.194869 4 6 0 2.872393 -0.729159 0.528511 5 6 0 2.872378 0.729137 0.528501 6 6 0 1.967861 1.416315 -0.194871 7 6 0 0.057383 1.470101 -1.714549 8 6 0 0.057543 -1.470214 -1.714692 9 1 0 1.958267 -2.506477 -0.206946 10 1 0 3.628465 -1.228943 1.132483 11 1 0 3.628450 1.228946 1.132453 12 1 0 1.958195 2.506425 -0.206958 13 1 0 0.049354 2.549914 -1.725934 14 1 0 0.049593 -2.550026 -1.726134 15 16 0 -2.121647 -0.000416 0.890402 16 8 0 -2.008126 0.000673 2.291076 17 8 0 -3.134814 0.000382 -0.084970 18 1 0 -0.717334 -1.039525 -2.333623 19 1 0 -0.717521 1.039392 -2.333434 --------------------------------------------------------------------- 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 2.875057 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438140 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780372 4.218097 3.674847 8 C 2.485923 1.343547 2.441770 3.674848 4.218099 9 H 3.499123 2.187581 1.090219 2.129644 3.441756 10 H 3.962712 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184158 1.089133 12 H 2.187581 3.499124 3.922823 3.441756 2.129644 13 H 2.137734 3.486798 4.664374 4.878975 4.045636 14 H 3.486797 2.137733 2.703678 4.045638 4.878976 15 S 3.683264 3.683175 4.461745 5.059888 5.059991 16 O 4.491511 4.491809 4.898647 5.240110 5.239909 17 O 4.247554 4.247761 5.296885 6.082361 6.082251 18 H 2.771924 2.142544 3.453518 4.601552 4.919955 19 H 2.142547 2.771930 4.220868 4.919958 4.601555 6 7 8 9 10 6 C 0.000000 7 C 2.441769 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922822 4.658261 2.638160 0.000000 10 H 3.393651 5.305003 4.573413 2.493136 0.000000 11 H 2.134117 4.573412 5.305005 4.305449 2.457889 12 H 1.090220 2.638159 4.658262 5.012903 4.305448 13 H 2.703677 1.079903 4.020153 5.614122 5.938043 14 H 4.664374 4.020151 1.079902 2.439849 4.767104 15 S 4.461952 3.700859 3.700769 4.912251 5.884868 16 O 4.898208 4.740314 4.740957 5.315842 5.884340 17 O 5.296624 3.873722 3.874247 5.677912 6.981072 18 H 4.220863 2.698455 1.081205 3.719348 5.561991 19 H 3.453519 1.081206 2.698461 4.924935 6.003793 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767102 2.439847 0.000000 14 H 5.938044 5.614122 5.099941 0.000000 15 S 5.885026 4.912592 4.250017 4.249830 0.000000 16 O 5.884050 5.315136 5.183457 5.184423 1.405267 17 O 6.980918 5.677488 4.396794 4.397550 1.406363 18 H 6.003789 4.924929 3.720372 1.799676 3.666903 19 H 5.561993 3.719347 1.799675 3.720377 3.666863 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 4.912840 3.461510 0.000000 19 H 4.912300 3.460988 2.078917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964009 0.5632119 0.5347187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6011966797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\chel_TS_IRC_PM6.chk" B after Tr= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 0.000035 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) = -0.133895679898E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-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 0.000068409 0.000001993 -0.000079350 2 6 0.000068484 -0.000002051 -0.000079493 3 6 0.000043058 0.000002840 -0.000044765 4 6 0.000013235 -0.000001795 -0.000014837 5 6 0.000013209 0.000001778 -0.000014789 6 