Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4976. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_i rc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=1000,calcall) pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=1000,44=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=1000,44=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=1000,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------ chelo_ts_irc ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.06192 -1.59443 0. C -1.11309 -2.28405 -0.50521 C -2.2587 -1.60042 -1.09172 C -2.25872 -0.14058 -1.09176 C -1.11314 0.54311 -0.5053 C -0.06194 -0.14644 -0.00005 H -3.51633 -3.33606 -1.2047 H 0.80483 -2.10224 0.42184 H -1.13082 -3.3738 -0.50534 C -3.39991 -2.28372 -1.43726 C -3.39998 0.54265 -1.43731 H -1.13089 1.63286 -0.5055 H 0.8048 0.36142 0.42176 H -3.51641 1.59501 -1.20483 S -4.72549 -0.87045 -0.076 O -4.3365 -0.87042 1.29377 O -6.04049 -0.87049 -0.62686 H -4.09233 0.2217 -2.20984 H -4.09231 -1.96282 -2.20976 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 =1000 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 -0.061920 -1.594427 0.000000 2 6 0 -1.113095 -2.284047 -0.505214 3 6 0 -2.258698 -1.600424 -1.091723 4 6 0 -2.258719 -0.140582 -1.091762 5 6 0 -1.113138 0.543114 -0.505303 6 6 0 -0.061940 -0.146444 -0.000047 7 1 0 -3.516332 -3.336064 -1.204700 8 1 0 0.804834 -2.102236 0.421844 9 1 0 -1.130819 -3.373795 -0.505341 10 6 0 -3.399914 -2.283721 -1.437255 11 6 0 -3.399976 0.542652 -1.437311 12 1 0 -1.130894 1.632860 -0.505498 13 1 0 0.804800 0.361418 0.421762 14 1 0 -3.516411 1.595014 -1.204832 15 16 0 -4.725488 -0.870454 -0.076004 16 8 0 -4.336497 -0.870421 1.293768 17 8 0 -6.040489 -0.870487 -0.626858 18 1 0 -4.092329 0.221701 -2.209839 19 1 0 -4.092312 -1.962822 -2.209759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354912 0.000000 3 C 2.453106 1.457306 0.000000 4 C 2.851585 2.500187 1.459842 0.000000 5 C 2.435051 2.827161 2.500190 1.457302 0.000000 6 C 1.447983 2.435050 2.851589 2.453103 1.354914 7 H 4.051859 2.715063 2.146358 3.435906 4.616548 8 H 1.089533 2.137976 3.453682 3.940107 3.396482 9 H 2.136367 1.089892 2.181926 3.474149 3.916949 10 C 3.699058 2.469462 1.374286 2.452496 3.753515 11 C 4.216110 3.753513 2.452493 1.374293 2.469467 12 H 3.437094 3.916947 3.474151 2.181924 1.089891 13 H 2.180462 3.396482 3.940111 3.453679 2.137977 14 H 4.853624 4.616547 3.435907 2.146361 2.715061 15 S 4.720040 3.902800 2.765790 2.765760 3.902761 16 O 4.524382 3.952846 3.246648 3.246626 3.952819 17 O 6.054777 5.127588 3.879543 3.879521 5.127556 18 H 4.942257 4.249748 2.816474 2.177951 3.447365 19 H 4.611161 3.447375 2.177953 2.816476 4.249749 6 7 8 9 10 6 C 0.000000 7 H 4.853626 0.000000 8 H 2.180461 4.779168 0.000000 9 H 3.437095 2.486202 2.494651 0.000000 10 C 4.216111 1.084002 4.600987 2.684309 0.000000 11 C 3.699063 3.887426 5.303990 4.621277 2.826373 12 H 2.136367 5.556024 4.307893 5.006655 4.621280 13 H 1.089533 5.915144 2.463654 4.307894 5.303991 14 H 4.051858 4.931078 5.915140 5.556024 3.887438 15 S 4.720025 2.969048 5.687670 4.401442 2.368011 16 O 4.524372 3.604776 5.358255 4.447476 3.214513 17 O 6.054765 3.575520 7.033876 5.512366 3.102678 18 H 4.611155 3.741626 6.025665 4.960186 2.711727 19 H 4.942262 1.796577 5.561187 3.696799 1.085888 11 12 13 14 15 11 C 0.000000 12 H 2.684318 0.000000 13 H 4.600992 2.494651 0.000000 14 H 1.084006 2.486200 4.779166 0.000000 15 S 2.367912 4.401381 5.687649 2.968948 0.000000 16 O 3.214442 4.447433 5.358241 3.604707 1.423934 17 O 3.102596 5.512313 7.033858 3.575433 1.425717 18 H 1.085892 3.696789 5.561179 1.796583 2.479303 19 H 2.711716 4.960185 6.025669 3.741622 2.479333 16 17 18 19 16 O 0.000000 17 O 2.567566 0.000000 18 H 3.677990 2.737523 0.000000 19 H 3.677998 2.737547 2.184523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053118 0.7011342 0.6546485 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.117010897285 -3.013030784618 0.000000000000 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 -2.103443765021 -4.316223720379 -0.954716098500 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 -4.268319692033 -3.024363472237 -2.063057482972 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 -4.268359376282 -0.265661894953 -2.063131182291 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 -2.103525023245 1.026336303196 -0.954884284126 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 -0.117048691808 -0.276739469544 -0.000088817128 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -6.644903527439 -6.304247737519 -2.276553072287 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.520914897572 -3.972650722433 0.797169630801 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.136937271001 -6.375548994239 -0.954956093719 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -6.424905390501 -4.315607669659 -2.716018333121 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -6.425022553521 1.025463249723 -2.716124157784 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.137079000461 3.085657797604 -0.955252780721 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 1.520850646883 0.682980623756 0.797014673258 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 -6.645052815803 3.014139222379 -2.276802516137 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 -8.929877219374 -1.644920087015 -0.143626745004 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 -8.194790761217 -1.644857726052 2.444867199491 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 -11.414868973845 -1.644982447977 -1.184589944208 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 -7.733380110803 0.418953757647 -4.175990507770 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 -7.733347985458 -3.709196443343 -4.175839329679 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 337.7130569510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173800085E-02 A.U. after 22 cycles NFock= 21 Conv=0.34D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.91D-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=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=8.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.32D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-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 -1.10952 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99733 1 1 C 1S 0.00848 0.29616 -0.04785 0.38778 0.17280 2 1PX -0.00569 -0.09897 0.01417 -0.03798 -0.07633 3 1PY 0.00162 0.04477 -0.00723 0.06444 -0.11991 4 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03666 5 2 C 1S 0.01806 0.32673 -0.04903 0.17465 0.38235 6 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03734 7 1PY 0.00713 0.11650 -0.01665 0.06356 0.00331 8 1PZ -0.00276 -0.00815 0.00171 0.06942 -0.01755 9 3 C 1S 0.06068 0.41303 -0.05961 -0.25024 0.30073 10 1PX -0.02543 0.02945 -0.00347 0.18557 0.00027 11 1PY 0.01004 0.06035 -0.00581 -0.02707 -0.20439 12 1PZ 0.00349 0.03334 0.00416 0.06584 0.01899 13 4 C 1S 0.06068 0.41303 -0.05961 -0.25024 -0.30073 14 1PX -0.02543 0.02945 -0.00347 0.18557 -0.00027 15 1PY -0.01004 -0.06035 0.00581 0.02708 -0.20439 16 1PZ 0.00350 0.03335 0.00416 0.06584 -0.01898 17 5 C 1S 0.01807 0.32673 -0.04903 0.17465 -0.38235 18 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03733 19 1PY -0.00713 -0.11650 0.01665 -0.06355 0.00332 20 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01755 21 6 C 1S 0.00848 0.29616 -0.04785 0.38778 -0.17280 22 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 23 1PY -0.00162 -0.04477 0.00723 -0.06444 -0.11991 24 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 25 7 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 26 8 H 1S 0.00150 0.08381 -0.01418 0.14412 0.06974 27 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17474 28 10 C 1S 0.06750 0.19936 -0.05041 -0.31640 0.30271 29 1PX -0.00850 0.08853 0.00021 -0.05477 0.09978 30 1PY 0.02724 0.06519 -0.01343 -0.07968 -0.00184 31 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03427 32 11 C 1S 0.06751 0.19936 -0.05041 -0.31640 -0.30271 33 1PX -0.00850 0.08853 0.00021 -0.05477 -0.09978 34 1PY -0.02724 -0.06519 0.01343 0.07968 -0.00185 35 1PZ 0.01849 0.02934 0.00668 -0.00869 -0.03427 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17474 37 13 H 1S 0.00150 0.08381 -0.01418 0.14412 -0.06974 38 14 H 1S 0.02309 0.06507 -0.01686 -0.10629 -0.14077 39 15 S 1S 0.63389 -0.02778 -0.00742 -0.02250 0.00000 40 1PX -0.15141 0.12080 0.30236 -0.09625 0.00000 41 1PY 0.00000 0.00000 0.00001 0.00000 -0.04854 42 1PZ 0.14321 0.00139 0.36663 0.07500 0.00001 43 1D 0 0.04153 0.00558 0.07700 0.00422 0.00000 44 1D+1 0.07306 -0.01519 -0.00929 0.01605 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00367 46 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 -0.00448 48 16 O 1S 0.44563 0.02140 0.58785 0.06691 0.00000 49 1PX -0.09695 0.01912 -0.02876 -0.02637 0.00000 50 1PY -0.00001 0.00000 0.00000 0.00000 -0.01148 51 1PZ -0.24612 -0.00877 -0.18223 -0.00624 0.00000 52 17 O 1S 0.42850 -0.15839 -0.57015 0.08782 0.00000 53 1PX 0.22784 -0.04865 -0.17944 0.00867 0.00000 54 1PY 0.00001 0.00000 0.00000 0.00000 -0.01147 55 1PZ 0.12373 -0.03187 -0.04356 0.03046 0.00000 56 18 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 57 19 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.28037 0.29489 -0.10219 -0.24445 -0.03378 2 1PX -0.06407 0.15314 -0.10913 -0.06758 -0.05675 3 1PY -0.18573 0.11617 -0.20262 0.15083 -0.03129 4 1PZ -0.03183 0.07638 -0.05055 -0.03387 -0.02280 5 2 C 1S 0.28200 -0.18682 0.29078 0.12659 0.03960 6 1PX 0.16703 0.14968 0.01808 -0.26165 0.01094 7 1PY 0.01299 -0.01753 -0.19786 -0.01173 0.01228 8 1PZ 0.07694 0.07986 0.01355 -0.13105 0.01560 9 3 C 1S -0.13120 -0.19806 -0.20640 0.21133 -0.02961 10 1PX 0.15858 -0.21370 0.04184 0.13358 0.03351 11 1PY 0.08667 -0.07074 -0.31043 -0.12602 0.04757 12 1PZ 0.05865 -0.08260 0.03365 0.06277 0.05926 13 4 C 1S 0.13119 -0.19807 -0.20640 -0.21135 -0.02950 14 1PX -0.15858 -0.21370 0.04183 -0.13355 0.03359 15 1PY 0.08666 0.07072 0.31043 -0.12606 -0.04751 16 1PZ -0.05865 -0.08260 0.03364 -0.06273 0.05930 17 5 C 1S -0.28201 -0.18681 0.29078 -0.12656 0.03967 18 1PX -0.16702 0.14969 0.01807 0.26165 0.01080 19 1PY 0.01298 0.01754 0.19786 -0.01172 -0.01227 20 1PZ -0.07693 0.07986 0.01353 0.13105 0.01553 21 6 C 1S -0.28036 0.29490 -0.10220 0.24443 -0.03391 22 1PX 0.06408 0.15314 -0.10913 0.06755 -0.05679 23 1PY -0.18573 -0.11616 0.20261 0.15086 0.03121 24 1PZ 0.03185 0.07639 -0.05056 0.03384 -0.02283 25 7 H 1S -0.16442 0.13489 0.18089 -0.15851 -0.06265 26 8 H 1S 0.13797 0.18816 -0.05355 -0.19402 -0.03993 27 9 H 1S 0.11675 -0.07304 0.24978 0.06685 0.00922 28 10 C 1S -0.35979 0.28078 0.16838 -0.24342 -0.08826 29 1PX -0.03077 -0.10641 -0.06144 0.20054 -0.07000 30 1PY 0.00315 -0.01004 -0.17413 0.06883 0.05497 31 1PZ -0.00223 -0.04933 -0.01182 0.08763 0.04779 32 11 C 1S 0.35979 0.28077 0.16837 0.24337 -0.08840 33 1PX 0.03077 -0.10642 -0.06144 -0.20058 -0.06990 34 1PY 0.00315 0.01003 0.17413 0.06880 -0.05502 35 1PZ 0.00223 -0.04934 -0.01183 -0.08761 0.04785 36 12 H 1S -0.11676 -0.07304 0.24978 -0.06684 0.00926 37 13 H 1S -0.13796 0.18816 -0.05355 0.19399 -0.04003 38 14 H 1S 0.16442 0.13489 0.18089 0.15848 -0.06275 39 15 S 1S 0.00001 0.09480 0.00699 0.00014 0.50447 40 1PX 0.00001 0.08008 -0.00409 0.00002 0.06770 41 1PY 0.06998 0.00000 0.00000 0.09162 -0.00002 42 1PZ -0.00001 -0.07204 -0.00409 -0.00002 -0.05752 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 -0.00592 0.00000 0.00000 -0.00686 0.00000 46 1D+2 0.00000 -0.01093 -0.00657 0.00000 -0.00919 47 1D-2 0.00545 0.00000 0.00000 0.00140 0.00000 48 16 O 1S -0.00001 -0.06140 0.00523 -0.00013 -0.49784 49 1PX 0.00000 0.01718 -0.00462 -0.00001 -0.05776 50 1PY 0.01826 0.00000 0.00000 0.03524 -0.00002 51 1PZ 0.00000 -0.02297 0.00206 -0.00007 -0.28196 52 17 O 1S -0.00001 -0.12086 -0.02815 -0.00014 -0.49636 53 1PX 0.00000 0.02792 0.00614 0.00007 0.26852 54 1PY 0.02048 0.00000 0.00000 0.04506 -0.00001 55 1PZ 0.00000 -0.02671 -0.00337 0.00002 0.09320 56 18 H 1S 0.14829 0.19272 0.08304 0.20662 -0.02095 57 19 H 1S -0.14828 0.19272 0.08305 -0.20664 -0.02083 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 1 1 C 1S 0.03379 0.02859 -0.19132 0.01652 -0.00966 2 1PX 0.29621 0.09767 -0.13513 -0.17973 0.05614 3 1PY -0.14649 0.28809 0.08707 0.01954 -0.00557 4 1PZ 0.15056 0.05451 -0.06542 0.03372 0.02083 5 2 C 1S 0.01672 -0.07897 0.18145 -0.00934 -0.01523 6 1PX -0.04764 -0.24749 -0.02733 0.03372 0.01264 7 1PY -0.28503 0.10195 -0.21384 0.04458 -0.11435 8 1PZ -0.00993 -0.10540 -0.01296 0.17773 -0.01119 9 3 C 1S 0.09118 0.03619 -0.20624 -0.06033 -0.03524 10 1PX -0.15951 0.11666 0.15308 -0.21485 -0.01671 11 1PY -0.08589 -0.24197 0.08107 -0.06329 -0.00548 12 1PZ -0.04432 0.09973 0.06035 0.19805 -0.06008 13 4 C 1S 0.09118 0.03619 0.20624 -0.06031 0.03529 14 1PX -0.15952 0.11665 -0.15309 -0.21485 0.01690 15 1PY 0.08588 0.24197 0.08106 0.06329 -0.00556 16 1PZ -0.04433 0.09972 -0.06034 0.19810 0.05996 17 5 C 1S 0.01672 -0.07897 -0.18145 -0.00932 0.01524 18 1PX -0.04765 -0.24749 0.02733 0.03371 -0.01267 19 1PY 0.28503 -0.10196 -0.21384 -0.04463 -0.11431 20 1PZ -0.00995 -0.10539 0.01298 0.17775 0.01106 21 6 C 1S 0.03379 0.02859 0.19132 0.01652 0.00964 22 1PX 0.29620 0.09767 0.13513 -0.17976 -0.05597 23 1PY 0.14650 -0.28808 0.08708 -0.01955 -0.00554 24 1PZ 0.15055 0.05453 0.06542 0.03371 -0.02084 25 7 H 1S -0.09784 0.20746 0.16452 0.00659 0.07719 26 8 H 1S 0.25358 -0.00763 -0.21497 -0.09178 0.03393 27 9 H 1S 0.19060 -0.09616 0.24197 -0.03783 0.07544 28 10 C 1S -0.08111 0.04421 0.01269 0.00107 0.04275 29 1PX 0.23816 0.12634 -0.26930 0.04891 0.05439 30 1PY 0.09847 -0.28292 -0.21980 0.03976 -0.10456 31 1PZ 0.12292 0.14872 -0.07480 0.26594 -0.07991 32 11 C 1S -0.08111 0.04421 -0.01269 0.00104 -0.04276 33 1PX 0.23816 0.12633 0.26931 0.04887 -0.05446 34 1PY -0.09845 0.28294 -0.21978 -0.03983 -0.10453 35 1PZ 0.12292 0.14871 0.07483 0.26603 0.07973 36 12 H 1S 0.19060 -0.09615 -0.24197 -0.03787 -0.07540 37 13 H 1S 0.25358 -0.00763 0.21498 -0.09181 -0.03383 38 14 H 1S -0.09784 0.20746 -0.16452 0.00653 -0.07719 39 15 S 1S 0.02244 0.01769 0.00000 0.06094 -0.00002 40 1PX -0.01030 -0.08504 0.00000 0.34071 -0.00013 41 1PY 0.00000 0.00001 -0.07810 0.00023 0.57672 42 1PZ 0.05238 0.11607 0.00001 -0.06295 -0.00001 43 1D 0 -0.00614 -0.00691 0.00000 0.01577 -0.00001 44 1D+1 -0.00178 -0.00397 0.00000 0.03655 -0.00001 45 1D-1 0.00000 0.00000 0.00011 0.00001 0.03167 46 1D+2 0.00764 0.00208 0.00000 -0.01323 0.00001 47 1D-2 0.00000 0.00000 0.00735 -0.00001 -0.03646 48 16 O 1S -0.07528 -0.11330 -0.00001 -0.08088 0.00005 49 1PX -0.02534 -0.09338 0.00000 0.27962 -0.00009 50 1PY 0.00000 0.00001 -0.05237 0.00020 0.52313 51 1PZ -0.05542 -0.07522 -0.00001 -0.23666 0.00010 52 17 O 1S 0.00107 -0.04714 0.00000 0.25080 -0.00010 53 1PX -0.01098 0.00069 0.00000 -0.22713 0.00009 54 1PY 0.00000 0.00001 -0.06701 0.00019 0.52592 55 1PZ 0.05001 0.11841 0.00000 -0.28906 0.00008 56 18 H 1S -0.18430 -0.16303 -0.11140 -0.14589 -0.00830 57 19 H 1S -0.18431 -0.16304 0.11140 -0.14587 0.00841 16 17 18 19 20 O O O O O Eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 1 1 C 1S 0.02480 0.03354 0.03443 -0.05288 -0.02398 2 1PX -0.15374 -0.24584 -0.18167 -0.08164 -0.02154 3 1PY -0.04246 0.02368 0.07912 0.01503 -0.33748 4 1PZ -0.12618 -0.12672 -0.04860 -0.05501 0.11570 5 2 C 1S -0.02032 0.05665 -0.01016 0.06309 -0.04857 6 1PX 0.20071 0.02371 0.08504 0.07425 0.08905 7 1PY 0.04798 0.44861 0.03088 -0.09144 0.09203 8 1PZ 0.03043 -0.00966 0.08721 -0.00092 0.17902 9 3 C 1S -0.00993 0.04518 -0.03334 0.02226 0.05426 10 1PX -0.14102 0.18396 -0.21306 -0.08032 -0.03422 11 1PY -0.03845 0.01182 -0.16583 0.02756 0.26639 12 1PZ -0.19179 0.05708 -0.03131 -0.10885 0.14942 13 4 C 1S -0.00993 -0.04517 -0.03334 -0.02225 0.05426 14 1PX -0.14102 -0.18393 -0.21309 0.08032 -0.03421 15 1PY 0.03843 0.01178 0.16582 0.02754 -0.26638 16 1PZ -0.19178 -0.05708 -0.03132 0.10888 0.14942 17 5 C 1S -0.02033 -0.05665 -0.01017 -0.06310 -0.04856 18 1PX 0.20071 -0.02373 0.08504 -0.07425 0.08907 19 1PY -0.04799 0.44862 -0.03082 -0.09145 -0.09202 20 1PZ 0.03043 0.00962 0.08722 0.00094 0.17902 21 6 C 1S 0.02481 -0.03355 0.03442 0.05288 -0.02399 22 1PX -0.15373 0.24587 -0.18164 0.08165 -0.02157 23 1PY 0.04245 0.02371 -0.07912 0.01506 0.33749 24 1PZ -0.12618 0.12672 -0.04858 0.05503 0.11566 25 7 H 1S -0.00565 0.03561 -0.06105 -0.31146 0.21916 26 8 H 1S -0.09846 -0.16701 -0.12991 -0.09926 0.12600 27 9 H 1S -0.04900 -0.29413 -0.03144 0.09092 -0.09255 28 10 C 1S 0.05297 0.02350 0.01195 0.03742 0.03081 29 1PX 0.18511 -0.12699 0.20307 -0.07024 -0.06654 30 1PY 0.01373 -0.05516 0.09447 0.42034 -0.23919 31 1PZ -0.05417 -0.10500 0.11683 -0.28126 0.17069 32 11 C 1S 0.05296 -0.02351 0.01195 -0.03742 0.03082 33 1PX 0.18512 0.12696 0.20309 0.07021 -0.06655 34 1PY -0.01370 -0.05513 -0.09448 0.42037 0.23917 35 1PZ -0.05415 0.10499 0.11683 0.28126 0.17064 36 12 H 1S -0.04901 0.29414 -0.03141 -0.09092 -0.09255 37 13 H 1S -0.09845 0.16703 -0.12989 0.09927 0.12597 38 14 H 1S -0.00563 -0.03560 -0.06107 0.31148 0.21913 39 15 S 1S -0.07985 0.00000 -0.00592 0.00000 -0.03610 40 1PX -0.13669 0.00000 -0.19352 -0.00001 -0.12167 41 1PY 0.00005 0.11494 0.00000 0.03317 -0.00001 42 1PZ 0.35750 0.00001 -0.17308 -0.00001 0.03174 43 1D 0 0.01783 0.00000 -0.05810 -0.00001 -0.03503 44 1D+1 -0.07112 0.00000 -0.00340 0.00000 -0.03544 45 1D-1 0.00000 0.01123 0.00000 0.01414 0.00000 46 1D+2 -0.01188 0.00000 0.03435 0.00000 0.00833 47 1D-2 -0.00001 -0.00573 0.00000 -0.00166 0.00000 48 16 O 1S -0.23883 -0.00001 0.22795 0.00001 0.03849 49 1PX -0.35536 -0.00001 0.00628 0.00001 -0.10505 50 1PY 0.00003 0.12180 0.00002 0.05750 -0.00002 51 1PZ -0.23632 -0.00001 0.42049 0.00002 0.15290 52 17 O 1S 0.08203 0.00000 -0.23871 -0.00001 -0.06656 53 1PX -0.32914 -0.00001 0.39117 0.00002 0.04166 54 1PY 0.00004 0.10448 0.00002 0.01940 -0.00001 55 1PZ 0.29999 0.00000 0.13822 0.00000 0.18709 56 18 H 1S -0.04727 -0.10691 -0.12571 -0.26478 -0.10454 57 19 H 1S -0.04726 0.10693 -0.12571 0.26477 -0.10456 21 22 23 24 25 O O O O O Eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824298 Mulliken charges: 1 1 C -0.125513 2 C -0.172169 3 C 0.051207 4 C 0.051197 5 C -0.172167 6 C -0.125513 7 H 0.165886 8 H 0.150227 9 H 0.155486 10 C -0.412642 11 C -0.412643 12 H 0.155485 13 H 0.150227 14 H 0.165886 15 S 1.340453 16 O -0.643922 17 O -0.672890 18 H 0.175704 19 H 0.175702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024714 2 C -0.016683 3 C 0.051207 4 C 0.051197 5 C -0.016682 6 C 0.024713 10 C -0.071055 11 C -0.071054 15 S 1.340453 16 O -0.643922 17 O -0.672890 APT charges: 1 1 C -0.125513 2 C -0.172169 3 C 0.051207 4 C 0.051197 5 C -0.172167 6 C -0.125513 7 H 0.165886 8 H 0.150227 9 H 0.155486 10 C -0.412642 11 C -0.412643 12 H 0.155485 13 H 0.150227 14 H 0.165886 15 S 1.340453 16 O -0.643922 17 O -0.672890 18 H 0.175704 19 H 0.175702 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024714 2 C -0.016683 3 C 0.051207 4 C 0.051197 5 C -0.016682 6 C 0.024713 10 C -0.071055 11 C -0.071054 15 S 1.340453 16 O -0.643922 17 O -0.672890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2221 Y= 0.0000 Z= -1.9530 Tot= 3.7678 N-N= 3.377130569510D+02 E-N=-6.035249718531D+02 KE=-3.434128337537D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179095 -0.911283 2 O -1.109519 -1.101017 3 O -1.091787 -0.871273 4 O -1.031675 -1.024895 5 O -0.997328 -1.002862 6 O -0.910144 -0.910249 7 O -0.858974 -0.859478 8 O -0.782179 -0.777059 9 O -0.736734 -0.735604 10 O -0.731251 -0.607867 11 O -0.640870 -0.624416 12 O -0.619889 -0.575840 13 O -0.601197 -0.606866 14 O -0.554959 -0.472076 15 O -0.552545 -0.403010 16 O -0.541595 -0.426802 17 O -0.537174 -0.519992 18 O -0.532717 -0.426764 19 O -0.521924 -0.533829 20 O -0.512254 -0.481294 21 O -0.481914 -0.442140 22 O -0.466791 -0.448289 23 O -0.443618 -0.438848 24 O -0.435142 -0.269253 25 O -0.431658 -0.268672 26 O -0.415217 -0.381814 27 O -0.398900 -0.404878 28 O -0.329451 -0.291719 29 O -0.329427 -0.352555 30 V -0.054841 -0.293504 31 V -0.015584 -0.176843 32 V 0.016250 -0.263525 33 V 0.027784 -0.230578 34 V 0.046746 -0.097463 35 V 0.082053 -0.238586 36 V 0.102041 -0.037337 37 V 0.130769 -0.214235 38 V 0.134066 -0.206933 39 V 0.148559 -0.229273 40 V 0.159657 -0.195999 41 V 0.169936 -0.217928 42 V 0.175798 -0.197582 43 V 0.183567 -0.207583 44 V 0.196614 -0.235345 45 V 0.197517 -0.222739 46 V 0.201911 -0.240600 47 V 0.204242 -0.244159 48 V 0.208171 -0.268416 49 V 0.213880 -0.230423 50 V 0.215102 -0.230319 51 V 0.215318 -0.232412 52 V 0.220597 -0.224927 53 V 0.289533 -0.077384 54 V 0.292938 -0.123734 55 V 0.301226 -0.085602 56 V 0.302110 -0.106764 57 V 0.337420 -0.036235 Total kinetic energy from orbitals=-3.434128337537D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.073 0.001 83.337 27.276 0.000 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 0.000000490 0.000001049 0.000000221 2 6 -0.000001104 -0.000000817 -0.000001308 3 6 0.000003682 0.000002088 0.000000632 4 6 0.000000251 -0.000001159 -0.000000123 5 6 0.000000386 -0.000000859 -0.000000158 6 6 -0.000000693 -0.000000002 -0.000000214 7 1 0.000000952 -0.000001186 -0.000000175 8 1 0.000000241 -0.000000223 0.000000118 9 1 0.000000011 0.000000375 0.000000025 10 6 -0.000005393 0.000000836 0.000002957 11 6 -0.000000586 0.000001250 -0.000000270 12 1 -0.000000013 0.000000252 -0.000000034 13 1 0.000000183 0.000000095 0.000000013 14 1 0.000000155 -0.000000630 0.000000570 15 16 0.000000194 -0.000002245 -0.000000877 16 8 -0.000000307 0.000000567 0.000000876 17 8 -0.000000196 0.000000363 0.000000146 18 1 0.000000730 0.000000538 -0.000000732 19 1 0.000001016 -0.000000290 -0.000001668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005393 RMS 0.000001204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896765 -0.722767 0.426050 2 6 0 1.843981 -1.412895 -0.080229 3 6 0 0.701730 -0.727151 -0.663480 4 6 0 0.701710 0.727092 -0.663518 5 6 0 1.843938 1.412908 -0.080319 6 6 0 2.896745 0.722843 0.426003 7 1 0 -0.572251 -2.455256 -0.758446 8 1 0 3.762670 -1.232169 0.847639 9 1 0 1.826534 -2.502510 -0.080206 10 6 0 -0.453943 -1.404557 -0.998284 11 6 0 -0.454006 1.404434 -0.998339 12 1 0 1.826459 2.502522 -0.080363 13 1 0 3.762636 1.232298 0.847557 14 1 0 -0.572329 2.455154 -0.758577 15 16 0 -1.758955 0.000019 0.341440 16 8 0 -1.379261 0.000053 1.716046 17 8 0 -3.080197 -0.000013 -0.198811 18 1 0 -1.125790 1.095145 -1.794479 19 1 0 -1.125774 -1.095318 -1.794399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356816 0.000000 3 C 2.450565 1.454360 0.000000 4 C 2.847370 2.494906 1.454243 0.000000 5 C 2.434330 2.825803 2.494909 1.454356 0.000000 6 C 1.445610 2.434329 2.847375 2.450562 1.356818 7 H 4.054457 2.717476 2.149045 3.429188 4.610914 8 H 1.089505 2.138918 3.450779 3.935960 3.396921 9 H 2.137563 1.089755 2.181122 3.469267 3.915457 10 C 3.704161 2.474540 1.380780 2.447760 3.749804 11 C 4.216815 3.749801 2.447757 1.380788 2.474546 12 H 3.435768 3.915456 3.469269 2.181120 1.089754 13 H 2.179377 3.396921 3.935965 3.450776 2.138919 14 H 4.851509 4.610912 3.429189 2.149049 2.717473 15 S 4.712250 3.892978 2.755651 2.755621 3.892939 16 O 4.524484 3.951242 3.243685 3.243663 3.951215 17 O 6.052842 5.124239 3.879126 3.879105 5.124207 18 H 4.941305 4.248347 2.817756 2.180433 3.443632 19 H 4.609773 3.443643 2.180435 2.817759 4.248348 6 7 8 9 10 6 C 0.000000 7 H 4.851512 0.000000 8 H 2.179375 4.781945 0.000000 9 H 3.435768 2.493274 2.494651 0.000000 10 C 4.216815 1.084200 4.606189 2.692387 0.000000 11 C 3.704166 3.868946 5.304684 4.616064 2.808991 12 H 2.137563 5.549160 4.307902 5.005032 4.616067 13 H 1.089505 5.913421 2.464468 4.307903 5.304684 14 H 4.054455 4.910410 5.913418 5.549160 3.868959 15 S 4.712235 2.940474 5.680041 4.392741 2.338964 16 O 4.524474 3.578116 5.358355 4.445949 3.193232 17 O 6.052830 3.554040 7.031223 5.509317 3.083684 18 H 4.609765 3.739668 6.024468 4.959644 2.708101 19 H 4.941311 1.796947 5.558415 3.692529 1.086639 11 12 13 14 15 11 C 0.000000 12 H 2.692396 0.000000 13 H 4.606195 2.494651 0.000000 14 H 1.084204 2.493272 4.781942 0.000000 15 S 2.338864 4.392679 5.680021 2.940376 0.000000 16 O 3.193160 4.445906 5.358341 3.578048 1.426081 17 O 3.083602 5.509264 7.031205 3.553954 1.427429 18 H 1.086643 3.692516 5.558406 1.796952 2.482408 19 H 2.708089 4.959642 6.024473 3.739663 2.482437 16 17 18 19 16 O 0.000000 17 O 2.561222 0.000000 18 H 3.686089 2.750497 0.000000 19 H 3.686098 2.750521 2.190463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207683 0.7029877 0.6561016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0039609117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 5.590199 1.644957 0.805850 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369863987601E-02 A.U. after 17 cycles NFock= 16 Conv=0.23D-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=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.13D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.04D-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=4.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.60D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231735 0.000528651 -0.000002620 2 6 -0.000524514 0.000138746 -0.000494804 3 6 0.001052282 0.000975018 0.000639443 4 6 0.001048873 -0.000974006 0.000638762 5 6 -0.000523021 -0.000140460 -0.000493657 6 6 0.000230576 -0.000527583 -0.000003032 7 1 -0.000220520 0.000201664 0.000294427 8 1 -0.000014741 -0.000004864 -0.000004360 9 1 -0.000018236 0.000017034 -0.000015521 10 6 -0.003562028 0.002006345 0.002778863 11 6 -0.003557341 -0.002004258 0.002775979 12 1 -0.000018260 -0.000016406 -0.000015578 13 1 -0.000014801 0.000004736 -0.000004466 14 1 -0.000221287 -0.000203438 0.000295166 15 16 0.005031329 -0.000002463 -0.005399244 16 8 -0.000316295 0.000000588 -0.001238384 17 8 0.000667140 0.000000423 0.000507568 18 1 0.000364414 0.000212901 -0.000128785 19 1 0.000364695 -0.000212629 -0.000129756 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399244 RMS 0.001408158 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 = 0.000004820 at pt 43 Maximum DWI gradient std dev = 0.054985006 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.24427 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.897380 -0.721148 0.425882 2 6 0 1.842514 -1.412139 -0.081939 3 6 0 0.704701 -0.723830 -0.661228 4 6 0 0.704679 0.723773 -0.661268 5 6 0 1.842471 1.412151 -0.082026 6 6 0 2.897359 0.721224 0.425835 7 1 0 -0.584120 -2.445695 -0.741798 8 1 0 3.762011 -1.232618 0.847468 9 1 0 1.825556 -2.501588 -0.081157 10 6 0 -0.467068 -1.395719 -0.986073 11 6 0 -0.467122 1.395604 -0.986136 12 1 0 1.825481 2.501600 -0.081313 13 1 0 3.761977 1.232746 0.847385 14 1 0 -0.584201 2.445592 -0.741920 15 16 0 -1.751013 0.000014 0.332915 16 8 0 -1.380292 0.000054 1.712295 17 8 0 -3.078197 -0.000012 -0.197207 18 1 0 -1.114954 1.100597 -1.807556 19 1 0 -1.114934 -1.100763 -1.807482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359445 0.000000 3 C 2.447377 1.450504 0.000000 4 C 2.842117 2.488455 1.447603 0.000000 5 C 2.433469 2.824290 2.488456 1.450502 0.000000 6 C 1.442373 2.433469 2.842119 2.447375 1.359446 7 H 4.056893 2.718861 2.152295 3.422428 4.605065 8 H 1.089460 2.140209 3.447053 3.930779 3.397557 9 H 2.139126 1.089581 2.180188 3.463501 3.913776 10 C 3.710549 2.480301 1.389245 2.443509 3.746386 11 C 4.218330 3.746386 2.443509 1.389250 2.480304 12 H 3.433995 3.913776 3.463502 2.180187 1.089581 13 H 2.177819 3.397557 3.930781 3.447050 2.140209 14 H 4.849063 4.605063 3.422429 2.152297 2.718860 15 S 4.704920 3.883260 2.746416 2.746388 3.883225 16 O 4.524762 3.949688 3.241113 3.241091 3.949659 17 O 6.051098 5.120623 3.879374 3.879351 5.120590 18 H 4.940225 4.247142 2.820239 2.183355 3.438151 19 H 4.607676 3.438161 2.183357 2.820235 4.247138 6 7 8 9 10 6 C 0.000000 7 H 4.849067 0.000000 8 H 2.177819 4.783950 0.000000 9 H 3.433995 2.499222 2.494491 0.000000 10 C 4.218330 1.084353 4.612329 2.701470 0.000000 11 C 3.710551 3.850840 5.306149 4.611232 2.791323 12 H 2.139126 5.542396 4.307803 5.003188 4.611233 13 H 1.089460 5.911429 2.465364 4.307803 5.306149 14 H 4.056891 4.891288 5.911425 5.542394 3.850845 15 S 4.704906 2.915157 5.672528 4.384212 2.310047 16 O 4.524750 3.555018 5.358235 4.444339 3.172279 17 O 6.051085 3.535303 7.028449 5.506191 3.064034 18 H 4.607670 3.740831 6.023108 4.960120 2.706693 19 H 4.940227 1.796187 5.554344 3.686324 1.086942 11 12 13 14 15 11 C 0.000000 12 H 2.701474 0.000000 13 H 4.612331 2.494491 0.000000 14 H 1.084354 2.499221 4.783947 0.000000 15 S 2.309966 4.384156 5.672510 2.915060 0.000000 16 O 3.172218 4.444293 5.358221 3.554938 1.428328 17 O 3.063962 5.506138 7.028431 3.535210 1.429142 18 H 1.086944 3.686310 5.554335 1.796188 2.489473 19 H 2.706680 4.960113 6.023109 3.740820 2.489499 16 17 18 19 16 O 0.000000 17 O 2.555206 0.000000 18 H 3.697425 2.767470 0.000000 19 H 3.697437 2.767496 2.201360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360366 0.7046936 0.6575126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2781722803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= -0.000056 0.000000 0.000047 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263251178126E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-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=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.41D-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 0.000485384 0.001131441 -0.000036391 2 6 -0.001058579 0.000386131 -0.001121996 3 6 0.002111754 0.001979268 0.001450257 4 6 0.002111819 -0.001978761 0.001450156 5 6 -0.001058479 -0.000386165 -0.001121755 6 6 0.000485499 -0.001131451 -0.000036213 7 1 -0.000537327 0.000454203 0.000726934 8 1 -0.000036044 -0.000017622 -0.000004036 9 1 -0.000045993 0.000042772 -0.000039282 10 6 -0.008010991 0.004970693 0.006711320 11 6 -0.008009873 -0.004969441 0.006710923 12 1 -0.000045984 -0.000042767 -0.000039241 13 1 -0.000036048 0.000017612 -0.000004017 14 1 -0.000537181 -0.000454125 0.000726870 15 16 0.011931022 -0.000002529 -0.012784350 16 8 -0.000750894 0.000000378 -0.002871164 17 8 0.001571986 0.000000290 0.001178499 18 1 0.000714901 0.000393339 -0.000448299 19 1 0.000715026 -0.000393267 -0.000448215 ------------------------------------------------------------------- Cartesian Forces: Max 0.012784350 RMS 0.003295705 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 = 0.000005573 at pt 69 Maximum DWI gradient std dev = 0.025387606 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48850 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.898141 -0.719269 0.425776 2 6 0 1.840868 -1.411406 -0.083843 3 6 0 0.708106 -0.720469 -0.658734 4 6 0 0.708084 0.720413 -0.658774 5 6 0 1.840826 1.411419 -0.083930 6 6 0 2.898120 0.719345 0.425729 7 1 0 -0.595013 -2.436663 -0.726709 8 1 0 3.761255 -1.233083 0.847474 9 1 0 1.824610 -2.500678 -0.081939 10 6 0 -0.480611 -1.386954 -0.974108 11 6 0 -0.480664 1.386841 -0.974171 12 1 0 1.824535 2.500690 -0.082094 13 1 0 3.761221 1.233211 0.847392 14 1 0 -0.595091 2.436562 -0.726832 15 16 0 -1.743248 0.000013 0.324591 16 8 0 -1.381250 0.000055 1.708615 17 8 0 -3.076156 -0.000012 -0.195698 18 1 0 -1.102868 1.107383 -1.820829 19 1 0 -1.102847 -1.107546 -1.820754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362567 0.000000 3 C 2.443853 1.446045 0.000000 4 C 2.836420 2.481612 1.440882 0.000000 5 C 2.432601 2.822826 2.481613 1.446043 0.000000 6 C 1.438614 2.432601 2.836422 2.443851 1.362568 7 H 4.059530 2.719916 2.155936 3.416109 4.599370 8 H 1.089404 2.141736 3.442841 3.925147 3.398375 9 H 2.140948 1.089395 2.179086 3.457570 3.912131 10 C 3.717720 2.486451 1.398825 2.439965 3.743311 11 C 4.220411 3.743312 2.439965 1.398830 2.486453 12 H 3.432011 3.912131 3.457571 2.179085 1.089395 13 H 2.175971 3.398376 3.925149 3.442839 2.141737 14 H 4.846694 4.599369 3.416110 2.155938 2.719914 15 S 4.697882 3.873605 2.737729 2.737702 3.873570 16 O 4.525073 3.948060 3.238658 3.238636 3.948030 17 O 6.049444 5.116803 3.879961 3.879938 5.116770 18 H 4.938821 4.245821 2.823319 2.186244 3.431412 19 H 4.604950 3.431422 2.186246 2.823315 4.245817 6 7 8 9 10 6 C 0.000000 7 H 4.846698 0.000000 8 H 2.175971 4.785783 0.000000 9 H 3.432011 2.504875 2.494233 0.000000 10 C 4.220411 1.084519 4.619012 2.711160 0.000000 11 C 3.717722 3.833209 5.308133 4.606861 2.773795 12 H 2.140948 5.535991 4.307673 5.001368 4.606861 13 H 1.089404 5.909530 2.466295 4.307673 5.308133 14 H 4.059527 4.873225 5.909525 5.535989 3.833214 15 S 4.697869 2.891550 5.665111 4.375881 2.281348 16 O 4.525062 3.533633 5.357943 4.442667 3.151499 17 O 6.049431 3.517856 7.025586 5.503069 3.044073 18 H 4.604943 3.743697 6.021404 4.961044 2.706631 19 H 4.938822 1.794821 5.549297 3.678899 1.087224 11 12 13 14 15 11 C 0.000000 12 H 2.711163 0.000000 13 H 4.619013 2.494233 0.000000 14 H 1.084521 2.504873 4.785780 0.000000 15 S 2.281270 4.375827 5.665093 2.891458 0.000000 16 O 3.151439 4.442621 5.357928 3.533555 1.430581 17 O 3.044003 5.503016 7.025567 3.517766 1.430854 18 H 1.087227 3.678885 5.549288 1.794822 2.497836 19 H 2.706618 4.961036 6.021405 3.743687 2.497861 16 17 18 19 16 O 0.000000 17 O 2.549335 0.000000 18 H 3.709534 2.785900 0.000000 19 H 3.709546 2.785927 2.214929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511578 0.7063270 0.6588776 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5425120233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= -0.000010 0.000000 0.000015 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.603801367276E-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=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000843958 0.001957085 -0.000063688 2 6 -0.001730102 0.000672012 -0.001966666 3 6 0.003437576 0.003031340 0.002541454 4 6 0.003437775 -0.003030727 0.002541460 5 6 -0.001729944 -0.000672061 -0.001966462 6 6 0.000844056 -0.001957092 -0.000063452 7 1 -0.000860400 0.000736348 0.001166491 8 1 -0.000066596 -0.000036167 0.000006956 9 1 -0.000077777 0.000073270 -0.000057566 10 6 -0.013408065 0.008536836 0.011354902 11 6 -0.013407205 -0.008535512 0.011354917 12 1 -0.000077761 -0.000073265 -0.000057518 13 1 -0.000066597 0.000036155 0.000006981 14 1 -0.000860178 -0.000736154 0.001166362 15 16 0.019869789 -0.000002727 -0.021316097 16 8 -0.001181173 0.000000293 -0.004808700 17 8 0.002722810 0.000000269 0.001879532 18 1 0.001154901 0.000665337 -0.000859422 19 1 0.001154935 -0.000665239 -0.000859484 ------------------------------------------------------------------- Cartesian Forces: Max 0.021316097 RMS 0.005519949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003314 at pt 70 Maximum DWI gradient std dev = 0.010974980 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.73277 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.899008 -0.717228 0.425696 2 6 0 1.839122 -1.410709 -0.085898 3 6 0 0.711641 -0.717363 -0.656040 4 6 0 0.711620 0.717307 -0.656080 5 6 0 1.839080 1.410722 -0.085985 6 6 0 2.898988 0.717304 0.425650 7 1 0 -0.605345 -2.427916 -0.712602 8 1 0 3.760416 -1.233581 0.847629 9 1 0 1.823707 -2.499803 -0.082586 10 6 0 -0.494372 -1.378150 -0.962246 11 6 0 -0.494424 1.378038 -0.962309 12 1 0 1.823632 2.499816 -0.082741 13 1 0 3.760383 1.233709 0.847547 14 1 0 -0.605421 2.427817 -0.712726 15 16 0 -1.735593 0.000012 0.316369 16 8 0 -1.382123 0.000055 1.704889 17 8 0 -3.074018 -0.000012 -0.194289 18 1 0 -1.090056 1.115109 -1.833550 19 1 0 -1.090036 -1.115272 -1.833477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366017 0.000000 3 C 2.440231 1.441182 0.000000 4 C 2.830688 2.474838 1.434670 0.000000 5 C 2.431756 2.821432 2.474839 1.441180 0.000000 6 C 1.434533 2.431756 2.830690 2.440229 1.366017 7 H 4.062347 2.720825 2.159547 3.410281 4.593801 8 H 1.089345 2.143413 3.438391 3.919472 3.399339 9 H 2.142941 1.089208 2.177759 3.451873 3.910557 10 C 3.725349 2.492838 1.408853 2.437025 3.740406 11 C 4.222804 3.740407 2.437026 1.408859 2.492840 12 H 3.429914 3.910557 3.451874 2.177757 1.089208 13 H 2.173955 3.399339 3.919474 3.438389 2.143413 14 H 4.844413 4.593800 3.410282 2.159549 2.720822 15 S 4.691046 3.864006 2.729315 2.729289 3.863972 16 O 4.525363 3.946340 3.236128 3.236106 3.946310 17 O 6.047794 5.112804 3.880595 3.880573 5.112771 18 H 4.937032 4.244306 2.826764 2.188771 3.423625 19 H 4.601605 3.423636 2.188773 2.826760 4.244302 6 7 8 9 10 6 C 0.000000 7 H 4.844417 0.000000 8 H 2.173954 4.787550 0.000000 9 H 3.429915 2.510454 2.493886 0.000000 10 C 4.222804 1.084733 4.625988 2.721285 0.000000 11 C 3.725351 3.815749 5.310376 4.602748 2.756187 12 H 2.142941 5.529846 4.307548 4.999619 4.602748 13 H 1.089344 5.907718 2.467289 4.307548 5.310375 14 H 4.062344 4.855733 5.907714 5.529845 3.815754 15 S 4.691033 2.868985 5.657747 4.367706 2.252735 16 O 4.525351 3.513216 5.357468 4.440912 3.130681 17 O 6.047781 3.501101 7.022590 5.499922 3.023838 18 H 4.601598 3.747599 6.019315 4.962205 2.707462 19 H 4.937033 1.792852 5.543394 3.670482 1.087641 11 12 13 14 15 11 C 0.000000 12 H 2.721288 0.000000 13 H 4.625990 2.493885 0.000000 14 H 1.084735 2.510451 4.787545 0.000000 15 S 2.252659 4.367653 5.657730 2.868896 0.000000 16 O 3.130622 4.440866 5.357453 3.513141 1.432805 17 O 3.023769 5.499869 7.022572 3.501014 1.432534 18 H 1.087645 3.670467 5.543384 1.792853 2.506455 19 H 2.707449 4.962197 6.019315 3.747588 2.506480 16 17 18 19 16 O 0.000000 17 O 2.543499 0.000000 18 H 3.721452 2.804778 0.000000 19 H 3.721466 2.804805 2.230381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662791 0.7079317 0.6602132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8042746956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247335952508E-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=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.95D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.43D-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 0.001251065 0.002833170 -0.000105180 2 6 -0.002410159 0.000908859 -0.002888597 3 6 0.004657342 0.003724862 0.003775495 4 6 0.004657514 -0.003724114 0.003775578 5 6 -0.002409959 -0.000908947 -0.002888398 6 6 0.001251189 -0.002833162 -0.000104894 7 1 -0.001176252 0.001012817 0.001579776 8 1 -0.000101086 -0.000058381 0.000024763 9 1 -0.000104485 0.000098950 -0.000068665 10 6 -0.018868293 0.012203960 0.016065845 11 6 -0.018867323 -0.012202356 0.016066190 12 1 -0.000104465 -0.000098946 -0.000068614 13 1 -0.000101086 0.000058369 0.000024792 14 1 -0.001175972 -0.001012572 0.001579607 15 16 0.027755541 -0.000003067 -0.029901988 16 8 -0.001503517 0.000000209 -0.006941388 17 8 0.004045535 0.000000252 0.002483637 18 1 0.001602173 0.000977564 -0.001203917 19 1 0.001602238 -0.000977467 -0.001204042 ------------------------------------------------------------------- Cartesian Forces: Max 0.029901988 RMS 0.007759730 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 = 0.000002991 at pt 13 Maximum DWI gradient std dev = 0.007485407 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97705 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.899938 -0.715131 0.425604 2 6 0 1.837365 -1.410066 -0.088049 3 6 0 0.715020 -0.714729 -0.653185 4 6 0 0.714999 0.714674 -0.653224 5 6 0 1.837323 1.410079 -0.088135 6 6 0 2.899918 0.715207 0.425558 7 1 0 -0.615534 -2.419234 -0.698923 8 1 0 3.759517 -1.234122 0.847889 9 1 0 1.822864 -2.498990 -0.083135 10 6 0 -0.508167 -1.369206 -0.950347 11 6 0 -0.508219 1.369095 -0.950410 12 1 0 1.822790 2.499003 -0.083290 13 1 0 3.759483 1.234250 0.847807 14 1 0 -0.615608 2.419138 -0.699049 15 16 0 -1.727979 0.000011 0.308145 16 8 0 -1.382900 0.000055 1.701004 17 8 0 -3.071731 -0.000012 -0.192971 18 1 0 -1.077017 1.123423 -1.845091 19 1 0 -1.076996 -1.123585 -1.845019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369611 0.000000 3 C 2.436729 1.436151 0.000000 4 C 2.825273 2.468532 1.429403 0.000000 5 C 2.430966 2.820145 2.468532 1.436149 0.000000 6 C 1.430338 2.430966 2.825275 2.436728 1.369612 7 H 4.065351 2.721820 2.162823 3.404965 4.588377 8 H 1.089290 2.145135 3.433941 3.914107 3.400407 9 H 2.145008 1.089032 2.176204 3.446738 3.909099 10 C 3.733127 2.499350 1.418744 2.434538 3.737534 11 C 4.225274 3.737535 2.434539 1.418749 2.499352 12 H 3.427809 3.909099 3.446739 2.176202 1.089032 13 H 2.171902 3.400407 3.914109 3.433939 2.145135 14 H 4.842267 4.588377 3.404967 2.162825 2.721816 15 S 4.684318 3.854473 2.720892 2.720866 3.854440 16 O 4.525575 3.944522 3.233325 3.233303 3.944492 17 O 6.046061 5.108668 3.880993 3.880971 5.108635 18 H 4.934826 4.242569 2.830343 2.190649 3.415032 19 H 4.597670 3.415043 2.190652 2.830339 4.242564 6 7 8 9 10 6 C 0.000000 7 H 4.842270 0.000000 8 H 2.171902 4.789383 0.000000 9 H 3.427809 2.516216 2.493456 0.000000 10 C 4.225274 1.085035 4.633037 2.731699 0.000000 11 C 3.733129 3.798184 5.312644 4.598717 2.738301 12 H 2.145008 5.523901 4.307462 4.997993 4.598716 13 H 1.089290 5.906022 2.468372 4.307462 5.312644 14 H 4.065347 4.838372 5.906017 5.523901 3.798189 15 S 4.684305 2.846834 5.650400 4.359655 2.224072 16 O 4.525564 3.493059 5.356813 4.439065 3.109613 17 O 6.046049 3.484469 7.019428 5.496728 3.003360 18 H 4.597662 3.751944 6.016828 4.963434 2.708755 19 H 4.934827 1.790304 5.536771 3.661306 1.088271 11 12 13 14 15 11 C 0.000000 12 H 2.731701 0.000000 13 H 4.633039 2.493456 0.000000 14 H 1.085036 2.516212 4.789378 0.000000 15 S 2.223998 4.359603 5.650382 2.846750 0.000000 16 O 3.109555 4.439019 5.356798 3.492986 1.434969 17 O 3.003292 5.496675 7.019409 3.484385 1.434150 18 H 1.088274 3.661290 5.536761 1.790304 2.514405 19 H 2.708743 4.963426 6.016829 3.751934 2.514431 16 17 18 19 16 O 0.000000 17 O 2.537576 0.000000 18 H 3.732333 2.823206 0.000000 19 H 3.732348 2.823234 2.247008 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815568 0.7095503 0.6615359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0702568312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.652491820352E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.86D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.64D-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 0.001614542 0.003531382 -0.000191569 2 6 -0.002925271 0.001034170 -0.003705074 3 6 0.005339106 0.003810063 0.004956672 4 6 0.005339216 -0.003809212 0.004956801 5 6 -0.002925035 -0.001034292 -0.003704865 6 6 0.001614690 -0.003531358 -0.000191245 7 1 -0.001471502 0.001260412 0.001948053 8 1 -0.000132680 -0.000081193 0.000043249 9 1 -0.000119198 0.000112770 -0.000074273 10 6 -0.023439703 0.015516291 0.020264862 11 6 -0.023438466 -0.015514288 0.020265365 12 1 -0.000119174 -0.000112763 -0.000074220 13 1 -0.000132684 0.000081180 0.000043278 14 1 -0.001471168 -0.001260113 0.001947858 15 16 0.034593012 -0.000003455 -0.037543515 16 8 -0.001652242 0.000000106 -0.009117858 17 8 0.005422692 0.000000215 0.002906627 18 1 0.001951874 0.001256171 -0.001364985 19 1 0.001951992 -0.001256088 -0.001365161 ------------------------------------------------------------------- Cartesian Forces: Max 0.037543515 RMS 0.009709209 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 = 0.000005117 at pt 27 Maximum DWI gradient std dev = 0.005916498 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.22134 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.900894 -0.713067 0.425466 2 6 0 1.835669 -1.409496 -0.090244 3 6 0 0.718038 -0.712654 -0.650192 4 6 0 0.718016 0.712600 -0.650231 5 6 0 1.835626 1.409508 -0.090330 6 6 0 2.900874 0.713143 0.425421 7 1 0 -0.625879 -2.410470 -0.685264 8 1 0 3.758580 -1.234712 0.848215 9 1 0 1.822106 -2.498264 -0.083623 10 6 0 -0.521858 -1.360073 -0.938319 11 6 0 -0.521909 1.359964 -0.938382 12 1 0 1.822032 2.498277 -0.083777 13 1 0 3.758546 1.234840 0.848133 14 1 0 -0.625950 2.410376 -0.685391 15 16 0 -1.720360 0.000010 0.299844 16 8 0 -1.383572 0.000055 1.696872 17 8 0 -3.069259 -0.000011 -0.191736 18 1 0 -1.064203 1.132019 -1.854987 19 1 0 -1.064182 -1.132181 -1.854916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373199 0.000000 3 C 2.433496 1.431163 0.000000 4 C 2.820391 2.462929 1.425254 0.000000 5 C 2.430261 2.819004 2.462930 1.431162 0.000000 6 C 1.426211 2.430261 2.820393 2.433494 1.373199 7 H 4.068541 2.723089 2.165622 3.400124 4.583142 8 H 1.089245 2.146821 3.429674 3.909269 3.401546 9 H 2.147064 1.088873 2.174481 3.442340 3.907802 10 C 3.740824 2.505915 1.428114 2.432336 3.734622 11 C 4.227661 3.734624 2.432338 1.428120 2.505917 12 H 3.425785 3.907802 3.442341 2.174480 1.088873 13 H 2.169920 3.401546 3.909271 3.429672 2.146821 14 H 4.840302 4.583142 3.400126 2.165624 2.723085 15 S 4.677632 3.845025 2.712239 2.712214 3.844991 16 O 4.525667 3.942604 3.230082 3.230060 3.942574 17 O 6.044180 5.104435 3.880935 3.880913 5.104403 18 H 4.932221 4.240622 2.833855 2.191724 3.405881 19 H 4.593215 3.405892 2.191727 2.833851 4.240617 6 7 8 9 10 6 C 0.000000 7 H 4.840306 0.000000 8 H 2.169920 4.791392 0.000000 9 H 3.425785 2.522362 2.492953 0.000000 10 C 4.227660 1.085445 4.639997 2.742290 0.000000 11 C 3.740826 3.780350 5.314777 4.594664 2.720037 12 H 2.147064 5.518138 4.307439 4.996541 4.594663 13 H 1.089245 5.904470 2.469551 4.307439 5.314776 14 H 4.068536 4.820845 5.904465 5.518138 3.780356 15 S 4.677620 2.824666 5.643051 4.351722 2.195286 16 O 4.525656 3.472650 5.355987 4.437131 3.088160 17 O 6.044167 3.467562 7.016079 5.493487 2.982684 18 H 4.593207 3.756276 6.013979 4.964622 2.710156 19 H 4.932223 1.787237 5.529598 3.651618 1.089127 11 12 13 14 15 11 C 0.000000 12 H 2.742292 0.000000 13 H 4.639998 2.492953 0.000000 14 H 1.085446 2.522356 4.791387 0.000000 15 S 2.195213 4.351671 5.643034 2.824585 0.000000 16 O 3.088102 4.437084 5.355972 3.472580 1.437050 17 O 2.982617 5.493435 7.016060 3.467480 1.435681 18 H 1.089131 3.651602 5.529587 1.787236 2.520968 19 H 2.710144 4.964614 6.013980 3.756267 2.520995 16 17 18 19 16 O 0.000000 17 O 2.531478 0.000000 18 H 3.741529 2.840448 0.000000 19 H 3.741546 2.840477 2.264201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971099 0.7112131 0.6628573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3453639891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113647180419E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001876015 0.003933098 -0.000337576 2 6 -0.003193983 0.001029843 -0.004307643 3 6 0.005336565 0.003363009 0.005969369 4 6 0.005336620 -0.003362087 0.005969514 5 6 -0.003193723 -0.001029988 -0.004307419 6 6 0.001876183 -0.003933061 -0.000337230 7 1 -0.001734003 0.001466081 0.002263514 8 1 -0.000156637 -0.000101757 0.000057248 9 1 -0.000120044 0.000113028 -0.000077654 10 6 -0.026667810 0.018202560 0.023655493 11 6 -0.026666202 -0.018200075 0.023655987 12 1 -0.000120016 -0.000113014 -0.000077599 13 1 -0.000156645 0.000101742 0.000057275 14 1 -0.001733625 -0.001465734 0.002263306 15 16 0.039892473 -0.000003845 -0.043725826 16 8 -0.001615011 -0.000000017 -0.011206749 17 8 0.006745166 0.000000153 0.003124408 18 1 0.002147251 0.001457431 -0.001319106 19 1 0.002147426 -0.001457367 -0.001319311 ------------------------------------------------------------------- Cartesian Forces: Max 0.043725826 RMS 0.011221194 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 = 0.004696994 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46562 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.901849 -0.711100 0.425258 2 6 0 1.834077 -1.409016 -0.092445 3 6 0 0.720577 -0.711123 -0.647070 4 6 0 0.720556 0.711068 -0.647109 5 6 0 1.834035 1.409029 -0.092531 6 6 0 2.901829 0.711176 0.425213 7 1 0 -0.636543 -2.401555 -0.671369 8 1 0 3.757628 -1.235345 0.848566 9 1 0 1.821452 -2.497645 -0.084081 10 6 0 -0.535349 -1.350757 -0.926118 11 6 0 -0.535399 1.350648 -0.926180 12 1 0 1.821379 2.497657 -0.084234 13 1 0 3.757594 1.235473 0.848484 14 1 0 -0.636611 2.401464 -0.671498 15 16 0 -1.712719 0.000010 0.291427 16 8 0 -1.384130 0.000055 1.692438 17 8 0 -3.066584 -0.000011 -0.190588 18 1 0 -1.051986 1.140674 -1.862960 19 1 0 -1.051963 -1.140836 -1.862890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376677 0.000000 3 C 2.430604 1.426375 0.000000 4 C 2.816127 2.458117 1.422191 0.000000 5 C 2.429666 2.818045 2.458118 1.426373 0.000000 6 C 1.422276 2.429666 2.816129 2.430602 1.376678 7 H 4.071910 2.724748 2.167932 3.395693 4.578139 8 H 1.089210 2.148420 3.425698 3.905044 3.402732 9 H 2.149053 1.088734 2.172681 3.438722 3.906703 10 C 3.748294 2.512486 1.436785 2.430281 3.731657 11 C 4.229878 3.731659 2.430284 1.436790 2.512488 12 H 3.423905 3.906703 3.438723 2.172680 1.088734 13 H 2.168079 3.402732 3.905046 3.425697 2.148420 14 H 4.838556 4.578139 3.395696 2.167933 2.724743 15 S 4.670956 3.835685 2.703223 2.703199 3.835652 16 O 4.525605 3.940577 3.226277 3.226255 3.940547 17 O 6.042111 5.100138 3.880289 3.880267 5.100105 18 H 4.929282 4.238515 2.837168 2.191977 3.396403 19 H 4.588347 3.396414 2.191980 2.837164 4.238510 6 7 8 9 10 6 C 0.000000 7 H 4.838560 0.000000 8 H 2.168078 4.793640 0.000000 9 H 3.423905 2.529008 2.492389 0.000000 10 C 4.229877 1.085963 4.646770 2.752979 0.000000 11 C 3.748296 3.762206 5.316687 4.590560 2.701405 12 H 2.149053 5.512567 4.307492 4.995302 4.590558 13 H 1.089210 5.903081 2.470819 4.307492 5.316687 14 H 4.071905 4.803019 5.903076 5.512567 3.762212 15 S 4.670944 2.802257 5.635708 4.343921 2.166376 16 O 4.525594 3.451696 5.354998 4.435119 3.066261 17 O 6.042098 3.450169 7.012542 5.490210 2.961869 18 H 4.588340 3.760302 6.010842 4.965725 2.711423 19 H 4.929284 1.783735 5.522055 3.641650 1.090183 11 12 13 14 15 11 C 0.000000 12 H 2.752980 0.000000 13 H 4.646771 2.492389 0.000000 14 H 1.085965 2.529001 4.793633 0.000000 15 S 2.166305 4.343871 5.635691 2.802180 0.000000 16 O 3.066204 4.435072 5.354983 3.451628 1.439028 17 O 2.961803 5.490158 7.012524 3.450090 1.437111 18 H 1.090187 3.641633 5.522045 1.783734 2.525681 19 H 2.711413 4.965717 6.010843 3.760295 2.525709 16 17 18 19 16 O 0.000000 17 O 2.525161 0.000000 18 H 3.748624 2.855975 0.000000 19 H 3.748643 2.856006 2.281510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130067 0.7129378 0.6641832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6323979943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167741470556E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002022715 0.004040492 -0.000540290 2 6 -0.003234236 0.000912771 -0.004676468 3 6 0.004758354 0.002624163 0.006792146 4 6 0.004758364 -0.002623192 0.006792266 5 6 -0.003233953 -0.000912912 -0.004676224 6 6 0.002022885 -0.004040457 -0.000539939 7 1 -0.001953902 0.001623013 0.002524887 8 1 -0.000171447 -0.000118052 0.000063794 9 1 -0.000109101 0.000101913 -0.000081774 10 6 -0.028556531 0.020159823 0.026183719 11 6 -0.028554498 -0.020156827 0.026184077 12 1 -0.000109071 -0.000101900 -0.000081721 13 1 -0.000171451 0.000118038 0.000063819 14 1 -0.001953485 -0.001622619 0.002524660 15 16 0.043591087 -0.000004244 -0.048343180 16 8 -0.001409852 -0.000000148 -0.013117372 17 8 0.007935856 0.000000077 0.003146060 18 1 0.002184027 0.001573554 -0.001109124 19 1 0.002184240 -0.001573493 -0.001109337 ------------------------------------------------------------------- Cartesian Forces: Max 0.048343180 RMS 0.012283732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004986 at pt 29 Maximum DWI gradient std dev = 0.003790722 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70991 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.902786 -0.709267 0.424960 2 6 0 1.832611 -1.408640 -0.094625 3 6 0 0.722588 -0.710066 -0.643812 4 6 0 0.722567 0.710012 -0.643851 5 6 0 1.832569 1.408652 -0.094711 6 6 0 2.902767 0.709343 0.424915 7 1 0 -0.647593 -2.392480 -0.657083 8 1 0 3.756680 -1.236013 0.848908 9 1 0 1.820919 -2.497145 -0.084540 10 6 0 -0.548575 -1.341298 -0.913727 11 6 0 -0.548624 1.341191 -0.913789 12 1 0 1.820845 2.497158 -0.084693 13 1 0 3.756646 1.236141 0.848826 14 1 0 -0.647660 2.392391 -0.657212 15 16 0 -1.705058 0.000009 0.282881 16 8 0 -1.384557 0.000055 1.687669 17 8 0 -3.063699 -0.000011 -0.189536 18 1 0 -1.040656 1.149239 -1.868889 19 1 0 -1.040632 -1.149400 -1.868821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379988 0.000000 3 C 2.428073 1.421887 0.000000 4 C 2.812484 2.454085 1.420078 0.000000 5 C 2.429198 2.817292 2.454086 1.421886 0.000000 6 C 1.418610 2.429198 2.812486 2.428072 1.379988 7 H 4.075441 2.726851 2.169813 3.391603 4.573410 8 H 1.089187 2.149906 3.422068 3.901434 3.403950 9 H 2.150938 1.088615 2.170891 3.435850 3.905828 10 C 3.755455 2.519030 1.444701 2.428272 3.728654 11 C 4.231886 3.728657 2.428276 1.444707 2.519032 12 H 3.422207 3.905828 3.435850 2.170890 1.088615 13 H 2.166414 3.403950 3.901436 3.422066 2.149906 14 H 4.837049 4.573410 3.391607 2.169815 2.726845 15 S 4.664278 3.826474 2.693776 2.693751 3.826442 16 O 4.525360 3.938422 3.221822 3.221800 3.938392 17 O 6.039834 5.095792 3.878983 3.878962 5.095760 18 H 4.926106 4.236321 2.840221 2.191481 3.386802 19 H 4.583197 3.386813 2.191484 2.840217 4.236317 6 7 8 9 10 6 C 0.000000 7 H 4.837053 0.000000 8 H 2.166414 4.796149 0.000000 9 H 3.422207 2.536200 2.491776 0.000000 10 C 4.231885 1.086580 4.653299 2.763700 0.000000 11 C 3.755457 3.743794 5.318339 4.586416 2.682489 12 H 2.150938 5.507212 4.307625 4.994303 4.586414 13 H 1.089187 5.901862 2.472154 4.307625 5.318338 14 H 4.075436 4.784871 5.901858 5.507213 3.743801 15 S 4.664266 2.779526 5.628385 4.336276 2.137388 16 O 4.525349 3.430044 5.353850 4.433036 3.043905 17 O 6.039822 3.432211 7.008826 5.486911 2.940978 18 H 4.583189 3.763874 6.007519 4.966752 2.712425 19 H 4.926108 1.779899 5.514323 3.631604 1.091398 11 12 13 14 15 11 C 0.000000 12 H 2.763701 0.000000 13 H 4.653300 2.491776 0.000000 14 H 1.086582 2.536192 4.796142 0.000000 15 S 2.137318 4.336226 5.628368 2.779453 0.000000 16 O 3.043849 4.432990 5.353834 3.429979 1.440885 17 O 2.940913 5.486859 7.008807 3.432136 1.438431 18 H 1.091401 3.631588 5.514312 1.779897 2.528294 19 H 2.712416 4.966744 6.007519 3.763868 2.528324 16 17 18 19 16 O 0.000000 17 O 2.518614 0.000000 18 H 3.753398 2.869444 0.000000 19 H 3.753418 2.869476 2.298638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292787 0.7147337 0.6655154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9326930739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225505940344E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002066249 0.003914620 -0.000788726 2 6 -0.003108819 0.000715426 -0.004839630 3 6 0.003804913 0.001818936 0.007450372 4 6 0.003804924 -0.001817925 0.007450457 5 6 -0.003108520 -0.000715548 -0.004839377 6 6 0.002066414 -0.003914600 -0.000788384 7 1 -0.002123984 0.001728888 0.002733594 8 1 -0.000177257 -0.000129076 0.000061789 9 1 -0.000090122 0.000082994 -0.000088664 10 6 -0.029309859 0.021376704 0.027906960 11 6 -0.029307381 -0.021373179 0.027907062 12 1 -0.000090089 -0.000082983 -0.000088612 13 1 -0.000177257 0.000129063 0.000061815 14 1 -0.002123537 -0.001728455 0.002733353 15 16 0.045816542 -0.000004641 -0.051474802 16 8 -0.001063119 -0.000000280 -0.014790674 17 8 0.008946096 -0.000000010 0.002989161 18 1 0.002087286 0.001617193 -0.000797748 19 1 0.002087521 -0.001617128 -0.000797946 ------------------------------------------------------------------- Cartesian Forces: Max 0.051474802 RMS 0.012941542 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 = 0.000004353 at pt 67 Maximum DWI gradient std dev = 0.003169749 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.95419 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.903693 -0.707590 0.424554 2 6 0 1.831275 -1.408374 -0.096768 3 6 0 0.724056 -0.709398 -0.640402 4 6 0 0.724035 0.709345 -0.640441 5 6 0 1.831234 1.408386 -0.096854 6 6 0 2.903673 0.707666 0.424508 7 1 0 -0.659038 -2.383269 -0.642299 8 1 0 3.755754 -1.236703 0.849206 9 1 0 1.820512 -2.496771 -0.085032 10 6 0 -0.561495 -1.331760 -0.901144 11 6 0 -0.561542 1.331655 -0.901206 12 1 0 1.820439 2.496784 -0.085185 13 1 0 3.755720 1.236830 0.849124 14 1 0 -0.659102 2.383182 -0.642430 15 16 0 -1.697386 0.000008 0.274207 16 8 0 -1.384836 0.000055 1.682545 17 8 0 -3.060607 -0.000011 -0.188597 18 1 0 -1.030422 1.157632 -1.872769 19 1 0 -1.030397 -1.157793 -1.872702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383096 0.000000 3 C 2.425892 1.417759 0.000000 4 C 2.809418 2.450775 1.418743 0.000000 5 C 2.428866 2.816760 2.450775 1.417757 0.000000 6 C 1.415255 2.428866 2.809419 2.425890 1.383096 7 H 4.079109 2.729411 2.171358 3.387795 4.568984 8 H 1.089173 2.151268 3.418797 3.898394 3.405188 9 H 2.152703 1.088514 2.169183 3.433646 3.905190 10 C 3.762258 2.525518 1.451882 2.426244 3.725645 11 C 4.233676 3.725648 2.426248 1.451887 2.525519 12 H 3.420714 3.905190 3.433647 2.169182 1.088514 13 H 2.164943 3.405188 3.898395 3.418796 2.151268 14 H 4.835786 4.568985 3.387799 2.171359 2.729405 15 S 4.657598 3.817409 2.683868 2.683844 3.817377 16 O 4.524907 3.936115 3.216649 3.216628 3.936085 17 O 6.037341 5.091407 3.876987 3.876965 5.091375 18 H 4.922804 4.234133 2.843013 2.190368 3.377251 19 H 4.577896 3.377262 2.190371 2.843009 4.234128 6 7 8 9 10 6 C 0.000000 7 H 4.835790 0.000000 8 H 2.164943 4.798916 0.000000 9 H 3.420714 2.543934 2.491131 0.000000 10 C 4.233675 1.087284 4.659549 2.774392 0.000000 11 C 3.762260 3.725211 5.319723 4.582267 2.663415 12 H 2.152703 5.502100 4.307837 4.993556 4.582265 13 H 1.089173 5.900810 2.473533 4.307837 5.319722 14 H 4.079103 4.766451 5.900805 5.502102 3.725219 15 S 4.657587 2.756476 5.621104 4.328807 2.108389 16 O 4.524896 3.407626 5.352541 4.430883 3.021104 17 O 6.037329 3.413692 7.004942 5.483599 2.920075 18 H 4.577888 3.766957 6.004121 4.967746 2.713120 19 H 4.922806 1.775835 5.506564 3.621645 1.092730 11 12 13 14 15 11 C 0.000000 12 H 2.774392 0.000000 13 H 4.659550 2.491131 0.000000 14 H 1.087286 2.543925 4.798908 0.000000 15 S 2.108321 4.328758 5.621088 2.756406 0.000000 16 O 3.021050 4.430837 5.352525 3.407564 1.442603 17 O 2.920012 5.483547 7.004924 3.413620 1.439638 18 H 1.092733 3.621629 5.506554 1.775833 2.528723 19 H 2.713112 4.967738 6.004122 3.766952 2.528753 16 17 18 19 16 O 0.000000 17 O 2.511847 0.000000 18 H 3.755775 2.880664 0.000000 19 H 3.755798 2.880698 2.315425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459335 0.7166056 0.6668536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2466590687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285212654533E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002025580 0.003627740 -0.001070507 2 6 -0.002883819 0.000472246 -0.004838732 3 6 0.002663106 0.001089796 0.007978551 4 6 0.002663157 -0.001088753 0.007978578 5 6 -0.002883501 -0.000472346 -0.004838469 6 6 0.002025746 -0.003627737 -0.001070172 7 1 -0.002239873 0.001784053 0.002892153 8 1 -0.000175204 -0.000134491 0.000051023 9 1 -0.000066925 0.000059727 -0.000099468 10 6 -0.029159093 0.021881453 0.028909622 11 6 -0.029156185 -0.021877415 0.028909375 12 1 -0.000066890 -0.000059711 -0.000099418 13 1 -0.000175204 0.000134476 0.000051048 14 1 -0.002239406 -0.001783583 0.002891906 15 16 0.046737926 -0.000004997 -0.053246373 16 8 -0.000600547 -0.000000419 -0.016186744 17 8 0.009746522 -0.000000111 0.002670923 18 1 0.001892185 0.001608129 -0.000441569 19 1 0.001892425 -0.001608057 -0.000441726 ------------------------------------------------------------------- Cartesian Forces: Max 0.053246373 RMS 0.013247947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002669672 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.19847 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.904558 -0.706077 0.424022 2 6 0 1.830063 -1.408221 -0.098863 3 6 0 0.724991 -0.709034 -0.636814 4 6 0 0.724969 0.708981 -0.636853 5 6 0 1.830021 1.408234 -0.098949 6 6 0 2.904539 0.706153 0.423977 7 1 0 -0.670849 -2.373967 -0.626937 8 1 0 3.754863 -1.237401 0.849423 9 1 0 1.820231 -2.496525 -0.085587 10 6 0 -0.574083 -1.322221 -0.888370 11 6 0 -0.574129 1.322117 -0.888432 12 1 0 1.820158 2.496538 -0.085740 13 1 0 3.754830 1.237528 0.849341 14 1 0 -0.670911 2.373882 -0.627069 15 16 0 -1.689721 0.000007 0.265414 16 8 0 -1.384945 0.000055 1.677053 17 8 0 -3.057313 -0.000012 -0.187793 18 1 0 -1.021424 1.165836 -1.874669 19 1 0 -1.021398 -1.165997 -1.874602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385986 0.000000 3 C 2.424025 1.414015 0.000000 4 C 2.806858 2.448104 1.418015 0.000000 5 C 2.428670 2.816455 2.448104 1.414013 0.000000 6 C 1.412230 2.428670 2.806860 2.424024 1.385986 7 H 4.082880 2.732414 2.172663 3.384225 4.564884 8 H 1.089169 2.152506 3.415875 3.895854 3.406437 9 H 2.154338 1.088429 2.167609 3.432021 3.904794 10 C 3.768680 2.531923 1.458379 2.424165 3.722671 11 C 4.235254 3.722675 2.424170 1.458384 2.531924 12 H 3.419433 3.904794 3.432021 2.167608 1.088429 13 H 2.163668 3.406437 3.895855 3.415873 2.152506 14 H 4.834762 4.564885 3.384230 2.172665 2.732407 15 S 4.650926 3.808501 2.673497 2.673473 3.808470 16 O 4.524218 3.933624 3.210704 3.210682 3.933594 17 O 6.034630 5.086984 3.874294 3.874272 5.086952 18 H 4.919489 4.232049 2.845591 2.188788 3.367889 19 H 4.572563 3.367900 2.188791 2.845587 4.232044 6 7 8 9 10 6 C 0.000000 7 H 4.834765 0.000000 8 H 2.163668 4.801911 0.000000 9 H 3.419434 2.552168 2.490470 0.000000 10 C 4.235252 1.088063 4.665500 2.784994 0.000000 11 C 3.768681 3.706585 5.320850 4.578161 2.644338 12 H 2.154338 5.497257 4.308122 4.993064 4.578157 13 H 1.089169 5.899909 2.474929 4.308122 5.320849 14 H 4.082874 4.747849 5.899904 5.497259 3.706593 15 S 4.650914 2.733157 5.613888 4.321532 2.079460 16 O 4.524207 3.384418 5.351066 4.428653 2.997883 17 O 6.034618 3.394661 7.000907 5.480280 2.899220 18 H 4.572556 3.769608 6.000762 4.968774 2.713545 19 H 4.919491 1.771650 5.498917 3.611889 1.094144 11 12 13 14 15 11 C 0.000000 12 H 2.784994 0.000000 13 H 4.665501 2.490469 0.000000 14 H 1.088065 2.552157 4.801902 0.000000 15 S 2.079395 4.321484 5.613872 2.733091 0.000000 16 O 2.997830 4.428607 5.351050 3.384359 1.444165 17 O 2.899159 5.480228 7.000889 3.394592 1.440731 18 H 1.094148 3.611873 5.498906 1.771649 2.527001 19 H 2.713539 4.968766 6.000763 3.769605 2.527032 16 17 18 19 16 O 0.000000 17 O 2.504888 0.000000 18 H 3.755785 2.889567 0.000000 19 H 3.755809 2.889602 2.331833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629622 0.7185560 0.6681962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5741436301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= -0.000083 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345407475207E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001919258 0.003242780 -0.001374477 2 6 -0.002611771 0.000212924 -0.004712620 3 6 0.001472399 0.000501712 0.008404377 4 6 0.001472525 -0.000500635 0.008404342 5 6 -0.002611426 -0.000212997 -0.004712351 6 6 0.001919428 -0.003242803 -0.001374149 7 1 -0.002299657 0.001790347 0.003003526 8 1 -0.000166634 -0.000134460 0.000031693 9 1 -0.000042683 0.000034945 -0.000114623 10 6 -0.028298199 0.021716117 0.029269099 11 6 -0.028294899 -0.021711599 0.029268437 12 1 -0.000042647 -0.000034926 -0.000114572 13 1 -0.000166632 0.000134442 0.000031717 14 1 -0.002299179 -0.001789849 0.003003276 15 16 0.046507919 -0.000005318 -0.053777195 16 8 -0.000045389 -0.000000553 -0.017276411 17 8 0.010319617 -0.000000218 0.002206898 18 1 0.001633873 0.001566271 -0.000083433 19 1 0.001634096 -0.001566181 -0.000083533 ------------------------------------------------------------------- Cartesian Forces: Max 0.053777195 RMS 0.013248202 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 = 0.000003279 at pt 67 Maximum DWI gradient std dev = 0.002283719 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.44275 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.905376 -0.704729 0.423346 2 6 0 1.828961 -1.408181 -0.100907 3 6 0 0.725411 -0.708897 -0.633012 4 6 0 0.725390 0.708845 -0.633051 5 6 0 1.828919 1.408194 -0.100992 6 6 0 2.905357 0.704806 0.423301 7 1 0 -0.682977 -2.364632 -0.610913 8 1 0 3.754021 -1.238094 0.849518 9 1 0 1.820071 -2.496405 -0.086241 10 6 0 -0.586320 -1.312768 -0.875407 11 6 0 -0.586365 1.312667 -0.875470 12 1 0 1.819998 2.496418 -0.086393 13 1 0 3.753987 1.238222 0.849437 14 1 0 -0.683036 2.364550 -0.611047 15 16 0 -1.682083 0.000006 0.256517 16 8 0 -1.384859 0.000054 1.671183 17 8 0 -3.053826 -0.000012 -0.187156 18 1 0 -1.013736 1.173892 -1.874702 19 1 0 -1.013709 -1.174052 -1.874637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388652 0.000000 3 C 2.422428 1.410658 0.000000 4 C 2.804729 2.445986 1.417742 0.000000 5 C 2.428607 2.816375 2.445986 1.410656 0.000000 6 C 1.409535 2.428608 2.804731 2.422426 1.388653 7 H 4.086716 2.735825 2.173823 3.380865 4.561125 8 H 1.089174 2.153624 3.413271 3.893737 3.407687 9 H 2.155845 1.088359 2.166200 3.430882 3.904636 10 C 3.774707 2.538215 1.464259 2.422032 3.719776 11 C 4.236634 3.719780 2.422038 1.464264 2.538215 12 H 3.418366 3.904636 3.430883 2.166199 1.088359 13 H 2.162580 3.407687 3.893739 3.413270 2.153623 14 H 4.833958 4.561126 3.380871 2.173824 2.735817 15 S 4.644272 3.799759 2.662674 2.662651 3.799729 16 O 4.523266 3.930911 3.203930 3.203909 3.930882 17 O 6.031702 5.082518 3.870910 3.870888 5.082486 18 H 4.916267 4.230175 2.848039 2.186899 3.358814 19 H 4.567298 3.358825 2.186902 2.848034 4.230170 6 7 8 9 10 6 C 0.000000 7 H 4.833962 0.000000 8 H 2.162580 4.805091 0.000000 9 H 3.418366 2.560839 2.489810 0.000000 10 C 4.236632 1.088907 4.671135 2.795442 0.000000 11 C 3.774708 3.688069 5.321740 4.574150 2.625435 12 H 2.155845 5.492705 4.308475 4.992823 4.574146 13 H 1.089174 5.899138 2.476316 4.308476 5.321739 14 H 4.086709 4.729182 5.899133 5.492709 3.688077 15 S 4.644261 2.709642 5.606761 4.314467 2.050689 16 O 4.523255 3.360408 5.349414 4.426333 2.974271 17 O 6.031690 3.375193 6.996737 5.476955 2.878473 18 H 4.567291 3.771965 5.997546 4.969923 2.713808 19 H 4.916268 1.767445 5.491481 3.602399 1.095610 11 12 13 14 15 11 C 0.000000 12 H 2.795441 0.000000 13 H 4.671135 2.489810 0.000000 14 H 1.088909 2.560826 4.805081 0.000000 15 S 2.050627 4.314421 5.606745 2.709581 0.000000 16 O 2.974220 4.426287 5.349399 3.360352 1.445552 17 O 2.878414 5.476904 6.996718 3.375127 1.441709 18 H 1.095614 3.602384 5.491471 1.767443 2.523250 19 H 2.713803 4.969915 5.997547 3.771963 2.523282 16 17 18 19 16 O 0.000000 17 O 2.497774 0.000000 18 H 3.753522 2.896175 0.000000 19 H 3.753547 2.896212 2.347944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803447 0.7205868 0.6695405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9146537499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404846190766E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001763765 0.002808833 -0.001690906 2 6 -0.002329643 -0.000039573 -0.004492657 3 6 0.000326353 0.000068176 0.008745238 4 6 0.000326595 -0.000067047 0.008745116 5 6 -0.002329263 0.000039552 -0.004492382 6 6 0.001763924 -0.002808895 -0.001690595 7 1 -0.002303245 0.001750378 0.003070638 8 1 -0.000152740 -0.000129468 0.000004114 9 1 -0.000019700 0.000010738 -0.000134002 10 6 -0.026873469 0.020925516 0.029046970 11 6 -0.026869811 -0.020920576 0.029045846 12 1 -0.000019657 -0.000010728 -0.000133955 13 1 -0.000152730 0.000129450 0.000004144 14 1 -0.002302764 -0.001749859 0.003070379 15 16 0.045249329 -0.000005616 -0.053167576 16 8 0.000581090 -0.000000675 -0.018036421 17 8 0.010654788 -0.000000327 0.001611577 18 1 0.001343495 0.001508926 0.000247256 19 1 0.001343682 -0.001508806 0.000247217 ------------------------------------------------------------------- Cartesian Forces: Max 0.053167576 RMS 0.012977228 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= -0.0000922925 Current lowest Hessian eigenvalue = 0.0004009565 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002920 at pt 67 Maximum DWI gradient std dev = 0.001993894 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.68703 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.906140 -0.703542 0.422501 2 6 0 1.827951 -1.408251 -0.102897 3 6 0 0.725339 -0.708926 -0.628951 4 6 0 0.725318 0.708874 -0.628991 5 6 0 1.827910 1.408263 -0.102983 6 6 0 2.906121 0.703619 0.422457 7 1 0 -0.695363 -2.355332 -0.594127 8 1 0 3.753239 -1.238771 0.849446 9 1 0 1.820022 -2.496406 -0.087032 10 6 0 -0.598191 -1.303504 -0.862257 11 6 0 -0.598234 1.303405 -0.862320 12 1 0 1.819950 2.496419 -0.087184 13 1 0 3.753205 1.238898 0.849364 14 1 0 -0.695420 2.355253 -0.594262 15 16 0 -1.674496 0.000005 0.247529 16 8 0 -1.384545 0.000054 1.664923 17 8 0 -3.050154 -0.000012 -0.186723 18 1 0 -1.007380 1.181897 -1.873001 19 1 0 -1.007352 -1.182056 -1.872935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391096 0.000000 3 C 2.421049 1.407673 0.000000 4 C 2.802952 2.444338 1.417799 0.000000 5 C 2.428670 2.816514 2.444339 1.407671 0.000000 6 C 1.407161 2.428670 2.802954 2.421047 1.391097 7 H 4.090571 2.739596 2.174917 3.377708 4.557717 8 H 1.089186 2.154626 3.410949 3.891966 3.408930 9 H 2.157229 1.088300 2.164970 3.430148 3.904710 10 C 3.780330 2.544360 1.469588 2.419867 3.717008 11 C 4.237835 3.717012 2.419873 1.469592 2.544359 12 H 3.417506 3.904710 3.430149 2.164969 1.088300 13 H 2.161668 3.408930 3.891967 3.410947 2.154626 14 H 4.833350 4.557719 3.377714 2.174918 2.739587 15 S 4.637653 3.791190 2.651417 2.651394 3.791160 16 O 4.522018 3.927932 3.196268 3.196246 3.927902 17 O 6.028561 5.077999 3.866843 3.866822 5.077968 18 H 4.913232 4.228621 2.850471 2.184847 3.350086 19 H 4.562173 3.350096 2.184849 2.850466 4.228616 6 7 8 9 10 6 C 0.000000 7 H 4.833354 0.000000 8 H 2.161667 4.808396 0.000000 9 H 3.417506 2.569866 2.489169 0.000000 10 C 4.237834 1.089806 4.676437 2.805663 0.000000 11 C 3.780331 3.669840 5.322417 4.570296 2.606910 12 H 2.157229 5.488468 4.308890 4.992826 4.570291 13 H 1.089186 5.898468 2.477669 4.308890 5.322416 14 H 4.090563 4.710585 5.898463 5.488472 3.669847 15 S 4.637642 2.686020 5.599748 4.307628 2.022175 16 O 4.522007 3.335585 5.347571 4.423903 2.950297 17 O 6.028549 3.355377 6.992447 5.473622 2.857894 18 H 4.562167 3.774236 5.994567 4.971298 2.714085 19 H 4.913233 1.763310 5.484323 3.593190 1.097102 11 12 13 14 15 11 C 0.000000 12 H 2.805660 0.000000 13 H 4.676436 2.489169 0.000000 14 H 1.089809 2.569852 4.808385 0.000000 15 S 2.022117 4.307582 5.599732 2.685963 0.000000 16 O 2.950249 4.423857 5.347556 3.335532 1.446747 17 O 2.857838 5.473571 6.992429 3.355314 1.442570 18 H 1.097106 3.593175 5.484313 1.763308 2.517649 19 H 2.714081 4.971289 5.994567 3.774236 2.517681 16 17 18 19 16 O 0.000000 17 O 2.490551 0.000000 18 H 3.749121 2.900580 0.000000 19 H 3.749146 2.900617 2.363952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980505 0.7227004 0.6708828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2674596430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462437922304E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001573661 0.002362215 -0.002011161 2 6 -0.002061182 -0.000268862 -0.004202384 3 6 -0.000716191 -0.000224799 0.009008962 4 6 -0.000715836 0.000225980 0.009008747 5 6 -0.002060747 0.000268863 -0.004202101 6 6 0.001573847 -0.002362304 -0.002010848 7 1 -0.002251696 0.001667200 0.003095945 8 1 -0.000134457 -0.000120165 -0.000031387 9 1 0.000000587 -0.000011469 -0.000157041 10 6 -0.024991750 0.019554217 0.028290374 11 6 -0.024987815 -0.019548937 0.028288763 12 1 0.000000634 0.000011492 -0.000156996 13 1 -0.000134451 0.000120136 -0.000031359 14 1 -0.002251221 -0.001666667 0.003095695 15 16 0.043058587 -0.000005799 -0.051501546 16 8 0.001258584 -0.000000802 -0.018446453 17 8 0.010745170 -0.000000448 0.000899172 18 1 0.001047069 0.001450015 0.000531791 19 1 0.001047206 -0.001449867 0.000531828 ------------------------------------------------------------------- Cartesian Forces: Max 0.051501546 RMS 0.012462033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002659 at pt 67 Maximum DWI gradient std dev = 0.001786051 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.93131 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.906847 -0.702508 0.421460 2 6 0 1.827014 -1.408427 -0.104837 3 6 0 0.724791 -0.709070 -0.624574 4 6 0 0.724770 0.709019 -0.624614 5 6 0 1.826973 1.408439 -0.104922 6 6 0 2.906828 0.702584 0.421416 7 1 0 -0.707937 -2.346145 -0.576450 8 1 0 3.752532 -1.239419 0.849143 9 1 0 1.820077 -2.496526 -0.088004 10 6 0 -0.609676 -1.294549 -0.848915 11 6 0 -0.609717 1.294453 -0.848979 12 1 0 1.820005 2.496539 -0.088156 13 1 0 3.752499 1.239546 0.849063 14 1 0 -0.707991 2.346069 -0.576586 15 16 0 -1.666991 0.000004 0.238468 16 8 0 -1.383965 0.000054 1.658259 17 8 0 -3.046304 -0.000012 -0.186544 18 1 0 -1.002336 1.190008 -1.869694 19 1 0 -1.002307 -1.190166 -1.869628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393323 0.000000 3 C 2.419835 1.405035 0.000000 4 C 2.801453 2.443090 1.418089 0.000000 5 C 2.428848 2.816866 2.443091 1.405034 0.000000 6 C 1.405092 2.428848 2.801455 2.419834 1.393323 7 H 4.094391 2.743668 2.176014 3.374759 4.554669 8 H 1.089206 2.155519 3.408861 3.890465 3.410157 9 H 2.158500 1.088251 2.163922 3.429747 3.905008 10 C 3.785538 2.550310 1.474421 2.417714 3.714422 11 C 4.238879 3.714427 2.417721 1.474425 2.550309 12 H 3.416846 3.905008 3.429748 2.163921 1.088252 13 H 2.160913 3.410157 3.890466 3.408859 2.155519 14 H 4.832905 4.554672 3.374766 2.176015 2.743659 15 S 4.631091 3.782805 2.639744 2.639722 3.782776 16 O 4.520435 3.924629 3.187638 3.187617 3.924599 17 O 6.025212 5.073415 3.862097 3.862076 5.073385 18 H 4.910470 4.227506 2.853031 2.182767 3.341725 19 H 4.557234 3.341734 2.182769 2.853026 4.227501 6 7 8 9 10 6 C 0.000000 7 H 4.832909 0.000000 8 H 2.160913 4.811751 0.000000 9 H 3.416846 2.579157 2.488563 0.000000 10 C 4.238877 1.090755 4.681379 2.815570 0.000000 11 C 3.785538 3.652105 5.322908 4.566673 2.589002 12 H 2.158500 5.484570 4.309359 4.993065 4.566668 13 H 1.089206 5.897860 2.478965 4.309360 5.322907 14 H 4.094382 4.692213 5.897855 5.484575 3.652112 15 S 4.631080 2.662384 5.592882 4.301034 1.994037 16 O 4.520424 3.309922 5.345518 4.421338 2.925993 17 O 6.025200 3.335315 6.988058 5.470280 2.837555 18 H 4.557228 3.776708 5.991908 4.973024 2.714626 19 H 4.910470 1.759333 5.477467 3.584217 1.098595 11 12 13 14 15 11 C 0.000000 12 H 2.815566 0.000000 13 H 4.681377 2.488562 0.000000 14 H 1.090757 2.579141 4.811740 0.000000 15 S 1.993982 4.300990 5.592867 2.662332 0.000000 16 O 2.925947 4.421292 5.345503 3.309873 1.447726 17 O 2.837502 5.470229 6.988040 3.335256 1.443308 18 H 1.098598 3.584203 5.477458 1.759331 2.510423 19 H 2.714624 4.973015 5.991908 3.776709 2.510454 16 17 18 19 16 O 0.000000 17 O 2.483277 0.000000 18 H 3.742737 2.902921 0.000000 19 H 3.742763 2.902958 2.380173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160372 0.7249003 0.6722182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6315957885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517208177664E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001362456 0.001929004 -0.002327217 2 6 -0.001820248 -0.000464171 -0.003858721 3 6 -0.001619856 -0.000402730 0.009195443 4 6 -0.001619363 0.000403980 0.009195120 5 6 -0.001819745 0.000464222 -0.003858441 6 6 0.001362652 -0.001929139 -0.002326899 7 1 -0.002146677 0.001544213 0.003081162 8 1 -0.000112325 -0.000107331 -0.000074410 9 1 0.000017429 -0.000030602 -0.000182770 10 6 -0.022732947 0.017648464 0.027037048 11 6 -0.022728811 -0.017642949 0.027034956 12 1 0.000017481 0.000030620 -0.000182728 13 1 -0.000112312 0.000107299 -0.000074375 14 1 -0.002146217 -0.001543676 0.003080913 15 16 0.040015011 -0.000005909 -0.048855021 16 8 0.001966490 -0.000000909 -0.018487273 17 8 0.010585715 -0.000000571 0.000084404 18 1 0.000765595 0.001400030 0.000759352 19 1 0.000765673 -0.001399847 0.000759457 ------------------------------------------------------------------- Cartesian Forces: Max 0.048855021 RMS 0.011725353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001652093 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.17559 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.907493 -0.701615 0.420184 2 6 0 1.826127 -1.408706 -0.106728 3 6 0 0.723774 -0.709296 -0.619807 4 6 0 0.723753 0.709245 -0.619846 5 6 0 1.826086 1.408719 -0.106813 6 6 0 2.907474 0.701691 0.420139 7 1 0 -0.720617 -2.337163 -0.557707 8 1 0 3.751921 -1.240026 0.848533 9 1 0 1.820228 -2.496760 -0.089209 10 6 0 -0.620745 -1.286052 -0.835376 11 6 0 -0.620784 1.285958 -0.835441 12 1 0 1.820156 2.496774 -0.089361 13 1 0 3.751888 1.240153 0.848452 14 1 0 -0.720668 2.337091 -0.557845 15 16 0 -1.659609 0.000003 0.229351 16 8 0 -1.383066 0.000054 1.651171 17 8 0 -3.042287 -0.000012 -0.186684 18 1 0 -0.998545 1.198453 -1.864902 19 1 0 -0.998516 -1.198610 -1.864835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395337 0.000000 3 C 2.418733 1.402714 0.000000 4 C 2.800162 2.442178 1.418541 0.000000 5 C 2.429130 2.817425 2.442179 1.402713 0.000000 6 C 1.403306 2.429131 2.800164 2.418731 1.395337 7 H 4.098106 2.747966 2.177171 3.372043 4.551992 8 H 1.089233 2.156307 3.406959 3.889164 3.411360 9 H 2.159670 1.088211 2.163047 3.429621 3.905523 10 C 3.790311 2.556004 1.478800 2.415644 3.712085 11 C 4.239785 3.712090 2.415652 1.478804 2.556001 12 H 3.416377 3.905523 3.429622 2.163047 1.088211 13 H 2.160296 3.411360 3.889166 3.406958 2.156307 14 H 4.832579 4.551995 3.372050 2.177172 2.747956 15 S 4.624619 3.774621 2.627677 2.627656 3.774593 16 O 4.518469 3.920935 3.177938 3.177917 3.920906 17 O 6.021662 5.068754 3.856669 3.856648 5.068723 18 H 4.908056 4.226965 2.855898 2.180780 3.333711 19 H 4.552496 3.333720 2.180781 2.855892 4.226959 6 7 8 9 10 6 C 0.000000 7 H 4.832583 0.000000 8 H 2.160296 4.815062 0.000000 9 H 3.416377 2.588601 2.488007 0.000000 10 C 4.239784 1.091746 4.685923 2.825054 0.000000 11 C 3.790310 3.635122 5.323243 4.563372 2.572010 12 H 2.159670 5.481042 4.309877 4.993534 4.563365 13 H 1.089233 5.897269 2.480180 4.309877 5.323242 14 H 4.098097 4.674254 5.897264 5.481048 3.635130 15 S 4.624609 2.638847 5.586208 4.294714 1.966423 16 O 4.518458 3.283377 5.343231 4.418608 2.901399 17 O 6.021650 3.315130 6.983593 5.466928 2.817546 18 H 4.552491 3.779760 5.989645 4.975256 2.715773 19 H 4.908056 1.755595 5.470899 3.575382 1.100065 11 12 13 14 15 11 C 0.000000 12 H 2.825048 0.000000 13 H 4.685921 2.488007 0.000000 14 H 1.091749 2.588583 4.815049 0.000000 15 S 1.966372 4.294671 5.586193 2.638800 0.000000 16 O 2.901356 4.418562 5.343216 3.283331 1.448464 17 O 2.817496 5.466878 6.983575 3.315075 1.443913 18 H 1.100068 3.575368 5.470891 1.755593 2.501836 19 H 2.715771 4.975247 5.989644 3.779762 2.501866 16 17 18 19 16 O 0.000000 17 O 2.476029 0.000000 18 H 3.734539 2.903380 0.000000 19 H 3.734564 2.903417 2.397064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342444 0.7271914 0.6735395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0057519922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= -0.000195 0.000000 0.000465 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568284871777E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.10D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001143370 0.001527280 -0.002631025 2 6 -0.001613196 -0.000618722 -0.003473392 3 6 -0.002363849 -0.000493562 0.009297804 4 6 -0.002363215 0.000494889 0.009297370 5 6 -0.001612607 0.000618827 -0.003473127 6 6 0.001143583 -0.001527464 -0.002630692 7 1 -0.001990279 0.001385382 0.003026971 8 1 -0.000086613 -0.000091769 -0.000124588 9 1 0.000030595 -0.000046064 -0.000209836 10 6 -0.020162470 0.015261877 0.025322125 11 6 -0.020158234 -0.015256263 0.025319592 12 1 0.000030656 0.000046081 -0.000209794 13 1 -0.000086594 0.000091730 -0.000124545 14 1 -0.001989842 -0.001384851 0.003026727 15 16 0.036192874 -0.000005895 -0.045306717 16 8 0.002682249 -0.000001001 -0.018140071 17 8 0.010172348 -0.000000693 -0.000816462 18 1 0.000515604 0.001366048 0.000924746 19 1 0.000515620 -0.001365830 0.000924914 ------------------------------------------------------------------- Cartesian Forces: Max 0.045306717 RMS 0.010789741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592537 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.41986 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908078 -0.700852 0.418618 2 6 0 1.825262 -1.409087 -0.108571 3 6 0 0.722284 -0.709577 -0.614553 4 6 0 0.722264 0.709527 -0.614593 5 6 0 1.825222 1.409100 -0.108656 6 6 0 2.908059 0.700928 0.418574 7 1 0 -0.733289 -2.328507 -0.537671 8 1 0 3.751436 -1.240580 0.847503 9 1 0 1.820469 -2.497108 -0.090712 10 6 0 -0.631347 -1.278207 -0.821633 11 6 0 -0.631384 1.278117 -0.821700 12 1 0 1.820397 2.497121 -0.090863 13 1 0 3.751403 1.240707 0.847422 14 1 0 -0.733337 2.328438 -0.537811 15 16 0 -1.652405 0.000002 0.220201 16 8 0 -1.381781 0.000053 1.643637 17 8 0 -3.038115 -0.000012 -0.187234 18 1 0 -0.995915 1.207551 -1.858722 19 1 0 -0.995886 -1.207706 -1.858654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.417688 1.400676 0.000000 4 C 2.799014 2.441555 1.419104 0.000000 5 C 2.429505 2.818187 2.441556 1.400675 0.000000 6 C 1.401781 2.429505 2.799016 2.417686 1.397145 7 H 4.101622 2.752389 2.178426 3.369600 4.549697 8 H 1.089266 2.156993 3.405192 3.887998 3.412528 9 H 2.160751 1.088178 2.162333 3.429725 3.906252 10 C 3.794614 2.561351 1.482748 2.413756 3.710079 11 C 4.240578 3.710085 2.413763 1.482751 2.561347 12 H 3.416088 3.906252 3.429726 2.162333 1.088178 13 H 2.159796 3.412528 3.887999 3.405190 2.156992 14 H 4.832315 4.549701 3.369608 2.178427 2.752377 15 S 4.618287 3.766669 2.615237 2.615217 3.766643 16 O 4.516063 3.916763 3.167031 3.167011 3.916735 17 O 6.017927 5.064003 3.850544 3.850524 5.063973 18 H 4.906062 4.227158 2.859291 2.178996 3.325983 19 H 4.547945 3.325992 2.178997 2.859285 4.227152 6 7 8 9 10 6 C 0.000000 7 H 4.832318 0.000000 8 H 2.159796 4.818200 0.000000 9 H 3.416088 2.598053 2.487517 0.000000 10 C 4.240576 1.092775 4.690013 2.833967 0.000000 11 C 3.794612 3.619225 5.323456 4.560510 2.556323 12 H 2.160751 5.477924 4.310436 4.994229 4.560502 13 H 1.089266 5.896629 2.481287 4.310436 5.323455 14 H 4.101613 4.656945 5.896624 5.477930 3.619232 15 S 4.618277 2.615550 5.579790 4.288716 1.939535 16 O 4.516052 3.255893 5.340685 4.415675 2.876570 17 O 6.017916 3.294984 6.979090 5.463574 2.797995 18 H 4.547940 3.783894 5.987849 4.978190 2.717986 19 H 4.906061 1.752184 5.464561 3.566515 1.101485 11 12 13 14 15 11 C 0.000000 12 H 2.833960 0.000000 13 H 4.690010 2.487517 0.000000 14 H 1.092778 2.598033 4.818187 0.000000 15 S 1.939490 4.288674 5.579776 2.615508 0.000000 16 O 2.876531 4.415630 5.340670 3.255852 1.448933 17 O 2.797949 5.463525 6.979073 3.294934 1.444367 18 H 1.101488 3.566501 5.464553 1.752182 2.492203 19 H 2.717986 4.978180 5.987848 3.783896 2.492231 16 17 18 19 16 O 0.000000 17 O 2.468914 0.000000 18 H 3.724709 2.902182 0.000000 19 H 3.724733 2.902218 2.415257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525810 0.7295791 0.6748356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3879811427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614906431372E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000930327 0.001168994 -0.002914038 2 6 -0.001440610 -0.000728481 -0.003054324 3 6 -0.002935588 -0.000522955 0.009303022 4 6 -0.002934826 0.000524364 0.009302473 5 6 -0.001439922 0.000728637 -0.003054076 6 6 0.000930570 -0.001169228 -0.002913686 7 1 -0.001785124 0.001195740 0.002932875 8 1 -0.000057315 -0.000074302 -0.000181396 9 1 0.000040187 -0.000057442 -0.000236429 10 6 -0.017344053 0.012465737 0.023186846 11 6 -0.017339850 -0.012460193 0.023183955 12 1 0.000040258 0.000057461 -0.000236391 13 1 -0.000057293 0.000074253 -0.000181345 14 1 -0.001784720 -0.001195229 0.002932641 15 16 0.031677058 -0.000005714 -0.040952589 16 8 0.003378884 -0.000001076 -0.017387709 17 8 0.009502632 -0.000000813 -0.001783827 18 1 0.000309714 0.001351650 0.001026888 19 1 0.000309672 -0.001351404 0.001027110 ------------------------------------------------------------------- Cartesian Forces: Max 0.040952589 RMS 0.009682514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001616314 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66410 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908606 -0.700208 0.416692 2 6 0 1.824393 -1.409571 -0.110364 3 6 0 0.720304 -0.709899 -0.608690 4 6 0 0.720284 0.709850 -0.608730 5 6 0 1.824353 1.409583 -0.110449 6 6 0 2.908587 0.700284 0.416647 7 1 0 -0.745786 -2.320339 -0.516052 8 1 0 3.751128 -1.241065 0.845894 9 1 0 1.820800 -2.497569 -0.092589 10 6 0 -0.641399 -1.271277 -0.807685 11 6 0 -0.641433 1.271190 -0.807754 12 1 0 1.820729 2.497582 -0.092740 13 1 0 3.751094 1.241191 0.845814 14 1 0 -0.745831 2.320273 -0.516193 15 16 0 -1.645468 0.000000 0.211053 16 8 0 -1.380017 0.000053 1.635640 17 8 0 -3.033814 -0.000013 -0.188324 18 1 0 -0.994307 1.217731 -1.851230 19 1 0 -0.994279 -1.217885 -1.851160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398749 0.000000 3 C 2.416644 1.398886 0.000000 4 C 2.797946 2.441182 1.419749 0.000000 5 C 2.429959 2.819154 2.441183 1.398885 0.000000 6 C 1.400492 2.429959 2.797948 2.416642 1.398749 7 H 4.104804 2.756792 2.179798 3.367491 4.547796 8 H 1.089304 2.157575 3.403505 3.886902 3.413647 9 H 2.161757 1.088149 2.161762 3.430024 3.907194 10 C 3.798388 2.566225 1.486263 2.412183 3.708515 11 C 4.241279 3.708521 2.412191 1.486266 2.566220 12 H 3.415971 3.907194 3.430025 2.161761 1.088149 13 H 2.159390 3.413648 3.886904 3.403503 2.157574 14 H 4.832028 4.547800 3.367499 2.179799 2.756780 15 S 4.612176 3.759007 2.602463 2.602444 3.758982 16 O 4.513147 3.912009 3.154742 3.154723 3.911981 17 O 6.014039 5.059161 3.843702 3.843683 5.059132 18 H 4.904558 4.228286 2.863487 2.177516 3.318429 19 H 4.543528 3.318438 2.177516 2.863480 4.228280 6 7 8 9 10 6 C 0.000000 7 H 4.832032 0.000000 8 H 2.159390 4.820992 0.000000 9 H 3.415972 2.607315 2.487110 0.000000 10 C 4.241278 1.093837 4.693562 2.842108 0.000000 11 C 3.798385 3.604866 5.323585 4.558244 2.542467 12 H 2.161757 5.475267 4.311027 4.995151 4.558236 13 H 1.089304 5.895855 2.482256 4.311028 5.323584 14 H 4.104793 4.640612 5.895850 5.475275 3.604872 15 S 4.612167 2.592698 5.573734 4.283114 1.913669 16 O 4.513136 3.227421 5.337857 4.412496 2.851609 17 O 6.014028 3.275117 6.974614 5.460240 2.779095 18 H 4.543523 3.789776 5.986594 4.982078 2.721891 19 H 4.904557 1.749191 5.458344 3.557363 1.102821 11 12 13 14 15 11 C 0.000000 12 H 2.842098 0.000000 13 H 4.693557 2.487110 0.000000 14 H 1.093839 2.607294 4.820977 0.000000 15 S 1.913630 4.283074 5.573720 2.592663 0.000000 16 O 2.851574 4.412452 5.337842 3.227383 1.449107 17 O 2.779053 5.460192 6.974597 3.275071 1.444647 18 H 1.102824 3.557349 5.458336 1.749189 2.481913 19 H 2.721891 4.982068 5.986593 3.789779 2.481938 16 17 18 19 16 O 0.000000 17 O 2.462090 0.000000 18 H 3.713459 2.899611 0.000000 19 H 3.713481 2.899644 2.435616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2709015 0.7320680 0.6760889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7751204258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656458187890E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000738818 0.000861448 -0.003166622 2 6 -0.001298100 -0.000790997 -0.002607203 3 6 -0.003326091 -0.000511948 0.009192252 4 6 -0.003325222 0.000513435 0.009191595 5 6 -0.001297303 0.000791209 -0.002606978 6 6 0.000739098 -0.000861735 -0.003166248 7 1 -0.001535171 0.000982564 0.002797317 8 1 -0.000024195 -0.000055828 -0.000243957 9 1 0.000046475 -0.000064390 -0.000260104 10 6 -0.014354495 0.009364830 0.020690426 11 6 -0.014350487 -0.009359557 0.020687307 12 1 0.000046558 0.000064410 -0.000260070 13 1 -0.000024169 0.000055767 -0.000243896 14 1 -0.001534808 -0.000982087 0.002797097 15 16 0.026585291 -0.000005330 -0.035926400 16 8 0.004021286 -0.000001126 -0.016219249 17 8 0.008578706 -0.000000927 -0.002791670 18 1 0.000156951 0.001356295 0.001068071 19 1 0.000156858 -0.001356033 0.001068332 ------------------------------------------------------------------- Cartesian Forces: Max 0.035926400 RMS 0.008442271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.001738999 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.90832 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909088 -0.699671 0.414302 2 6 0 1.823489 -1.410156 -0.112093 3 6 0 0.717803 -0.710252 -0.602069 4 6 0 0.717784 0.710204 -0.602110 5 6 0 1.823450 1.410169 -0.112178 6 6 0 2.909069 0.699746 0.414258 7 1 0 -0.757834 -2.312886 -0.492510 8 1 0 3.751078 -1.241462 0.843476 9 1 0 1.821223 -2.498142 -0.094932 10 6 0 -0.650760 -1.265620 -0.793548 11 6 0 -0.650791 1.265537 -0.793620 12 1 0 1.821152 2.498155 -0.095083 13 1 0 3.751045 1.241588 0.843397 14 1 0 -0.757877 2.312825 -0.492653 15 16 0 -1.638933 -0.000001 0.201966 16 8 0 -1.377660 0.000052 1.627184 17 8 0 -3.029433 -0.000013 -0.190135 18 1 0 -0.993524 1.229569 -1.842488 19 1 0 -0.993496 -1.229720 -1.842415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400145 0.000000 3 C 2.415544 1.397313 0.000000 4 C 2.796900 2.441030 1.420456 0.000000 5 C 2.430476 2.820325 2.441031 1.397312 0.000000 6 C 1.399417 2.430477 2.796902 2.415542 1.400144 7 H 4.107443 2.760955 2.181272 3.365789 4.546297 8 H 1.089346 2.158047 3.401844 3.885819 3.414699 9 H 2.162699 1.088123 2.161313 3.430494 3.908349 10 C 3.801541 2.570444 1.489316 2.411108 3.707537 11 C 4.241917 3.707543 2.411117 1.489318 2.570437 12 H 3.416017 3.908349 3.430494 2.161312 1.088124 13 H 2.159051 3.414700 3.885821 3.401842 2.158046 14 H 4.831597 4.546302 3.365798 2.181272 2.760941 15 S 4.606422 3.751738 2.589427 2.589410 3.751714 16 O 4.509645 3.906549 3.140870 3.140852 3.906522 17 O 6.010066 5.054251 3.836132 3.836114 5.054223 18 H 4.903615 4.230600 2.868830 2.176431 3.310880 19 H 4.539151 3.310888 2.176431 2.868823 4.230594 6 7 8 9 10 6 C 0.000000 7 H 4.831601 0.000000 8 H 2.159050 4.823183 0.000000 9 H 3.416017 2.616089 2.486804 0.000000 10 C 4.241915 1.094922 4.696446 2.849188 0.000000 11 C 3.801538 3.592665 5.323681 4.556786 2.531158 12 H 2.162699 5.473138 4.311641 4.996297 4.556777 13 H 1.089346 5.894822 2.483050 4.311641 5.323680 14 H 4.107433 4.625711 5.894817 5.473147 3.592671 15 S 4.606413 2.570617 5.568211 4.278029 1.889266 16 O 4.509635 3.197963 5.334745 4.409025 2.826704 17 O 6.010055 3.255914 6.970285 5.456975 2.761151 18 H 4.539146 3.798286 5.985954 4.987241 2.728320 19 H 4.903615 1.746719 5.452076 3.547567 1.104029 11 12 13 14 15 11 C 0.000000 12 H 2.849176 0.000000 13 H 4.696441 2.486803 0.000000 14 H 1.094924 2.616066 4.823168 0.000000 15 S 1.889233 4.277992 5.568199 2.570587 0.000000 16 O 2.826673 4.408982 5.334730 3.197930 1.448968 17 O 2.761114 5.456928 6.970269 3.255873 1.444726 18 H 1.104031 3.547553 5.452068 1.746718 2.471474 19 H 2.728320 4.987231 5.985952 3.798289 2.471496 16 17 18 19 16 O 0.000000 17 O 2.455810 0.000000 18 H 3.701066 2.896044 0.000000 19 H 3.701086 2.896074 2.459290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889654 0.7346560 0.6772702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1617293771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= -0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692542272765E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000587372 0.000608405 -0.003377296 2 6 -0.001176759 -0.000804782 -0.002137711 3 6 -0.003527505 -0.000476162 0.008941693 4 6 -0.003526564 0.000477715 0.008940952 5 6 -0.001175852 0.000805050 -0.002137529 6 6 0.000587692 -0.000608749 -0.003376899 7 1 -0.001247804 0.000756862 0.002618296 8 1 0.000012981 -0.000037364 -0.000310635 9 1 0.000049746 -0.000066609 -0.000277516 10 6 -0.011301509 0.006121175 0.017927100 11 6 -0.011297879 -0.006116398 0.017923936 12 1 0.000049843 0.000066629 -0.000277486 13 1 0.000013014 0.000037292 -0.000310565 14 1 -0.001247493 -0.000756434 0.002618091 15 16 0.021100270 -0.000004717 -0.030428565 16 8 0.004560672 -0.000001147 -0.014642155 17 8 0.007415329 -0.000001028 -0.003802103 18 1 0.000062287 0.001374216 0.001054053 19 1 0.000062159 -0.001373955 0.001054337 ------------------------------------------------------------------- Cartesian Forces: Max 0.030428565 RMS 0.007127484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001711 at pt 33 Maximum DWI gradient std dev = 0.001979989 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15246 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909554 -0.699230 0.411318 2 6 0 1.822523 -1.410839 -0.113723 3 6 0 0.714753 -0.710631 -0.594530 4 6 0 0.714735 0.710584 -0.594572 5 6 0 1.822485 1.410852 -0.113808 6 6 0 2.909535 0.699305 0.411275 7 1 0 -0.768987 -2.306465 -0.466736 8 1 0 3.751423 -1.241748 0.839923 9 1 0 1.821743 -2.498822 -0.097828 10 6 0 -0.659213 -1.261707 -0.779290 11 6 0 -0.659241 1.261628 -0.779363 12 1 0 1.821674 2.498836 -0.097979 13 1 0 3.751391 1.241873 0.839844 14 1 0 -0.769027 2.306407 -0.466881 15 16 0 -1.633014 -0.000002 0.193045 16 8 0 -1.374575 0.000051 1.618330 17 8 0 -3.025078 -0.000014 -0.192917 18 1 0 -0.993268 1.243769 -1.832567 19 1 0 -0.993243 -1.243917 -1.832492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401318 0.000000 3 C 2.414335 1.395931 0.000000 4 C 2.795822 2.441075 1.421215 0.000000 5 C 2.431034 2.821692 2.441076 1.395929 0.000000 6 C 1.398535 2.431034 2.795824 2.414333 1.401317 7 H 4.109239 2.764541 2.182774 3.364574 4.545188 8 H 1.089391 2.158399 3.400163 3.884694 3.415655 9 H 2.163583 1.088099 2.160965 3.431109 3.909707 10 C 3.803948 2.573758 1.491845 2.410764 3.707325 11 C 4.242521 3.707332 2.410773 1.491847 2.573751 12 H 3.416210 3.909707 3.431110 2.160964 1.088099 13 H 2.158750 3.415655 3.884696 3.400161 2.158399 14 H 4.830843 4.545192 3.364582 2.182775 2.764527 15 S 4.601248 3.745037 2.576291 2.576276 3.745015 16 O 4.505511 3.900264 3.125238 3.125222 3.900238 17 O 6.006151 5.049350 3.827872 3.827855 5.049323 18 H 4.903293 4.234389 2.875717 2.175820 3.303107 19 H 4.534665 3.303114 2.175820 2.875710 4.234383 6 7 8 9 10 6 C 0.000000 7 H 4.830847 0.000000 8 H 2.158750 4.824426 0.000000 9 H 3.416211 2.623924 2.486619 0.000000 10 C 4.242520 1.096019 4.698506 2.854818 0.000000 11 C 3.803944 3.583443 5.323808 4.556398 2.523335 12 H 2.163583 5.471601 4.312257 4.997658 4.556388 13 H 1.089391 5.893357 2.483621 4.312258 5.323808 14 H 4.109228 4.612872 5.893353 5.471610 3.583448 15 S 4.601240 2.549828 5.563501 4.273647 1.866982 16 O 4.505501 3.167689 5.331402 4.405227 2.802206 17 O 6.006141 3.237999 6.966321 5.453876 2.744635 18 H 4.534660 3.810506 5.985991 4.994056 2.738320 19 H 4.903292 1.744875 5.445517 3.536664 1.105046 11 12 13 14 15 11 C 0.000000 12 H 2.854804 0.000000 13 H 4.698499 2.486619 0.000000 14 H 1.096021 2.623899 4.824410 0.000000 15 S 1.866956 4.273612 5.563489 2.549804 0.000000 16 O 2.802181 4.405185 5.331387 3.167660 1.448527 17 O 2.744603 5.453831 6.966305 3.237963 1.444579 18 H 1.105048 3.536650 5.445509 1.744874 2.461574 19 H 2.738320 4.994046 5.985990 3.810508 2.461591 16 17 18 19 16 O 0.000000 17 O 2.450465 0.000000 18 H 3.687943 2.892006 0.000000 19 H 3.687960 2.892033 2.487686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063790 0.7373221 0.6783315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5384130572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= -0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723081335007E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000498138 0.000410502 -0.003532636 2 6 -0.001063114 -0.000769602 -0.001655038 3 6 -0.003533926 -0.000425583 0.008526646 4 6 -0.003532966 0.000427172 0.008525858 5 6 -0.001062111 0.000769918 -0.001654909 6 6 0.000498499 -0.000410899 -0.003532221 7 1 -0.000937505 0.000535452 0.002395377 8 1 0.000054013 -0.000020150 -0.000378336 9 1 0.000050161 -0.000063894 -0.000284166 10 6 -0.008343419 0.002980550 0.015047521 11 6 -0.008340350 -0.002976490 0.015044527 12 1 0.000050274 0.000063915 -0.000284142 13 1 0.000054051 0.000020065 -0.000378257 14 1 -0.000937256 -0.000535085 0.002395191 15 16 0.015511547 -0.000003876 -0.024761107 16 8 0.004928441 -0.000001129 -0.012706918 17 8 0.006055793 -0.000001107 -0.004757588 18 1 0.000024936 0.001392714 0.000994957 19 1 0.000024793 -0.001392474 0.000995241 ------------------------------------------------------------------- Cartesian Forces: Max 0.024761107 RMS 0.005824989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001354 at pt 33 Maximum DWI gradient std dev = 0.002351740 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 4.39649 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910067 -0.698875 0.407595 2 6 0 1.821483 -1.411604 -0.115186 3 6 0 0.711166 -0.711028 -0.585970 4 6 0 0.711149 0.710983 -0.586012 5 6 0 1.821445 1.411618 -0.115270 6 6 0 2.910049 0.698950 0.407552 7 1 0 -0.778584 -2.301451 -0.438636 8 1 0 3.752369 -1.241897 0.834821 9 1 0 1.822361 -2.499590 -0.101304 10 6 0 -0.666459 -1.260053 -0.765067 11 6 0 -0.666485 1.259978 -0.765143 12 1 0 1.822294 2.499604 -0.101454 13 1 0 3.752337 1.242021 0.834744 14 1 0 -0.778621 2.301398 -0.438783 15 16 0 -1.628017 -0.000004 0.184474 16 8 0 -1.370667 0.000050 1.609270 17 8 0 -3.020938 -0.000015 -0.196969 18 1 0 -0.993121 1.261020 -1.821606 19 1 0 -0.993097 -1.261166 -1.821527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402248 0.000000 3 C 2.412983 1.394722 0.000000 4 C 2.794673 2.441290 1.422011 0.000000 5 C 2.431597 2.823222 2.441291 1.394721 0.000000 6 C 1.397825 2.431598 2.794676 2.412981 1.402247 7 H 4.109806 2.767091 2.184149 3.363894 4.544403 8 H 1.089435 2.158619 3.398439 3.883495 3.416472 9 H 2.164406 1.088074 2.160697 3.431838 3.911232 10 C 3.805469 2.575882 1.493772 2.411399 3.708063 11 C 4.243129 3.708069 2.411408 1.493773 2.575874 12 H 3.416526 3.911232 3.431839 2.160696 1.088074 13 H 2.158460 3.416473 3.883497 3.398438 2.158619 14 H 4.829535 4.544407 3.363902 2.184149 2.767077 15 S 4.597000 3.739179 2.563379 2.563366 3.739159 16 O 4.500800 3.893114 3.107851 3.107836 3.893089 17 O 6.002560 5.044632 3.819091 3.819076 5.044607 18 H 4.903611 4.239904 2.884504 2.175722 3.294851 19 H 4.529884 3.294859 2.175722 2.884497 4.239898 6 7 8 9 10 6 C 0.000000 7 H 4.829540 0.000000 8 H 2.158460 4.824302 0.000000 9 H 3.416526 2.630203 2.486574 0.000000 10 C 4.243128 1.097105 4.699577 2.858542 0.000000 11 C 3.805465 3.578120 5.324053 4.557344 2.520031 12 H 2.164406 5.470684 4.312845 4.999193 4.557334 13 H 1.089435 5.891259 2.483918 4.312846 5.324052 14 H 4.109794 4.602848 5.891255 5.470693 3.578124 15 S 4.596992 2.531099 5.560018 4.270212 1.847686 16 O 4.500791 3.137099 5.328012 4.401101 2.778712 17 O 6.002550 3.222291 6.963085 5.451108 2.730201 18 H 4.529879 3.827509 5.986725 5.002856 2.752960 19 H 4.903611 1.743731 5.438383 3.524155 1.105804 11 12 13 14 15 11 C 0.000000 12 H 2.858527 0.000000 13 H 4.699569 2.486574 0.000000 14 H 1.097106 2.630177 4.824286 0.000000 15 S 1.847666 4.270179 5.560008 2.531081 0.000000 16 O 2.778692 4.401062 5.327998 3.137075 1.447851 17 O 2.730175 5.451065 6.963070 3.222260 1.444205 18 H 1.105805 3.524142 5.438376 1.743730 2.453085 19 H 2.752960 5.002846 5.986724 3.827511 2.453099 16 17 18 19 16 O 0.000000 17 O 2.446609 0.000000 18 H 3.674710 2.888199 0.000000 19 H 3.674724 2.888222 2.522185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225611 0.7400048 0.6792003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8902759206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= -0.000160 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748421832258E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494284 0.000265159 -0.003619326 2 6 -0.000940259 -0.000688593 -0.001176884 3 6 -0.003348390 -0.000365602 0.007933636 4 6 -0.003347476 0.000367177 0.007932862 5 6 -0.000939196 0.000688944 -0.001176823 6 6 0.000494676 -0.000265606 -0.003618910 7 1 -0.000630287 0.000341297 0.002133979 8 1 0.000097458 -0.000005639 -0.000441702 9 1 0.000047701 -0.000056402 -0.000274786 10 6 -0.005694558 0.000275048 0.012270474 11 6 -0.005692190 -0.000271851 0.012267864 12 1 0.000047828 0.000056424 -0.000274770 13 1 0.000097500 0.000005542 -0.000441619 14 1 -0.000630104 -0.000340998 0.002133813 15 16 0.010241137 -0.000002881 -0.019341393 16 8 0.005036359 -0.000001066 -0.010543605 17 8 0.004595208 -0.000001151 -0.005575369 18 1 0.000035221 0.001391573 0.000906147 19 1 0.000035087 -0.001391376 0.000906412 ------------------------------------------------------------------- Cartesian Forces: Max 0.019341393 RMS 0.004646899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000901 at pt 33 Maximum DWI gradient std dev = 0.002844449 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24388 NET REACTION COORDINATE UP TO THIS POINT = 4.64037 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910750 -0.698596 0.403022 2 6 0 1.820394 -1.412408 -0.116373 3 6 0 0.707155 -0.711427 -0.576449 4 6 0 0.707139 0.711384 -0.576493 5 6 0 1.820358 1.412422 -0.116457 6 6 0 2.910732 0.698671 0.402979 7 1 0 -0.785888 -2.298132 -0.408617 8 1 0 3.754177 -1.241896 0.827773 9 1 0 1.823056 -2.500395 -0.105222 10 6 0 -0.672211 -1.260985 -0.751132 11 6 0 -0.672234 1.260913 -0.751212 12 1 0 1.822990 2.500410 -0.105372 13 1 0 3.754146 1.242018 0.827697 14 1 0 -0.785922 2.298082 -0.408767 15 16 0 -1.624282 -0.000005 0.176503 16 8 0 -1.365991 0.000049 1.600354 17 8 0 -3.017290 -0.000016 -0.202548 18 1 0 -0.992582 1.281616 -1.809857 19 1 0 -0.992560 -1.281760 -1.809775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402916 0.000000 3 C 2.411505 1.393681 0.000000 4 C 2.793456 2.441626 1.422811 0.000000 5 C 2.432121 2.824830 2.441628 1.393680 0.000000 6 C 1.397267 2.432122 2.793458 2.411504 1.402916 7 H 4.108820 2.768143 2.185172 3.363702 4.543796 8 H 1.089476 2.158704 3.396702 3.882230 3.417109 9 H 2.165149 1.088048 2.160486 3.432622 3.912834 10 C 3.806043 2.576612 1.495052 2.413161 3.709827 11 C 4.243784 3.709833 2.413168 1.495052 2.576603 12 H 3.416918 3.912834 3.432623 2.160484 1.088048 13 H 2.158159 3.417110 3.882232 3.396700 2.158704 14 H 4.827470 4.543800 3.363710 2.185172 2.768128 15 S 4.594111 3.734495 2.551207 2.551196 3.734477 16 O 4.495800 3.885258 3.089110 3.089097 3.885235 17 O 5.999699 5.040383 3.810170 3.810157 5.040360 18 H 4.904495 4.247174 2.895276 2.176099 3.285931 19 H 4.524641 3.285938 2.176098 2.895269 4.247169 6 7 8 9 10 6 C 0.000000 7 H 4.827475 0.000000 8 H 2.158159 4.822498 0.000000 9 H 3.416918 2.634302 2.486670 0.000000 10 C 4.243785 1.098140 4.699598 2.860017 0.000000 11 C 3.806038 3.577301 5.324506 4.559739 2.521898 12 H 2.165149 5.470302 4.313363 5.000805 4.559729 13 H 1.089476 5.888382 2.483915 4.313364 5.324506 14 H 4.108808 4.596214 5.888377 5.470310 3.577304 15 S 4.594104 2.515285 5.558262 4.267958 1.832217 16 O 4.495791 3.107108 5.324982 4.396729 2.756995 17 O 5.999690 3.209822 6.961077 5.448882 2.718526 18 H 4.524636 3.849778 5.988066 5.013702 2.772788 19 H 4.904495 1.743264 5.430448 3.509739 1.106246 11 12 13 14 15 11 C 0.000000 12 H 2.860001 0.000000 13 H 4.699590 2.486670 0.000000 14 H 1.098141 2.634276 4.822482 0.000000 15 S 1.832202 4.267929 5.558252 2.515272 0.000000 16 O 2.756980 4.396692 5.324968 3.107089 1.447089 17 O 2.718504 5.448843 6.961063 3.209795 1.443659 18 H 1.106246 3.509726 5.430441 1.743263 2.446881 19 H 2.772787 5.013693 5.988066 3.849778 2.446890 16 17 18 19 16 O 0.000000 17 O 2.444841 0.000000 18 H 3.662156 2.885388 0.000000 19 H 3.662167 2.885408 2.563376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368682 0.7425837 0.6797879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1986807026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769326528230E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000589790 0.000165917 -0.003630748 2 6 -0.000792303 -0.000572019 -0.000731976 3 6 -0.002997360 -0.000299875 0.007182008 4 6 -0.002996552 0.000301374 0.007181313 5 6 -0.000791241 0.000572382 -0.000731986 6 6 0.000590194 -0.000166402 -0.003630363 7 1 -0.000362706 0.000197118 0.001850330 8 1 0.000139864 0.000004837 -0.000493347 9 1 0.000042436 -0.000045273 -0.000245479 10 6 -0.003575243 -0.001662052 0.009842966 11 6 -0.003573608 0.001664377 0.009840881 12 1 0.000042572 0.000045294 -0.000245474 13 1 0.000139909 -0.000004941 -0.000493265 14 1 -0.000362589 -0.000196883 0.001850186 15 16 0.005772752 -0.000001885 -0.014622279 16 8 0.004799582 -0.000000961 -0.008375789 17 8 0.003189274 -0.000001149 -0.006160123 18 1 0.000072668 0.001348152 0.000806458 19 1 0.000072562 -0.001348011 0.000806689 ------------------------------------------------------------------- Cartesian Forces: Max 0.014622279 RMS 0.003693130 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 = 0.000000439 at pt 33 Maximum DWI gradient std dev = 0.003451696 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24378 NET REACTION COORDINATE UP TO THIS POINT = 4.88415 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.911787 -0.698381 0.397570 2 6 0 1.819337 -1.413184 -0.117172 3 6 0 0.702959 -0.711803 -0.566244 4 6 0 0.702944 0.711762 -0.566288 5 6 0 1.819303 1.413199 -0.117257 6 6 0 2.911770 0.698455 0.397528 7 1 0 -0.790499 -2.296443 -0.377596 8 1 0 3.757091 -1.241763 0.818563 9 1 0 1.823779 -2.501166 -0.109213 10 6 0 -0.676383 -1.264314 -0.737707 11 6 0 -0.676404 1.264245 -0.737789 12 1 0 1.823715 2.501181 -0.109363 13 1 0 3.757060 1.241884 0.818488 14 1 0 -0.790532 2.296398 -0.377748 15 16 0 -1.622024 -0.000006 0.169342 16 8 0 -1.360867 0.000048 1.591992 17 8 0 -3.014392 -0.000017 -0.209737 18 1 0 -0.991251 1.305063 -1.797632 19 1 0 -0.991231 -1.305204 -1.797546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403336 0.000000 3 C 2.409988 1.392804 0.000000 4 C 2.792224 2.442015 1.423564 0.000000 5 C 2.432558 2.826383 2.442016 1.392803 0.000000 6 C 1.396836 2.432559 2.792227 2.409986 1.403335 7 H 4.106289 2.767528 2.185655 3.363818 4.543158 8 H 1.089512 2.158674 3.395036 3.880964 3.417544 9 H 2.165785 1.088020 2.160309 3.433379 3.914376 10 C 3.805798 2.576013 1.495745 2.415948 3.712477 11 C 4.244533 3.712482 2.415954 1.495745 2.576005 12 H 3.417321 3.914376 3.433380 2.160308 1.088020 13 H 2.157843 3.417545 3.880967 3.395034 2.158673 14 H 4.824623 4.543162 3.363825 2.185655 2.767514 15 S 4.592957 3.731237 2.540332 2.540323 3.731221 16 O 4.491105 3.877134 3.069869 3.069858 3.877113 17 O 5.998010 5.036918 3.801635 3.801624 5.036897 18 H 4.905753 4.255846 2.907647 2.176813 3.276365 19 H 4.518885 3.276371 2.176812 2.907641 4.255841 6 7 8 9 10 6 C 0.000000 7 H 4.824627 0.000000 8 H 2.157842 4.819099 0.000000 9 H 3.417321 2.635979 2.486877 0.000000 10 C 4.244534 1.099087 4.698742 2.859303 0.000000 11 C 3.805793 3.580679 5.325241 4.563370 2.528560 12 H 2.165785 5.470216 4.313771 5.002347 4.563361 13 H 1.089512 5.884782 2.483647 4.313772 5.325241 14 H 4.106278 4.592841 5.884778 5.470224 3.580680 15 S 4.592951 2.502839 5.558626 4.266960 1.820838 16 O 4.491097 3.078713 5.322949 4.392282 2.737632 17 O 5.998002 3.201164 6.960769 5.447361 2.709886 18 H 4.518881 3.876551 5.989787 5.026185 2.797192 19 H 4.905754 1.743303 5.421680 3.493576 1.106373 11 12 13 14 15 11 C 0.000000 12 H 2.859288 0.000000 13 H 4.698734 2.486878 0.000000 14 H 1.099088 2.635954 4.819084 0.000000 15 S 1.820828 4.266934 5.558617 2.502830 0.000000 16 O 2.737621 4.392248 5.322936 3.078698 1.446422 17 O 2.709868 5.447325 6.960756 3.201141 1.443049 18 H 1.106373 3.493564 5.421673 1.743303 2.443371 19 H 2.797190 5.026177 5.989788 3.876551 2.443377 16 17 18 19 16 O 0.000000 17 O 2.445479 0.000000 18 H 3.650922 2.884050 0.000000 19 H 3.650930 2.884065 2.610267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489757 0.7449023 0.6800220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4494829287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000016 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786739169934E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000774579 0.000102673 -0.003574934 2 6 -0.000612694 -0.000438187 -0.000352347 3 6 -0.002538339 -0.000234028 0.006336376 4 6 -0.002537685 0.000235393 0.006335822 5 6 -0.000611697 0.000438530 -0.000352419 6 6 0.000774968 -0.000103178 -0.003574611 7 1 -0.000166495 0.000111886 0.001569400 8 1 0.000176530 0.000010780 -0.000526749 9 1 0.000035176 -0.000032863 -0.000197391 10 6 -0.002093884 -0.002683357 0.007923460 11 6 -0.002092883 0.002684963 0.007921917 12 1 0.000035314 0.000032883 -0.000197397 13 1 0.000176575 -0.000010885 -0.000526676 14 1 -0.000166433 -0.000111702 0.001569278 15 16 0.002431956 -0.000001071 -0.010886383 16 8 0.004186290 -0.000000824 -0.006442935 17 8 0.002004586 -0.000001098 -0.006447991 18 1 0.000112103 0.001250372 0.000711695 19 1 0.000112033 -0.001250286 0.000711886 ------------------------------------------------------------------- Cartesian Forces: Max 0.010886383 RMS 0.002988544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000108 at pt 32 Maximum DWI gradient std dev = 0.004199407 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12799 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.913401 -0.698214 0.391266 2 6 0 1.818431 -1.413868 -0.117517 3 6 0 0.698856 -0.712133 -0.555700 4 6 0 0.698842 0.712094 -0.555745 5 6 0 1.818398 1.413883 -0.117602 6 6 0 2.913384 0.698286 0.391224 7 1 0 -0.792679 -2.295904 -0.346527 8 1 0 3.761271 -1.241548 0.807203 9 1 0 1.824475 -2.501833 -0.112770 10 6 0 -0.679195 -1.269323 -0.724801 11 6 0 -0.679215 1.269257 -0.724886 12 1 0 1.824414 2.501849 -0.112920 13 1 0 3.761242 1.241666 0.807129 14 1 0 -0.792711 2.295862 -0.346681 15 16 0 -1.621205 -0.000006 0.163043 16 8 0 -1.355864 0.000047 1.584452 17 8 0 -3.012342 -0.000019 -0.218423 18 1 0 -0.989016 1.330203 -1.785132 19 1 0 -0.988997 -1.330344 -1.785042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403559 0.000000 3 C 2.408556 1.392079 0.000000 4 C 2.791069 2.442384 1.424227 0.000000 5 C 2.432884 2.827750 2.442385 1.392078 0.000000 6 C 1.396500 2.432886 2.791072 2.408555 1.403558 7 H 4.102679 2.765561 2.185580 3.363995 4.542317 8 H 1.089542 2.158571 3.393548 3.879796 3.417796 9 H 2.166300 1.087993 2.160146 3.434036 3.915723 10 C 3.805065 2.574456 1.496022 2.419418 3.715677 11 C 4.245423 3.715681 2.419423 1.496021 2.574448 12 H 3.417674 3.915724 3.434037 2.160145 1.087993 13 H 2.157524 3.417798 3.879799 3.393547 2.158570 14 H 4.821236 4.542320 3.364000 2.185580 2.765548 15 S 4.593717 3.729453 2.531087 2.531080 3.729439 16 O 4.487525 3.869367 3.051118 3.051110 3.869349 17 O 5.997801 5.034433 3.793923 3.793913 5.034415 18 H 4.907142 4.265282 2.920882 2.177686 3.266380 19 H 4.512717 3.266385 2.177686 2.920878 4.265279 6 7 8 9 10 6 C 0.000000 7 H 4.821240 0.000000 8 H 2.157524 4.814688 0.000000 9 H 3.417674 2.635629 2.487137 0.000000 10 C 4.245424 1.099926 4.697398 2.856926 0.000000 11 C 3.805059 3.586976 5.326289 4.567742 2.538580 12 H 2.166300 5.470117 4.314054 5.003682 4.567734 13 H 1.089542 5.880775 2.483215 4.314055 5.326289 14 H 4.102669 4.591766 5.880772 5.470124 3.586977 15 S 4.593711 2.493444 5.561243 4.267074 1.812958 16 O 4.487517 3.052417 5.322664 4.387997 2.720631 17 O 5.997794 3.195998 6.962409 5.446561 2.703909 18 H 4.512713 3.905993 5.991606 5.039547 2.824505 19 H 4.907143 1.743610 5.412270 3.476278 1.106261 11 12 13 14 15 11 C 0.000000 12 H 2.856911 0.000000 13 H 4.697391 2.487137 0.000000 14 H 1.099927 2.635606 4.814675 0.000000 15 S 1.812951 4.267051 5.561235 2.493438 0.000000 16 O 2.720622 4.387966 5.322651 3.052406 1.445963 17 O 2.703895 5.446529 6.962397 3.195979 1.442490 18 H 1.106261 3.476268 5.412264 1.743609 2.442234 19 H 2.824503 5.039541 5.991607 3.905993 2.442238 16 17 18 19 16 O 0.000000 17 O 2.448322 0.000000 18 H 3.641152 2.884079 0.000000 19 H 3.641157 2.884092 2.660547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591617 0.7468281 0.6798744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6407810699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801455445781E-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=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001012236 0.000064242 -0.003472913 2 6 -0.000408647 -0.000306933 -0.000057949 3 6 -0.002041630 -0.000175632 0.005483457 4 6 -0.002041139 0.000176825 0.005483068 5 6 -0.000407777 0.000307231 -0.000058061 6 6 0.001012591 -0.000064745 -0.003472686 7 1 -0.000048589 0.000075158 0.001312103 8 1 0.000203973 0.000012911 -0.000540125 9 1 0.000027785 -0.000021654 -0.000138104 10 6 -0.001178859 -0.002927609 0.006496523 11 6 -0.001178320 0.002928713 0.006495451 12 1 0.000027913 0.000021671 -0.000138118 13 1 0.000204017 -0.000013010 -0.000540069 14 1 -0.000048565 -0.000075008 0.001312006 15 16 0.000213122 -0.000000525 -0.008110077 16 8 0.003247167 -0.000000675 -0.004865799 17 8 0.001130921 -0.000001007 -0.006446095 18 1 0.000136920 0.001106117 0.000628616 19 1 0.000136882 -0.001106069 0.000628772 ------------------------------------------------------------------- Cartesian Forces: Max 0.008110077 RMS 0.002477513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005020873 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 = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 5.37198 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915807 -0.698078 0.384113 2 6 0 1.817805 -1.414414 -0.117402 3 6 0 0.695073 -0.712410 -0.545062 4 6 0 0.695060 0.712374 -0.545108 5 6 0 1.817774 1.414430 -0.117487 6 6 0 2.915791 0.698149 0.384072 7 1 0 -0.793140 -2.295873 -0.316030 8 1 0 3.766806 -1.241310 0.793806 9 1 0 1.825125 -2.502358 -0.115433 10 6 0 -0.681018 -1.275137 -0.712252 11 6 0 -0.681037 1.275073 -0.712338 12 1 0 1.825068 2.502374 -0.115584 13 1 0 3.766777 1.241426 0.793733 14 1 0 -0.793172 2.295834 -0.316186 15 16 0 -1.621623 -0.000006 0.157530 16 8 0 -1.351666 0.000046 1.577814 17 8 0 -3.011066 -0.000020 -0.228417 18 1 0 -0.986010 1.355751 -1.772406 19 1 0 -0.985991 -1.355890 -1.772314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403661 0.000000 3 C 2.407329 1.391485 0.000000 4 C 2.790079 2.442687 1.424784 0.000000 5 C 2.433099 2.828845 2.442689 1.391485 0.000000 6 C 1.396227 2.433100 2.790082 2.407327 1.403660 7 H 4.098711 2.762870 2.185082 3.364040 4.541215 8 H 1.089564 2.158441 3.392322 3.878814 3.417914 9 H 2.166693 1.087970 2.159980 3.434555 3.916796 10 C 3.804229 2.572423 1.496075 2.423165 3.719069 11 C 4.246506 3.719072 2.423169 1.496074 2.572416 12 H 3.417938 3.916796 3.434557 2.159979 1.087970 13 H 2.157224 3.417916 3.878817 3.392321 2.158441 14 H 4.817722 4.541218 3.364044 2.185082 2.762859 15 S 4.596402 3.729049 2.523536 2.523530 3.729037 16 O 4.485936 3.862642 3.033701 3.033694 3.862626 17 O 5.999191 5.032974 3.787246 3.787238 5.032958 18 H 4.908458 4.274837 2.934230 2.178575 3.256287 19 H 4.506320 3.256291 2.178575 2.934226 4.274836 6 7 8 9 10 6 C 0.000000 7 H 4.817725 0.000000 8 H 2.157223 4.810087 0.000000 9 H 3.417939 2.634043 2.487385 0.000000 10 C 4.246507 1.100665 4.696008 2.853597 0.000000 11 C 3.804225 3.594618 5.327660 4.572322 2.550210 12 H 2.166693 5.469768 4.314222 5.004732 4.572315 13 H 1.089564 5.876810 2.482736 4.314222 5.327660 14 H 4.098703 4.591707 5.876808 5.469774 3.594619 15 S 4.596398 2.486292 5.566045 4.268061 1.807544 16 O 4.485929 3.028175 5.324885 4.384189 2.705599 17 O 5.999185 3.193401 6.966010 5.446394 2.699841 18 H 4.506317 3.936062 5.993282 5.053024 2.852809 19 H 4.908461 1.743996 5.402516 3.458615 1.106011 11 12 13 14 15 11 C 0.000000 12 H 2.853584 0.000000 13 H 4.696002 2.487385 0.000000 14 H 1.100666 2.634023 4.810076 0.000000 15 S 1.807540 4.268041 5.566037 2.486287 0.000000 16 O 2.705593 4.384162 5.324873 3.028167 1.445713 17 O 2.699829 5.446366 6.965999 3.193385 1.442049 18 H 1.106011 3.458607 5.402512 1.743995 2.442690 19 H 2.852808 5.053020 5.993285 3.936061 2.442692 16 17 18 19 16 O 0.000000 17 O 2.452770 0.000000 18 H 3.632577 2.884938 0.000000 19 H 3.632580 2.884948 2.711641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680802 0.7482772 0.6793489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7797753255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814006457379E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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= 42 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=5.58D-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 0.001256216 0.000041283 -0.003346969 2 6 -0.000196022 -0.000192238 0.000148653 3 6 -0.001563467 -0.000129744 0.004694411 4 6 -0.001563122 0.000130757 0.004694166 5 6 -0.000195294 0.000192488 0.000148508 6 6 0.001256514 -0.000041769 -0.003346818 7 1 0.000008487 0.000067050 0.001086675 8 1 0.000221299 0.000012677 -0.000536869 9 1 0.000022495 -0.000012893 -0.000078387 10 6 -0.000654752 -0.002690455 0.005434191 11 6 -0.000654497 0.002691265 0.005433465 12 1 0.000022609 0.000012907 -0.000078407 13 1 0.000221339 -0.000012769 -0.000536830 14 1 0.000008487 -0.000066926 0.001086599 15 16 -0.001126091 -0.000000230 -0.006075246 16 8 0.002089865 -0.000000529 -0.003619090 17 8 0.000556583 -0.000000897 -0.006220047 18 1 0.000144684 0.000937000 0.000555937 19 1 0.000144668 -0.000936976 0.000556059 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220047 RMS 0.002091169 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 = 0.005774296 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 5.61604 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.919178 -0.697962 0.376089 2 6 0 1.817581 -1.414807 -0.116867 3 6 0 0.691766 -0.712638 -0.534455 4 6 0 0.691754 0.712604 -0.534501 5 6 0 1.817551 1.414823 -0.116953 6 6 0 2.919163 0.698032 0.376048 7 1 0 -0.792610 -2.295836 -0.286509 8 1 0 3.773730 -1.241097 0.778492 9 1 0 1.825773 -2.502732 -0.116918 10 6 0 -0.682168 -1.281039 -0.699903 11 6 0 -0.682186 1.280977 -0.699991 12 1 0 1.825718 2.502748 -0.117070 13 1 0 3.773702 1.241210 0.778420 14 1 0 -0.792642 2.295801 -0.286667 15 16 0 -1.623042 -0.000007 0.152711 16 8 0 -1.349002 0.000046 1.572114 17 8 0 -3.010404 -0.000022 -0.239522 18 1 0 -0.982440 1.380595 -1.759482 19 1 0 -0.982422 -1.380734 -1.759387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403706 0.000000 3 C 2.406381 1.391000 0.000000 4 C 2.789316 2.442904 1.425242 0.000000 5 C 2.433214 2.829631 2.442906 1.390999 0.000000 6 C 1.395993 2.433216 2.789319 2.406380 1.403705 7 H 4.095071 2.760088 2.184346 3.363859 4.539899 8 H 1.089579 2.158324 3.391400 3.878076 3.417948 9 H 2.166977 1.087956 2.159802 3.434932 3.917564 10 C 3.803607 2.570324 1.496044 2.426856 3.722378 11 C 4.247819 3.722381 2.426859 1.496043 2.570318 12 H 3.418099 3.917564 3.434933 2.159801 1.087956 13 H 2.156958 3.417949 3.878078 3.391400 2.158324 14 H 4.814506 4.539902 3.363862 2.184345 2.760078 15 S 4.600956 3.729908 2.517613 2.517608 3.729898 16 O 4.487209 3.857682 3.018324 3.018319 3.857668 17 O 6.002169 5.032504 3.781649 3.781643 5.032491 18 H 4.909550 4.283990 2.947080 2.179385 3.246387 19 H 4.499880 3.246390 2.179385 2.947079 4.283991 6 7 8 9 10 6 C 0.000000 7 H 4.814507 0.000000 8 H 2.156958 4.806054 0.000000 9 H 3.418100 2.632013 2.487573 0.000000 10 C 4.247820 1.101319 4.694919 2.849942 0.000000 11 C 3.803603 3.602325 5.329348 4.576711 2.562016 12 H 2.166977 5.469073 4.314297 5.005480 4.576706 13 H 1.089579 5.873327 2.482307 4.314297 5.329348 14 H 4.095064 4.591636 5.873326 5.469079 3.602326 15 S 4.600952 2.480597 5.572885 4.269737 1.803674 16 O 4.487202 3.005848 5.330352 4.381315 2.692193 17 O 6.002164 3.192425 6.971448 5.446760 2.696969 18 H 4.499877 3.965076 5.994642 5.065995 2.880481 19 H 4.909553 1.744365 5.392709 3.441299 1.105712 11 12 13 14 15 11 C 0.000000 12 H 2.849931 0.000000 13 H 4.694914 2.487574 0.000000 14 H 1.101319 2.631996 4.806045 0.000000 15 S 1.803671 4.269720 5.572878 2.480594 0.000000 16 O 2.692190 4.381291 5.330341 3.005843 1.445614 17 O 2.696959 5.446736 6.971439 3.192412 1.441743 18 H 1.105712 3.441294 5.392705 1.744365 2.443954 19 H 2.880480 5.065994 5.994645 3.965076 2.443956 16 17 18 19 16 O 0.000000 17 O 2.458105 0.000000 18 H 3.624888 2.886004 0.000000 19 H 3.624890 2.886012 2.761329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763346 0.7491953 0.6784571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8744318961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000256 0.000000 0.000565 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824762728602E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001467062 0.000027204 -0.003212242 2 6 0.000008784 -0.000101007 0.000275665 3 6 -0.001137386 -0.000096397 0.004009925 4 6 -0.001137153 0.000097237 0.004009780 5 6 0.000009367 0.000101200 0.000275517 6 6 0.001467309 -0.000027655 -0.003212177 7 1 0.000029545 0.000069557 0.000893052 8 1 0.000229439 0.000011517 -0.000522696 9 1 0.000020854 -0.000006568 -0.000027684 10 6 -0.000353630 -0.002244895 0.004607986 11 6 -0.000353531 0.002245527 0.004607515 12 1 0.000020950 0.000006580 -0.000027707 13 1 0.000229476 -0.000011599 -0.000522675 14 1 0.000029537 -0.000069452 0.000892999 15 16 -0.001867941 -0.000000098 -0.004552001 16 8 0.000838979 -0.000000392 -0.002619273 17 8 0.000216368 -0.000000778 -0.005855232 18 1 0.000140987 0.000765741 0.000489576 19 1 0.000140985 -0.000765722 0.000489671 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855232 RMS 0.001790480 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 = 0.006349187 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.86009 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.923601 -0.697856 0.367187 2 6 0 1.817864 -1.415049 -0.115995 3 6 0 0.689046 -0.712822 -0.523945 4 6 0 0.689034 0.712790 -0.523991 5 6 0 1.817836 1.415066 -0.116081 6 6 0 2.923587 0.697926 0.367146 7 1 0 -0.791604 -2.295512 -0.258383 8 1 0 3.782005 -1.240935 0.761409 9 1 0 1.826521 -2.502965 -0.117173 10 6 0 -0.682828 -1.286549 -0.687723 11 6 0 -0.682846 1.286488 -0.687812 12 1 0 1.826469 2.502981 -0.117326 13 1 0 3.781979 1.241046 0.761338 14 1 0 -0.791636 2.295480 -0.258543 15 16 0 -1.625250 -0.000007 0.148554 16 8 0 -1.348569 0.000045 1.567435 17 8 0 -3.010178 -0.000023 -0.251526 18 1 0 -0.978474 1.403833 -1.746485 19 1 0 -0.978455 -1.403971 -1.746387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403739 0.000000 3 C 2.405738 1.390603 0.000000 4 C 2.788801 2.443035 1.425612 0.000000 5 C 2.433250 2.830115 2.443036 1.390603 0.000000 6 C 1.395782 2.433251 2.788803 2.405737 1.403739 7 H 4.092259 2.757682 2.183519 3.363438 4.538481 8 H 1.089589 2.158241 3.390787 3.877598 3.417937 9 H 2.167165 1.087951 2.159612 3.435179 3.918040 10 C 3.803383 2.568433 1.496003 2.430261 3.725429 11 C 4.249366 3.725430 2.430263 1.496002 2.568428 12 H 3.418159 3.918040 3.435180 2.159611 1.087951 13 H 2.156736 3.417938 3.877600 3.390786 2.158241 14 H 4.811921 4.538484 3.363441 2.183519 2.757675 15 S 4.607260 3.731939 2.513230 2.513227 3.731930 16 O 4.492115 3.855220 3.005648 3.005644 3.855208 17 O 6.006622 5.032957 3.777108 3.777103 5.032945 18 H 4.910284 4.292330 2.958961 2.180048 3.236926 19 H 4.493533 3.236928 2.180048 2.958961 4.292332 6 7 8 9 10 6 C 0.000000 7 H 4.811922 0.000000 8 H 2.156735 4.803125 0.000000 9 H 3.418160 2.630124 2.487679 0.000000 10 C 4.249367 1.101895 4.694337 2.846406 0.000000 11 C 3.803380 3.609288 5.331324 4.580666 2.573037 12 H 2.167165 5.468066 4.314303 5.005946 4.580662 13 H 1.089589 5.870667 2.481981 4.314303 5.331324 14 H 4.092255 4.590991 5.870667 5.468071 3.609288 15 S 4.607256 2.475865 5.581569 4.272018 1.800753 16 O 4.492109 2.985532 5.339709 4.379972 2.680349 17 O 6.006617 3.192395 6.978513 5.447607 2.694805 18 H 4.493530 3.991806 5.995539 5.077964 2.906292 19 H 4.910287 1.744682 5.383085 3.424911 1.105419 11 12 13 14 15 11 C 0.000000 12 H 2.846397 0.000000 13 H 4.694333 2.487679 0.000000 14 H 1.101895 2.630110 4.803118 0.000000 15 S 1.800750 4.272003 5.581563 2.475863 0.000000 16 O 2.680347 4.379952 5.339700 2.985530 1.445606 17 O 2.694796 5.447586 6.978505 3.192383 1.441557 18 H 1.105420 3.424908 5.383083 1.744681 2.445456 19 H 2.906292 5.077965 5.995543 3.991806 2.445457 16 17 18 19 16 O 0.000000 17 O 2.463648 0.000000 18 H 3.617963 2.886786 0.000000 19 H 3.617964 2.886793 2.807804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842570 0.7495448 0.6772136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9294675560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834051983657E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001620917 0.000017758 -0.003076469 2 6 0.000193172 -0.000034864 0.000335540 3 6 -0.000778813 -0.000072475 0.003444566 4 6 -0.000778662 0.000073157 0.003444498 5 6 0.000193622 0.000035011 0.000335395 6 6 0.001621122 -0.000018166 -0.003076477 7 1 0.000033889 0.000071422 0.000729883 8 1 0.000230066 0.000010357 -0.000502777 9 1 0.000023118 -0.000002129 0.000008599 10 6 -0.000164398 -0.001766936 0.003940474 11 6 -0.000164378 0.001767455 0.003940182 12 1 0.000023194 0.000002139 0.000008578 13 1 0.000230098 -0.000010426 -0.000502772 14 1 0.000033878 -0.000071336 0.000729853 15 16 -0.002234531 -0.000000046 -0.003380248 16 8 -0.000386327 -0.000000277 -0.001801526 17 8 0.000039873 -0.000000664 -0.005431307 18 1 0.000132079 0.000609043 0.000426968 19 1 0.000132081 -0.000609022 0.000427039 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431307 RMS 0.001561264 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 = 0.006618954 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.10408 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.929036 -0.697760 0.357482 2 6 0 1.818724 -1.415160 -0.114905 3 6 0 0.686979 -0.712967 -0.513604 4 6 0 0.686967 0.712937 -0.513651 5 6 0 1.818697 1.415177 -0.114991 6 6 0 2.929023 0.697827 0.357441 7 1 0 -0.790405 -2.294829 -0.232129 8 1 0 3.791473 -1.240833 0.742822 9 1 0 1.827504 -2.503079 -0.116380 10 6 0 -0.683077 -1.291387 -0.675808 11 6 0 -0.683095 1.291327 -0.675898 12 1 0 1.827455 2.503096 -0.116533 13 1 0 3.791448 1.240941 0.742751 14 1 0 -0.790438 2.294800 -0.232290 15 16 0 -1.628056 -0.000007 0.145070 16 8 0 -1.350901 0.000044 1.563895 17 8 0 -3.010215 -0.000025 -0.264173 18 1 0 -0.974223 1.424771 -1.733649 19 1 0 -0.974205 -1.424909 -1.733550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403782 0.000000 3 C 2.405378 1.390282 0.000000 4 C 2.788514 2.443086 1.425904 0.000000 5 C 2.433225 2.830337 2.443087 1.390282 0.000000 6 C 1.395587 2.433226 2.788515 2.405377 1.403782 7 H 4.090540 2.755923 2.182700 3.362817 4.537101 8 H 1.089593 2.158199 3.390448 3.877357 3.417905 9 H 2.167278 1.087955 2.159417 3.435317 3.918266 10 C 3.803609 2.566893 1.495972 2.433235 3.728120 11 C 4.251098 3.728121 2.433236 1.495972 2.566889 12 H 3.418135 3.918266 3.435318 2.159417 1.087955 13 H 2.156559 3.417906 3.877359 3.390447 2.158199 14 H 4.810169 4.537103 3.362820 2.182700 2.755918 15 S 4.615091 3.735042 2.510289 2.510286 3.735035 16 O 4.501136 3.855865 2.996221 2.996217 3.855854 17 O 6.012320 5.034237 3.773558 3.773554 5.034227 18 H 4.910539 4.299546 2.969516 2.180518 3.228088 19 H 4.487365 3.228089 2.180518 2.969517 4.299549 6 7 8 9 10 6 C 0.000000 7 H 4.810169 0.000000 8 H 2.156559 4.801567 0.000000 9 H 3.418135 2.628728 2.487704 0.000000 10 C 4.251099 1.102392 4.694323 2.843268 0.000000 11 C 3.803607 3.615102 5.333513 4.584068 2.582714 12 H 2.167279 5.466867 4.314263 5.006174 4.584065 13 H 1.089593 5.869023 2.481774 4.314263 5.333514 14 H 4.090536 4.589629 5.869025 5.466872 3.615103 15 S 4.615088 2.471871 5.591802 4.274882 1.798468 16 O 4.501131 2.967541 5.353312 4.380777 2.670216 17 O 6.012316 3.192915 6.986888 5.448912 2.693070 18 H 4.487363 4.015443 5.995850 5.088540 2.929387 19 H 4.910543 1.744938 5.373824 3.409876 1.105170 11 12 13 14 15 11 C 0.000000 12 H 2.843261 0.000000 13 H 4.694320 2.487704 0.000000 14 H 1.102392 2.628716 4.801562 0.000000 15 S 1.798466 4.274870 5.591797 2.471870 0.000000 16 O 2.670215 4.380759 5.353303 2.967541 1.445642 17 O 2.693064 5.448895 6.986881 3.192905 1.441472 18 H 1.105170 3.409875 5.373823 1.744937 2.446850 19 H 2.929387 5.088542 5.995854 4.015443 2.446851 16 17 18 19 16 O 0.000000 17 O 2.468837 0.000000 18 H 3.611860 2.886982 0.000000 19 H 3.611860 2.886988 2.849680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919114 0.7493168 0.6756490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9473531511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842200383906E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001711169 0.000010651 -0.002943156 2 6 0.000349072 0.000008321 0.000342722 3 6 -0.000491265 -0.000054635 0.002994812 4 6 -0.000491166 0.000055186 0.002994776 5 6 0.000349416 -0.000008211 0.000342594 6 6 0.001711336 -0.000011009 -0.002943207 7 1 0.000032381 0.000068476 0.000596774 8 1 0.000225142 0.000009553 -0.000480459 9 1 0.000028317 0.000000933 0.000029675 10 6 -0.000031048 -0.001343249 0.003399902 11 6 -0.000031056 0.001343686 0.003399738 12 1 0.000028376 -0.000000925 0.000029655 13 1 0.000225169 -0.000009613 -0.000480465 14 1 0.000032371 -0.000068409 0.000596761 15 16 -0.002376895 -0.000000037 -0.002468044 16 8 -0.001485757 -0.000000184 -0.001137738 17 8 -0.000029234 -0.000000560 -0.005011550 18 1 0.000121833 0.000476417 0.000368582 19 1 0.000121839 -0.000476391 0.000368630 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011550 RMS 0.001396870 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 = 0.006470262 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 = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.34803 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.935309 -0.697671 0.347152 2 6 0 1.820171 -1.415172 -0.113742 3 6 0 0.685577 -0.713075 -0.503520 4 6 0 0.685565 0.713047 -0.503566 5 6 0 1.820145 1.415189 -0.113829 6 6 0 2.935295 0.697738 0.347111 7 1 0 -0.789139 -2.293847 -0.208125 8 1 0 3.801837 -1.240783 0.723147 9 1 0 1.828836 -2.503103 -0.114890 10 6 0 -0.682948 -1.295437 -0.664298 11 6 0 -0.682967 1.295379 -0.664388 12 1 0 1.828790 2.503120 -0.115044 13 1 0 3.801813 1.240888 0.723076 14 1 0 -0.789172 2.293820 -0.208287 15 16 0 -1.631270 -0.000007 0.142272 16 8 0 -1.356201 0.000044 1.561552 17 8 0 -3.010356 -0.000026 -0.277180 18 1 0 -0.969783 1.443011 -1.721236 19 1 0 -0.969764 -1.443148 -1.721135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403839 0.000000 3 C 2.405239 1.390025 0.000000 4 C 2.788403 2.443073 1.426121 0.000000 5 C 2.433161 2.830361 2.443074 1.390025 0.000000 6 C 1.395409 2.433162 2.788404 2.405238 1.403838 7 H 4.089941 2.754900 2.181945 3.362060 4.535879 8 H 1.089594 2.158193 3.390320 3.877296 3.417868 9 H 2.167336 1.087966 2.159230 3.435368 3.918302 10 C 3.804226 2.565746 1.495947 2.435708 3.730414 11 C 4.252926 3.730415 2.435708 1.495946 2.565743 12 H 3.418051 3.918302 3.435369 2.159230 1.087966 13 H 2.156423 3.417869 3.877297 3.390319 2.158193 14 H 4.809292 4.535882 3.362062 2.181945 2.754896 15 S 4.624105 3.739074 2.508643 2.508640 3.739068 16 O 4.514269 3.859894 2.990303 2.990300 3.859884 17 O 6.018922 5.036202 3.770886 3.770883 5.036194 18 H 4.910243 4.305472 2.978549 2.180767 3.219973 19 H 4.481421 3.219974 2.180767 2.978551 4.305475 6 7 8 9 10 6 C 0.000000 7 H 4.809291 0.000000 8 H 2.156423 4.801383 0.000000 9 H 3.418052 2.627980 2.487668 0.000000 10 C 4.252926 1.102811 4.694815 2.840663 0.000000 11 C 3.804225 3.619667 5.335807 4.586891 2.590816 12 H 2.167336 5.465629 4.314196 5.006223 4.586888 13 H 1.089594 5.868418 2.481671 4.314196 5.335807 14 H 4.089939 4.587666 5.868420 5.465634 3.619668 15 S 4.624102 2.468535 5.603177 4.278312 1.796666 16 O 4.514264 2.952160 5.371026 4.384137 2.661944 17 O 6.018919 3.193773 6.996149 5.450643 2.691612 18 H 4.481420 4.035622 5.995508 5.097492 2.949320 19 H 4.910247 1.745140 5.365039 3.396423 1.104982 11 12 13 14 15 11 C 0.000000 12 H 2.840658 0.000000 13 H 4.694813 2.487668 0.000000 14 H 1.102811 2.627970 4.801379 0.000000 15 S 1.796665 4.278302 5.603172 2.468534 0.000000 16 O 2.661944 4.384122 5.371018 2.952161 1.445690 17 O 2.691606 5.450629 6.996143 3.193764 1.441464 18 H 1.104982 3.396424 5.365038 1.745139 2.447964 19 H 2.949321 5.097496 5.995512 4.035623 2.447964 16 17 18 19 16 O 0.000000 17 O 2.473290 0.000000 18 H 3.606684 2.886449 0.000000 19 H 3.606683 2.886454 2.886159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992114 0.7485515 0.6738192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9310850099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849516349263E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001744991 0.000005010 -0.002814434 2 6 0.000472663 0.000033296 0.000313179 3 6 -0.000270694 -0.000040714 0.002645683 4 6 -0.000270630 0.000041155 0.002645667 5 6 0.000472927 -0.000033213 0.000313060 6 6 0.001745128 -0.000005320 -0.002814509 7 1 0.000029793 0.000061571 0.000492814 8 1 0.000216767 0.000009025 -0.000457485 9 1 0.000034866 0.000002920 0.000038212 10 6 0.000068418 -0.001003524 0.002974549 11 6 0.000068397 0.001003896 0.002974476 12 1 0.000034911 -0.000002913 0.000038194 13 1 0.000216788 -0.000009077 -0.000457497 14 1 0.000029787 -0.000061519 0.000492813 15 16 -0.002393064 -0.000000035 -0.001762932 16 8 -0.002392902 -0.000000116 -0.000618549 17 8 -0.000032118 -0.000000472 -0.004637344 18 1 0.000111983 0.000371212 0.000317035 19 1 0.000111989 -0.000371183 0.000317066 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637344 RMS 0.001286988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005931281 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.59201 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.942163 -0.697593 0.336431 2 6 0 1.822149 -1.415119 -0.112644 3 6 0 0.684787 -0.713148 -0.493770 4 6 0 0.684776 0.713121 -0.493817 5 6 0 1.822124 1.415136 -0.112732 6 6 0 2.942151 0.697659 0.336390 7 1 0 -0.787847 -2.292666 -0.186460 8 1 0 3.812729 -1.240770 0.702876 9 1 0 1.830575 -2.503066 -0.113097 10 6 0 -0.682482 -1.298717 -0.653280 11 6 0 -0.682500 1.298660 -0.653371 12 1 0 1.830530 2.503084 -0.113251 13 1 0 3.812705 1.240874 0.702804 14 1 0 -0.787881 2.292641 -0.186622 15 16 0 -1.634722 -0.000007 0.140130 16 8 0 -1.364282 0.000044 1.560341 17 8 0 -3.010469 -0.000028 -0.290302 18 1 0 -0.965248 1.458536 -1.709409 19 1 0 -0.965229 -1.458672 -1.709306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403903 0.000000 3 C 2.405249 1.389825 0.000000 4 C 2.788409 2.443014 1.426269 0.000000 5 C 2.433077 2.830255 2.443014 1.389825 0.000000 6 C 1.395252 2.433077 2.788410 2.405249 1.403903 7 H 4.090312 2.754563 2.181277 3.361226 4.534885 8 H 1.089590 2.158212 3.390334 3.877352 3.417830 9 H 2.167357 1.087980 2.159062 3.435355 3.918212 10 C 3.805119 2.564959 1.495914 2.437686 3.732324 11 C 4.254753 3.732325 2.437687 1.495914 2.564956 12 H 3.417935 3.918212 3.435355 2.159062 1.087980 13 H 2.156323 3.417831 3.877353 3.390334 2.158212 14 H 4.809191 4.534888 3.361228 2.181277 2.754560 15 S 4.633902 3.743848 2.508092 2.508089 3.743843 16 O 4.531018 3.867157 2.987758 2.987755 3.867149 17 O 6.026046 5.038675 3.768933 3.768931 5.038669 18 H 4.909401 4.310120 2.986068 2.180799 3.212585 19 H 4.475712 3.212585 2.180800 2.986070 4.310123 6 7 8 9 10 6 C 0.000000 7 H 4.809189 0.000000 8 H 2.156323 4.802364 0.000000 9 H 3.417935 2.627886 2.487597 0.000000 10 C 4.254753 1.103159 4.695683 2.838610 0.000000 11 C 3.805118 3.623082 5.338089 4.589179 2.597376 12 H 2.167357 5.464474 4.314119 5.006150 4.589177 13 H 1.089590 5.868712 2.481645 4.314119 5.338089 14 H 4.090311 4.585307 5.868715 5.464478 3.623083 15 S 4.633899 2.465795 5.615238 4.282256 1.795246 16 O 4.531013 2.939406 5.392245 4.390109 2.655513 17 O 6.026043 3.194843 7.005846 5.452734 2.690329 18 H 4.475711 4.052451 5.994534 5.104814 2.966110 19 H 4.909404 1.745300 5.356770 3.384547 1.104863 11 12 13 14 15 11 C 0.000000 12 H 2.838606 0.000000 13 H 4.695681 2.487597 0.000000 14 H 1.103159 2.627878 4.802362 0.000000 15 S 1.795245 4.282247 5.615234 2.465794 0.000000 16 O 2.655513 4.390096 5.392238 2.939408 1.445730 17 O 2.690325 5.452723 7.005841 3.194836 1.441510 18 H 1.104863 3.384549 5.356770 1.745300 2.448742 19 H 2.966111 5.104818 5.994537 4.052453 2.448743 16 17 18 19 16 O 0.000000 17 O 2.476855 0.000000 18 H 3.602456 2.885170 0.000000 19 H 3.602456 2.885174 2.917208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060532 0.7473365 0.6717980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8856799731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856255479345E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001736504 0.000000764 -0.002692112 2 6 0.000564069 0.000045859 0.000262460 3 6 -0.000108100 -0.000029716 0.002377023 4 6 -0.000108058 0.000030072 0.002377017 5 6 0.000564272 -0.000045799 0.000262353 6 6 0.001736616 -0.000001031 -0.002692197 7 1 0.000027782 0.000053525 0.000415042 8 1 0.000206752 0.000008569 -0.000434810 9 1 0.000041288 0.000004040 0.000038319 10 6 0.000141911 -0.000748009 0.002652374 11 6 0.000141890 0.000748332 0.002652359 12 1 0.000041322 -0.000004034 0.000038302 13 1 0.000206769 -0.000008614 -0.000434825 14 1 0.000027779 -0.000053485 0.000415051 15 16 -0.002344053 -0.000000035 -0.001226764 16 8 -0.003085264 -0.000000071 -0.000232995 17 8 0.000002245 -0.000000399 -0.004326487 18 1 0.000103136 0.000292134 0.000274936 19 1 0.000103141 -0.000292103 0.000274955 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326487 RMS 0.001216242 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 = 0.005221144 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 6.83607 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.949349 -0.697527 0.325533 2 6 0 1.824564 -1.415028 -0.111710 3 6 0 0.684513 -0.713190 -0.484392 4 6 0 0.684502 0.713164 -0.484439 5 6 0 1.824540 1.415046 -0.111797 6 6 0 2.949337 0.697591 0.325491 7 1 0 -0.786530 -2.291372 -0.166901 8 1 0 3.823815 -1.240783 0.682431 9 1 0 1.832708 -2.502993 -0.111318 10 6 0 -0.681735 -1.301331 -0.642747 11 6 0 -0.681753 1.301275 -0.642837 12 1 0 1.832664 2.503011 -0.111473 13 1 0 3.823793 1.240885 0.682358 14 1 0 -0.786564 2.291349 -0.167063 15 16 0 -1.638283 -0.000007 0.138569 16 8 0 -1.374692 0.000043 1.560090 17 8 0 -3.010462 -0.000029 -0.303381 18 1 0 -0.960705 1.471669 -1.698182 19 1 0 -0.960686 -1.471803 -1.698079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403969 0.000000 3 C 2.405350 1.389672 0.000000 4 C 2.788483 2.442923 1.426354 0.000000 5 C 2.432985 2.830074 2.442924 1.389671 0.000000 6 C 1.395118 2.432985 2.788484 2.405349 1.403969 7 H 4.091409 2.754785 2.180694 3.360358 4.534122 8 H 1.089585 2.158246 3.390435 3.877471 3.417796 9 H 2.167356 1.087995 2.158919 3.435297 3.918047 10 C 3.806168 