6 0.000042956 -0.000002852 -0.000044664 7 6 0.000093574 -0.000002394 -0.000106730 8 6 0.000093910 0.000002389 -0.000107061 9 1 0.000003701 0.000000311 -0.000004023 10 1 -0.000001736 0.000000395 0.000000013 11 1 -0.000001738 -0.000000396 0.000000016 12 1 0.000003686 -0.000000311 -0.000004010 13 1 0.000007834 -0.000000168 -0.000009269 14 1 0.000007876 0.000000169 -0.000009312 15 16 -0.000220808 -0.000001831 0.000370923 16 8 -0.000369730 0.000001116 0.000126161 17 8 0.000113572 0.000000810 0.000041933 18 1 0.000010272 -0.000000101 -0.000010387 19 1 0.000010236 0.000000100 -0.000010357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370923 RMS 0.000086384 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 = 0.024596395 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 14.41059 # 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 -14.41059 2 -0.01735 -14.16634 3 -0.01731 -13.92209 4 -0.01727 -13.67783 5 -0.01722 -13.43357 6 -0.01717 -13.18932 7 -0.01712 -12.94506 8 -0.01706 -12.70079 9 -0.01700 -12.45653 10 -0.01694 -12.21227 11 -0.01688 -11.96801 12 -0.01681 -11.72374 13 -0.01673 -11.47948 14 -0.01666 -11.23521 15 -0.01658 -10.99095 16 -0.01650 -10.74668 17 -0.01641 -10.50242 18 -0.01632 -10.25815 19 -0.01623 -10.01388 20 -0.01614 -9.76962 21 -0.01604 -9.52535 22 -0.01593 -9.28109 23 -0.01583 -9.03682 24 -0.01572 -8.79256 25 -0.01560 -8.54829 26 -0.01549 -8.30403 27 -0.01536 -8.05976 28 -0.01523 -7.81550 29 -0.01510 -7.57123 30 -0.01495 -7.32697 31 -0.01480 -7.08271 32 -0.01464 -6.83844 33 -0.01447 -6.59418 34 -0.01429 -6.34992 35 -0.01409 -6.10565 36 -0.01389 -5.86139 37 -0.01366 -5.61712 38 -0.01342 -5.37286 39 -0.01315 -5.12861 40 -0.01286 -4.88435 41 -0.01255 -4.64011 42 -0.01221 -4.39588 43 -0.01184 -4.15165 44 -0.01143 -3.90743 45 -0.01099 -3.66322 46 -0.01049 -3.41902 47 -0.00995 -3.17481 48 -0.00935 -2.93061 49 -0.00870 -2.68641 50 -0.00798 -2.44221 51 -0.00719 -2.19799 52 -0.00634 -1.95377 53 -0.00544 -1.70955 54 -0.00449 -1.46532 55 -0.00352 -1.22109 56 -0.00255 -0.97685 57 -0.00163 -0.73262 58 -0.00083 -0.48841 59 -0.00024 -0.24422 60 0.00000 0.00000 61 -0.00030 0.24422 62 -0.00135 0.48840 63 -0.00337 0.73262 64 -0.00643 0.97686 65 -0.01047 1.22110 66 -0.01530 1.46533 67 -0.02070 1.70957 68 -0.02647 1.95380 69 -0.03244 2.19803 70 -0.03846 2.44227 71 -0.04440 2.68650 72 -0.05017 2.93073 73 -0.05565 3.17496 74 -0.06076 3.41918 75 -0.06543 3.66338 76 -0.06959 3.90755 77 -0.07321 4.15165 78 -0.07627 4.39563 79 -0.07881 4.63946 80 -0.08091 4.88320 81 -0.08265 5.12699 82 -0.08413 5.37093 83 -0.08539 5.61494 84 -0.08646 5.85894 85 -0.08740 6.10288 86 -0.08821 6.34679 87 -0.08894 6.59072 88 -0.08962 6.83473 89 -0.09025 7.07883 90 -0.09086 7.32300 91 -0.09145 7.56721 92 -0.09201 7.81145 93 -0.09256 8.05570 94 -0.09310 8.29995 95 -0.09362 8.54421 96 -0.09412 8.78848 97 -0.09461 9.03274 98 -0.09509 9.27700 99 -0.09556 9.52127 100 -0.09601 9.76553 101 -0.09644 10.00980 102 -0.09687 10.25406 103 -0.09728 10.49832 104 -0.09768 10.74259 105 -0.09807 10.98685 106 -0.09844 11.23112 107 -0.09880 11.47538 108 -0.09916 11.71965 109 -0.09950 11.96391 110 -0.09982 12.20818 111 -0.10014 12.45244 112 -0.10045 12.69671 113 -0.10074 12.94097 114 -0.10103 13.18524 115 -0.10130 13.42950 116 -0.10156 13.67377 117 -0.10182 13.91803 118 -0.10206 14.16230 119 -0.10230 14.40656 120 -0.10252 14.65083 121 -0.10274 14.89509 122 -0.10294 15.13936 123 -0.10314 15.38362 124 -0.10333 15.62789 125 -0.10351 15.87215 126 -0.10368 16.11642 127 -0.10385 16.36068 128 -0.10400 16.60495 129 -0.10415 16.84921 130 -0.10429 17.09348 131 -0.10442 17.33774 132 -0.10455 17.58200 133 -0.10467 17.82627 134 -0.10478 18.07053 135 -0.10488 18.31480 136 -0.10498 18.55907 137 -0.10507 18.80333 138 -0.10515 19.04760 139 -0.10522 19.29186 140 -0.10529 19.53613 141 -0.10536 19.78039 142 -0.10541 20.02466 143 -0.10546 20.26893 144 -0.10551 20.51320 145 -0.10555 20.75747 -------------------------------------------------------------------------- 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 0.943072 0.743873 -1.012219 2 6 0 0.943124 -0.743958 -1.012255 3 6 0 1.967905 -1.416367 -0.194869 4 6 0 2.872393 -0.729159 0.528511 5 6 0 2.872378 0.729137 0.528501 6 6 0 1.967861 1.416315 -0.194871 7 6 0 0.057383 1.470101 -1.714549 8 6 0 0.057543 -1.470214 -1.714692 9 1 0 1.958267 -2.506477 -0.206946 10 1 0 3.628465 -1.228943 1.132483 11 1 0 3.628450 1.228946 1.132453 12 1 0 1.958195 2.506425 -0.206958 13 1 0 0.049354 2.549914 -1.725934 14 1 0 0.049593 -2.550026 -1.726134 15 16 0 -2.121647 -0.000416 0.890402 16 8 0 -2.008126 0.000673 2.291076 17 8 0 -3.134814 0.000382 -0.084970 18 1 0 -0.717334 -1.039525 -2.333623 19 1 0 -0.717521 1.039392 -2.333434 --------------------------------------------------------------------- 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 2.875057 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438140 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780372 4.218097 3.674847 8 C 2.485923 1.343547 2.441770 3.674848 4.218099 9 H 3.499123 2.187581 1.090219 2.129644 3.441756 10 H 3.962712 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184158 1.089133 12 H 2.187581 3.499124 3.922823 3.441756 2.129644 13 H 2.137734 3.486798 4.664374 4.878975 4.045636 14 H 3.486797 2.137733 2.703678 4.045638 4.878976 15 S 3.683264 3.683175 4.461745 5.059888 5.059991 16 O 4.491511 4.491809 4.898647 5.240110 5.239909 17 O 4.247554 4.247761 5.296885 6.082361 6.082251 18 H 2.771924 2.142544 3.453518 4.601552 4.919955 19 H 2.142547 2.771930 4.220868 4.919958 4.601555 6 7 8 9 10 6 C 0.000000 7 C 2.441769 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922822 4.658261 2.638160 0.000000 10 H 3.393651 5.305003 4.573413 2.493136 0.000000 11 H 2.134117 4.573412 5.305005 4.305449 2.457889 12 H 1.090220 2.638159 4.658262 5.012903 4.305448 13 H 2.703677 1.079903 4.020153 5.614122 5.938043 14 H 4.664374 4.020151 1.079902 2.439849 4.767104 15 S 4.461952 3.700859 3.700769 4.912251 5.884868 16 O 4.898208 4.740314 4.740957 5.315842 5.884340 17 O 5.296624 3.873722 3.874247 5.677912 6.981072 18 H 4.220863 2.698455 1.081205 3.719348 5.561991 19 H 3.453519 1.081206 2.698461 4.924935 6.003793 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767102 2.439847 0.000000 14 H 5.938044 5.614122 5.099941 0.000000 15 S 5.885026 4.912592 4.250017 4.249830 0.000000 16 O 5.884050 5.315136 5.183457 5.184423 1.405267 17 O 6.980918 5.677488 