2.564462 1.495867 2.439233 3.733902 11 C 4.256507 3.733903 2.439233 1.495867 2.564460 12 H 3.417806 3.918047 3.435297 2.158919 1.087995 13 H 2.156250 3.417796 3.877472 3.390435 2.158246 14 H 4.809685 4.534124 3.360360 2.180694 2.754782 15 S 4.644121 3.749165 2.508404 2.508402 3.749160 16 O 4.550612 3.877187 2.988132 2.988130 3.877180 17 O 6.033356 5.041472 3.767519 3.767517 5.041466 18 H 4.908091 4.313657 2.992263 2.180644 3.205841 19 H 4.470222 3.205840 2.180644 2.992265 4.313661 6 7 8 9 10 6 C 0.000000 7 H 4.809683 0.000000 8 H 2.156250 4.804205 0.000000 9 H 3.417806 2.628360 2.487513 0.000000 10 C 4.256507 1.103446 4.696780 2.837046 0.000000 11 C 3.806167 3.625550 5.340276 4.591022 2.602606 12 H 2.167356 5.463456 4.314042 5.006003 4.591021 13 H 1.089585 5.869681 2.481668 4.314042 5.340275 14 H 4.091409 4.582721 5.869684 5.463461 3.625550 15 S 4.644119 2.463565 5.627596 4.286625 1.794125 16 O 4.550608 2.928996 5.416126 4.398432 2.650708 17 O 6.033353 3.196053 7.015600 5.455090 2.689150 18 H 4.470221 4.066403 5.993025 5.110697 2.980150 19 H 4.908094 1.745431 5.348986 3.374050 1.104808 11 12 13 14 15 11 C 0.000000 12 H 2.837043 0.000000 13 H 4.696779 2.487513 0.000000 14 H 1.103446 2.628354 4.804204 0.000000 15 S 1.794124 4.286618 5.627592 2.463564 0.000000 16 O 2.650709 4.398420 5.416119 2.928999 1.445753 17 O 2.689146 5.455081 7.015596 3.196047 1.441594 18 H 1.104808 3.374052 5.348986 1.745431 2.449203 19 H 2.980152 5.110702 5.993029 4.066404 2.449203 16 17 18 19 16 O 0.000000 17 O 2.479569 0.000000 18 H 3.599083 2.883204 0.000000 19 H 3.599083 2.883207 2.943472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123913 0.7457822 0.6696584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8175275708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862599680799E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001699940 -0.000002348 -0.002577645 2 6 0.000626821 0.000051171 0.000203418 3 6 0.000007870 -0.000021057 0.002168612 4 6 0.000007901 0.000021349 0.002168612 5 6 0.000626979 -0.000051125 0.000203317 6 6 0.001700031 0.000002115 -0.002577729 7 1 0.000026678 0.000046541 0.000358760 8 1 0.000196260 0.000008071 -0.000413098 9 1 0.000046674 0.000004544 0.000033780 10 6 0.000194147 -0.000564173 0.002415718 11 6 0.000194131 0.000564457 0.002415739 12 1 0.000046701 -0.000004539 0.000033766 13 1 0.000196274 -0.000008110 -0.000413112 14 1 0.000026678 -0.000046509 0.000358773 15 16 -0.002265426 -0.000000033 -0.000826421 16 8 -0.003577838 -0.000000044 0.000039217 17 8 0.000055352 -0.000000341 -0.004077808 18 1 0.000095412 0.000235071 0.000243045 19 1 0.000095417 -0.000235040 0.000243056 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077808 RMS 0.001169178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004581030 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 7.08022 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956671 -0.697471 0.314601 2 6 0 1.827312 -1.414917 -0.110987 3 6 0 0.684643 -0.713206 -0.475379 4 6 0 0.684632 0.713181 -0.475426 5 6 0 1.827289 1.414935 -0.111076 6 6 0 2.956659 0.697535 0.314559 7 1 0 -0.785173 -2.290016 -0.149027 8 1 0 3.834858 -1.240811 0.662092 9 1 0 1.835182 -2.502898 -0.109750 10 6 0 -0.680770 -1.303423 -0.632615 11 6 0 -0.680788 1.303368 -0.632705 12 1 0 1.835140 2.502916 -0.109906 13 1 0 3.834837 1.240910 0.662018 14 1 0 -0.785207 2.289994 -0.149188 15 16 0 -1.641868 -0.000007 0.137485 16 8 0 -1.386907 0.000043 1.560582 17 8 0 -3.010275 -0.000030 -0.316354 18 1 0 -0.956222 1.482900 -1.687457 19 1 0 -0.956203 -1.483033 -1.687354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404033 0.000000 3 C 2.405500 1.389558 0.000000 4 C 2.788592 2.442813 1.426387 0.000000 5 C 2.432892 2.829852 2.442813 1.389558 0.000000 6 C 1.395005 2.432893 2.788592 2.405499 1.404032 7 H 4.092988 2.755417 2.180182 3.359473 4.533548 8 H 1.089578 2.158288 3.390584 3.877622 3.417764 9 H 2.167343 1.088010 2.158801 3.435207 3.917841 10 C 3.807279 2.564176 1.495804 2.440435 3.735214 11 C 4.258152 3.735215 2.440435 1.495804 2.564175 12 H 3.417677 3.917841 3.435208 2.158801 1.088010 13 H 2.156199 3.417764 3.877623 3.390584 2.158288 14 H 4.810582 4.533551 3.359474 2.180183 2.755415 15 S 4.654502 3.754853 2.509365 2.509363 3.754849 16 O 4.572271 3.889404 2.990849 2.990847 3.889397 17 O 6.040611 5.044435 3.766474 3.766472 5.044431 18 H 4.906423 4.316325 2.997408 2.180342 3.199614 19 H 4.464920 3.199613 2.180342 2.997410 4.316329 6 7 8 9 10 6 C 0.000000 7 H 4.810580 0.000000 8 H 2.156199 4.806604 0.000000 9 H 3.417677 2.629282 2.487430 0.000000 10 C 4.258152 1.103686 4.697987 2.835867 0.000000 11 C 3.807278 3.627292 5.342322 4.592521 2.606791 12 H 2.167343 5.462579 4.313970 5.005814 4.592520 13 H 1.089578 5.871092 2.481721 4.313971 5.342322 14 H 4.092988 4.580010 5.871095 5.462582 3.627293 15 S 4.654501 2.461738 5.639977 4.291325 1.793225 16 O 4.572268 2.920482 5.441860 4.408694 2.647218 17 O 6.040609 3.197360 7.025151 5.457609 2.688020 18 H 4.464920 4.078102 5.991113 5.115436 2.992016 19 H 4.906426 1.745543 5.341613 3.364638 1.104806 11 12 13 14 15 11 C 0.000000 12 H 2.835865 0.000000 13 H 4.697986 2.487430 0.000000 14 H 1.103686 2.629277 4.806603 0.000000 15 S 1.793225 4.291319 5.639974 2.461738 0.000000 16 O 2.647219 4.408684 5.441854 2.920485 1.445756 17 O 2.688017 5.457601 7.025147 3.197355 1.441703 18 H 1.104806 3.364640 5.341614 1.745542 2.449395 19 H 2.992018 5.115440 5.991116 4.078103 2.449396 16 17 18 19 16 O 0.000000 17 O 2.481575 0.000000 18 H 3.596403 2.880649 0.000000 19 H 3.596402 2.880651 2.965933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182425 0.7439928 0.6674583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7329024959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868662236296E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001646367 -0.000004595 -0.002471686 2 6 0.000666073 0.000052811 0.000144596 3 6 0.000088547 -0.000014350 0.002003731 4 6 0.000088570 0.000014596 0.002003730 5 6 0.000666199 -0.000052776 0.000144505 6 6 0.001646440 0.000004389 -0.002471763 7 1 0.000026340 0.000041422 0.000318905 8 1 0.000185823 0.000007537 -0.000392800 9 1 0.000050686 0.000004687 0.000027280 10 6 0.000229622 -0.000435837 0.002244579 11 6 0.000229611 0.000436089 0.002244620 12 1 0.000050707 -0.000004683 0.000027267 13 1 0.000185834 -0.000007571 -0.000392814 14 1 0.000026341 -0.000041395 0.000318920 15 16 -0.002175545 -0.000000030 -0.000531673 16 8 -0.003905459 -0.000000029 0.000222467 17 8 0.000116477 -0.000000293 -0.003880279 18 1 0.000088683 0.000195055 0.000220205 19 1 0.000088687 -0.000195025 0.000220210 ------------------------------------------------------------------- Cartesian Forces: Max 0.003905459 RMS 0.001134409 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 = 0.004115259 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 7.32444 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.964002 -0.697425 0.303717 2 6 0 1.830299 -1.414795 -0.110491 3 6 0 0.685078 -0.713200 -0.466695 4 6 0 0.685067 0.713177 -0.466741 5 6 0 1.830277 1.414813 -0.110579 6 6 0 2.963990 0.697488 0.303675 7 1 0 -0.783761 -2.288617 -0.132379 8 1 0 3.845716 -1.240847 0.642002 9 1 0 1.837931 -2.502790 -0.108486 10 6 0 -0.679642 -1.305129 -0.622773 11 6 0 -0.679660 1.305076 -0.622863 12 1 0 1.837890 2.502809 -0.108643 13 1 0 3.845695 1.240945 0.641928 14 1 0 -0.783795 2.288596 -0.132539 15 16 0 -1.645430 -0.000007 0.136779 16 8 0 -1.400457 0.000043 1.561613 17 8 0 -3.009877 -0.000031 -0.329218 18 1 0 -0.951839 1.492735 -1.677086 19 1 0 -0.951819 -1.492867 -1.676982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404090 0.000000 3 C 2.405676 1.389478 0.000000 4 C 2.788718 2.442690 1.426377 0.000000 5 C 2.432802 2.829608 2.442691 1.389478 0.000000 6 C 1.394913 2.432802 2.788718 2.405676 1.404090 7 H 4.094850 2.756330 2.179723 3.358574 4.533107 8 H 1.089571 2.158335 3.390760 3.877786 3.417734 9 H 2.167323 1.088024 2.158707 3.435096 3.917612 10 C 3.808389 2.564033 1.495727 2.441380 3.736324 11 C 4.259675 3.736324 2.441380 1.495727 2.564032 12 H 3.417552 3.917612 3.435096 2.158707 1.088024 13 H 2.156166 3.417735 3.877786 3.390760 2.158335 14 H 4.811717 4.533110 3.358575 2.179724 2.756329 15 S 4.664882 3.760780 2.510795 2.510794 3.760776 16 O 4.595352 3.903266 2.995364 2.995362 3.903260 17 O 6.047660 5.047446 3.765661 3.765660 5.047442 18 H 4.904507 4.318362 3.001782 2.179933 3.193772 19 H 4.459770 3.193771 2.179933 3.001784 4.318365 6 7 8 9 10 6 C 0.000000 7 H 4.811715 0.000000 8 H 2.156165 4.809319 0.000000 9 H 3.417553 2.630535 2.487355 0.000000 10 C 4.259675 1.103891 4.699218 2.834970 0.000000 11 C 3.808388 3.628503 5.344215 4.593767 2.610205 12 H 2.167323 5.461810 4.313907 5.005599 4.593766 13 H 1.089571 5.872753 2.481792 4.313907 5.344215 14 H 4.094850 4.577213 5.872756 5.461814 3.628504 15 S 4.664880 2.460214 5.652223 4.296264 1.792487 16 O 4.595349 2.913398 5.468805 4.420471 2.644729 17 O 6.047659 3.198744 7.034348 5.460199 2.686904 18 H 4.459770 4.088153 5.988921 5.119330 3.002284 19 H 4.904510 1.745641 5.334562 3.356014 1.104845 11 12 13 14 15 11 C 0.000000 12 H 2.834968 0.000000 13 H 4.699218 2.487355 0.000000 14 H 1.103891 2.630530 4.809319 0.000000 15 S 1.792487 4.296258 5.652220 2.460214 0.000000 16 O 2.644730 4.420462 5.468800 2.913400 1.445741 17 O 2.686902 5.460193 7.034346 3.198740 1.441828 18 H 1.104845 3.356017 5.334562 1.745641 2.449378 19 H 3.002286 5.119335 5.988924 4.088154 2.449379 16 17 18 19 16 O 0.000000 17 O 2.483038 0.000000 18 H 3.594240 2.877607 0.000000 19 H 3.594240 2.877609 2.985602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236581 0.7420520 0.6652375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6370206523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874507347295E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001583298 -0.000006246 -0.002374109 2 6 0.000687108 0.000052815 0.000090650 3 6 0.000143553 -0.000009238 0.001869968 4 6 0.000143573 0.000009448 0.001869970 5 6 0.000687208 -0.000052787 0.000090565 6 6 0.001583358 0.000006061 -0.002374180 7 1 0.000026511 0.000038048 0.000291002 8 1 0.000175643 0.000007015 -0.000374127 9 1 0.000053341 0.000004655 0.000020408 10 6 0.000252523 -0.000347975 0.002120772 11 6 0.000252513 0.000348202 0.002120821 12 1 0.000053358 -0.000004652 0.000020396 13 1 0.000175652 -0.000007045 -0.000374140 14 1 0.000026512 -0.000038026 0.000291017 15 16 -0.002082920 -0.000000028 -0.000316707 16 8 -0.004106657 -0.000000022 0.000339552 17 8 0.000179910 -0.000000253 -0.003720619 18 1 0.000082757 0.000167517 0.000204379 19 1 0.000082760 -0.000167489 0.000204382 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106657 RMS 0.001105198 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 = 0.003813745 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.56870 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.971262 -0.697388 0.292914 2 6 0 1.833453 -1.414667 -0.110210 3 6 0 0.685736 -0.713177 -0.458294 4 6 0 0.685726 0.713155 -0.458341 5 6 0 1.833430 1.414685 -0.110299 6 6 0 2.971251 0.697450 0.292871 7 1 0 -0.782282 -2.287179 -0.116551 8 1 0 3.856316 -1.240889 0.622212 9 1 0 1.840887 -2.502675 -0.107551 10 6 0 -0.678395 -1.306564 -0.613115 11 6 0 -0.678414 1.306512 -0.613205 12 1 0 1.840847 2.502693 -0.107708 13 1 0 3.856295 1.240985 0.622137 14 1 0 -0.782316 2.287160 -0.116710 15 16 0 -1.648944 -0.000007 0.136362 16 8 0 -1.414974 0.000043 1.563016 17 8 0 -3.009252 -0.000031 -0.341995 18 1 0 -0.947577 1.501604 -1.666925 19 1 0 -0.947557 -1.501734 -1.666821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404139 0.000000 3 C 2.405866 1.389426 0.000000 4 C 2.788851 2.442560 1.426332 0.000000 5 C 2.432714 2.829352 2.442560 1.389426 0.000000 6 C 1.394839 2.432714 2.788852 2.405866 1.404139 7 H 4.096851 2.757424 2.179300 3.357658 4.532746 8 H 1.089564 2.158383 3.390951 3.877953 3.417705 9 H 2.167298 1.088037 2.158633 3.434969 3.917368 10 C 3.809460 2.563977 1.495638 2.442140 3.737284 11 C 4.261080 3.737284 2.442140 1.495638 2.563977 12 H 3.417435 3.917368 3.434969 2.158633 1.088037 13 H 2.156146 3.417706 3.877954 3.390951 2.158383 14 H 4.812969 4.532749 3.357660 2.179300 2.757423 15 S 4.675164 3.766849 2.512561 2.512560 3.766846 16 O 4.619377 3.918338 3.001227 3.001225 3.918332 17 O 6.054417 5.050417 3.764976 3.764975 5.050414 18 H 4.902431 4.319968 3.005621 2.179451 3.188203 19 H 4.454736 3.188202 2.179451 3.005623 4.319971 6 7 8 9 10 6 C 0.000000 7 H 4.812966 0.000000 8 H 2.156146 4.812181 0.000000 9 H 3.417435 2.632021 2.487290 0.000000 10 C 4.261080 1.104071 4.700420 2.834265 0.000000 11 C 3.809459 3.629334 5.345959 4.594830 2.613076 12 H 2.167298 5.461113 4.313851 5.005368 4.594830 13 H 1.089564 5.874521 2.481874 4.313851 5.345959 14 H 4.096852 4.574339 5.874524 5.461116 3.629335 15 S 4.675163 2.458907 5.664250 4.301368 1.791863 16 O 4.619374 2.907341 5.496501 4.433399 2.642975 17 O 6.054416 3.200197 7.043114 5.462787 2.685783 18 H 4.454736 4.097054 5.986552 5.122639 3.011442 19 H 4.902434 1.745730 5.327749 3.347928 1.104914 11 12 13 14 15 11 C 0.000000 12 H 2.834263 0.000000 13 H 4.700420 2.487291 0.000000 14 H 1.104071 2.632017 4.812181 0.000000 15 S 1.791863 4.301363 5.664248 2.458907 0.000000 16 O 2.642976 4.433390 5.496497 2.907343 1.445712 17 O 2.685781 5.462781 7.043111 3.200194 1.441965 18 H 1.104914 3.347931 5.327749 1.745730 2.449203 19 H 3.011443 5.122643 5.986554 4.097056 2.449203 16 17 18 19 16 O 0.000000 17 O 2.484107 0.000000 18 H 3.592445 2.874170 0.000000 19 H 3.592445 2.874172 3.003338 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286989 0.7400212 0.6630216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5338266014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880169735127E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001515551 -0.000007463 -0.002284279 2 6 0.000694491 0.000052173 0.000043525 3 6 0.000180299 -0.000005398 0.001758617 4 6 0.000180315 0.000005583 0.001758617 5 6 0.000694571 -0.000052152 0.000043449 6 6 0.001515600 0.000007296 -0.002284344 7 1 0.000026950 0.000036007 0.000271493 8 1 0.000165797 0.000006542 -0.000357079 9 1 0.000054821 0.000004553 0.000013982 10 6 0.000266339 -0.000288513 0.002029746 11 6 0.000266333 0.000288719 0.002029796 12 1 0.000054834 -0.000004551 0.000013971 13 1 0.000165804 -0.000006569 -0.000357090 14 1 0.000026951 -0.000035987 0.000271508 15 16 -0.001991136 -0.000000024 -0.000160809 16 8 -0.004215125 -0.000000020 0.000409005 17 8 0.000242651 -0.000000221 -0.003587234 18 1 0.000077475 0.000148789 0.000193563 19 1 0.000077478 -0.000148762 0.000193564 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215125 RMS 0.001078128 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 = 0.003630253 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.81298 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.978409 -0.697359 0.282199 2 6 0 1.836716 -1.414535 -0.110126 3 6 0 0.686558 -0.713140 -0.450133 4 6 0 0.686547 0.713119 -0.450179 5 6 0 1.836694 1.414553 -0.110215 6 6 0 2.978398 0.697420 0.282156 7 1 0 -0.780728 -2.285698 -0.101228 8 1 0 3.866625 -1.240934 0.602723 9 1 0 1.843992 -2.502555 -0.106930 10 6 0 -0.677063 -1.307815 -0.603553 11 6 0 -0.677081 1.307764 -0.603642 12 1 0 1.843953 2.502573 -0.107088 13 1 0 3.866605 1.241029 0.602647 14 1 0 -0.780762 2.285680 -0.101386 15 16 0 -1.652399 -0.000007 0.136166 16 8 0 -1.430188 0.000043 1.564660 17 8 0 -3.008392 -0.000032 -0.354712 18 1 0 -0.943443 1.509841 -1.656852 19 1 0 -0.943423 -1.509970 -1.656748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404181 0.000000 3 C 2.406063 1.389396 0.000000 4 C 2.788988 2.442424 1.426259 0.000000 5 C 2.432627 2.829088 2.442424 1.389396 0.000000 6 C 1.394779 2.432627 2.788989 2.406063 1.404181 7 H 4.098896 2.758626 2.178899 3.356720 4.532421 8 H 1.089558 2.158430 3.391150 3.878120 3.417676 9 H 2.167269 1.088049 2.158575 3.434830 3.917116 10 C 3.810471 2.563970 1.495539 2.442771 3.738134 11 C 4.262375 3.738134 2.442771 1.495539 2.563970 12 H 3.417324 3.917116 3.434830 2.158575 1.088049 13 H 2.156137 3.417676 3.878121 3.391150 2.158430 14 H 4.814252 4.532423 3.356721 2.178899 2.758625 15 S 4.685297 3.772992 2.514562 2.514561 3.772990 16 O 4.644007 3.934285 3.008095 3.008093 3.934281 17 O 6.060834 5.053287 3.764344 3.764343 5.053285 18 H 4.900263 4.321298 3.009106 2.178920 3.182817 19 H 4.449789 3.182816 2.178920 3.009109 4.321301 6 7 8 9 10 6 C 0.000000 7 H 4.814250 0.000000 8 H 2.156136 4.815078 0.000000 9 H 3.417324 2.633670 2.487235 0.000000 10 C 4.262375 1.104233 4.701561 2.833682 0.000000 11 C 3.810471 3.629894 5.347564 4.595766 2.615579 12 H 2.167269 5.460451 4.313801 5.005128 4.595765 13 H 1.089558 5.876304 2.481962 4.313801 5.347564 14 H 4.098897 4.571378 5.876306 5.460454 3.629895 15 S 4.685296 2.457753 5.676020 4.306575 1.791320 16 O 4.644005 2.901998 5.524634 4.447186 2.641749 17 O 6.060833 3.201719 7.051410 5.465313 2.684644 18 H 4.449788 4.105187 5.984078 5.125561 3.019865 19 H 4.900265 1.745814 5.321104 3.340186 1.105004 11 12 13 14 15 11 C 0.000000 12 H 2.833681 0.000000 13 H 4.701560 2.487235 0.000000 14 H 1.104233 2.633667 4.815078 0.000000 15 S 1.791320 4.306571 5.676018 2.457753 0.000000 16 O 2.641749 4.447179 5.524629 2.902000 1.445674 17 O 2.684643 5.465309 7.051408 3.201717 1.442109 18 H 1.105004 3.340189 5.321105 1.745813 2.448913 19 H 3.019866 5.125564 5.984081 4.105188 2.448913 16 17 18 19 16 O 0.000000 17 O 2.484898 0.000000 18 H 3.590898 2.870418 0.000000 19 H 3.590898 2.870419 3.019811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334209 0.7379434 0.6608265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4261635631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885668057535E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001446085 -0.000008418 -0.002201299 2 6 0.000691928 0.000051310 0.000003641 3 6 0.000204217 -0.000002543 0.001663675 4 6 0.000204229 0.000002706 0.001663674 5 6 0.000691994 -0.000051294 0.000003572 6 6 0.001446126 0.000008264 -0.002201357 7 1 0.000027500 0.000034914 0.000257707 8 1 0.000156339 0.000006129 -0.000341551 9 1 0.000055349 0.000004439 0.000008333 10 6 0.000273691 -0.000248541 0.001960707 11 6 0.000273686 0.000248732 0.001960755 12 1 0.000055360 -0.000004437 0.000008323 13 1 0.000156345 -0.000006155 -0.000341562 14 1 0.000027502 -0.000034896 0.000257721 15 16 -0.001901691 -0.000000021 -0.000048180 16 8 -0.004257296 -0.000000020 0.000444789 17 8 0.000303215 -0.000000195 -0.003471266 18 1 0.000072709 0.000136092 0.000186158 19 1 0.000072713 -0.000136068 0.000186159 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257296 RMS 0.001051679 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 = 0.003528888 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.05728 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.985418 -0.697336 0.271568 2 6 0 1.840046 -1.414399 -0.110216 3 6 0 0.687497 -0.713093 -0.442171 4 6 0 0.687487 0.713072 -0.442218 5 6 0 1.840024 1.414418 -0.110306 6 6 0 2.985407 0.697396 0.271525 7 1 0 -0.779098 -2.284167 -0.086175 8 1 0 3.876634 -1.240980 0.583509 9 1 0 1.847201 -2.502431 -0.106596 10 6 0 -0.675669 -1.308945 -0.594021 11 6 0 -0.675687 1.308894 -0.594111 12 1 0 1.847162 2.502449 -0.106754 13 1 0 3.876614 1.241074 0.583433 14 1 0 -0.779131 2.284150 -0.086333 15 16 0 -1.655788 -0.000007 0.136137 16 8 0 -1.445903 0.000043 1.566450 17 8 0 -3.007294 -0.000033 -0.367392 18 1 0 -0.939437 1.517690 -1.646776 19 1 0 -0.939417 -1.517818 -1.646672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404214 0.000000 3 C 2.406265 1.389386 0.000000 4 C 2.789126 2.442285 1.426165 0.000000 5 C 2.432541 2.828817 2.442285 1.389386 0.000000 6 C 1.394731 2.432541 2.789127 2.406265 1.404214 7 H 4.100926 2.759889 2.178511 3.355753 4.532098 8 H 1.089552 2.158476 3.391353 3.878285 3.417645 9 H 2.167236 1.088061 2.158530 3.434681 3.916857 10 C 3.811413 2.563983 1.495433 2.443315 3.738903 11 C 4.263572 3.738903 2.443315 1.495433 2.563983 12 H 3.417218 3.916857 3.434682 2.158530 1.088061 13 H 2.156136 3.417645 3.878285 3.391353 2.158476 14 H 4.815515 4.532100 3.355754 2.178511 2.759889 15 S 4.695253 3.779161 2.516728 2.516727 3.779159 16 O 4.669011 3.950864 3.015712 3.015711 3.950859 17 O 6.066885 5.056014 3.763712 3.763711 5.056012 18 H 4.898048 4.322464 3.012372 2.178361 3.177549 19 H 4.444903 3.177548 2.178361 3.012374 4.322467 6 7 8 9 10 6 C 0.000000 7 H 4.815513 0.000000 8 H 2.156136 4.817941 0.000000 9 H 3.417218 2.635432 2.487187 0.000000 10 C 4.263572 1.104384 4.702623 2.833172 0.000000 11 C 3.811412 3.630259 5.349045 4.596611 2.617839 12 H 2.167236 5.459795 4.313755 5.004880 4.596610 13 H 1.089552 5.878040 2.482055 4.313755 5.349044 14 H 4.100926 4.568317 5.878043 5.459797 3.630259 15 S 4.695252 2.456704 5.687518 4.311841 1.790833 16 O 4.669009 2.897139 5.552992 4.461613 2.640899 17 O 6.066884 3.203312 7.059223 5.467735 2.683484 18 H 4.444903 4.112822 5.981554 5.128244 3.027826 19 H 4.898050 1.745893 5.314574 3.332647 1.105109 11 12 13 14 15 11 C 0.000000 12 H 2.833171 0.000000 13 H 4.702622 2.487188 0.000000 14 H 1.104384 2.635429 4.817941 0.000000 15 S 1.790833 4.311838 5.687516 2.456704 0.000000 16 O 2.640899 4.461606 5.552988 2.897140 1.445630 17 O 2.683483 5.467732 7.059221 3.203310 1.442258 18 H 1.105109 3.332650 5.314575 1.745893 2.448539 19 H 3.027827 5.128247 5.981556 4.112823 2.448540 16 17 18 19 16 O 0.000000 17 O 2.485495 0.000000 18 H 3.589511 2.866416 0.000000 19 H 3.589510 2.866416 3.035508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378710 0.7358481 0.6586618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3160371566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891012687537E-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 0.001376756 -0.000009168 -0.002124239 2 6 0.000682228 0.000050391 -0.000029415 3 6 0.000219155 -0.000000450 0.001580997 4 6 0.000219166 0.000000597 0.001580995 5 6 0.000682282 -0.000050378 -0.000029476 6 6 0.001376790 0.000009025 -0.002124291 7 1 0.000028043 0.000034463 0.000247721 8 1 0.000147285 0.000005781 -0.000327367 9 1 0.000055140 0.000004326 0.000003560 10 6 0.000276516 -0.000221663 0.001905987 11 6 0.000276513 0.000221840 0.001906030 12 1 0.000055149 -0.000004325 0.000003551 13 1 0.000147290 -0.000005805 -0.000327376 14 1 0.000028045 -0.000034447 0.000247734 15 16 -0.001815105 -0.000000018 0.000033002 16 8 -0.004252766 -0.000000022 0.000457086 17 8 0.000360726 -0.000000173 -0.003366505 18 1 0.000068392 0.000127450 0.000181001 19 1 0.000068395 -0.000127427 0.000181002 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252766 RMS 0.001025279 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 = 0.003483905 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30159 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992276 -0.697318 0.261012 2 6 0 1.843413 -1.414262 -0.110458 3 6 0 0.688523 -0.713037 -0.434376 4 6 0 0.688513 0.713017 -0.434423 5 6 0 1.843391 1.414280 -0.110548 6 6 0 2.992265 0.697377 0.260968 7 1 0 -0.777392 -2.282579 -0.071229 8 1 0 3.886346 -1.241028 0.564541 9 1 0 1.850475 -2.502304 -0.106512 10 6 0 -0.674229 -1.309996 -0.584474 11 6 0 -0.674248 1.309947 -0.584564 12 1 0 1.850436 2.502322 -0.106672 13 1 0 3.886326 1.241121 0.564464 14 1 0 -0.777425 2.282563 -0.071386 15 16 0 -1.659111 -0.000007 0.136235 16 8 0 -1.461982 0.000043 1.568315 17 8 0 -3.005957 -0.000033 -0.380052 18 1 0 -0.935555 1.525324 -1.636633 19 1 0 -0.935534 -1.525450 -1.636529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404238 0.000000 3 C 2.406468 1.389392 0.000000 4 C 2.789265 2.442143 1.426054 0.000000 5 C 2.432455 2.828542 2.442143 1.389392 0.000000 6 C 1.394695 2.432455 2.789265 2.406468 1.404238 7 H 4.102905 2.761183 2.178128 3.354755 4.531756 8 H 1.089546 2.158520 3.391560 3.878447 3.417612 9 H 2.167201 1.088072 2.158495 3.434526 3.916593 10 C 3.812281 2.563998 1.495321 2.443801 3.739613 11 C 4.264681 3.739613 2.443801 1.495321 2.563998 12 H 3.417116 3.916593 3.434526 2.158495 1.088072 13 H 2.156143 3.417612 3.878448 3.391560 2.158520 14 H 4.816723 4.531758 3.354756 2.178129 2.761182 15 S 4.705020 3.785320 2.519006 2.519006 3.785318 16 O 4.694227 3.967893 3.023892 3.023891 3.967889 17 O 6.072558 5.058568 3.763045 3.763044 5.058566 18 H 4.895819 4.323545 3.015512 2.177785 3.172350 19 H 4.440063 3.172349 2.177785 3.015514 4.323547 6 7 8 9 10 6 C 0.000000 7 H 4.816721 0.000000 8 H 2.156143 4.820734 0.000000 9 H 3.417117 2.637272 2.487147 0.000000 10 C 4.264681 1.104527 4.703598 2.832698 0.000000 11 C 3.812281 3.630481 5.350414 4.597392 2.619943 12 H 2.167201 5.459122 4.313714 5.004626 4.597391 13 H 1.089546 5.879696 2.482149 4.313714 5.350413 14 H 4.102906 4.565142 5.879698 5.459125 3.630481 15 S 4.705019 2.455729 5.698742 4.317129 1.790387 16 O 4.694225 2.892599 5.581436 4.476511 2.640314 17 O 6.072558 3.204979 7.066552 5.470019 2.682302 18 H 4.440063 4.120149 5.979013 5.130791 3.035518 19 H 4.895821 1.745971 5.308119 3.325213 1.105223 11 12 13 14 15 11 C 0.000000 12 H 2.832697 0.000000 13 H 4.703598 2.487147 0.000000 14 H 1.104527 2.637270 4.820734 0.000000 15 S 1.790387 4.317126 5.698741 2.455729 0.000000 16 O 2.640314 4.476505 5.581432 2.892600 1.445584 17 O 2.682301 5.470016 7.066551 3.204977 1.442410 18 H 1.105223 3.325215 5.308120 1.745971 2.448107 19 H 3.035519 5.130794 5.979015 4.120150 2.448108 16 17 18 19 16 O 0.000000 17 O 2.485959 0.000000 18 H 3.588217 2.862215 0.000000 19 H 3.588216 2.862216 3.050774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420870 0.7337555 0.6565333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2048481580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896209830728E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001308672 -0.000009759 -0.002052209 2 6 0.000667510 0.000049465 -0.000056386 3 6 0.000227823 0.000001053 0.001507677 4 6 0.000227832 -0.000000918 0.001507675 5 6 0.000667554 -0.000049454 -0.000056442 6 6 0.001308701 0.000009625 -0.002052253 7 1 0.000028513 0.000034445 0.000240187 8 1 0.000138645 0.000005492 -0.000314344 9 1 0.000054380 0.000004221 -0.000000372 10 6 0.000276188 -0.000203446 0.001860314 11 6 0.000276185 0.000203613 0.001860352 12 1 0.000054387 -0.000004220 -0.000000380 13 1 0.000138649 -0.000005514 -0.000314352 14 1 0.000028515 -0.000034429 0.000240198 15 16 -0.001731569 -0.000000015 0.000091355 16 8 -0.004215662 -0.000000025 0.000453159 17 8 0.000414742 -0.000000155 -0.003268753 18 1 0.000064466 0.000121467 0.000177286 19 1 0.000064469 -0.000121446 0.000177288 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215662 RMS 0.000998781 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 = 0.003479611 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54590 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998978 -0.697304 0.250518 2 6 0 1.846793 -1.414123 -0.110832 3 6 0 0.689612 -0.712974 -0.426721 4 6 0 0.689602 0.712955 -0.426767 5 6 0 1.846772 1.414141 -0.110922 6 6 0 2.998967 0.697363 0.250475 7 1 0 -0.775613 -2.280926 -0.056277 8 1 0 3.895767 -1.241076 0.545784 9 1 0 1.853785 -2.502175 -0.106646 10 6 0 -0.672757 -1.311001 -0.574881 11 6 0 -0.672776 1.310952 -0.574970 12 1 0 1.853747 2.502194 -0.106805 13 1 0 3.895748 1.241167 0.545707 14 1 0 -0.775646 2.280912 -0.056434 15 16 0 -1.662365 -0.000007 0.136430 16 8 0 -1.478324 0.000043 1.570203 17 8 0 -3.004382 -0.000034 -0.392702 18 1 0 -0.931788 1.532860 -1.626377 19 1 0 -0.931767 -1.532985 -1.626272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404255 0.000000 3 C 2.406672 1.389411 0.000000 4 C 2.789402 2.442000 1.425929 0.000000 5 C 2.432369 2.828264 2.442000 1.389411 0.000000 6 C 1.394667 2.432369 2.789402 2.406672 1.404255 7 H 4.104817 2.762487 2.177748 3.353720 4.531381 8 H 1.089541 2.158561 3.391768 3.878607 3.417576 9 H 2.167162 1.088083 2.158469 3.434365 3.916325 10 C 3.813076 2.564002 1.495205 2.444249 3.740278 11 C 4.265712 3.740278 2.444249 1.495205 2.564002 12 H 3.417019 3.916325 3.434365 2.158469 1.088083 13 H 2.156155 3.417576 3.878607 3.391768 2.158561 14 H 4.817860 4.531382 3.353721 2.177748 2.762487 15 S 4.714590 3.791445 2.521360 2.521360 3.791443 16 O 4.719544 3.985241 3.032498 3.032497 3.985237 17 O 6.077849 5.060929 3.762318 3.762317 5.060927 18 H 4.893597 4.324592 3.018590 2.177203 3.167190 19 H 4.435252 3.167189 2.177203 3.018591 4.324595 6 7 8 9 10 6 C 0.000000 7 H 4.817858 0.000000 8 H 2.156155 4.823438 0.000000 9 H 3.417019 2.639171 2.487111 0.000000 10 C 4.265712 1.104665 4.704486 2.832236 0.000000 11 C 3.813076 3.630593 5.351684 4.598127 2.621953 12 H 2.167162 5.458418 4.313674 5.004369 4.598127 13 H 1.089541 5.881253 2.482244 4.313674 5.351683 14 H 4.104817 4.561838 5.881255 5.458420 3.630594 15 S 4.714589 2.454803 5.709698 4.322412 1.789970 16 O 4.719542 2.888263 5.609872 4.491756 2.639916 17 O 6.077848 3.206722 7.073401 5.472141 2.681100 18 H 4.435252 4.127296 5.976478 5.133275 3.043072 19 H 4.893598 1.746048 5.301710 3.317815 1.105345 11 12 13 14 15 11 C 0.000000 12 H 2.832235 0.000000 13 H 4.704486 2.487112 0.000000 14 H 1.104665 2.639169 4.823438 0.000000 15 S 1.789970 4.322409 5.709697 2.454803 0.000000 16 O 2.639916 4.491750 5.609869 2.888264 1.445536 17 O 2.681099 5.472139 7.073400 3.206721 1.442564 18 H 1.105345 3.317817 5.301710 1.746048 2.447634 19 H 3.043073 5.133278 5.976480 4.127297 2.447635 16 17 18 19 16 O 0.000000 17 O 2.486332 0.000000 18 H 3.586970 2.857860 0.000000 19 H 3.586970 2.857861 3.065845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460983 0.7316791 0.6544447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0935706752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901263610052E-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 0.001242469 -0.000010241 -0.001984419 2 6 0.000649365 0.000048548 -0.000078113 3 6 0.000232108 0.000002114 0.001441633 4 6 0.000232117 -0.000001990 0.001441632 5 6 0.000649402 -0.000048540 -0.000078163 6 6 0.001242494 0.000010115 -0.001984461 7 1 0.000028874 0.000034713 0.000234183 8 1 0.000130414 0.000005253 -0.000302309 9 1 0.000053217 0.000004125 -0.000003553 10 6 0.000273666 -0.000190863 0.001820147 11 6 0.000273663 0.000191019 0.001820179 12 1 0.000053223 -0.000004124 -0.000003561 13 1 0.000130417 -0.000005273 -0.000302316 14 1 0.000028876 -0.000034698 0.000234194 15 16 -0.001651139 -0.000000013 0.000133129 16 8 -0.004155997 -0.000000027 0.000438145 17 8 0.000465055 -0.000000139 -0.003175286 18 1 0.000060887 0.000117186 0.000174469 19 1 0.000060890 -0.000117166 0.000174470 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155997 RMS 0.000972212 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 = 0.003506491 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79021 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005521 -0.697294 0.240078 2 6 0 1.850169 -1.413982 -0.111319 3 6 0 0.690747 -0.712906 -0.419184 4 6 0 0.690737 0.712887 -0.419230 5 6 0 1.850148 1.414001 -0.111409 6 6 0 3.005511 0.697353 0.240034 7 1 0 -0.773766 -2.279204 -0.041247 8 1 0 3.904907 -1.241124 0.527209 9 1 0 1.857110 -2.502045 -0.106963 10 6 0 -0.671261 -1.311977 -0.565221 11 6 0 -0.671279 1.311930 -0.565309 12 1 0 1.857073 2.502063 -0.107124 13 1 0 3.904888 1.241214 0.527131 14 1 0 -0.773799 2.279191 -0.041403 15 16 0 -1.665552 -0.000007 0.136700 16 8 0 -1.494861 0.000043 1.572076 17 8 0 -3.002572 -0.000035 -0.405346 18 1 0 -0.928129 1.540378 -1.615979 19 1 0 -0.928108 -1.540502 -1.615874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.406876 1.389442 0.000000 4 C 2.789539 2.441857 1.425793 0.000000 5 C 2.432282 2.827983 2.441857 1.389442 0.000000 6 C 1.394647 2.432283 2.789539 2.406876 1.404265 7 H 4.106653 2.763794 2.177367 3.352648 4.530961 8 H 1.089537 2.158599 3.391976 3.878763 3.417537 9 H 2.167120 1.088093 2.158449 3.434199 3.916054 10 C 3.813800 2.563989 1.495085 2.444673 3.740909 11 C 4.266673 3.740910 2.444673 1.495085 2.563989 12 H 3.416925 3.916054 3.434199 2.158449 1.088093 13 H 2.156172 3.417537 3.878763 3.391976 2.158599 14 H 4.818917 4.530963 3.352649 2.177367 2.763793 15 S 4.723963 3.797517 2.523763 2.523762 3.797515 16 O 4.744886 4.002813 3.041429 3.041428 4.002809 17 O 6.082757 5.063081 3.761513 3.761513 5.063080 18 H 4.891393 4.325643 3.021649 2.176620 3.162044 19 H 4.430462 3.162043 2.176620 3.021651 4.325645 6 7 8 9 10 6 C 0.000000 7 H 4.818916 0.000000 8 H 2.156172 4.826048 0.000000 9 H 3.416925 2.641115 2.487080 0.000000 10 C 4.266672 1.104800 4.705288 2.831770 0.000000 11 C 3.813800 3.630618 5.352865 4.598830 2.623907 12 H 2.167120 5.457671 4.313636 5.004108 4.598829 13 H 1.089537 5.882705 2.482338 4.313636 5.352865 14 H 4.106654 4.558396 5.882707 5.457673 3.630618 15 S 4.723962 2.453913 5.720393 4.327669 1.789574 16 O 4.744884 2.884052 5.638239 4.507253 2.639650 17 O 6.082756 3.208544 7.079776 5.474084 2.679882 18 H 4.430462 4.134346 5.973964 5.135744 3.050575 19 H 4.891395 1.746125 5.295325 3.310410 1.105471 11 12 13 14 15 11 C 0.000000 12 H 2.831769 0.000000 13 H 4.705288 2.487080 0.000000 14 H 1.104800 2.641113 4.826049 0.000000 15 S 1.789574 4.327666 5.720391 2.453913 0.000000 16 O 2.639650 4.507247 5.638237 2.884053 1.445489 17 O 2.679881 5.474082 7.079776 3.208544 1.442718 18 H 1.105471 3.310412 5.295326 1.746125 2.447134 19 H 3.050575 5.135746 5.973966 4.134347 2.447134 16 17 18 19 16 O 0.000000 17 O 2.486642 0.000000 18 H 3.585737 2.853387 0.000000 19 H 3.585737 2.853387 3.080880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499281 0.7296278 0.6523979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9828800894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906177100939E-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 0.001178500 -0.000010620 -0.001920189 2 6 0.000628929 0.000047639 -0.000095423 3 6 0.000233341 0.000002823 0.001381351 4 6 0.000233347 -0.000002708 0.001381349 5 6 0.000628961 -0.000047634 -0.000095469 6 6 0.001178520 0.000010501 -0.001920227 7 1 0.000029114 0.000035166 0.000229093 8 1 0.000122579 0.000005055 -0.000291109 9 1 0.000051769 0.000004035 -0.000006089 10 6 0.000269627 -0.000181872 0.001783163 11 6 0.000269624 0.000182021 0.001783190 12 1 0.000051774 -0.000004035 -0.000006097 13 1 0.000122582 -0.000005074 -0.000291116 14 1 0.000029116 -0.000035151 0.000229103 15 16 -0.001573788 -0.000000010 0.000162833 16 8 -0.004080822 -0.000000029 0.000415661 17 8 0.000511598 -0.000000127 -0.003084395 18 1 0.000057614 0.000113960 0.000172184 19 1 0.000057617 -0.000113941 0.000172186 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080822 RMS 0.000945655 