4.396794 4.397550 1.406363 18 H 6.003789 4.924929 3.720372 1.799676 3.666903 19 H 5.561993 3.719347 1.799675 3.720377 3.666863 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 4.912840 3.461510 0.000000 19 H 4.912300 3.460988 2.078917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964009 0.5632119 0.5347187 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 1 1 C 1S 0.00106 0.00952 0.39489 -0.29803 0.30598 2 1PX -0.00117 -0.00199 0.03835 0.14468 0.00080 3 1PY -0.00021 -0.00093 -0.04477 0.01632 0.20503 4 1PZ 0.00017 -0.00096 0.03216 0.11371 0.00188 5 2 C 1S 0.00106 0.00952 0.39489 -0.29803 -0.30597 6 1PX -0.00116 -0.00199 0.03835 0.14468 -0.00081 7 1PY 0.00021 0.00093 0.04477 -0.01631 0.20503 8 1PZ 0.00017 -0.00096 0.03216 0.11372 -0.00187 9 3 C 1S 0.00001 0.00421 0.34880 0.14056 -0.37625 10 1PX -0.00024 -0.00097 -0.00421 0.14033 0.03198 11 1PY 0.00002 0.00139 0.11781 0.05644 -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 0.06565 15 1PY 0.00000 0.00039 0.04643 0.06095 0.11822 16 1PZ 0.00002 -0.00090 -0.07200 -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 -0.02341 -0.06565 19 1PY 0.00000 -0.00039 -0.04643 -0.06096 0.11822 20 1PZ 0.00002 -0.00090 -0.07199 -0.01875 -0.05239 21 6 C 1S 0.00001 0.00421 0.34879 0.14056 0.37626 22 1PX -0.00024 -0.00097 -0.00421 0.14033 -0.03198 23 1PY -0.00002 -0.00139 -0.11781 -0.05644 -0.00121 24 1PZ -0.00003 -0.00083 -0.00274 0.11196 -0.02498 25 7 C 1S 0.00154 0.00853 0.19151 -0.33305 0.30886 26 1PX -0.00075 -0.00003 0.06944 -0.05131 0.08716 27 1PY -0.00067 -0.00273 -0.06282 0.08565 -0.00884 28 1PZ 0.00064 0.00155 0.05568 -0.04144 0.06987 29 8 C 1S 0.00153 0.00853 0.19151 -0.33306 -0.30886 30 1PX -0.00075 -0.00003 0.06943 -0.05130 -0.08715 31 1PY 0.00067 0.00273 0.06282 -0.08565 -0.00884 32 1PZ 0.00064 0.00155 0.05569 -0.04146 -0.06987 33 9 H 1S 0.00005 0.00141 0.10908 0.03294 -0.17366 34 10 H 1S -0.00005 0.00069 0.09722 0.14311 -0.06869 35 11 H 1S -0.00005 0.00069 0.09721 0.14311 0.06869 36 12 H 1S 0.00005 0.00141 0.10908 0.03294 0.17366 37 13 H 1S 0.00058 0.00281 0.06348 -0.11311 0.13998 38 14 H 1S 0.00057 0.00281 0.06348 -0.11312 -0.13998 39 15 S 1S 0.63470 0.00557 0.00208 -0.00333 0.00000 40 1PX -0.18381 -0.21340 0.00954 -0.01006 0.00000 41 1PY 0.00039 -0.00005 0.00000 0.00000 0.00305 42 1PZ 0.09201 -0.44681 0.00462 0.00059 0.00000 43 1D 0 0.08982 -0.05039 0.00080 -0.00050 0.00000 44 1D+1 0.07486 0.04883 -0.00124 0.00123 0.00000 45 1D-1 0.00005 -0.00013 0.00000 0.00000 -0.00012 46 1D+2 0.03127 0.02974 -0.00059 0.00055 0.00000 47 1D-2 -0.00004 -0.00005 0.00000 0.00000 0.00008 48 16 O 1S 0.45519 -0.58096 0.00927 -0.00462 0.00000 49 1PX -0.05033 -0.00380 0.00127 -0.00181 0.00000 50 1PY -0.00015 0.00017 0.00000 0.00000 0.00074 51 1PZ -0.25629 0.17747 -0.00305 0.00168 0.00000 52 17 O 1S 0.44518 0.58843 -0.01267 0.01083 0.00000 53 1PX 0.16421 0.14300 -0.00144 -0.00081 0.00000 54 1PY -0.00009 -0.00014 0.00000 0.00000 0.00101 55 1PZ 0.19919 0.11298 -0.00339 0.00370 0.00000 56 18 H 1S 0.00166 0.00538 0.06855 -0.14797 -0.09078 57 19 H 1S 0.00166 0.00538 0.06855 -0.14797 0.09078 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 -0.22389 0.00419 -0.19710 2 1PX -0.13033 -0.19235 0.02903 0.00206 -0.12820 3 1PY 0.09480 0.07114 0.31046 -0.00067 -0.11176 4 1PZ -0.10299 -0.15347 0.02170 -0.00619 -0.10278 5 2 C 1S -0.14304 -0.16697 -0.22390 0.00419 0.19710 6 1PX 0.13030 -0.19234 0.02905 0.00206 0.12819 7 1PY 0.09481 -0.07114 -0.31046 0.00067 -0.11176 8 1PZ 0.10301 -0.15349 0.02169 -0.00619 0.10279 9 3 C 1S 0.28581 -0.20990 0.27562 -0.00421 0.14151 10 1PX 0.15031 0.12387 0.02795 -0.00010 -0.22348 11 1PY 0.01425 -0.01249 -0.20762 0.00210 -0.01755 12 1PZ 0.12016 0.09863 0.02205 -0.00234 -0.17810 13 4 C 1S 0.29003 0.28511 -0.09216 0.00213 -0.23900 14 1PX -0.05713 0.14795 -0.08408 0.00307 -0.06626 15 1PY -0.19025 0.12356 -0.20388 0.00368 0.14437 16 1PZ -0.04567 0.11820 -0.06738 0.00139 -0.05284 17 5 C 1S -0.29003 0.28510 -0.09216 0.00214 0.23901 18 1PX 0.05713 0.14795 -0.08409 0.00307 0.06626 19 1PY -0.19024 -0.12356 0.20387 -0.00368 0.14437 20 1PZ 0.04568 0.11820 -0.06738 0.00139 0.05284 21 6 C 1S -0.28581 -0.20990 0.27562 -0.00421 -0.14151 22 1PX -0.15032 0.12386 0.02794 -0.00010 0.22349 23 1PY 0.01425 0.01250 0.20762 -0.00210 -0.01754 24 1PZ -0.12015 0.09863 0.02205 -0.00233 0.17810 25 7 C 1S 0.34708 0.29646 0.17154 0.00348 0.25729 26 1PX 0.02860 -0.08566 -0.04435 0.00491 -0.16908 27 1PY -0.00953 0.01011 0.17990 -0.00003 0.06835 28 1PZ 0.02334 -0.06774 -0.03552 -0.00256 -0.13428 29 8 C 1S -0.34708 0.29647 0.17154 0.00347 -0.25729 30 1PX -0.02860 -0.08565 -0.04434 0.00492 0.16907 31 1PY -0.00953 -0.01012 -0.17990 0.00003 0.06836 32 1PZ -0.02334 -0.06775 -0.03554 -0.00256 0.13430 33 9 H 1S 0.11763 -0.08609 0.24981 -0.00319 0.07747 34 10 H 1S 0.14196 0.19273 -0.04385 0.00174 -0.19524 35 11 H 1S -0.14196 0.19272 -0.04385 0.00174 0.19524 36 12 H 1S -0.11763 -0.08609 0.24981 -0.00320 -0.07746 37 13 H 1S 0.15400 0.14383 0.18703 0.00133 0.16763 38 14 H 1S -0.15400 0.14384 0.18703 0.00133 -0.16763 39 15 S 1S 0.00000 0.00435 -0.00536 -0.51893 0.00001 40 1PX 0.00000 0.00521 -0.00298 -0.05931 0.00000 41 1PY 0.00337 0.00000 0.00000 0.00013 0.00375 42 1PZ 0.00000 -0.00293 0.00126 0.02824 0.00000 43 1D 0 0.00000 0.00045 0.00027 0.01495 0.00000 44 1D+1 0.00000 -0.00071 0.00011 0.01166 0.00000 45 1D-1 -0.00017 0.00000 0.00000 0.00001 -0.00022 46 1D+2 0.00000 -0.00053 -0.00012 0.00651 0.00000 47 1D-2 0.00005 0.00000 0.00000 -0.00001 -0.00016 48 16 O 1S 0.00000 0.00014 0.00471 0.52038 -0.00001 49 1PX 0.00000 0.00131 -0.00094 0.01190 0.00000 50 1PY 0.00093 0.00000 0.00000 0.00026 0.00160 51 1PZ 0.00000 -0.00109 0.00238 0.30231 -0.00001 52 17 O 1S 0.00000 -0.00777 0.00355 0.52102 -0.00001 53 1PX 0.00000 0.00367 -0.00182 -0.22666 0.00001 54 1PY 0.00148 0.00000 0.00000 0.00019 0.00302 55 1PZ 0.00000 -0.00264 -0.00147 -0.20120 0.00000 56 18 H 1S -0.13693 0.19895 0.07614 -0.00033 -0.21165 57 19 H 1S 0.13693 0.19895 0.07614 -0.00033 0.21165 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 0.10913 0.13349 0.11907 -0.00247 -0.01297 3 1PY -0.08551 0.25933 -0.07921 -0.00038 0.00467 4 1PZ 0.08612 0.10530 0.09266 0.00448 0.04928 5 2 C 1S -0.09869 0.02691 0.21131 -0.00143 -0.00144 6 1PX 0.10912 0.13351 -0.11904 0.00242 -0.01299 7 1PY 0.08552 -0.25933 -0.07922 -0.00043 -0.00467 8 1PZ 0.08613 0.10530 -0.09268 -0.00432 0.04929 9 3 C 1S -0.00921 -0.07305 -0.17410 -0.00074 0.00151 10 1PX 0.04980 -0.22268 0.02093 0.00155 -0.03342 11 1PY 0.28386 0.09906 0.21905 -0.00297 -0.00480 12 1PZ 0.04016 -0.17780 0.01773 -0.00154 0.00588 13 4 C 1S -0.03067 0.02995 0.18646 -0.00003 -0.00137 14 1PX -0.27491 0.08989 0.11120 0.00201 0.00171 15 1PY 0.13997 0.30580 -0.08144 -0.00023 0.01172 16 1PZ -0.21940 0.07193 0.08917 0.00056 0.02677 17 5 C 1S -0.03067 0.02995 -0.18646 0.00003 -0.00138 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0.19469 -0.00602 0.00258 38 14 H 1S 0.10652 0.19702 -0.19469 0.00604 0.00257 39 15 S 1S 0.00022 -0.00190 0.00000 0.00000 0.11899 40 1PX 0.00412 -0.01704 0.00000 0.00102 0.50057 41 1PY 0.00000 -0.00002 0.00364 0.61464 -0.00105 42 1PZ -0.00410 0.01325 0.00000 -0.00056 -0.23427 43 1D 0 0.00097 -0.00219 0.00000 -0.00003 0.07386 44 1D+1 0.00023 -0.00127 0.00000 0.00007 0.09040 45 1D-1 0.00000 0.00000 -0.00006 0.01974 -0.00005 46 1D+2 -0.00050 0.00089 0.00000 -0.00015 -0.02156 47 1D-2 0.00000 0.00000 -0.00036 -0.04147 0.00015 48 16 O 1S 0.00387 -0.01099 0.00000 0.00000 0.08325 49 1PX 0.00290 -0.01339 0.00000 0.00092 0.56435 50 1PY 0.00001 -0.00003 0.00264 0.55609 -0.00096 51 1PZ 0.00243 -0.00788 0.00000 -0.00051 -0.01406 52 17 O 1S -0.00092 -0.00098 0.00000 0.00000 0.08811 53 1PX 0.00541 -0.01409 0.00000 0.00092 0.36260 54 1PY 0.00000 -0.00001 0.00403 0.55720 -0.00100 55 1PZ -0.00572 0.01571 0.00000 -0.00050 -0.43503 56 18 H 1S 0.18308 -0.17921 -0.10914 -0.00199 0.00292 57 19 H 1S 0.18307 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0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75578 42 1PZ 0.00000 0.79476 43 1D 0 0.00000 0.00000 0.22361 44 1D+1 0.00000 0.00000 0.00000 0.19537 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.07290 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02680 47 1D-2 0.00000 0.01961 48 16 O 1S 0.00000 0.00000 1.86910 49 1PX 0.00000 0.00000 0.00000 1.64579 50 1PY 0.00000 0.00000 0.00000 0.00000 1.57406 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47878 52 17 O 1S 0.00000 1.86927 53 1PX 0.00000 0.00000 1.62726 54 1PY 0.00000 0.00000 0.00000 1.57792 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.50194 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83601 57 19 H 1S 0.00000 0.83600 Gross orbital populations: 1 1 1 C 1S 1.09017 2 1PX 0.95140 3 1PY 0.94966 4 1PZ 0.95514 5 2 C 1S 1.09017 6 1PX 0.95139 7 1PY 0.94966 8 1PZ 0.95513 9 3 C 1S 1.11364 10 1PX 0.99162 11 1PY 1.07148 12 1PZ 0.99760 13 4 C 1S 1.10788 14 1PX 1.02368 15 1PY 0.99062 16 1PZ 1.01084 17 5 C 1S 1.10788 18 1PX 1.02369 19 1PY 0.99063 20 1PZ 1.01085 21 6 C 1S 1.11364 22 1PX 0.99161 23 1PY 1.07148 24 1PZ 0.99759 25 7 C 1S 1.12549 26 1PX 1.06552 27 1PY 1.12159 28 1PZ 1.05646 29 8 C 1S 1.12548 30 1PX 1.06553 31 1PY 1.12159 32 1PZ 1.05648 33 9 H 1S 0.84757 34 10 H 1S 0.85164 35 11 H 1S 0.85164 36 12 H 1S 0.84756 37 13 H 1S 0.84157 38 14 H 1S 0.84157 39 15 S 1S 1.90423 40 1PX 0.86367 41 1PY 0.75578 42 1PZ 0.79476 43 1D 0 0.22361 44 1D+1 0.19537 45 1D-1 0.07290 46 1D+2 0.02680 47 1D-2 0.01961 48 16 O 1S 1.86910 49 1PX 1.64579 50 1PY 1.57406 51 1PZ 1.47878 52 17 O 1S 1.86927 53 1PX 1.62726 54 1PY 1.57792 55 1PZ 1.50194 56 18 H 1S 0.83601 57 19 H 1S 