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 = 0.003556146 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03452 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.011907 -0.697288 0.229681 2 6 0 1.853528 -1.413841 -0.111903 3 6 0 0.691916 -0.712833 -0.411747 4 6 0 0.691906 0.712815 -0.411794 5 6 0 1.853507 1.413859 -0.111994 6 6 0 3.011897 0.697346 0.229637 7 1 0 -0.771858 -2.277408 -0.026092 8 1 0 3.913778 -1.241172 0.508788 9 1 0 1.860432 -2.501913 -0.107438 10 6 0 -0.669747 -1.312940 -0.555481 11 6 0 -0.669765 1.312893 -0.555570 12 1 0 1.860395 2.501932 -0.107599 13 1 0 3.913759 1.241261 0.508710 14 1 0 -0.771890 2.277396 -0.026246 15 16 0 -1.668673 -0.000007 0.137028 16 8 0 -1.511542 0.000043 1.573906 17 8 0 -3.000529 -0.000035 -0.417986 18 1 0 -0.924569 1.547928 -1.605420 19 1 0 -0.924548 -1.548051 -1.605315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404268 0.000000 3 C 2.407079 1.389482 0.000000 4 C 2.789675 2.441713 1.425648 0.000000 5 C 2.432195 2.827700 2.441713 1.389482 0.000000 6 C 1.394633 2.432195 2.789675 2.407079 1.404268 7 H 4.108415 2.765097 2.176984 3.351537 4.530494 8 H 1.089532 2.158634 3.392185 3.878916 3.417495 9 H 2.167076 1.088104 2.158435 3.434030 3.915781 10 C 3.814457 2.563954 1.494963 2.445082 3.741514 11 C 4.267570 3.741514 2.445082 1.494963 2.563953 12 H 3.416833 3.915781 3.434030 2.158435 1.088104 13 H 2.156192 3.417495 3.878916 3.392185 2.158634 14 H 4.819893 4.530495 3.351538 2.176984 2.765097 15 S 4.733140 3.803524 2.526194 2.526193 3.803522 16 O 4.770199 4.020536 3.050612 3.050611 4.020533 17 O 6.087283 5.065017 3.760621 3.760620 5.065016 18 H 4.889217 4.326719 3.024719 2.176040 3.156898 19 H 4.425685 3.156898 2.176040 3.024720 4.326721 6 7 8 9 10 6 C 0.000000 7 H 4.819891 0.000000 8 H 2.156192 4.828567 0.000000 9 H 3.416833 2.643098 2.487053 0.000000 10 C 4.267570 1.104934 4.706008 2.831290 0.000000 11 C 3.814457 3.630569 5.353968 4.599507 2.625833 12 H 2.167076 5.456875 4.313600 5.003845 4.599507 13 H 1.089532 5.884050 2.482433 4.313600 5.353967 14 H 4.108416 4.554804 5.884052 5.456877 3.630569 15 S 4.733140 2.453047 5.730833 4.332883 1.789194 16 O 4.770198 2.879914 5.666496 4.522931 2.639475 17 O 6.087283 3.210449 7.085687 5.475835 2.678650 18 H 4.425685 4.141352 5.971479 5.138229 3.058083 19 H 4.889218 1.746202 5.288951 3.302969 1.105600 11 12 13 14 15 11 C 0.000000 12 H 2.831290 0.000000 13 H 4.706008 2.487053 0.000000 14 H 1.104934 2.643097 4.828567 0.000000 15 S 1.789194 4.332881 5.730832 2.453047 0.000000 16 O 2.639475 4.522926 5.666494 2.879914 1.445444 17 O 2.678650 5.475834 7.085686 3.210448 1.442872 18 H 1.105600 3.302971 5.288952 1.746202 2.446614 19 H 3.058084 5.138232 5.971480 4.141353 2.446614 16 17 18 19 16 O 0.000000 17 O 2.486909 0.000000 18 H 3.584494 2.848824 0.000000 19 H 3.584494 2.848824 3.095979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535946 0.7276077 0.6503939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8732431181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910952842358E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-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 0.001116916 -0.000010927 -0.001858953 2 6 0.000607050 0.000046740 -0.000109056 3 6 0.000232435 0.000003267 0.001325698 4 6 0.000232441 -0.000003159 0.001325695 5 6 0.000607076 -0.000046735 -0.000109098 6 6 0.001116934 0.000010813 -0.001858989 7 1 0.000029231 0.000035735 0.000224515 8 1 0.000115122 0.000004891 -0.000280612 9 1 0.000050127 0.000003952 -0.000008086 10 6 0.000264535 -0.000175117 0.001747874 11 6 0.000264533 0.000175259 0.001747897 12 1 0.000050131 -0.000003951 -0.000008093 13 1 0.000115124 -0.000004909 -0.000280618 14 1 0.000029232 -0.000035721 0.000224524 15 16 -0.001499455 -0.000000009 0.000183712 16 8 -0.003995071 -0.000000030 0.000388248 17 8 0.000554413 -0.000000116 -0.002995053 18 1 0.000054612 0.000111362 0.000170196 19 1 0.000054614 -0.000111344 0.000170199 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995071 RMS 0.000919198 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 = 0.003628151 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.27883 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.018137 -0.697284 0.219320 2 6 0 1.856861 -1.413698 -0.112571 3 6 0 0.693111 -0.712757 -0.404397 4 6 0 0.693101 0.712739 -0.404444 5 6 0 1.856840 1.413717 -0.112662 6 6 0 3.018126 0.697341 0.219276 7 1 0 -0.769892 -2.275533 -0.010782 8 1 0 3.922387 -1.241219 0.490498 9 1 0 1.863737 -2.501781 -0.108045 10 6 0 -0.668219 -1.313896 -0.545656 11 6 0 -0.668238 1.313850 -0.545744 12 1 0 1.863700 2.501800 -0.108206 13 1 0 3.922368 1.241307 0.490420 14 1 0 -0.769925 2.275521 -0.010937 15 16 0 -1.671728 -0.000007 0.137401 16 8 0 -1.528329 0.000043 1.575672 17 8 0 -2.998255 -0.000036 -0.430621 18 1 0 -0.921102 1.555544 -1.594690 19 1 0 -0.921080 -1.555665 -1.594584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.407282 1.389531 0.000000 4 C 2.789810 2.441570 1.425496 0.000000 5 C 2.432107 2.827415 2.441570 1.389531 0.000000 6 C 1.394625 2.432107 2.789810 2.407282 1.404265 7 H 4.110106 2.766397 2.176598 3.350386 4.529974 8 H 1.089528 2.158666 3.392393 3.879067 3.417451 9 H 2.167029 1.088114 2.158425 3.433858 3.915507 10 C 3.815051 2.563894 1.494839 2.445482 3.742096 11 C 4.268412 3.742096 2.445482 1.494839 2.563894 12 H 3.416743 3.915507 3.433858 2.158425 1.088114 13 H 2.156216 3.417451 3.879067 3.392393 2.158666 14 H 4.820788 4.529975 3.350387 2.176598 2.766396 15 S 4.742123 3.809455 2.528640 2.528640 3.809454 16 O 4.795446 4.038358 3.059992 3.059991 4.038356 17 O 6.091432 5.066729 3.759633 3.759633 5.066729 18 H 4.887071 4.327835 3.027816 2.175467 3.151743 19 H 4.420916 3.151742 2.175467 3.027817 4.327837 6 7 8 9 10 6 C 0.000000 7 H 4.820787 0.000000 8 H 2.156216 4.831001 0.000000 9 H 3.416743 2.645118 2.487028 0.000000 10 C 4.268412 1.105066 4.706651 2.830791 0.000000 11 C 3.815051 3.630453 5.354999 4.600165 2.627746 12 H 2.167029 5.456025 4.313563 5.003581 4.600165 13 H 1.089528 5.885293 2.482526 4.313563 5.354998 14 H 4.110107 4.551054 5.885294 5.456026 3.630453 15 S 4.742123 2.452200 5.741028 4.338045 1.788827 16 O 4.795445 2.875814 5.694615 4.538737 2.639366 17 O 6.091431 3.212437 7.091141 5.477385 2.677411 18 H 4.420916 4.148346 5.969026 5.140752 3.065634 19 H 4.887072 1.746281 5.282577 3.295474 1.105732 11 12 13 14 15 11 C 0.000000 12 H 2.830791 0.000000 13 H 4.706651 2.487028 0.000000 14 H 1.105066 2.645117 4.831001 0.000000 15 S 1.788827 4.338043 5.741027 2.452200 0.000000 16 O 2.639366 4.538733 5.694612 2.875814 1.445401 17 O 2.677411 5.477384 7.091140 3.212437 1.443025 18 H 1.105732 3.295475 5.282578 1.746281 2.446082 19 H 3.065634 5.140754 5.969028 4.148347 2.446082 16 17 18 19 16 O 0.000000 17 O 2.487145 0.000000 18 H 3.583225 2.844196 0.000000 19 H 3.583225 2.844195 3.111209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571122 0.7256226 0.6484331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7649815302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915593091422E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001057758 -0.000011171 -0.001800242 2 6 0.000584328 0.000045846 -0.000119663 3 6 0.000230032 0.000003507 0.001273815 4 6 0.000230038 -0.000003405 0.001273812 5 6 0.000584350 -0.000045843 -0.000119701 6 6 0.001057773 0.000011062 -0.001800274 7 1 0.000029233 0.000036372 0.000220190 8 1 0.000108022 0.000004754 -0.000270705 9 1 0.000048356 0.000003871 -0.000009638 10 6 0.000258722 -0.000169712 0.001713359 11 6 0.000258720 0.000169848 0.001713379 12 1 0.000048360 -0.000003871 -0.000009644 13 1 0.000108024 -0.000004772 -0.000270710 14 1 0.000029234 -0.000036358 0.000220198 15 16 -0.001428042 -0.000000008 0.000198101 16 8 -0.003902194 -0.000000031 0.000357704 17 8 0.000593593 -0.000000107 -0.002906687 18 1 0.000051846 0.000109114 0.000168352 19 1 0.000051848 -0.000109097 0.000168355 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902194 RMS 0.000892918 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 = 0.003717381 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52314 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.024212 -0.697283 0.208988 2 6 0 1.860161 -1.413556 -0.113312 3 6 0 0.694325 -0.712678 -0.397122 4 6 0 0.694315 0.712661 -0.397169 5 6 0 1.860140 1.413574 -0.113403 6 6 0 3.024201 0.697339 0.208944 7 1 0 -0.767874 -2.273575 0.004696 8 1 0 3.930744 -1.241266 0.472321 9 1 0 1.867017 -2.501649 -0.108764 10 6 0 -0.666681 -1.314852 -0.535741 11 6 0 -0.666700 1.314806 -0.535829 12 1 0 1.866980 2.501668 -0.108926 13 1 0 3.930726 1.241353 0.472242 14 1 0 -0.767907 2.273565 0.004543 15 16 0 -1.674718 -0.000007 0.137811 16 8 0 -1.545196 0.000042 1.577357 17 8 0 -2.995753 -0.000036 -0.443247 18 1 0 -0.917719 1.563244 -1.583781 19 1 0 -0.917697 -1.563364 -1.583676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404257 0.000000 3 C 2.407484 1.389587 0.000000 4 C 2.789944 2.441428 1.425339 0.000000 5 C 2.432019 2.827130 2.441428 1.389587 0.000000 6 C 1.394622 2.432019 2.789944 2.407484 1.404257 7 H 4.111733 2.767694 2.176209 3.349194 4.529402 8 H 1.089524 2.158695 3.392601 3.879216 3.417404 9 H 2.166980 1.088124 2.158419 3.433685 3.915232 10 C 3.815587 2.563810 1.494713 2.445878 3.742660 11 C 4.269202 3.742660 2.445878 1.494713 2.563810 12 H 3.416656 3.915232 3.433685 2.158419 1.088124 13 H 2.156242 3.417404 3.879216 3.392601 2.158695 14 H 4.821607 4.529403 3.349194 2.176209 2.767694 15 S 4.750916 3.815305 2.531091 2.531090 3.815304 16 O 4.820600 4.056240 3.069527 3.069526 4.056237 17 O 6.095206 5.068214 3.758545 3.758545 5.068214 18 H 4.884958 4.328999 3.030951 2.174901 3.146572 19 H 4.416151 3.146571 2.174901 3.030952 4.329001 6 7 8 9 10 6 C 0.000000 7 H 4.821606 0.000000 8 H 2.156242 4.833358 0.000000 9 H 3.416656 2.647176 2.487005 0.000000 10 C 4.269201 1.105198 4.707220 2.830269 0.000000 11 C 3.815587 3.630273 5.355965 4.600808 2.629658 12 H 2.166980 5.455118 4.313528 5.003316 4.600807 13 H 1.089524 5.886438 2.482619 4.313528 5.355965 14 H 4.111733 4.547140 5.886440 5.455119 3.630274 15 S 4.750915 2.451367 5.750985 4.343144 1.788470 16 O 4.820599 2.871729 5.722576 4.554631 2.639302 17 O 6.095205 3.214510 7.096145 5.478729 2.676167 18 H 4.416150 4.155346 5.966609 5.143324 3.073246 19 H 4.884959 1.746360 5.276197 3.287913 1.105864 11 12 13 14 15 11 C 0.000000 12 H 2.830269 0.000000 13 H 4.707221 2.487005 0.000000 14 H 1.105198 2.647175 4.833358 0.000000 15 S 1.788470 4.343142 5.750984 2.451367 0.000000 16 O 2.639302 4.554627 5.722574 2.871729 1.445361 17 O 2.676167 5.478728 7.096145 3.214510 1.443177 18 H 1.105864 3.287915 5.276197 1.746360 2.445544 19 H 3.073247 5.143326 5.966610 4.155346 2.445544 16 17 18 19 16 O 0.000000 17 O 2.487359 0.000000 18 H 3.581916 2.839523 0.000000 19 H 3.581916 2.839522 3.126608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604924 0.7236748 0.6465156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6583162495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920099953304E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001000984 -0.000011382 -0.001743675 2 6 0.000561213 0.000044961 -0.000127790 3 6 0.000226567 0.000003603 0.001225042 4 6 0.000226570 -0.000003507 0.001225037 5 6 0.000561232 -0.000044959 -0.000127824 6 6 0.001000996 0.000011277 -0.001743700 7 1 0.000029130 0.000037043 0.000215961 8 1 0.000101257 0.000004640 -0.000261296 9 1 0.000046508 0.000003794 -0.000010828 10 6 0.000252418 -0.000165082 0.001679067 11 6 0.000252417 0.000165213 0.001679083 12 1 0.000046511 -0.000003794 -0.000010832 13 1 0.000101259 -0.000004657 -0.000261301 14 1 0.000029131 -0.000037029 0.000215968 15 16 -0.001359442 -0.000000008 0.000207679 16 8 -0.003804604 -0.000000031 0.000325295 17 8 0.000629278 -0.000000099 -0.002819003 18 1 0.000049286 0.000107038 0.000166557 19 1 0.000049288 -0.000107023 0.000166561 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804604 RMS 0.000866875 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 = 0.003822098 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.76745 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.030134 -0.697284 0.198680 2 6 0 1.863423 -1.413413 -0.114117 3 6 0 0.695554 -0.712597 -0.389913 4 6 0 0.695543 0.712580 -0.389959 5 6 0 1.863402 1.413432 -0.114209 6 6 0 3.030124 0.697340 0.198635 7 1 0 -0.765809 -2.271532 0.020353 8 1 0 3.938858 -1.241312 0.454239 9 1 0 1.870262 -2.501516 -0.109579 10 6 0 -0.665136 -1.315809 -0.525735 11 6 0 -0.665155 1.315764 -0.525823 12 1 0 1.870226 2.501535 -0.109741 13 1 0 3.938839 1.241398 0.454160 14 1 0 -0.765842 2.271523 0.020200 15 16 0 -1.677645 -0.000007 0.138250 16 8 0 -1.562124 0.000042 1.578950 17 8 0 -2.993025 -0.000036 -0.455862 18 1 0 -0.914414 1.571039 -1.572692 19 1 0 -0.914392 -1.571159 -1.572586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404243 0.000000 3 C 2.407684 1.389649 0.000000 4 C 2.790077 2.441286 1.425177 0.000000 5 C 2.431930 2.826844 2.441286 1.389649 0.000000 6 C 1.394624 2.431930 2.790077 2.407684 1.404243 7 H 4.113301 2.768991 2.175817 3.347960 4.528777 8 H 1.089521 2.158721 3.392809 3.879363 3.417355 9 H 2.166929 1.088134 2.158416 3.433510 3.914956 10 C 3.816068 2.563701 1.494587 2.446272 3.743209 11 C 4.269945 3.743209 2.446272 1.494586 2.563701 12 H 3.416570 3.914956 3.433510 2.158416 1.088134 13 H 2.156270 3.417355 3.879363 3.392809 2.158721 14 H 4.822355 4.528778 3.347961 2.175817 2.768991 15 S 4.759520 3.821068 2.533537 2.533537 3.821068 16 O 4.845642 4.074150 3.079185 3.079184 4.074148 17 O 6.098609 5.069468 3.757354 3.757354 5.069468 18 H 4.882879 4.330216 3.034132 2.174344 3.141381 19 H 4.411386 3.141380 2.174344 3.034133 4.330217 6 7 8 9 10 6 C 0.000000 7 H 4.822354 0.000000 8 H 2.156270 4.835649 0.000000 9 H 3.416570 2.649273 2.486984 0.000000 10 C 4.269945 1.105330 4.707723 2.829723 0.000000 11 C 3.816068 3.630032 5.356873 4.601437 2.631572 12 H 2.166929 5.454152 4.313492 5.003051 4.601437 13 H 1.089521 5.887494 2.482710 4.313492 5.356873 14 H 4.113302 4.543056 5.887495 5.454154 3.630033 15 S 4.759520 2.450545 5.760711 4.348173 1.788123 16 O 4.845641 2.867646 5.750368 4.570579 2.639270 17 O 6.098609 3.216670 7.100708 5.479861 2.674922 18 H 4.411386 4.162359 5.964228 5.145952 3.080933 19 H 4.882880 1.746441 5.269806 3.280283 1.105997 11 12 13 14 15 11 C 0.000000 12 H 2.829723 0.000000 13 H 4.707723 2.486984 0.000000 14 H 1.105330 2.649272 4.835649 0.000000 15 S 1.788123 4.348172 5.760710 2.450545 0.000000 16 O 2.639270 4.570576 5.750366 2.867646 1.445324 17 O 2.674922 5.479860 7.100707 3.216670 1.443328 18 H 1.105997 3.280284 5.269806 1.746441 2.445001 19 H 3.080934 5.145954 5.964229 4.162360 2.445001 16 17 18 19 16 O 0.000000 17 O 2.487557 0.000000 18 H 3.580559 2.834822 0.000000 19 H 3.580559 2.834822 3.142198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637446 0.7217659 0.6446412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5533988540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924475449546E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000946573 -0.000011481 -0.001688935 2 6 0.000537916 0.000044082 -0.000133913 3 6 0.000222396 0.000003507 0.001178869 4 6 0.000222400 -0.000003417 0.001178866 5 6 0.000537932 -0.000044081 -0.000133942 6 6 0.000946584 0.000011380 -0.001688958 7 1 0.000028936 0.000037724 0.000211732 8 1 0.000094807 0.000004543 -0.000252307 9 1 0.000044619 0.000003719 -0.000011722 10 6 0.000245778 -0.000160869 0.001644691 11 6 0.000245777 0.000160994 0.001644702 12 1 0.000044621 -0.000003719 -0.000011726 13 1 0.000094808 -0.000004559 -0.000252310 14 1 0.000028937 -0.000037710 0.000211738 15 16 -0.001293525 -0.000000006 0.000213688 16 8 -0.003703996 -0.000000031 0.000291915 17 8 0.000661624 -0.000000092 -0.002731897 18 1 0.000046907 0.000105026 0.000164753 19 1 0.000046909 -0.000105012 0.000164757 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703996 RMS 0.000841116 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 = 0.003940501 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01177 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.035907 -0.697287 0.188392 2 6 0 1.866641 -1.413270 -0.114978 3 6 0 0.696793 -0.712514 -0.382762 4 6 0 0.696783 0.712498 -0.382809 5 6 0 1.866621 1.413289 -0.115070 6 6 0 3.035897 0.697342 0.188347 7 1 0 -0.763702 -2.269401 0.036190 8 1 0 3.946734 -1.241357 0.436241 9 1 0 1.873468 -2.501383 -0.110475 10 6 0 -0.663585 -1.316769 -0.515638 11 6 0 -0.663604 1.316725 -0.515726 12 1 0 1.873431 2.501402 -0.110637 13 1 0 3.946715 1.241442 0.436162 14 1 0 -0.763734 2.269393 0.036037 15 16 0 -1.680509 -0.000007 0.138712 16 8 0 -1.579096 0.000042 1.580440 17 8 0 -2.990075 -0.000037 -0.468461 18 1 0 -0.911182 1.578936 -1.561420 19 1 0 -0.911160 -1.579054 -1.561314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404225 0.000000 3 C 2.407884 1.389717 0.000000 4 C 2.790209 2.441146 1.425012 0.000000 5 C 2.431841 2.826559 2.441146 1.389717 0.000000 6 C 1.394628 2.431841 2.790209 2.407884 1.404225 7 H 4.114819 2.770292 2.175423 3.346685 4.528099 8 H 1.089517 2.158745 3.393016 3.879507 3.417303 9 H 2.166876 1.088144 2.158416 3.433335 3.914681 10 C 3.816499 2.563569 1.494459 2.446665 3.743743 11 C 4.270645 3.743743 2.446665 1.494459 2.563569 12 H 3.416486 3.914681 3.433335 2.158416 1.088144 13 H 2.156300 3.417303 3.879507 3.393016 2.158745 14 H 4.823036 4.528100 3.346685 2.175423 2.770291 15 S 4.767940 3.826741 2.535974 2.535974 3.826740 16 O 4.870557 4.092066 3.088943 3.088942 4.092064 17 O 6.101645 5.070490 3.756057 3.756057 5.070490 18 H 4.880834 4.331488 3.037360 2.173796 3.136169 19 H 4.406622 3.136168 2.173796 3.037361 4.331489 6 7 8 9 10 6 C 0.000000 7 H 4.823035 0.000000 8 H 2.156300 4.837883 0.000000 9 H 3.416486 2.651413 2.486965 0.000000 10 C 4.270645 1.105462 4.708163 2.829153 0.000000 11 C 3.816499 3.629729 5.357727 4.602055 2.633493 12 H 2.166876 5.453127 4.313457 5.002786 4.602055 13 H 1.089517 5.888465 2.482799 4.313457 5.357727 14 H 4.114820 4.538795 5.888467 5.453128 3.629729 15 S 4.767939 2.449734 5.770211 4.353129 1.787783 16 O 4.870556 2.863556 5.777980 4.586559 2.639260 17 O 6.101645 3.218917 7.104835 5.480779 2.673680 18 H 4.406622 4.169389 5.961883 5.148642 3.088700 19 H 4.880835 1.746523 5.263402 3.272579 1.106130 11 12 13 14 15 11 C 0.000000 12 H 2.829153 0.000000 13 H 4.708164 2.486965 0.000000 14 H 1.105462 2.651412 4.837884 0.000000 15 S 1.787783 4.353127 5.770210 2.449734 0.000000 16 O 2.639260 4.586556 5.777979 2.863555 1.445290 17 O 2.673680 5.480779 7.104835 3.218917 1.443476 18 H 1.106130 3.272581 5.263402 1.746523 2.444458 19 H 3.088700 5.148644 5.961884 4.169390 2.444458 16 17 18 19 16 O 0.000000 17 O 2.487742 0.000000 18 H 3.579148 2.830108 0.000000 19 H 3.579148 2.830108 3.157989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668765 0.7198968 0.6428094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4503329726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928721555055E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-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=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000894364 -0.000011602 -0.001635788 2 6 0.000514791 0.000043210 -0.000138377 3 6 0.000217664 0.000003373 0.001134886 4 6 0.000217667 -0.000003287 0.001134883 5 6 0.000514804 -0.000043210 -0.000138403 6 6 0.000894372 0.000011506 -0.001635810 7 1 0.000028663 0.000038401 0.000207451 8 1 0.000088653 0.000004460 -0.000243676 9 1 0.000042715 0.000003646 -0.000012380 10 6 0.000238919 -0.000156848 0.001610069 11 6 0.000238917 0.000156969 0.001610078 12 1 0.000042717 -0.000003646 -0.000012385 13 1 0.000088654 -0.000004475 -0.000243680 14 1 0.000028664 -0.000038388 0.000207457 15 16 -0.001230173 -0.000000005 0.000217008 16 8 -0.003601560 -0.000000031 0.000258210 17 8 0.000690801 -0.000000086 -0.002645364 18 1 0.000044684 0.000103015 0.000162908 19 1 0.000044686 -0.000103000 0.000162912 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601560 RMS 0.000815675 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 = 0.004072357 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25608 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.041532 -0.697291 0.178119 2 6 0 1.869814 -1.413128 -0.115889 3 6 0 0.698040 -0.712430 -0.375664 4 6 0 0.698030 0.712414 -0.375711 5 6 0 1.869793 1.413146 -0.115981 6 6 0 3.041522 0.697346 0.178074 7 1 0 -0.761555 -2.267179 0.052208 8 1 0 3.954378 -1.241402 0.418316 9 1 0 1.876629 -2.501251 -0.111442 10 6 0 -0.662031 -1.317732 -0.505451 11 6 0 -0.662049 1.317689 -0.505540 12 1 0 1.876593 2.501270 -0.111604 13 1 0 3.954360 1.241485 0.418236 14 1 0 -0.761588 2.267172 0.052055 15 16 0 -1.683311 -0.000007 0.139194 16 8 0 -1.596101 0.000042 1.581821 17 8 0 -2.986904 -0.000037 -0.481041 18 1 0 -0.908018 1.586934 -1.549965 19 1 0 -0.907996 -1.587052 -1.549859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404203 0.000000 3 C 2.408082 1.389789 0.000000 4 C 2.790340 2.441007 1.424844 0.000000 5 C 2.431751 2.826274 2.441007 1.389789 0.000000 6 C 1.394637 2.431751 2.790340 2.408082 1.404203 7 H 4.116294 2.771599 2.175026 3.345367 4.527370 8 H 1.089514 2.158767 3.393222 3.879650 3.417250 9 H 2.166822 1.088154 2.158418 3.433158 3.914406 10 C 3.816882 2.563415 1.494332 2.447058 3.744265 11 C 4.271305 3.744265 2.447058 1.494332 2.563415 12 H 3.416404 3.914406 3.433158 2.158418 1.088154 13 H 2.156331 3.417250 3.879650 3.393222 2.158767 14 H 4.823656 4.527371 3.345367 2.175026 2.771599 15 S 4.776176 3.832320 2.538397 2.538397 3.832319 16 O 4.895334 4.109968 3.098782 3.098781 4.109966 17 O 6.104318 5.071279 3.754654 3.754653 5.071279 18 H 4.878822 4.332816 3.040638 2.173258 3.130934 19 H 4.401858 3.130933 2.173258 3.040639 4.332817 6 7 8 9 10 6 C 0.000000 7 H 4.823655 0.000000 8 H 2.156331 4.840071 0.000000 9 H 3.416404 2.653599 2.486947 0.000000 10 C 4.271305 1.105594 4.708546 2.828560 0.000000 11 C 3.816883 3.629361 5.358532 4.602663 2.635421 12 H 2.166822 5.452042 4.313421 5.002521 4.602662 13 H 1.089514 5.889360 2.482887 4.313421 5.358531 14 H 4.116294 4.534351 5.889361 5.452043 3.629362 15 S 4.776176 2.448932 5.779491 4.358005 1.787451 16 O 4.895333 2.859454 5.805407 4.602549 2.639266 17 O 6.104318 3.221252 7.108533 5.481480 2.672443 18 H 4.401858 4.176434 5.959573 5.151395 3.096548 19 H 4.878823 1.746607 5.256983 3.264803 1.106263 11 12 13 14 15 11 C 0.000000 12 H 2.828560 0.000000 13 H 4.708546 2.486947 0.000000 14 H 1.105594 2.653598 4.840071 0.000000 15 S 1.787451 4.358004 5.779490 2.448932 0.000000 16 O 2.639265 4.602546 5.805406 2.859454 1.445260 17 O 2.672443 5.481480 7.108532 3.221252 1.443623 18 H 1.106263 3.264804 5.256983 1.746607 2.443915 19 H 3.096548 5.151396 5.959574 4.176434 2.443915 16 17 18 19 16 O 0.000000 17 O 2.487917 0.000000 18 H 3.577677 2.825393 0.000000 19 H 3.577677 2.825393 3.173986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698944 0.7180678 0.6410200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3491901249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932840220007E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000844282 -0.000011724 -0.001584032 2 6 0.000491946 0.000042347 -0.000141504 3 6 0.000212545 0.000003182 0.001092779 4 6 0.000212548 -0.000003100 0.001092775 5 6 0.000491956 -0.000042347 -0.000141526 6 6 0.000844290 0.000011631 -0.001584050 7 1 0.000028323 0.000039063 0.000203093 8 1 0.000082778 0.000004388 -0.000235356 9 1 0.000040815 0.000003575 -0.000012850 10 6 0.000231923 -0.000152893 0.001575144 11 6 0.000231921 0.000153009 0.001575149 12 1 0.000040817 -0.000003575 -0.000012854 13 1 0.000082779 -0.000004403 -0.000235358 14 1 0.000028324 -0.000039050 0.000203097 15 16 -0.001169268 -0.000000005 0.000218294 16 8 -0.003498141 -0.000000029 0.000224648 17 8 0.000716966 -0.000000082 -0.002559461 18 1 0.000042598 0.000100964 0.000161004 19 1 0.000042600 -0.000100951 0.000161009 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498141 RMS 0.000790576 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 = 0.004216740 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50039 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.047010 -0.697297 0.167861 2 6 0 1.872938 -1.412986 -0.116845 3 6 0 0.699293 -0.712344 -0.368614 4 6 0 0.699283 0.712329 -0.368661 5 6 0 1.872917 1.413004 -0.116937 6 6 0 3.047000 0.697351 0.167816 7 1 0 -0.759373 -2.264863 0.068403 8 1 0 3.961797 -1.241446 0.400456 9 1 0 1.879742 -2.501119 -0.112469 10 6 0 -0.660473 -1.318699 -0.495176 11 6 0 -0.660492 1.318657 -0.495264 12 1 0 1.879706 2.501138 -0.112632 13 1 0 3.961779 1.241528 0.400376 14 1 0 -0.759405 2.264858 0.068251 15 16 0 -1.686052 -0.000007 0.139692 16 8 0 -1.613131 0.000042 1.583085 17 8 0 -2.983514 -0.000038 -0.493597 18 1 0 -0.904918 1.595035 -1.538328 19 1 0 -0.904896 -1.595152 -1.538221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404177 0.000000 3 C 2.408279 1.389866 0.000000 4 C 2.790470 2.440869 1.424674 0.000000 5 C 2.431661 2.825990 2.440869 1.389866 0.000000 6 C 1.394648 2.431661 2.790470 2.408279 1.404177 7 H 4.117731 2.772918 2.174628 3.344007 4.526590 8 H 1.089510 2.158786 3.393427 3.879790 3.417194 9 H 2.166766 1.088163 2.158422 3.432982 3.914132 10 C 3.817223 2.563239 1.494205 2.447452 3.744775 11 C 4.271929 3.744775 2.447452 1.494205 2.563239 12 H 3.416323 3.914132 3.432982 2.158422 1.088163 13 H 2.156364 3.417194 3.879790 3.393427 2.158786 14 H 4.824218 4.526591 3.344007 2.174628 2.772918 15 S 4.784233 3.837803 2.540801 2.540801 3.837802 16 O 4.919965 4.127842 3.108686 3.108685 4.127840 17 O 6.106630 5.071833 3.753142 3.753142 5.071833 18 H 4.876844 4.334200 3.043966 2.172729 3.125677 19 H 4.397092 3.125677 2.172729 3.043966 4.334201 6 7 8 9 10 6 C 0.000000 7 H 4.824217 0.000000 8 H 2.156364 4.842219 0.000000 9 H 3.416323 2.655835 2.486930 0.000000 10 C 4.271929 1.105726 4.708875 2.827945 0.000000 11 C 3.817223 3.628928 5.359290 4.603260 2.637356 12 H 2.166766 5.450897 4.313385 5.002257 4.603260 13 H 1.089510 5.890183 2.482973 4.313385 5.359290 14 H 4.117732 4.529721 5.890184 5.450898 3.628928 15 S 4.784233 2.448140 5.788555 4.362801 1.787126 16 O 4.919964 2.855338 5.832643 4.618535 2.639281 17 O 6.106629 3.223676 7.111805 5.481964 2.671215 18 H 4.397092 4.183490 5.957300 5.154210 3.104476 19 H 4.876845 1.746692 5.250550 3.256955 1.106396 11 12 13 14 15 11 C 0.000000 12 H 2.827945 0.000000 13 H 4.708875 2.486930 0.000000 14 H 1.105726 2.655834 4.842220 0.000000 15 S 1.787126 4.362800 5.788554 2.448140 0.000000 16 O 2.639281 4.618533 5.832641 2.855338 1.445234 17 O 2.671215 5.481963 7.111805 3.223676 1.443767 18 H 1.106396 3.256956 5.250550 1.746692 2.443375 19 H 3.104476 5.154212 5.957301 4.183490 2.443375 16 17 18 19 16 O 0.000000 17 O 2.488084 0.000000 18 H 3.576142 2.820689 0.000000 19 H 3.576142 2.820688 3.190187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728035 0.7162792 0.6392724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2500190708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936833381970E-01 A.U. after 13 cycles NFock= 12 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=1.40D-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=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796225 -0.000011847 -0.001533514 2 6 0.000469507 0.000041490 -0.000143534 3 6 0.000207135 0.000002972 0.001052293 4 6 0.000207137 -0.000002895 0.001052291 5 6 0.000469516 -0.000041492 -0.000143556 6 6 0.000796231 0.000011757 -0.001533533 7 1 0.000027926 0.000039703 0.000198643 8 1 0.000077166 0.000004325 -0.000227303 9 1 0.000038934 0.000003504 -0.000013167 10 6 0.000224849 -0.000148935 0.001539905 11 6 0.000224847 0.000149047 0.001539908 12 1 0.000038936 -0.000003505 -0.000013171 13 1 0.000077167 -0.000004339 -0.000227306 14 1 0.000027927 -0.000039690 0.000198649 15 16 -0.001110697 -0.000000002 0.000218033 16 8 -0.003394349 -0.000000031 0.000191569 17 8 0.000740277 -0.000000077 -0.002474277 18 1 0.000040632 0.000098855 0.000159034 19 1 0.000040634 -0.000098841 0.000159038 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394349 RMS 0.000765839 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 = 0.004373201 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74470 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.052344 -0.697304 0.157614 2 6 0 1.876011 -1.412844 -0.117841 3 6 0 0.700550 -0.712258 -0.361608 4 6 0 0.700540 0.712244 -0.361655 5 6 0 1.875991 1.412863 -0.117933 6 6 0 3.052334 0.697358 0.157569 7 1 0 -0.757158 -2.262452 0.084774 8 1 0 3.968994 -1.241488 0.382653 9 1 0 1.882804 -2.500987 -0.113550 10 6 0 -0.658913 -1.319669 -0.484813 11 6 0 -0.658932 1.319627 -0.484902 12 1 0 1.882768 2.501006 -0.113713 13 1 0 3.968975 1.241570 0.382573 14 1 0 -0.757190 2.262447 0.084623 15 16 0 -1.688733 -0.000007 0.140203 16 8 0 -1.630176 0.000042 1.584227 17 8 0 -2.979907 -0.000038 -0.506126 18 1 0 -0.901879 1.603237 -1.526509 19 1 0 -0.901857 -1.603352 -1.526402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404148 0.000000 3 C 2.408474 1.389947 0.000000 4 C 2.790600 2.440733 1.424502 0.000000 5 C 2.431571 2.825707 2.440733 1.389947 0.000000 6 C 1.394662 2.431571 2.790600 2.408474 1.404148 7 H 4.119138 2.774250 2.174229 3.342603 4.525760 8 H 1.089507 2.158803 3.393631 3.879929 3.417137 9 H 2.166709 1.088173 2.158427 3.432806 3.913859 10 C 3.817523 2.563044 1.494078 2.447846 3.745273 11 C 4.272518 3.745273 2.447846 1.494078 2.563044 12 H 3.416243 3.913859 3.432806 2.158427 1.088173 13 H 2.156398 3.417137 3.879929 3.393631 2.158803 14 H 4.824728 4.525760 3.342603 2.174229 2.774250 15 S 4.792111 3.843188 2.543185 2.543184 3.843187 16 O 4.944443 4.145676 3.118643 3.118642 4.145675 17 O 6.108583 5.072152 3.751521 3.751521 5.072152 18 H 4.874899 4.335639 3.047342 2.172211 3.120399 19 H 4.392327 3.120399 2.172211 3.047342 4.335640 6 7 8 9 10 6 C 0.000000 7 H 4.824728 0.000000 8 H 2.156398 4.844338 0.000000 9 H 3.416243 2.658125 2.486915 0.000000 10 C 4.272518 1.105858 4.709154 2.827309 0.000000 11 C 3.817523 3.628425 5.360006 4.603848 2.639296 12 H 2.166709 5.449691 4.313350 5.001994 4.603848 13 H 1.089507 5.890941 2.483058 4.313350 5.360006 14 H 4.119138 4.524898 5.890942 5.449692 3.628425 15 S 4.792111 2.447357 5.797406 4.367512 1.786807 16 O 4.944442 2.851210 5.859682 4.634503 2.639302 17 O 6.108582 3.226188 7.114657 5.482227 2.669998 18 H 4.392327 4.190552 5.955062 5.157089 3.112482 19 H 4.874900 1.746779 5.244103 3.249036 1.106528 11 12 13 14 15 11 C 0.000000 12 H 2.827309 0.000000 13 H 4.709154 2.486915 0.000000 14 H 1.105858 2.658124 4.844338 0.000000 15 S 1.786807 4.367511 5.797406 2.447357 0.000000 16 O 2.639302 4.634501 5.859681 2.851209 1.445211 17 O 2.669998 5.482227 7.114657 3.226188 1.443909 18 H 1.106528 3.249037 5.244104 1.746779 2.442839 19 H 3.112482 5.157090 5.955063 4.190552 2.442839 16 17 18 19 16 O 0.000000 17 O 2.488242 0.000000 18 H 3.574540 2.816003 0.000000 19 H 3.574540 2.816003 3.206589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756082 0.7145311 0.6375663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1528536051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940702973984E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-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=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750175 -0.000011858 -0.001484096 2 6 0.000447405 0.000040641 -0.000144707 3 6 0.000201579 0.000002625 0.001013255 4 6 0.000201581 -0.000002551 0.001013251 5 6 0.000447414 -0.000040643 -0.000144727 6 6 0.000750180 0.000011770 -0.001484111 7 1 0.000027483 0.000040317 0.000194105 8 1 0.000071805 0.000004269 -0.000219489 9 1 0.000037082 0.000003435 -0.000013365 10 6 0.000217734 -0.000144921 0.001504373 11 6 0.000217733 0.000145030 0.001504376 12 1 0.000037083 -0.000003436 -0.000013368 13 1 0.000071806 -0.000004282 -0.000219492 14 1 0.000027484 -0.000040304 0.000194110 15 16 -0.001054357 -0.000000003 0.000216577 16 8 -0.003290621 -0.000000030 0.000159210 17 8 0.000760888 -0.000000073 -0.002389902 18 1 0.000038772 0.000096683 0.000156997 19 1 0.000038774 -0.000096670 0.000157001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290621 RMS 0.000741477 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 = 0.004541977 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.98902 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.057534 -0.697313 0.147377 2 6 0 1.879032 -1.412704 -0.118874 3 6 0 0.701810 -0.712171 -0.354643 4 6 0 0.701800 0.712157 -0.354690 5 6 0 1.879012 1.412722 -0.118966 6 6 0 3.057524 0.697366 0.147332 7 1 0 -0.754913 -2.259941 0.101317 8 1 0 3.975972 -1.241530 0.364904 9 1 0 1.885812 -2.500857 -0.114678 10 6 0 -0.657353 -1.320641 -0.474365 11 6 0 -0.657371 1.320600 -0.474453 12 1 0 1.885776 2.500876 -0.114841 13 1 0 3.975954 1.241611 0.364824 14 1 0 -0.754945 2.259937 0.101165 15 16 0 -1.691353 -0.000007 0.140726 16 8 0 -1.647232 0.000042 1.585244 17 8 0 -2.976084 -0.000038 -0.518624 18 1 0 -0.898898 1.611537 -1.514508 19 1 0 -0.898876 -1.611651 -1.514401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404115 0.000000 3 C 2.408668 1.390031 0.000000 4 C 2.790728 2.440598 1.424329 0.000000 5 C 2.431481 2.825426 2.440598 1.390031 0.000000 6 C 1.394679 2.431481 2.790728 2.408668 1.404115 7 H 4.120519 2.775601 2.173829 3.341156 4.524880 8 H 1.089504 2.158819 3.393834 3.880066 3.417079 9 H 2.166651 1.088182 2.158435 3.432630 3.913587 10 C 3.817785 2.562830 1.493952 2.448242 3.745762 11 C 4.273075 3.745762 2.448242 1.493952 2.562830 12 H 3.416165 3.913587 3.432630 2.158435 1.088182 13 H 2.156433 3.417079 3.880066 3.393834 2.158819 14 H 4.825190 4.524881 3.341156 2.173829 2.775601 15 S 4.799813 3.848474 2.545544 2.545544 3.848474 16 O 4.968761 4.163461 3.128643 3.128642 4.163459 17 O 6.110179 5.072235 3.749790 3.749790 5.072235 18 H 4.872987 4.337133 3.050766 2.171703 3.115100 19 H 4.387562 3.115100 2.171703 3.050767 4.337134 6 7 8 9 10 6 C 0.000000 7 H 4.825189 0.000000 8 H 2.156433 4.846432 0.000000 9 H 3.416165 2.660474 2.486900 0.000000 10 C 4.273075 1.105989 4.709387 2.826654 0.000000 11 C 3.817785 3.627851 5.360681 4.604427 2.641241 12 H 2.166651 5.448425 4.313314 5.001732 4.604427 13 H 1.089504 5.891638 2.483141 4.313314 5.360681 14 H 4.120519 4.519878 5.891639 5.448426 3.627851 15 S 4.799813 2.446584 5.806049 4.372138 1.786496 16 O 4.968760 2.847068 5.886523 4.650443 2.639328 17 O 6.110179 3.228790 7.117092 5.482271 2.668794 18 H 4.387562 4.197614 5.952860 5.160031 3.120562 19 H 4.872988 1.746868 5.237644 3.241049 1.106659 11 12 13 14 15 11 C 0.000000 12 H 2.826654 0.000000 13 H 4.709387 2.486900 0.000000 14 H 1.105989 2.660473 4.846433 0.000000 15 S 1.786496 4.372137 5.806049 2.446584 0.000000 16 O 2.639328 4.650441 5.886521 2.847068 1.445191 17 O 2.668794 5.482271 7.117092 3.228790 1.444048 18 H 1.106659 3.241050 5.237644 1.746868 2.442306 19 H 3.120563 5.160032 5.952861 4.197614 2.442306 16 17 18 19 16 O 0.000000 17 O 2.488394 0.000000 18 H 3.572868 2.811345 0.000000 19 H 3.572868 2.811345 3.223188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783124 0.7128233 0.6359011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0577176198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944450928698E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000705980 -0.000011888 -0.001435705 2 6 0.000425836 0.000039801 -0.000145147 3 6 0.000195862 0.000002278 0.000975489 4 6 0.000195864 -0.000002207 0.000975485 5 6 0.000425842 -0.000039803 -0.000145163 6 6 0.000705984 0.000011803 -0.001435719 7 1 0.000027002 0.000040901 0.000189479 8 1 0.000066682 0.000004217 -0.000211886 9 1 0.000035266 0.000003367 -0.000013464 10 6 0.000210614 -0.000140845 0.001468597 11 6 0.000210613 0.000140951 0.001468598 12 1 0.000035267 -0.000003368 -0.000013466 13 1 0.000066682 -0.000004231 -0.000211888 14 1 0.000027003 -0.000040888 0.000189483 15 16 -0.001000161 -0.000000002 0.000214190 16 8 -0.003187286 -0.000000029 0.000127754 17 8 0.000778940 -0.000000069 -0.002306430 18 1 0.000037005 0.000094440 0.000154894 19 1 0.000037007 -0.000094428 0.000154899 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187286 RMS 0.000717500 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 = 0.004723550 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23333 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.062582 -0.697323 0.137150 2 6 0 1.881999 -1.412564 -0.119942 3 6 0 0.703071 -0.712084 -0.347717 4 6 0 0.703060 0.712071 -0.347764 5 6 0 1.881979 1.412582 -0.120034 6 6 0 3.062571 0.697375 0.137104 7 1 0 -0.752639 -2.257330 0.118027 8 1 0 3.982735 -1.241572 0.347204 9 1 0 1.888765 -2.500727 -0.115848 10 6 0 -0.655792 -1.321614 -0.463832 11 6 0 -0.655810 1.321574 -0.463920 12 1 0 1.888729 2.500746 -0.116012 13 1 0 3.982717 1.241651 0.347124 14 1 0 -0.752671 2.257327 0.117876 15 16 0 -1.693913 -0.000007 0.141259 16 8 0 -1.664291 0.000041 1.586131 17 8 0 -2.972045 -0.000039 -0.531086 18 1 0 -0.895973 1.619932 -1.502327 19 1 0 -0.895951 -1.620045 -1.502218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404080 0.000000 3 C 2.408860 1.390118 0.000000 4 C 2.790855 2.440466 1.424155 0.000000 5 C 2.431391 2.825146 2.440466 1.390118 0.000000 6 C 1.394698 2.431391 2.790855 2.408860 1.404080 7 H 4.121880 2.776973 2.173429 3.339665 4.523952 8 H 1.089501 2.158832 3.394035 3.880202 3.417019 9 H 2.166592 1.088192 2.158443 3.432455 3.913317 10 C 3.818013 2.562600 1.493826 2.448638 3.746240 11 C 4.273601 3.746240 2.448638 1.493826 2.562600 12 H 3.416088 3.913317 3.432455 2.158443 1.088192 13 H 2.156469 3.417019 3.880202 3.394035 2.158832 14 H 4.825607 4.523952 3.339665 2.173429 2.776973 15 S 4.807339 3.853660 2.547878 2.547878 3.853659 16 O 4.992914 4.181186 3.138677 3.138677 4.181185 17 O 6.111421 5.072082 3.747947 3.747947 5.072082 18 H 4.871109 4.338681 3.054236 2.171206 3.109782 19 H 4.382798 3.109782 2.171206 3.054237 4.338682 6 7 8 9 10 6 C 0.000000 7 H 4.825606 0.000000 8 H 2.156469 4.848511 0.000000 9 H 3.416088 2.662885 2.486886 0.000000 10 C 4.273601 1.106120 4.709578 2.825981 0.000000 11 C 3.818013 3.627201 5.361319 4.604998 2.643189 12 H 2.166592 5.447098 4.313278 5.001472 4.604997 13 H 1.089501 5.892279 2.483222 4.313278 5.361319 14 H 4.121880 4.514656 5.892279 5.447099 3.627202 15 S 4.807339 2.445821 5.814485 4.376675 1.786191 16 O 4.992913 2.842915 5.913159 4.666346 2.639355 17 O 6.111421 3.231482 7.119113 5.482093 2.667605 18 H 4.382798 4.204669 5.950694 5.163033 3.128714 19 H 4.871110 1.746959 5.231174 3.232996 1.106789 11 12 13 14 15 11 C 0.000000 12 H 2.825981 0.000000 13 H 4.709578 2.486886 0.000000 14 H 1.106120 2.662884 4.848511 0.000000 15 S 1.786191 4.376674 5.814484 2.445821 0.000000 16 O 2.639355 4.666344 5.913158 2.842914 1.445176 17 O 2.667605 5.482092 7.119113 3.231482 1.444185 18 H 1.106790 3.232997 5.231174 1.746959 2.441779 19 H 3.128714 5.163035 5.950695 4.204670 2.441779 16 17 18 19 16 O 0.000000 17 O 2.488540 0.000000 18 H 3.571124 2.806722 0.000000 19 H 3.571124 2.806722 3.239977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809193 0.7111558 0.6342766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9646291185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948079181130E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-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 0.000663609 -0.000011864 -0.001388255 2 6 0.000404749 0.000038966 -0.000145002 3 6 0.000190067 0.000001873 0.000938886 4 6 0.000190068 -0.000001806 0.000938883 5 6 0.000404754 -0.000038969 -0.000145015 6 6 0.000663613 0.000011782 -0.001388267 7 1 0.000026488 0.000041452 0.000184772 8 1 0.000061788 0.000004171 -0.000204478 9 1 0.000033491 0.000003300 -0.000013486 10 6 0.000203510 -0.000136707 0.001432609 11 6 0.000203508 0.000136809 0.001432608 12 1 0.000033492 -0.000003300 -0.000013488 13 1 0.000061789 -0.000004184 -0.000204480 14 1 0.000026489 -0.000041440 0.000184776 15 16 -0.000948008 -0.000000001 0.000211113 16 8 -0.003084588 -0.000000028 0.000097338 17 8 0.000794525 -0.000000066 -0.002223974 18 1 0.000035327 0.000092135 0.000152727 19 1 0.000035328 -0.000092123 0.000152732 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084588 RMS 0.000693915 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 = 0.004917134 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.47764 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.067488 -0.697333 0.126931 2 6 0 1.884911 -1.412425 -0.121041 3 6 0 0.704331 -0.711996 -0.340828 4 6 0 0.704321 0.711984 -0.340875 5 6 0 1.884891 1.412444 -0.121134 6 6 0 3.067478 0.697385 0.126886 7 1 0 -0.750339 -2.254614 0.134900 8 1 0 3.989286 -1.241612 0.329551 9 1 0 1.891661 -2.500598 -0.117057 10 6 0 -0.654231 -1.322588 -0.453217 11 6 0 -0.654250 1.322549 -0.453305 12 1 0 1.891625 2.500616 -0.117220 13 1 0 3.989268 1.241690 0.329470 14 1 0 -0.750371 2.254613 0.134749 15 16 0 -1.696414 -0.000007 0.141800 16 8 0 -1.681351 0.000041 1.586885 17 8 0 -2.967793 -0.000039 -0.543511 18 1 0 -0.893102 1.628419 -1.489964 19 1 0 -0.893080 -1.628531 -1.489855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404042 0.000000 3 C 2.409050 1.390207 0.000000 4 C 2.790981 2.440335 1.423980 0.000000 5 C 2.431302 2.824869 2.440335 1.390207 0.000000 6 C 1.394718 2.431302 2.790981 2.409050 1.404042 7 H 4.123225 2.778369 2.173028 3.338129 4.522975 8 H 1.089498 2.158843 3.394235 3.880336 3.416959 9 H 2.166532 1.088201 2.158453 3.432281 3.913049 10 C 3.818207 2.562353 1.493701 2.449034 3.746708 11 C 4.274099 3.746708 2.449034 1.493701 2.562353 12 H 3.416013 3.913049 3.432281 2.158453 1.088201 13 H 2.156505 3.416959 3.880336 3.394235 2.158843 14 H 4.825981 4.522976 3.338129 2.173029 2.778369 15 S 4.814690 3.858743 2.550183 2.550183 3.858743 16 O 5.016897 4.198844 3.148738 3.148738 4.198843 17 O 6.112310 5.071692 3.745993 3.745993 5.071692 18 H 4.869265 4.340281 3.057752 2.170719 3.104447 19 H 4.378038 3.104446 2.170719 3.057753 4.340282 6 7 8 9 10 6 C 0.000000 7 H 4.825981 0.000000 8 H 2.156505 4.850578 0.000000 9 H 3.416013 2.665362 2.486873 0.000000 10 C 4.274099 1.106251 4.709728 2.825292 0.000000 11 C 3.818207 3.626474 5.361922 4.605559 2.645137 12 H 2.166532 5.445710 4.313242 5.001214 4.605559 13 H 1.089498 5.892867 2.483302 4.313242 5.361922 14 H 4.123226 4.509227 5.892867 5.445711 3.626474 15 S 4.814690 2.445068 5.822716 4.381123 1.785892 16 O 5.016897 2.838752 5.939588 4.682203 2.639382 17 O 6.112309 3.234263 7.120723 5.481692 2.666432 18 H 4.378038 4.211711 5.948565 5.166097 3.136932 19 H 4.869266 1.747051 5.224695 3.224881 1.106919 11 12 13 14 15 11 C 0.000000 12 H 2.825292 0.000000 13 H 4.709728 2.486873 0.000000 14 H 1.106251 2.665361 4.850578 0.000000 15 S 1.785892 4.381123 5.822715 2.445068 0.000000 16 O 2.639382 4.682201 5.939588 2.838752 1.445163 17 O 2.666432 5.481692 7.120723 3.234263 1.444319 18 H 1.106919 3.224882 5.224695 1.747051 2.441257 19 H 3.136933 5.166098 5.948566 4.211711 2.441257 16 17 18 19 16 O 0.000000 17 O 2.488679 0.000000 18 H 3.569307 2.802140 0.000000 19 H 3.569307 2.802140 3.256950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834318 0.7095284 0.6326924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8735999511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951589669806E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000622957 -0.000011863 -0.001341713 2 6 0.000384251 0.000038140 -0.000144355 3 6 0.000184185 0.000001478 0.000903338 4 6 0.000184186 -0.000001413 0.000903336 5 6 0.000384255 -0.000038143 -0.000144364 6 6 0.000622960 0.000011784 -0.001341721 7 1 0.000025949 0.000041971 0.000179992 8 1 0.000057113 0.000004128 -0.000197243 9 1 0.000031759 0.000003234 -0.000013442 10 6 0.000196437 -0.000132496 0.001396469 11 6 0.000196435 0.000132594 0.001396467 12 1 0.000031760 -0.000003234 -0.000013443 13 1 0.000057113 -0.000004140 -0.000197244 14 1 0.000025950 -0.000041959 0.000179995 15 16 -0.000897841 -0.000000002 0.000207461 16 8 -0.002982718 -0.000000026 0.000068046 17 8 0.000807796 -0.000000064 -0.002142590 18 1 0.000033726 0.000089766 0.000150503 19 1 0.000033727 -0.000089756 0.000150508 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982718 RMS 0.000670728 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 = 0.005125261 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72196 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.072253 -0.697345 0.116721 2 6 0 1.887767 -1.412287 -0.122171 3 6 0 0.705590 -0.711909 -0.333975 4 6 0 0.705580 0.711897 -0.334022 5 6 0 1.887746 1.412306 -0.122263 6 6 0 3.072243 0.697396 0.116675 7 1 0 -0.748014 -2.251793 0.151933 8 1 0 3.995627 -1.241652 0.311942 9 1 0 1.894498 -2.500470 -0.118300 10 6 0 -0.652671 -1.323561 -0.442520 11 6 0 -0.652690 1.323522 -0.442608 12 1 0 1.894463 2.500488 -0.118464 13 1 0 3.995609 1.241729 0.311862 14 1 0 -0.748046 2.251793 0.151783 15 16 0 -1.698856 -0.000007 0.142348 16 8 0 -1.698405 0.000041 1.587503 17 8 0 -2.963328 -0.000040 -0.555895 18 1 0 -0.890284 1.636994 -1.477421 19 1 0 -0.890261 -1.637106 -1.477312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404001 0.000000 3 C 2.409239 1.390299 0.000000 4 C 2.791106 2.440206 1.423806 0.000000 5 C 2.431213 2.824593 2.440206 1.390299 0.000000 6 C 1.394741 2.431213 2.791106 2.409239 1.404001 7 H 4.124559 2.779792 2.172629 3.336547 4.521951 8 H 1.089495 2.158853 3.394433 3.880467 3.416897 9 H 2.166472 1.088210 2.158464 3.432107 3.912783 10 C 3.818371 2.562093 1.493578 2.449430 3.747166 11 C 4.274570 3.747166 2.449430 1.493578 2.562093 12 H 3.415939 3.912783 3.432107 2.158464 1.088210 13 H 2.156542 3.416897 3.880467 3.394433 2.158853 14 H 4.826316 4.521951 3.336547 2.172629 2.779792 15 S 4.821868 3.863724 2.552459 2.552459 3.863724 16 O 5.040707 4.216430 3.158820 3.158820 4.216429 17 O 6.112846 5.071063 3.743924 3.743924 5.071063 18 H 4.867456 4.341934 3.061312 2.170242 3.099095 19 H 4.373283 3.099095 2.170242 3.061312 4.341934 6 7 8 9 10 6 C 0.000000 7 H 4.826316 0.000000 8 H 2.156542 4.852640 0.000000 9 H 3.415939 2.667909 2.486860 0.000000 10 C 4.274570 1.106381 4.709840 2.824589 0.000000 11 C 3.818371 3.625665 5.362491 4.606111 2.647083 12 H 2.166472 5.444261 4.313207 5.000958 4.606111 13 H 1.089495 5.893406 2.483380 4.313207 5.362491 14 H 4.124559 4.503586 5.893406 5.444262 3.625665 15 S 4.821868 2.444327 5.830744 4.385481 1.785600 16 O 5.040706 2.834583 5.965807 4.698007 2.639408 17 O 6.112846 3.237133 7.121924 5.481069 2.665276 18 H 4.373283 4.218733 5.946473 5.169219 3.145214 19 H 4.867456 1.747145 5.218210 3.216706 1.107047 11 12 13 14 15 11 C 0.000000 12 H 2.824589 0.000000 13 H 4.709841 2.486860 0.000000 14 H 1.106381 2.667908 4.852640 0.000000 15 S 1.785600 4.385480 5.830744 2.444327 0.000000 16 O 2.639408 4.698006 5.965806 2.834583 1.445155 17 O 2.665277 5.481069 7.121924 3.237133 1.444450 18 H 1.107047 3.216706 5.218210 1.747145 2.440741 19 H 3.145214 5.169220 5.946474 4.218733 2.440741 16 17 18 19 16 O 0.000000 17 O 2.488813 0.000000 18 H 3.567413 2.797607 0.000000 19 H 3.567413 2.797606 3.274100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858524 0.7079411 0.6311481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7846406779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954984336994E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 0.000583953 -0.000011903 -0.001296029 2 6 0.000364378 0.000037323 -0.000143282 3 6 0.000178230 0.000001122 0.000868773 4 6 0.000178231 -0.000001060 0.000868772 5 6 0.000364382 -0.000037326 -0.000143291 6 6 0.000583956 0.000011826 -0.001296040 7 1 0.000025388 0.000042453 0.000175145 8 1 0.000052650 0.000004087 -0.000190175 9 1 0.000030075 0.000003168 -0.000013347 10 6 0.000189421 -0.000128243 0.001360215 11 6 0.000189419 0.000128338 0.001360212 12 1 0.000030076 -0.000003168 -0.000013349 13 1 0.000052650 -0.000004099 -0.000190177 14 1 0.000025389 -0.000042442 0.000175150 15 16 -0.000849598 0.000000000 0.000203373 16 8 -0.002881823 -0.000000027 0.000039970 17 8 0.000818829 -0.000000060 -0.002062369 18 1 0.000032196 0.000087338 0.000148222 19 1 0.000032198 -0.000087326 0.000148227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881823 RMS 0.000647943 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 = 0.005347003 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.96627 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.076878 -0.697358 0.106519 2 6 0 1.890564 -1.412151 -0.123329 3 6 0 0.706847 -0.711821 -0.327156 4 6 0 0.706837 0.711810 -0.327203 5 6 0 1.890544 1.412169 -0.123422 6 6 0 3.076868 0.697408 0.106473 7 1 0 -0.745666 -2.248864 0.169121 8 1 0 4.001760 -1.241690 0.294377 9 1 0 1.897276 -2.500343 -0.119575 10 6 0 -0.651113 -1.324532 -0.431743 11 6 0 -0.651131 1.324494 -0.431832 12 1 0 1.897240 2.500362 -0.119739 13 1 0 4.001742 1.241766 0.294296 14 1 0 -0.745698 2.248865 0.168971 15 16 0 -1.701238 -0.000007 0.142903 16 8 0 -1.715450 0.000041 1.587983 17 8 0 -2.958651 -0.000040 -0.568235 18 1 0 -0.887517 1.645655 -1.464698 19 1 0 -0.887494 -1.645766 -1.464588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403959 0.000000 3 C 2.409425 1.390393 0.000000 4 C 2.791229 2.440079 1.423631 0.000000 5 C 2.431124 2.824321 2.440079 1.390393 0.000000 6 C 1.394766 2.431124 2.791229 2.409425 1.403959 7 H 4.125885 2.781245 2.172230 3.334920 4.520879 8 H 1.089493 2.158861 3.394630 3.880598 3.416834 9 H 2.166411 1.088219 2.158476 3.431935 3.912520 10 C 3.818506 2.561819 1.493455 2.449825 3.747615 11 C 4.275016 3.747615 2.449825 1.493455 2.561819 12 H 3.415867 3.912520 3.431935 2.158476 1.088219 13 H 2.156579 3.416834 3.880598 3.394630 2.158861 14 H 4.826615 4.520880 3.334920 2.172230 2.781245 15 S 4.828873 3.868601 2.554704 2.554703 3.868601 16 O 5.064337 4.233936 3.168916 3.168916 4.233935 17 O 6.113031 5.070196 3.741741 3.741741 5.070196 18 H 4.865681 4.343637 3.064913 2.169775 3.093729 19 H 4.368535 3.093729 2.169775 3.064914 4.343638 6 7 8 9 10 6 C 0.000000 7 H 4.826614 0.000000 8 H 2.156579 4.854702 0.000000 9 H 3.415867 2.670529 2.486848 0.000000 10 C 4.275016 1.106511 4.709919 2.823874 0.000000 11 C 3.818506 3.624772 5.363029 4.606654 2.649027 12 H 2.166411 5.442751 4.313171 5.000704 4.606654 13 H 1.089493 5.893899 2.483456 4.313171 5.363029 14 H 4.125886 4.497728 5.893899 5.442751 3.624772 15 S 4.828873 2.443596 5.838570 4.389747 1.785315 16 O 5.064337 2.830410 5.991811 4.713753 2.639432 17 O 6.113031 3.240094 7.122718 5.480222 2.664140 18 H 4.368535 4.225727 5.944420 5.172400 3.153553 19 H 4.865682 1.747240 5.211721 3.208473 1.107174 11 12 13 14 15 11 C 0.000000 12 H 2.823874 0.000000 13 H 4.709919 2.486848 0.000000 14 H 1.106511 2.670529 4.854702 0.000000 15 S 1.785315 4.389746 5.838570 2.443596 0.000000 16 O 2.639432 4.713751 5.991810 2.830410 1.445149 17 O 2.664140 5.480222 7.122718 3.240094 1.444578 18 H 1.107174 3.208474 5.211721 1.747240 2.440231 19 H 3.153553 5.172401 5.944421 4.225727 2.440231 16 17 18 19 16 O 0.000000 17 O 2.488940 0.000000 18 H 3.565442 2.793126 0.000000 19 H 3.565442 2.793126 3.291421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881834 0.7063936 0.6296435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6977584154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958265128128E-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=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546639 -0.000011826 -0.001251161 2 6 0.000344962 0.000036512 -0.000141887 3 6 0.000172311 0.000000646 0.000835154 4 6 0.000172312 -0.000000586 0.000835151 5 6 0.000344966 -0.000036516 -0.000141897 6 6 0.000546641 0.000011751 -0.001251169 7 1 0.000024810 0.000042901 0.000170241 8 1 0.000048391 0.000004048 -0.000183266 9 1 0.000028440 0.000003103 -0.000013212 10 6 0.000182463 -0.000123935 0.001323891 11 6 0.000182462 0.000124028 0.001323890 12 1 0.000028441 -0.000003104 -0.000013214 13 1 0.000048391 -0.000004060 -0.000183267 14 1 0.000024811 -0.000042890 0.000170245 15 16 -0.000803218 -0.000000001 0.000198935 16 8 -0.002782024 -0.000000026 0.000013138 17 8 0.000827731 -0.000000057 -0.001983363 18 1 0.000030734 0.000084858 0.000145892 19 1 0.000030736 -0.000084848 0.000145897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782024 RMS 0.000625563 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 = 0.005584076 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21058 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.081363 -0.697371 0.096325 2 6 0 1.893303 -1.412016 -0.124515 3 6 0 0.708101 -0.711734 -0.320371 4 6 0 0.708091 0.711723 -0.320418 5 6 0 1.893283 1.412034 -0.124607 6 6 0 3.081353 0.697421 0.096279 7 1 0 -0.743295 -2.245823 0.186461 8 1 0 4.007686 -1.241728 0.276854 9 1 0 1.899993 -2.500217 -0.120881 10 6 0 -0.649556 -1.325501 -0.420888 11 6 0 -0.649575 1.325464 -0.420976 12 1 0 1.899957 2.500236 -0.121045 13 1 0 4.007668 1.241803 0.276772 14 1 0 -0.743327 2.245825 0.186311 15 16 0 -1.703561 -0.000007 0.143464 16 8 0 -1.732483 0.000041 1.588322 17 8 0 -2.953762 -0.000040 -0.580528 18 1 0 -0.884800 1.654398 -1.451793 19 1 0 -0.884777 -1.654508 -1.451683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403914 0.000000 3 C 2.409609 1.390489 0.000000 4 C 2.791351 2.439954 1.423457 0.000000 5 C 2.431036 2.824051 2.439954 1.390489 0.000000 6 C 1.394792 2.431036 2.791351 2.409609 1.403914 7 H 4.127207 2.782731 2.171833 3.333246 4.519760 8 H 1.089490 2.158867 3.394824 3.880726 3.416771 9 H 2.166350 1.088228 2.158489 3.431764 3.912259 10 C 3.818614 2.561534 1.493334 2.450220 3.748055 11 C 4.275437 3.748055 2.450220 1.493334 2.561534 12 H 3.415796 3.912259 3.431764 2.158489 1.088228 13 H 2.156617 3.416771 3.880726 3.394824 2.158867 14 H 4.826879 4.519761 3.333246 2.171833 2.782731 15 S 4.835705 3.873373 2.556915 2.556915 3.873373 16 O 5.087784 4.251357 3.179022 3.179022 4.251356 17 O 6.112866 5.069089 3.739442 3.739442 5.069089 18 H 4.863943 4.345391 3.068555 2.169320 3.088351 19 H 4.363795 3.088350 2.169320 3.068556 4.345392 6 7 8 9 10 6 C 0.000000 7 H 4.826878 0.000000 8 H 2.156617 4.856768 0.000000 9 H 3.415796 2.673227 2.486837 0.000000 10 C 4.275437 1.106640 4.709964 2.823147 0.000000 11 C 3.818614 3.623790 5.363536 4.607189 2.650965 12 H 2.166350 5.441178 4.313136 5.000453 4.607188 13 H 1.089490 5.894348 2.483531 4.313136 5.363536 14 H 4.127208 4.491649 5.894349 5.441179 3.623790 15 S 4.835705 2.442878 5.846196 4.393920 1.785036 16 O 5.087784 2.826237 6.017597 4.729433 2.639454 17 O 6.112866 3.243143 7.123106 5.479150 2.663024 18 H 4.363795 4.232686 5.942406 5.175638 3.161946 19 H 4.863943 1.747337 5.205230 3.200187 1.107300 11 12 13 14 15 11 C 0.000000 12 H 2.823147 0.000000 13 H 4.709964 2.486837 0.000000 14 H 1.106640 2.673227 4.856768 0.000000 15 S 1.785036 4.393919 5.846196 2.442878 0.000000 16 O 2.639453 4.729432 6.017596 2.826236 1.445147 17 O 2.663024 5.479150 7.123106 3.243143 1.444702 18 H 1.107300 3.200188 5.205230 1.747337 2.439728 19 H 3.161947 5.175639 5.942406 4.232686 2.439728 16 17 18 19 16 O 0.000000 17 O 2.489063 0.000000 18 H 3.563392 2.788704 0.000000 19 H 3.563392 2.788704 3.308906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904269 0.7048859 0.6281783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6129596134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961433990882E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000510880 -0.000011781 -0.001207108 2 6 0.000326178 0.000035712 -0.000140188 3 6 0.000166364 0.000000203 0.000802416 4 6 0.000166366 -0.000000146 0.000802415 5 6 0.000326181 -0.000035715 -0.000140196 6 6 0.000510882 0.000011709 -0.001207115 7 1 0.000024218 0.000043311 0.000165286 8 1 0.000044329 0.000004011 -0.000176506 9 1 0.000026855 0.000003039 -0.000013042 10 6 0.000175579 -0.000119596 0.001287541 11 6 0.000175577 0.000119685 0.001287536 12 1 0.000026855 -0.000003040 -0.000013043 13 1 0.000044330 -0.000004022 -0.000176507 14 1 0.000024218 -0.000043300 0.000165290 15 16 -0.000758648 0.000000000 0.000194223 16 8 -0.002683417 -0.000000025 -0.000012402 17 8 0.000834581 -0.000000055 -0.001905633 18 1 0.000029335 0.000082330 0.000143514 19 1 0.000029336 -0.000082319 0.000143519 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683417 RMS 0.000603590 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 = 0.005837014 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45489 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.085710 -0.697385 0.086140 2 6 0 1.895983 -1.411883 -0.125726 3 6 0 0.709350 -0.711647 -0.313619 4 6 0 0.709340 0.711636 -0.313666 5 6 0 1.895963 1.411901 -0.125819 6 6 0 3.085700 0.697434 0.086094 7 1 0 -0.740903 -2.242670 0.203948 8 1 0 4.013408 -1.241765 0.259372 9 1 0 1.902647 -2.500093 -0.122214 10 6 0 -0.648002 -1.326466 -0.409955 11 6 0 -0.648020 1.326429 -0.410044 12 1 0 1.902612 2.500112 -0.122378 13 1 0 4.013390 1.241839 0.259291 14 1 0 -0.740935 2.242673 0.203798 15 16 0 -1.705826 -0.000007 0.144029 16 8 0 -1.749498 0.000041 1.588518 17 8 0 -2.948661 -0.000041 -0.592771 18 1 0 -0.882132 1.663220 -1.438709 19 1 0 -0.882109 -1.663328 -1.438598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403868 0.000000 3 C 2.409791 1.390586 0.000000 4 C 2.791472 2.439831 1.423283 0.000000 5 C 2.430949 2.823784 2.439831 1.390586 0.000000 6 C 1.394819 2.430949 2.791472 2.409791 1.403868 7 H 4.128529 2.784252 2.171437 3.331524 4.518594 8 H 1.089488 2.158873 3.395017 3.880852 3.416707 9 H 2.166288 1.088237 2.158502 3.431595 3.912002 10 C 3.818698 2.561238 1.493214 2.450614 3.748485 11 C 4.275835 3.748485 2.450614 1.493214 2.561238 12 H 3.415726 3.912002 3.431595 2.158502 1.088237 13 H 2.156655 3.416707 3.880852 3.395017 2.158873 14 H 4.827110 4.518595 3.331524 2.171437 2.784252 15 S 4.842365 3.878038 2.559091 2.559091 3.878038 16 O 5.111045 4.268688 3.189132 3.189131 4.268687 17 O 6.112352 5.067742 3.737026 3.737026 5.067742 18 H 4.862241 4.347195 3.072237 2.168875 3.082962 19 H 4.359066 3.082961 2.168875 3.072237 4.347195 6 7 8 9 10 6 C 0.000000 7 H 4.827110 0.000000 8 H 2.156655 4.858843 0.000000 9 H 3.415726 2.676006 2.486827 0.000000 10 C 4.275835 1.106769 4.709980 2.822411 0.000000 11 C 3.818698 3.622717 5.364015 4.607714 2.652895 12 H 2.166288 5.439544 4.313101 5.000205 4.607714 13 H 1.089488 5.894758 2.483603 4.313101 5.364015 14 H 4.128529 4.485343 5.894758 5.439544 3.622717 15 S 4.842365 2.442171 5.853623 4.397999 1.784764 16 O 5.111044 2.822065 6.043162 4.745044 2.639472 17 O 6.112352 3.246281 7.123092 5.477854 2.661928 18 H 4.359066 4.239603 5.940432 5.178931 3.170390 19 H 4.862241 1.747436 5.198741 3.191851 1.107424 11 12 13 14 15 11 C 0.000000 12 H 2.822411 0.000000 13 H 4.709980 2.486827 0.000000 14 H 1.106769 2.676005 4.858843 0.000000 15 S 1.784764 4.397998 5.853622 2.442171 0.000000 16 O 2.639472 4.745043 6.043161 2.822065 1.445149 17 O 2.661928 5.477854 7.123092 3.246281 1.444824 18 H 1.107424 3.191851 5.198741 1.747436 2.439232 19 H 3.170390 5.178932 5.940432 4.239604 2.439232 16 17 18 19 16 O 0.000000 17 O 2.489180 0.000000 18 H 3.561262 2.784347 0.000000 19 H 3.561262 2.784347 3.326548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925850 0.7034178 0.6267521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5302494933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964492873514E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-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 0.000476661 -0.000011721 -0.001163849 2 6 0.000307974 0.000034920 -0.000138235 3 6 0.000160432 -0.000000253 0.000770533 4 6 0.000160432 0.000000308 0.000770531 5 6 0.000307976 -0.000034924 -0.000138240 6 6 0.000476662 0.000011651 -0.001163855 7 1 0.000023613 0.000043682 0.000160286 8 1 0.000040459 0.000003975 -0.000169892 9 1 0.000025320 0.000002976 -0.000012844 10 6 0.000168775 -0.000115231 0.001251194 11 6 0.000168774 0.000115318 0.001251191 12 1 0.000025321 -0.000002976 -0.000012844 13 1 0.000040460 -0.000003986 -0.000169893 14 1 0.000023614 -0.000043671 0.000160290 15 16 -0.000715843 0.000000001 0.000189294 16 8 -0.002586084 -0.000000025 -0.000036629 17 8 0.000839461 -0.000000053 -0.001829225 18 1 0.000027995 0.000079757 0.000141092 19 1 0.000027997 -0.000079746 0.000141096 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586084 RMS 0.000582024 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 = 0.006107107 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.69921 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.089917 -0.697400 0.075963 2 6 0 1.898601 -1.411751 -0.126963 3 6 0 0.710595 -0.711561 -0.306899 4 6 0 0.710585 0.711550 -0.306946 5 6 0 1.898581 1.411769 -0.127056 6 6 0 3.089907 0.697448 0.075918 7 1 0 -0.738491 -2.239400 0.221578 8 1 0 4.018927 -1.241801 0.241932 9 1 0 1.905239 -2.499971 -0.123574 10 6 0 -0.646450 -1.327426 -0.398947 11 6 0 -0.646469 1.327390 -0.399035 12 1 0 1.905204 2.499989 -0.123738 13 1 0 4.018909 1.241874 0.241850 14 1 0 -0.738523 2.239405 0.221428 15 16 0 -1.708031 -0.000007 0.144599 16 8 0 -1.766494 0.000041 1.588570 17 8 0 -2.943351 -0.000041 -0.604962 18 1 0 -0.879514 1.672116 -1.425443 19 1 0 -0.879490 -1.672223 -1.425332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403820 0.000000 3 C 2.409971 1.390684 0.000000 4 C 2.791591 2.439710 1.423111 0.000000 5 C 2.430862 2.823520 2.439710 1.390684 0.000000 6 C 1.394848 2.430862 2.791591 2.409971 1.403820 7 H 4.129852 2.785811 2.171044 3.329755 4.517381 8 H 1.089485 2.158876 3.395207 3.880976 3.416643 9 H 2.166227 1.088245 2.158517 3.431427 3.911747 10 C 3.818758 2.560932 1.493095 2.451006 3.748906 11 C 4.276210 3.748906 2.451006 1.493095 2.560932 12 H 3.415658 3.911747 3.431427 2.158517 1.088245 13 H 2.156693 3.416643 3.880976 3.395207 2.158876 14 H 4.827311 4.517382 3.329755 2.171044 2.785811 15 S 4.848852 3.882597 2.561232 2.561231 3.882597 16 O 5.134114 4.285922 3.199241 3.199241 4.285922 17 O 6.111488 5.066153 3.734491 3.734491 5.066153 18 H 4.860577 4.349047 3.075955 2.168441 3.077564 19 H 4.354350 3.077564 2.168441 3.075956 4.349047 6 7 8 9 10 6 C 0.000000 7 H 4.827311 0.000000 8 H 2.156693 4.860931 0.000000 9 H 3.415658 2.678869 2.486818 0.000000 10 C 4.276210 1.106896 4.709968 2.821668 0.000000 11 C 3.818758 3.621550 5.364466 4.608230 2.654816 12 H 2.166227 5.437847 4.313066 4.999960 4.608230 13 H 1.089485 5.895128 2.483674 4.313066 5.364466 14 H 4.129852 4.478805 5.895129 5.437847 3.621550 15 S 4.848852 2.441478 5.860851 4.401983 1.784499 16 O 5.134114 2.817899 6.068501 4.760579 2.639486 17 O 6.111488 3.249508 7.122676 5.476332 2.660854 18 H 4.354350 4.246472 5.938499 5.182279 3.178878 19 H 4.860577 1.747535 5.192256 3.183466 1.107546 11 12 13 14 15 11 C 0.000000 12 H 2.821668 0.000000 13 H 4.709968 2.486818 0.000000 14 H 1.106896 2.678868 4.860931 0.000000 15 S 1.784499 4.401983 5.860850 2.441478 0.000000 16 O 2.639486 4.760578 6.068500 2.817898 1.445154 17 O 2.660854 5.476332 7.122676 3.249508 1.444942 18 H 1.107546 3.183467 5.192256 1.747535 2.438743 19 H 3.178878 5.182280 5.938499 4.246472 2.438743 16 17 18 19 16 O 0.000000 17 O 2.489292 0.000000 18 H 3.559051 2.780058 0.000000 19 H 3.559051 2.780058 3.344339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946595 0.7019892 0.6253649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4496325472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967443723559E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443936 -0.000011654 -0.001121378 2 6 0.000290360 0.000034139 -0.000136058 3 6 0.000154522 -0.000000715 0.000739473 4 6 0.000154522 0.000000767 0.000739472 5 6 0.000290363 -0.000034143 -0.000136063 6 6 0.000443937 0.000011586 -0.001121383 7 1 0.000022999 0.000044013 0.000155249 8 1 0.000036775 0.000003941 -0.000163420 9 1 0.000023837 0.000002914 -0.000012621 10 6 0.000162060 -0.000110853 0.001214888 11 6 0.000162059 0.000110937 0.001214884 12 1 0.000023837 -0.000002914 -0.000012622 13 1 0.000036775 -0.000003951 -0.000163420 14 1 0.000023000 -0.000044002 0.000155253 15 16 -0.000674759 0.000000000 0.000184193 16 8 -0.002490095 -0.000000024 -0.000059528 17 8 0.000842443 -0.000000051 -0.001754180 18 1 0.000026713 0.000077144 0.000138627 19 1 0.000026714 -0.000077134 0.000138632 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490095 RMS 0.000560866 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 = 0.006395407 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94352 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.093986 -0.697415 0.065796 2 6 0 1.901158 -1.411621 -0.128224 3 6 0 0.711833 -0.711475 -0.300210 4 6 0 0.711823 0.711465 -0.300257 5 6 0 1.901138 1.411639 -0.128317 6 6 0 3.093976 0.697463 0.065750 7 1 0 -0.736060 -2.236013 0.239346 8 1 0 4.024244 -1.241836 0.224533 9 1 0 1.907767 -2.499850 -0.124959 10 6 0 -0.644902 -1.328380 -0.387863 11 6 0 -0.644921 1.328345 -0.387952 12 1 0 1.907732 2.499868 -0.125123 13 1 0 4.024226 1.241908 0.224452 14 1 0 -0.736092 2.236018 0.239197 15 16 0 -1.710177 -0.000007 0.145173 16 8 0 -1.783466 0.000040 1.588475 17 8 0 -2.937831 -0.000041 -0.617098 18 1 0 -0.876943 1.681083 -1.411997 19 1 0 -0.876919 -1.681190 -1.411885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403770 0.000000 3 C 2.410147 1.390784 0.000000 4 C 2.791709 2.439591 1.422939 0.000000 5 C 2.430776 2.823260 2.439591 1.390784 0.000000 6 C 1.394878 2.430776 2.791709 2.410147 1.403770 7 H 4.131181 2.787410 2.170653 3.327937 4.516122 8 H 1.089483 2.158879 3.395395 3.881098 3.416579 9 H 2.166165 1.088254 2.158531 3.431261 3.911496 10 C 3.818796 2.560618 1.492978 2.451396 3.749318 11 C 4.276565 3.749318 2.451396 1.492978 2.560618 12 H 3.415592 3.911496 3.431261 2.158531 1.088254 13 H 2.156732 3.416579 3.881098 3.395395 2.158879 14 H 4.827483 4.516122 3.327937 2.170653 2.787410 15 S 4.855168 3.887048 2.563334 2.563334 3.887048 16 O 5.156988 4.303057 3.209346 3.209346 4.303056 17 O 6.110277 5.064323 3.731836 3.731836 5.064323 18 H 4.858950 4.350947 3.079710 2.168018 3.072160 19 H 4.349648 3.072160 2.168018 3.079710 4.350947 6 7 8 9 10 6 C 0.000000 7 H 4.827483 0.000000 8 H 2.156732 4.863035 0.000000 9 H 3.415592 2.681819 2.486809 0.000000 10 C 4.276565 1.107023 4.709930 2.820918 0.000000 11 C 3.818796 3.620284 5.364892 4.608737 2.656725 12 H 2.166165 5.436087 4.313031 4.999718 4.608737 13 H 1.089483 5.895463 2.483744 4.313031 5.364892 14 H 4.131181 4.472031 5.895463 5.436088 3.620284 15 S 4.855168 2.440798 5.867880 4.405871 1.784240 16 O 5.156988 2.813741 6.093611 4.776035 2.639496 17 O 6.110277 3.252823 7.121859 5.474583 2.659803 18 H 4.349648 4.253284 5.936609 5.185680 3.187407 19 H 4.858951 1.747637 5.185779 3.175037 1.107667 11 12 13 14 15 11 C 0.000000 12 H 2.820918 0.000000 13 H 4.709930 2.486809 0.000000 14 H 1.107023 2.681819 4.863035 0.000000 15 S 1.784240 4.405871 5.867880 2.440798 0.000000 16 O 2.639496 4.776034 6.093610 2.813741 1.445161 17 O 2.659803 5.474583 7.121859 3.252823 1.445057 18 H 1.107667 3.175038 5.185779 1.747637 2.438262 19 H 3.187407 5.185681 5.936609 4.253284 2.438262 16 17 18 19 16 O 0.000000 17 O 2.489399 0.000000 18 H 3.556757 2.775843 0.000000 19 H 3.556757 2.775842 3.362273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966521 0.7005999 0.6240163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3711125753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970288485223E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412668 -0.000011576 -0.001079687 2 6 0.000273332 0.000033368 -0.000133685 3 6 0.000148650 -0.000001182 0.000709219 4 6 0.000148651 0.000001232 0.000709218 5 6 0.000273334 -0.000033373 -0.000133690 6 6 0.000412669 0.000011510 -0.001079692 7 1 0.000022377 0.000044303 0.000150180 8 1 0.000033271 0.000003907 -0.000157086 9 1 0.000022405 0.000002852 -0.000012378 10 6 0.000155439 -0.000106471 0.001178651 11 6 0.000155438 0.000106553 0.001178647 12 1 0.000022406 -0.000002852 -0.000012379 13 1 0.000033271 -0.000003917 -0.000157086 14 1 0.000022378 -0.000044293 0.000150184 15 16 -0.000635357 0.000000001 0.000178959 16 8 -0.002395507 -0.000000024 -0.000081094 17 8 0.000843600 -0.000000048 -0.001680530 18 1 0.000025486 0.000074496 0.000136123 19 1 0.000025487 -0.000074486 0.000136127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395507 RMS 0.000540116 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 = 0.006703251 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.18783 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.097916 -0.697431 0.055638 2 6 0 1.903653 -1.411493 -0.129509 3 6 0 0.713064 -0.711389 -0.293553 4 6 0 0.713054 0.711380 -0.293600 5 6 0 1.903633 1.411511 -0.129602 6 6 0 3.097906 0.697478 0.055593 7 1 0 -0.733611 -2.232505 0.257249 8 1 0 4.029361 -1.241870 0.207176 9 1 0 1.910231 -2.499731 -0.126367 10 6 0 -0.643357 -1.329327 -0.376707 11 6 0 -0.643376 1.329293 -0.376795 12 1 0 1.910195 2.499749 -0.126532 13 1 0 4.029343 1.241941 0.207094 14 1 0 -0.733643 2.232512 0.257101 15 16 0 -1.712264 -0.000007 0.145750 16 8 0 -1.800411 0.000040 1.588231 17 8 0 -2.932101 -0.000042 -0.629176 18 1 0 -0.874420 1.690118 -1.398370 19 1 0 -0.874396 -1.690224 -1.398257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403719 0.000000 3 C 2.410321 1.390884 0.000000 4 C 2.791824 2.439475 