0.83600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946369 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946344 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133023 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133042 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174316 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369067 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369088 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847567 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851643 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851640 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847565 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841570 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841574 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856726 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.567730 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576386 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836006 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.836004 Mulliken charges: 1 1 C 0.053631 2 C 0.053656 3 C -0.174341 4 C -0.133023 5 C -0.133042 6 C -0.174316 7 C -0.369067 8 C -0.369088 9 H 0.152433 10 H 0.148357 11 H 0.148360 12 H 0.152435 13 H 0.158430 14 H 0.158426 15 S 1.143274 16 O -0.567730 17 O -0.576386 18 H 0.163994 19 H 0.163996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053631 2 C 0.053656 3 C -0.021908 4 C 0.015334 5 C 0.015318 6 C -0.021881 7 C -0.046641 8 C -0.046668 15 S 1.143274 16 O -0.567730 17 O -0.576386 APT charges: 1 1 C 0.053631 2 C 0.053656 3 C -0.174341 4 C -0.133023 5 C -0.133042 6 C -0.174316 7 C -0.369067 8 C -0.369088 9 H 0.152433 10 H 0.148357 11 H 0.148360 12 H 0.152435 13 H 0.158430 14 H 0.158426 15 S 1.143274 16 O -0.567730 17 O -0.576386 18 H 0.163994 19 H 0.163996 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053631 2 C 0.053656 3 C -0.021908 4 C 0.015334 5 C 0.015318 6 C -0.021881 7 C -0.046641 8 C -0.046668 15 S 1.143274 16 O -0.567730 17 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4967 Y= -0.0041 Z= -0.6503 Tot= 2.5800 N-N= 3.206011966797D+02 E-N=-5.697951257536D+02 KE=-3.403485036796D+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 -0.562326 -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 -0.452402 -0.442528 23 O -0.442904 -0.264095 24 O -0.441917 -0.261695 25 O -0.430907 -0.438702 26 O -0.404430 -0.419053 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 -0.111598 32 V 0.013976 -0.076658 33 V 0.033615 -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 -0.199272 42 V 0.192496 -0.205130 43 V 0.194110 -0.222466 44 V 0.207363 -0.208130 45 V 0.210345 -0.222041 46 V 0.213361 -0.238137 47 V 0.215395 -0.234771 48 V 0.218523 -0.238090 49 V 0.220342 -0.200917 50 V 0.222639 -0.219949 51 V 0.223674 -0.242325 52 V 0.235630 -0.243744 53 V 0.305938 -0.036798 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=-3.403485036796D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.160 -0.005 70.631 51.866 0.010 77.918 This type of calculation cannot be archived. ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 8 minutes 47.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 15:12:53 2017.