1.422769 0.000000 5 C 2.430692 2.823004 2.439475 1.390884 0.000000 6 C 1.394909 2.430692 2.791824 2.410321 1.403719 7 H 4.132518 2.789051 2.170264 3.326069 4.514816 8 H 1.089480 2.158880 3.395580 3.881218 3.416514 9 H 2.166104 1.088262 2.158547 3.431097 3.911248 10 C 3.818814 2.560297 1.492863 2.451783 3.749722 11 C 4.276900 3.749722 2.451783 1.492863 2.560297 12 H 3.415527 3.911248 3.431097 2.158547 1.088262 13 H 2.156770 3.416514 3.881218 3.395580 2.158880 14 H 4.827629 4.514816 3.326069 2.170264 2.789051 15 S 4.861312 3.891390 2.565398 2.565398 3.891390 16 O 5.179664 4.320087 3.219441 3.219441 4.320086 17 O 6.108717 5.062250 3.729059 3.729060 5.062250 18 H 4.857363 4.352894 3.083498 2.167606 3.066752 19 H 4.344964 3.066752 2.167606 3.083499 4.352894 6 7 8 9 10 6 C 0.000000 7 H 4.827628 0.000000 8 H 2.156770 4.865159 0.000000 9 H 3.415527 2.684860 2.486800 0.000000 10 C 4.276900 1.107148 4.709869 2.820164 0.000000 11 C 3.818814 3.618917 5.365293 4.609234 2.658620 12 H 2.166104 5.434265 4.312996 4.999480 4.609234 13 H 1.089480 5.895763 2.483811 4.312996 5.365293 14 H 4.132518 4.465017 5.895764 5.434265 3.618917 15 S 4.861312 2.440131 5.874713 4.409663 1.783988 16 O 5.179663 2.809597 6.118488 4.791405 2.639502 17 O 6.108717 3.256225 7.120644 5.472608 2.658776 18 H 4.344964 4.260032 5.934762 5.189133 3.195971 19 H 4.857364 1.747739 5.179311 3.166568 1.107786 11 12 13 14 15 11 C 0.000000 12 H 2.820164 0.000000 13 H 4.709869 2.486800 0.000000 14 H 1.107148 2.684860 4.865159 0.000000 15 S 1.783988 4.409663 5.874713 2.440131 0.000000 16 O 2.639502 4.791404 6.118488 2.809597 1.445172 17 O 2.658776 5.472608 7.120644 3.256225 1.445168 18 H 1.107786 3.166568 5.179311 1.747739 2.437788 19 H 3.195972 5.189133 5.934762 4.260032 2.437788 16 17 18 19 16 O 0.000000 17 O 2.489501 0.000000 18 H 3.554379 2.771706 0.000000 19 H 3.554379 2.771705 3.380342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985648 0.6992499 0.6227062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2946933213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973029097651E-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 0.000382834 -0.000011463 -0.001038773 2 6 0.000256863 0.000032605 -0.000131143 3 6 0.000142839 -0.000001672 0.000679748 4 6 0.000142839 0.000001720 0.000679747 5 6 0.000256864 -0.000032610 -0.000131145 6 6 0.000382835 0.000011400 -0.001038777 7 1 0.000021748 0.000044550 0.000145084 8 1 0.000029948 0.000003873 -0.000150888 9 1 0.000021023 0.000002792 -0.000012117 10 6 0.000148922 -0.000102097 0.001142513 11 6 0.000148921 0.000102177 0.001142510 12 1 0.000021023 -0.000002793 -0.000012117 13 1 0.000029948 -0.000003882 -0.000150888 14 1 0.000021749 -0.000044541 0.000145087 15 16 -0.000597630 0.000000001 0.000173611 16 8 -0.002302369 -0.000000023 -0.000101322 17 8 0.000843015 -0.000000046 -0.001608296 18 1 0.000024314 0.000071816 0.000133581 19 1 0.000024315 -0.000071807 0.000133586 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302369 RMS 0.000519772 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 = 0.007031785 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43215 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.101708 -0.697447 0.045491 2 6 0 1.906084 -1.411367 -0.130817 3 6 0 0.714287 -0.711305 -0.286927 4 6 0 0.714277 0.711296 -0.286974 5 6 0 1.906064 1.411385 -0.130910 6 6 0 3.101699 0.697494 0.045445 7 1 0 -0.731145 -2.228875 0.275283 8 1 0 4.034279 -1.241903 0.189860 9 1 0 1.912629 -2.499613 -0.127799 10 6 0 -0.641817 -1.330266 -0.365478 11 6 0 -0.641836 1.330233 -0.365566 12 1 0 1.912593 2.499632 -0.127964 13 1 0 4.034261 1.241973 0.189778 14 1 0 -0.731177 2.228883 0.275134 15 16 0 -1.714292 -0.000007 0.146330 16 8 0 -1.817326 0.000040 1.587838 17 8 0 -2.926163 -0.000042 -0.641193 18 1 0 -0.871943 1.699216 -1.384562 19 1 0 -0.871919 -1.699321 -1.384449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403668 0.000000 3 C 2.410492 1.390984 0.000000 4 C 2.791938 2.439361 1.422601 0.000000 5 C 2.430608 2.822751 2.439361 1.390984 0.000000 6 C 1.394941 2.430608 2.791938 2.410492 1.403668 7 H 4.133865 2.790738 2.169879 3.324152 4.513464 8 H 1.089478 2.158880 3.395763 3.881336 3.416450 9 H 2.166043 1.088271 2.158562 3.430936 3.911005 10 C 3.818813 2.559969 1.492750 2.452168 3.750116 11 C 4.277216 3.750116 2.452168 1.492750 2.559969 12 H 3.415464 3.911005 3.430936 2.158562 1.088271 13 H 2.156809 3.416450 3.881336 3.395763 2.158880 14 H 4.827748 4.513464 3.324152 2.169879 2.790738 15 S 4.867284 3.895622 2.567422 2.567422 3.895622 16 O 5.202136 4.337006 3.229523 3.229523 4.337006 17 O 6.106811 5.059934 3.726161 3.726161 5.059934 18 H 4.855816 4.354887 3.087319 2.167206 3.061342 19 H 4.340299 3.061342 2.167206 3.087320 4.354887 6 7 8 9 10 6 C 0.000000 7 H 4.827748 0.000000 8 H 2.156809 4.867307 0.000000 9 H 3.415464 2.687995 2.486793 0.000000 10 C 4.277216 1.107272 4.709785 2.819407 0.000000 11 C 3.818813 3.617445 5.365671 4.609722 2.660498 12 H 2.166043 5.432379 4.312963 4.999245 4.609722 13 H 1.089478 5.896032 2.483876 4.312963 5.365671 14 H 4.133866 4.457758 5.896032 5.432379 3.617445 15 S 4.867284 2.439479 5.881349 4.413358 1.783743 16 O 5.202136 2.805468 6.143129 4.806687 2.639504 17 O 6.106811 3.259713 7.119032 5.470405 2.657772 18 H 4.340299 4.266710 5.932959 5.192635 3.204568 19 H 4.855817 1.747843 5.172858 3.158060 1.107904 11 12 13 14 15 11 C 0.000000 12 H 2.819407 0.000000 13 H 4.709785 2.486793 0.000000 14 H 1.107272 2.687994 4.867307 0.000000 15 S 1.783743 4.413358 5.881349 2.439479 0.000000 16 O 2.639504 4.806686 6.143129 2.805468 1.445186 17 O 2.657772 5.470405 7.119032 3.259713 1.445276 18 H 1.107904 3.158061 5.172858 1.747843 2.437323 19 H 3.204568 5.192636 5.932959 4.266710 2.437323 16 17 18 19 16 O 0.000000 17 O 2.489599 0.000000 18 H 3.551917 2.767652 0.000000 19 H 3.551917 2.767651 3.398537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003992 0.6979390 0.6214343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2203771090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975667492015E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354367 -0.000011370 -0.000998635 2 6 0.000241009 0.000031859 -0.000128438 3 6 0.000137071 -0.000002143 0.000651050 4 6 0.000137072 0.000002189 0.000651047 5 6 0.000241010 -0.000031864 -0.000128440 6 6 0.000354368 0.000011309 -0.000998639 7 1 0.000021115 0.000044754 0.000139968 8 1 0.000026788 0.000003840 -0.000144826 9 1 0.000019694 0.000002733 -0.000011842 10 6 0.000142506 -0.000097737 0.001106495 11 6 0.000142504 0.000097812 0.001106491 12 1 0.000019694 -0.000002733 -0.000011842 13 1 0.000026788 -0.000003850 -0.000144827 14 1 0.000021116 -0.000044745 0.000139972 15 16 -0.000561471 0.000000001 0.000168192 16 8 -0.002210729 -0.000000023 -0.000120222 17 8 0.000840716 -0.000000044 -0.001537516 18 1 0.000023191 0.000069110 0.000131004 19 1 0.000023192 -0.000069100 0.000131007 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210729 RMS 0.000499832 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 = 0.007383337 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.67646 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.105363 -0.697464 0.035353 2 6 0 1.908451 -1.411243 -0.132147 3 6 0 0.715502 -0.711221 -0.280332 4 6 0 0.715492 0.711213 -0.280379 5 6 0 1.908431 1.411261 -0.132240 6 6 0 3.105353 0.697510 0.035307 7 1 0 -0.728663 -2.225120 0.293441 8 1 0 4.038999 -1.241936 0.172586 9 1 0 1.914961 -2.499498 -0.129252 10 6 0 -0.640281 -1.331196 -0.354179 11 6 0 -0.640300 1.331163 -0.354267 12 1 0 1.914925 2.499516 -0.129417 13 1 0 4.038981 1.242004 0.172504 14 1 0 -0.728695 2.225129 0.293293 15 16 0 -1.716261 -0.000007 0.146912 16 8 0 -1.834206 0.000040 1.587294 17 8 0 -2.920016 -0.000042 -0.653148 18 1 0 -0.869512 1.708374 -1.370574 19 1 0 -0.869488 -1.708478 -1.370460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403615 0.000000 3 C 2.410660 1.391085 0.000000 4 C 2.792050 2.439250 1.422434 0.000000 5 C 2.430525 2.822503 2.439250 1.391085 0.000000 6 C 1.394974 2.430525 2.792050 2.410660 1.403615 7 H 4.135227 2.792471 2.169497 3.322184 4.512066 8 H 1.089476 2.158879 3.395942 3.881451 3.416385 9 H 2.165982 1.088279 2.158578 3.430776 3.910765 10 C 3.818796 2.559637 1.492638 2.452549 3.750501 11 C 4.277513 3.750501 2.452549 1.492638 2.559637 12 H 3.415402 3.910765 3.430776 2.158578 1.088279 13 H 2.156847 3.416385 3.881451 3.395942 2.158879 14 H 4.827845 4.512066 3.322184 2.169497 2.792471 15 S 4.873085 3.899743 2.569404 2.569403 3.899743 16 O 5.224402 4.353812 3.239588 3.239588 4.353812 17 O 6.104558 5.057374 3.723139 3.723139 5.057374 18 H 4.854310 4.356925 3.091171 2.166816 3.055932 19 H 4.335655 3.055931 2.166817 3.091171 4.356925 6 7 8 9 10 6 C 0.000000 7 H 4.827844 0.000000 8 H 2.156847 4.869482 0.000000 9 H 3.415402 2.691226 2.486786 0.000000 10 C 4.277513 1.107395 4.709682 2.818649 0.000000 11 C 3.818796 3.615866 5.366027 4.610200 2.662359 12 H 2.165982 5.430429 4.312929 4.999014 4.610200 13 H 1.089476 5.896271 2.483940 4.312929 5.366027 14 H 4.135227 4.450250 5.896271 5.430429 3.615866 15 S 4.873085 2.438842 5.887789 4.416955 1.783505 16 O 5.224402 2.801360 6.167531 4.821874 2.639501 17 O 6.104558 3.263286 7.117024 5.467975 2.656793 18 H 4.335655 4.273308 5.931201 5.196187 3.213190 19 H 4.854310 1.747947 5.166420 3.149518 1.108019 11 12 13 14 15 11 C 0.000000 12 H 2.818649 0.000000 13 H 4.709682 2.486786 0.000000 14 H 1.107395 2.691226 4.869482 0.000000 15 S 1.783505 4.416955 5.887789 2.438842 0.000000 16 O 2.639501 4.821874 6.167531 2.801360 1.445203 17 O 2.656793 5.467975 7.117024 3.263286 1.445380 18 H 1.108019 3.149519 5.166420 1.747947 2.436865 19 H 3.213190 5.196187 5.931202 4.273308 2.436865 16 17 18 19 16 O 0.000000 17 O 2.489692 0.000000 18 H 3.549369 2.763685 0.000000 19 H 3.549370 2.763685 3.416852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021570 0.6966670 0.6202005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1481668707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978205589364E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327247 -0.000011272 -0.000959270 2 6 0.000225736 0.000031127 -0.000125590 3 6 0.000131374 -0.000002613 0.000623106 4 6 0.000131374 0.000002657 0.000623106 5 6 0.000225737 -0.000031132 -0.000125592 6 6 0.000327248 0.000011214 -0.000959274 7 1 0.000020476 0.000044912 0.000134838 8 1 0.000023791 0.000003808 -0.000138899 9 1 0.000018415 0.000002674 -0.000011554 10 6 0.000136200 -0.000093401 0.001070624 11 6 0.000136199 0.000093475 0.001070620 12 1 0.000018416 -0.000002675 -0.000011554 13 1 0.000023791 -0.000003817 -0.000138899 14 1 0.000020477 -0.000044903 0.000134841 15 16 -0.000526878 0.000000001 0.000162719 16 8 -0.002120622 -0.000000022 -0.000137799 17 8 0.000836783 -0.000000042 -0.001468206 18 1 0.000022117 0.000066378 0.000128390 19 1 0.000022118 -0.000066370 0.000128394 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120622 RMS 0.000480295 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 = 0.007759194 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.92077 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.108881 -0.697481 0.025227 2 6 0 1.910753 -1.411121 -0.133498 3 6 0 0.716707 -0.711139 -0.273767 4 6 0 0.716697 0.711130 -0.273814 5 6 0 1.910733 1.411139 -0.133591 6 6 0 3.108871 0.697526 0.025181 7 1 0 -0.726165 -2.221239 0.311721 8 1 0 4.043522 -1.241967 0.155353 9 1 0 1.917226 -2.499385 -0.130726 10 6 0 -0.638750 -1.332115 -0.342810 11 6 0 -0.638768 1.332083 -0.342899 12 1 0 1.917190 2.499403 -0.130891 13 1 0 4.043504 1.242035 0.155272 14 1 0 -0.726197 2.221249 0.311573 15 16 0 -1.718171 -0.000007 0.147496 16 8 0 -1.851050 0.000040 1.586598 17 8 0 -2.913663 -0.000043 -0.665038 18 1 0 -0.867127 1.717588 -1.356405 19 1 0 -0.867103 -1.717690 -1.356291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403562 0.000000 3 C 2.410825 1.391185 0.000000 4 C 2.792159 2.439141 1.422269 0.000000 5 C 2.430444 2.822260 2.439141 1.391185 0.000000 6 C 1.395007 2.430444 2.792159 2.410825 1.403562 7 H 4.136604 2.794253 2.169119 3.320164 4.510621 8 H 1.089474 2.158877 3.396119 3.881564 3.416321 9 H 2.165922 1.088287 2.158594 3.430620 3.910530 10 C 3.818762 2.559300 1.492528 2.452926 3.750877 11 C 4.277794 3.750877 2.452926 1.492528 2.559300 12 H 3.415342 3.910530 3.430620 2.158594 1.088287 13 H 2.156885 3.416321 3.881564 3.396119 2.158877 14 H 4.827919 4.510621 3.320165 2.169120 2.794253 15 S 4.878714 3.903754 2.571342 2.571342 3.903753 16 O 5.246458 4.370500 3.249632 3.249632 4.370499 17 O 6.101960 5.054569 3.719991 3.719991 5.054569 18 H 4.852845 4.359006 3.095052 2.166439 3.050523 19 H 4.331035 3.050523 2.166439 3.095052 4.359007 6 7 8 9 10 6 C 0.000000 7 H 4.827918 0.000000 8 H 2.156885 4.871688 0.000000 9 H 3.415342 2.694558 2.486780 0.000000 10 C 4.277794 1.107517 4.709560 2.817891 0.000000 11 C 3.818762 3.614175 5.366361 4.610669 2.664198 12 H 2.165922 5.428415 4.312896 4.998788 4.610669 13 H 1.089474 5.896481 2.484002 4.312896 5.366361 14 H 4.136604 4.442488 5.896481 5.428416 3.614175 15 S 4.878714 2.438219 5.894034 4.420453 1.783273 16 O 5.246458 2.797276 6.191690 4.836965 2.639493 17 O 6.101960 3.266943 7.114621 5.465316 2.655838 18 H 4.331035 4.279821 5.929490 5.199785 3.221834 19 H 4.852845 1.748052 5.160002 3.140946 1.108132 11 12 13 14 15 11 C 0.000000 12 H 2.817891 0.000000 13 H 4.709560 2.486780 0.000000 14 H 1.107517 2.694558 4.871688 0.000000 15 S 1.783273 4.420453 5.894034 2.438219 0.000000 16 O 2.639493 4.836964 6.191689 2.797276 1.445223 17 O 2.655839 5.465317 7.114621 3.266943 1.445480 18 H 1.108132 3.140946 5.160002 1.748052 2.436417 19 H 3.221834 5.199785 5.929490 4.279821 2.436417 16 17 18 19 16 O 0.000000 17 O 2.489781 0.000000 18 H 3.546736 2.759810 0.000000 19 H 3.546736 2.759809 3.435278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038400 0.6954339 0.6190046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0780648273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980645297681E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301440 -0.000011163 -0.000920677 2 6 0.000211036 0.000030409 -0.000122614 3 6 0.000125754 -0.000003087 0.000595906 4 6 0.000125755 0.000003129 0.000595904 5 6 0.000211037 -0.000030414 -0.000122616 6 6 0.000301441 0.000011107 -0.000920680 7 1 0.000019835 0.000045024 0.000129696 8 1 0.000020954 0.000003777 -0.000133103 9 1 0.000017188 0.000002617 -0.000011254 10 6 0.000130006 -0.000089097 0.001034920 11 6 0.000130005 0.000089168 0.001034915 12 1 0.000017188 -0.000002617 -0.000011255 13 1 0.000020954 -0.000003786 -0.000133103 14 1 0.000019836 -0.000045015 0.000129700 15 16 -0.000493813 0.000000001 0.000157206 16 8 -0.002032079 -0.000000022 -0.000154062 17 8 0.000831278 -0.000000039 -0.001400376 18 1 0.000021092 0.000063628 0.000125744 19 1 0.000021093 -0.000063619 0.000125748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032079 RMS 0.000461157 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 = 0.008161340 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.16509 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112261 -0.697498 0.015112 2 6 0 1.912989 -1.411001 -0.134870 3 6 0 0.717902 -0.711057 -0.267232 4 6 0 0.717891 0.711049 -0.267279 5 6 0 1.912969 1.411019 -0.134963 6 6 0 3.112251 0.697543 0.015066 7 1 0 -0.723654 -2.217228 0.330116 8 1 0 4.047850 -1.241998 0.138163 9 1 0 1.919423 -2.499273 -0.132221 10 6 0 -0.637224 -1.333023 -0.331374 11 6 0 -0.637242 1.332992 -0.331463 12 1 0 1.919388 2.499292 -0.132385 13 1 0 4.047832 1.242064 0.138081 14 1 0 -0.723685 2.217240 0.329969 15 16 0 -1.720022 -0.000007 0.148082 16 8 0 -1.867854 0.000040 1.585747 17 8 0 -2.907103 -0.000043 -0.676861 18 1 0 -0.864787 1.726852 -1.342056 19 1 0 -0.864763 -1.726954 -1.341941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403508 0.000000 3 C 2.410987 1.391286 0.000000 4 C 2.792267 2.439035 1.422106 0.000000 5 C 2.430364 2.822021 2.439035 1.391286 0.000000 6 C 1.395041 2.430364 2.792267 2.410987 1.403508 7 H 4.138000 2.796087 2.168746 3.318094 4.509131 8 H 1.089472 2.158874 3.396292 3.881675 3.416257 9 H 2.165863 1.088294 2.158611 3.430465 3.910299 10 C 3.818714 2.558961 1.492421 2.453299 3.751243 11 C 4.278057 3.751243 2.453299 1.492421 2.558961 12 H 3.415284 3.910299 3.430465 2.158611 1.088294 13 H 2.156923 3.416257 3.881675 3.396292 2.158874 14 H 4.827972 4.509131 3.318094 2.168746 2.796087 15 S 4.884172 3.907651 2.573237 2.573237 3.907651 16 O 5.268301 4.387064 3.259650 3.259650 4.387064 17 O 6.099017 5.051519 3.716718 3.716718 5.051519 18 H 4.851421 4.361131 3.098960 2.166073 3.045120 19 H 4.326441 3.045120 2.166073 3.098960 4.361131 6 7 8 9 10 6 C 0.000000 7 H 4.827972 0.000000 8 H 2.156923 4.873927 0.000000 9 H 3.415284 2.697992 2.486775 0.000000 10 C 4.278057 1.107637 4.709423 2.817135 0.000000 11 C 3.818714 3.612370 5.366675 4.611127 2.666014 12 H 2.165863 5.426338 4.312864 4.998565 4.611127 13 H 1.089472 5.896665 2.484062 4.312864 5.366675 14 H 4.138000 4.434469 5.896665 5.426338 3.612370 15 S 4.884172 2.437613 5.900083 4.423852 1.783048 16 O 5.268301 2.793220 6.215601 4.851953 2.639481 17 O 6.099017 3.270682 7.111827 5.462430 2.654910 18 H 4.326441 4.286240 5.927826 5.203428 3.230495 19 H 4.851421 1.748158 5.153606 3.132347 1.108243 11 12 13 14 15 11 C 0.000000 12 H 2.817135 0.000000 13 H 4.709423 2.486775 0.000000 14 H 1.107637 2.697992 4.873927 0.000000 15 S 1.783048 4.423852 5.900083 2.437613 0.000000 16 O 2.639481 4.851952 6.215601 2.793220 1.445246 17 O 2.654910 5.462430 7.111827 3.270682 1.445576 18 H 1.108243 3.132347 5.153606 1.748158 2.435977 19 H 3.230495 5.203429 5.927826 4.286240 2.435977 16 17 18 19 16 O 0.000000 17 O 2.489866 0.000000 18 H 3.544017 2.756030 0.000000 19 H 3.544017 2.756030 3.453806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054498 0.6942395 0.6178464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0100729314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982988509136E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276908 -0.000011053 -0.000882851 2 6 0.000196913 0.000029706 -0.000119520 3 6 0.000120219 -0.000003555 0.000569435 4 6 0.000120219 0.000003595 0.000569436 5 6 0.000196914 -0.000029711 -0.000119521 6 6 0.000276909 0.000010999 -0.000882855 7 1 0.000019191 0.000045088 0.000124551 8 1 0.000018271 0.000003746 -0.000127438 9 1 0.000016010 0.000002561 -0.000010945 10 6 0.000123929 -0.000084836 0.000999402 11 6 0.000123928 0.000084904 0.000999398 12 1 0.000016010 -0.000002561 -0.000010945 13 1 0.000018271 -0.000003755 -0.000127438 14 1 0.000019191 -0.000045079 0.000124553 15 16 -0.000462240 0.000000001 0.000151669 16 8 -0.001945126 -0.000000022 -0.000169026 17 8 0.000824257 -0.000000038 -0.001334037 18 1 0.000020114 0.000060861 0.000123065 19 1 0.000020115 -0.000060853 0.000123068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945126 RMS 0.000442414 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 = 0.008589076 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.40940 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.115504 -0.697516 0.005008 2 6 0 1.915159 -1.410884 -0.136263 3 6 0 0.719085 -0.710977 -0.260726 4 6 0 0.719075 0.710970 -0.260773 5 6 0 1.915139 1.410902 -0.136356 6 6 0 3.115494 0.697560 0.004963 7 1 0 -0.721128 -2.213088 0.348623 8 1 0 4.051983 -1.242027 0.121015 9 1 0 1.921553 -2.499165 -0.133734 10 6 0 -0.635703 -1.333918 -0.319871 11 6 0 -0.635722 1.333887 -0.319960 12 1 0 1.921518 2.499183 -0.133899 13 1 0 4.051965 1.242093 0.120933 14 1 0 -0.721160 2.213101 0.348476 15 16 0 -1.721814 -0.000007 0.148670 16 8 0 -1.884614 0.000039 1.584742 17 8 0 -2.900337 -0.000043 -0.688613 18 1 0 -0.862491 1.736164 -1.327527 19 1 0 -0.862467 -1.736264 -1.327411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403453 0.000000 3 C 2.411145 1.391386 0.000000 4 C 2.792372 2.438931 1.421946 0.000000 5 C 2.430285 2.821787 2.438931 1.391386 0.000000 6 C 1.395075 2.430285 2.792372 2.411145 1.403453 7 H 4.139417 2.797973 2.168377 3.315970 4.507595 8 H 1.089469 2.158871 3.396461 3.881782 3.416194 9 H 2.165804 1.088302 2.158627 3.430314 3.910073 10 C 3.818653 2.558619 1.492315 2.453667 3.751601 11 C 4.278306 3.751601 2.453667 1.492315 2.558619 12 H 3.415228 3.910073 3.430314 2.158627 1.088302 13 H 2.156960 3.416194 3.881782 3.396461 2.158871 14 H 4.828006 4.507595 3.315971 2.168377 2.797973 15 S 4.889458 3.911436 2.575086 2.575086 3.911436 16 O 5.289926 4.403502 3.269639 3.269639 4.403502 17 O 6.095729 5.048224 3.713318 3.713318 5.048224 18 H 4.850041 4.363297 3.102893 2.165719 3.039723 19 H 4.321874 3.039722 2.165719 3.102893 4.363298 6 7 8 9 10 6 C 0.000000 7 H 4.828006 0.000000 8 H 2.156960 4.876203 0.000000 9 H 3.415228 2.701531 2.486770 0.000000 10 C 4.278306 1.107755 4.709270 2.816382 0.000000 11 C 3.818653 3.610447 5.366971 4.611575 2.667805 12 H 2.165804 5.424196 4.312832 4.998348 4.611575 13 H 1.089469 5.896824 2.484120 4.312832 5.366971 14 H 4.139418 4.426188 5.896825 5.424196 3.610447 15 S 4.889458 2.437022 5.905939 4.427151 1.782830 16 O 5.289926 2.789197 6.239263 4.866835 2.639464 17 O 6.095729 3.274503 7.108641 5.459315 2.654007 18 H 4.321874 4.292557 5.926209 5.207116 3.239167 19 H 4.850041 1.748264 5.147235 3.123724 1.108351 11 12 13 14 15 11 C 0.000000 12 H 2.816382 0.000000 13 H 4.709270 2.486770 0.000000 14 H 1.107755 2.701531 4.876203 0.000000 15 S 1.782830 4.427150 5.905939 2.437022 0.000000 16 O 2.639464 4.866834 6.239263 2.789197 1.445271 17 O 2.654008 5.459315 7.108641 3.274503 1.445669 18 H 1.108351 3.123724 5.147235 1.748264 2.435545 19 H 3.239167 5.207116 5.926209 4.292557 2.435545 16 17 18 19 16 O 0.000000 17 O 2.489947 0.000000 18 H 3.541210 2.752352 0.000000 19 H 3.541210 2.752352 3.472428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069883 0.6930838 0.6167257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9441953263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985237097431E-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 0.000253619 -0.000010934 -0.000845795 2 6 0.000183354 0.000029020 -0.000116323 3 6 0.000114775 -0.000004010 0.000543691 4 6 0.000114775 0.000004048 0.000543689 5 6 0.000183354 -0.000029025 -0.000116324 6 6 0.000253619 0.000010882 -0.000845798 7 1 0.000018543 0.000045101 0.000119416 8 1 0.000015737 0.000003716 -0.000121900 9 1 0.000014884 0.000002503 -0.000010626 10 6 0.000117992 -0.000080668 0.000964088 11 6 0.000117991 0.000080734 0.000964084 12 1 0.000014884 -0.000002504 -0.000010626 13 1 0.000015737 -0.000003724 -0.000121900 14 1 0.000018543 -0.000045093 0.000119420 15 16 -0.000432126 0.000000001 0.000146107 16 8 -0.001859800 -0.000000021 -0.000182644 17 8 0.000815760 -0.000000035 -0.001269216 18 1 0.000019179 0.000058072 0.000120327 19 1 0.000019180 -0.000058063 0.000120331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859800 RMS 0.000424063 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 = 0.009041705 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.65371 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.118611 -0.697533 -0.005083 2 6 0 1.917261 -1.410770 -0.137675 3 6 0 0.720257 -0.710898 -0.254249 4 6 0 0.720247 0.710891 -0.254296 5 6 0 1.917241 1.410788 -0.137768 6 6 0 3.118601 0.697577 -0.005129 7 1 0 -0.718591 -2.208815 0.367235 8 1 0 4.055923 -1.242056 0.103909 9 1 0 1.923614 -2.499058 -0.135265 10 6 0 -0.634189 -1.334799 -0.308304 11 6 0 -0.634208 1.334769 -0.308393 12 1 0 1.923578 2.499076 -0.135430 13 1 0 4.055906 1.242120 0.103827 14 1 0 -0.718622 2.208829 0.367088 15 16 0 -1.723547 -0.000007 0.149258 16 8 0 -1.901327 0.000039 1.583580 17 8 0 -2.893366 -0.000044 -0.700293 18 1 0 -0.860239 1.745518 -1.312819 19 1 0 -0.860215 -1.745617 -1.312703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403399 0.000000 3 C 2.411299 1.391485 0.000000 4 C 2.792475 2.438830 1.421789 0.000000 5 C 2.430208 2.821558 2.438830 1.391485 0.000000 6 C 1.395110 2.430208 2.792475 2.411299 1.403399 7 H 4.140858 2.799915 2.168013 3.313795 4.506014 8 H 1.089467 2.158866 3.396628 3.881888 3.416131 9 H 2.165746 1.088309 2.158644 3.430166 3.909852 10 C 3.818580 2.558277 1.492212 2.454029 3.751949 11 C 4.278539 3.751949 2.454029 1.492212 2.558277 12 H 3.415173 3.909852 3.430166 2.158644 1.088309 13 H 2.156998 3.416131 3.881888 3.396628 2.158866 14 H 4.828023 4.506014 3.313795 2.168013 2.799915 15 S 4.894574 3.915107 2.576889 2.576889 3.915107 16 O 5.311330 4.419810 3.279596 3.279596 4.419809 17 O 6.092099 5.044682 3.709789 3.709789 5.044682 18 H 4.848702 4.365504 3.106849 2.165377 3.034334 19 H 4.317337 3.034334 2.165377 3.106850 4.365504 6 7 8 9 10 6 C 0.000000 7 H 4.828023 0.000000 8 H 2.156998 4.878519 0.000000 9 H 3.415173 2.705179 2.486766 0.000000 10 C 4.278539 1.107872 4.709105 2.815634 0.000000 11 C 3.818580 3.608404 5.367248 4.612012 2.669568 12 H 2.165746 5.421989 4.312801 4.998135 4.612012 13 H 1.089467 5.896961 2.484176 4.312801 5.367248 14 H 4.140858 4.417644 5.896961 5.421990 3.608404 15 S 4.894573 2.436448 5.911600 4.430349 1.782619 16 O 5.311330 2.785210 6.262672 4.881607 2.639443 17 O 6.092099 3.278404 7.105065 5.455971 2.653132 18 H 4.317337 4.298766 5.924641 5.210844 3.247845 19 H 4.848703 1.748371 5.140892 3.115082 1.108457 11 12 13 14 15 11 C 0.000000 12 H 2.815634 0.000000 13 H 4.709105 2.486766 0.000000 14 H 1.107872 2.705179 4.878519 0.000000 15 S 1.782619 4.430349 5.911600 2.436448 0.000000 16 O 2.639443 4.881607 6.262672 2.785210 1.445298 17 O 2.653132 5.455971 7.105065 3.278404 1.445757 18 H 1.108457 3.115082 5.140892 1.748371 2.435123 19 H 3.247845 5.210844 5.924641 4.298766 2.435123 16 17 18 19 16 O 0.000000 17 O 2.490024 0.000000 18 H 3.538317 2.748777 0.000000 19 H 3.538317 2.748777 3.491134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084570 0.6919665 0.6156425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8804283808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987392914016E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231538 -0.000010812 -0.000809493 2 6 0.000170358 0.000028351 -0.000113023 3 6 0.000109438 -0.000004483 0.000518641 4 6 0.000109438 0.000004519 0.000518643 5 6 0.000170358 -0.000028356 -0.000113024 6 6 0.000231538 0.000010761 -0.000809496 7 1 0.000017896 0.000045064 0.000114275 8 1 0.000013346 0.000003686 -0.000116492 9 1 0.000013805 0.000002451 -0.000010301 10 6 0.000112143 -0.000076509 0.000928995 11 6 0.000112142 0.000076573 0.000928992 12 1 0.000013805 -0.000002452 -0.000010301 13 1 0.000013346 -0.000003693 -0.000116493 14 1 0.000017896 -0.000045056 0.000114278 15 16 -0.000403423 0.000000002 0.000140571 16 8 -0.001776085 -0.000000021 -0.000195059 17 8 0.000805882 -0.000000033 -0.001205884 18 1 0.000018289 0.000055285 0.000117584 19 1 0.000018290 -0.000055277 0.000117587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776085 RMS 0.000406097 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 = 0.009535353 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.89803 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.121581 -0.697551 -0.015161 2 6 0 1.919295 -1.410658 -0.139105 3 6 0 0.721415 -0.710820 -0.247800 4 6 0 0.721405 0.710814 -0.247847 5 6 0 1.919275 1.410676 -0.139198 6 6 0 3.121571 0.697594 -0.015207 7 1 0 -0.716042 -2.204408 0.385947 8 1 0 4.059671 -1.242084 0.086845 9 1 0 1.925605 -2.498954 -0.136815 10 6 0 -0.632681 -1.335665 -0.296674 11 6 0 -0.632700 1.335636 -0.296762 12 1 0 1.925570 2.498973 -0.136979 13 1 0 4.059654 1.242147 0.086764 14 1 0 -0.716073 2.204424 0.385800 15 16 0 -1.725220 -0.000007 0.149847 16 8 0 -1.917990 0.000039 1.582262 17 8 0 -2.886191 -0.000044 -0.711899 18 1 0 -0.858030 1.754909 -1.297933 19 1 0 -0.858005 -1.755007 -1.297816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403344 0.000000 3 C 2.411450 1.391583 0.000000 4 C 2.792575 2.438731 1.421634 0.000000 5 C 2.430133 2.821335 2.438731 1.391583 0.000000 6 C 1.395145 2.430133 2.792575 2.411450 1.403344 7 H 4.142325 2.801914 2.167654 3.311566 4.504388 8 H 1.089466 2.158861 3.396790 3.881990 3.416069 9 H 2.165690 1.088317 2.158661 3.430020 3.909637 10 C 3.818497 2.557935 1.492111 2.454386 3.752288 11 C 4.278758 3.752288 2.454386 1.492111 2.557935 12 H 3.415120 3.909637 3.430020 2.158661 1.088317 13 H 2.157034 3.416069 3.881990 3.396790 2.158861 14 H 4.828024 4.504388 3.311566 2.167654 2.801914 15 S 4.899518 3.918663 2.578644 2.578644 3.918663 16 O 5.332511 4.435982 3.289515 3.289515 4.435981 17 O 6.088126 5.040895 3.706132 3.706132 5.040895 18 H 4.847408 4.367749 3.110827 2.165047 3.028958 19 H 4.312832 3.028958 2.165047 3.110827 4.367749 6 7 8 9 10 6 C 0.000000 7 H 4.828024 0.000000 8 H 2.157034 4.880878 0.000000 9 H 3.415120 2.708937 2.486762 0.000000 10 C 4.278758 1.107987 4.708929 2.814894 0.000000 11 C 3.818497 3.606238 5.367508 4.612439 2.671301 12 H 2.165690 5.419719 4.312770 4.997927 4.612439 13 H 1.089466 5.897077 2.484230 4.312770 5.367508 14 H 4.142325 4.408831 5.897078 5.419719 3.606238 15 S 4.899518 2.435891 5.917068 4.433446 1.782415 16 O 5.332511 2.781265 6.285824 4.896266 2.639418 17 O 6.088126 3.282382 7.101102 5.452399 2.652282 18 H 4.312832 4.304858 5.923121 5.214611 3.256524 19 H 4.847408 1.748477 5.134581 3.106424 1.108560 11 12 13 14 15 11 C 0.000000 12 H 2.814894 0.000000 13 H 4.708929 2.486762 0.000000 14 H 1.107987 2.708937 4.880878 0.000000 15 S 1.782415 4.433445 5.917068 2.435891 0.000000 16 O 2.639418 4.896266 6.285823 2.781265 1.445328 17 O 2.652282 5.452399 7.101102 3.282382 1.445842 18 H 1.108560 3.106424 5.134581 1.748477 2.434711 19 H 3.256524 5.214612 5.923121 4.304858 2.434711 16 17 18 19 16 O 0.000000 17 O 2.490098 0.000000 18 H 3.535337 2.745311 0.000000 19 H 3.535337 2.745311 3.509916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098576 0.6908876 0.6145965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8187757172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989457778163E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210628 -0.000010687 -0.000773945 2 6 0.000157914 0.000027699 -0.000109635 3 6 0.000104205 -0.000004941 0.000494284 4 6 0.000104205 0.000004976 0.000494281 5 6 0.000157915 -0.000027704 -0.000109635 6 6 0.000210628 0.000010639 -0.000773947 7 1 0.000017247 0.000044977 0.000109142 8 1 0.000011094 0.000003657 -0.000111210 9 1 0.000012775 0.000002399 -0.000009969 10 6 0.000106425 -0.000072422 0.000894139 11 6 0.000106424 0.000072483 0.000894135 12 1 0.000012775 -0.000002399 -0.000009969 13 1 0.000011094 -0.000003664 -0.000111210 14 1 0.000017248 -0.000044969 0.000109145 15 16 -0.000376096 0.000000001 0.000135052 16 8 -0.001694013 -0.000000020 -0.000206227 17 8 0.000794649 -0.000000032 -0.001144056 18 1 0.000017441 0.000052491 0.000114811 19 1 0.000017442 -0.000052483 0.000114815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694013 RMS 0.000388511 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 = 0.010065954 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.14234 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.124415 -0.697569 -0.025227 2 6 0 1.921261 -1.410550 -0.140554 3 6 0 0.722561 -0.710744 -0.241379 4 6 0 0.722551 0.710738 -0.241426 5 6 0 1.921241 1.410567 -0.140647 6 6 0 3.124405 0.697611 -0.025273 7 1 0 -0.713483 -2.199866 0.404754 8 1 0 4.063228 -1.242110 0.069824 9 1 0 1.927527 -2.498853 -0.138380 10 6 0 -0.631179 -1.336515 -0.284982 11 6 0 -0.631198 1.336487 -0.285071 12 1 0 1.927492 2.498871 -0.138545 13 1 0 4.063211 1.242172 0.069742 14 1 0 -0.713514 2.199883 0.404608 15 16 0 -1.726835 -0.000007 0.150437 16 8 0 -1.934601 0.000039 1.580786 17 8 0 -2.878813 -0.000044 -0.723427 18 1 0 -0.855862 1.764333 -1.282869 19 1 0 -0.855837 -1.764431 -1.282752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403290 0.000000 3 C 2.411597 1.391681 0.000000 4 C 2.792673 2.438636 1.421483 0.000000 5 C 2.430059 2.821117 2.438636 1.391681 0.000000 6 C 1.395180 2.430059 2.792673 2.411597 1.403290 7 H 4.143820 2.803972 2.167301 3.309284 4.502717 8 H 1.089464 2.158855 3.396948 3.882090 3.416008 9 H 2.165634 1.088324 2.158677 3.429878 3.909426 10 C 3.818404 2.557595 1.492013 2.454736 3.752618 11 C 4.278964 3.752618 2.454736 1.492013 2.557595 12 H 3.415069 3.909426 3.429878 2.158677 1.088324 13 H 2.157070 3.416008 3.882090 3.396948 2.158855 14 H 4.828010 4.502717 3.309284 2.167301 2.803971 15 S 4.904291 3.922105 2.580350 2.580350 3.922105 16 O 5.353464 4.452015 3.299395 3.299395 4.452015 17 O 6.083812 5.036861 3.702344 3.702344 5.036861 18 H 4.846156 4.370032 3.114824 2.164729 3.023594 19 H 4.308361 3.023594 2.164729 3.114824 4.370032 6 7 8 9 10 6 C 0.000000 7 H 4.828010 0.000000 8 H 2.157070 4.883283 0.000000 9 H 3.415069 2.712807 2.486759 0.000000 10 C 4.278964 1.108100 4.708743 2.814161 0.000000 11 C 3.818404 3.603945 5.367751 4.612854 2.673001 12 H 2.165634 5.417384 4.312741 4.997724 4.612854 13 H 1.089464 5.897174 2.484283 4.312741 5.367751 14 H 4.143820 4.399748 5.897175 5.417385 3.603945 15 S 4.904291 2.435351 5.922343 4.436441 1.782218 16 O 5.353463 2.777366 6.308716 4.910807 2.639389 17 O 6.083812 3.286435 7.096753 5.448599 2.651460 18 H 4.308361 4.310826 5.921650 5.218416 3.265198 19 H 4.846156 1.748584 5.128303 3.097754 1.108661 11 12 13 14 15 11 C 0.000000 12 H 2.814161 0.000000 13 H 4.708743 2.486759 0.000000 14 H 1.108100 2.712807 4.883283 0.000000 15 S 1.782218 4.436441 5.922343 2.435351 0.000000 16 O 2.639389 4.910807 6.308716 2.777366 1.445360 17 O 2.651460 5.448599 7.096753 3.286435 1.445922 18 H 1.108661 3.097755 5.128303 1.748584 2.434308 19 H 3.265198 5.218417 5.921650 4.310826 2.434308 16 17 18 19 16 O 0.000000 17 O 2.490167 0.000000 18 H 3.532270 2.741958 0.000000 19 H 3.532270 2.741958 3.528764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111918 0.6898470 0.6135876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7592379688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991433498385E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190858 -0.000010556 -0.000739142 2 6 0.000146016 0.000027066 -0.000106165 3 6 0.000099087 -0.000005396 0.000470596 4 6 0.000099087 0.000005429 0.000470598 5 6 0.000146016 -0.000027070 -0.000106165 6 6 0.000190858 0.000010510 -0.000739144 7 1 0.000016600 0.000044837 0.000104022 8 1 0.000008976 0.000003628 -0.000106051 9 1 0.000011790 0.000002349 -0.000009631 10 6 0.000100831 -0.000068408 0.000859528 11 6 0.000100830 0.000068467 0.000859525 12 1 0.000011791 -0.000002349 -0.000009631 13 1 0.000008976 -0.000003635 -0.000106052 14 1 0.000016600 -0.000044830 0.000104025 15 16 -0.000350121 0.000000002 0.000129569 16 8 -0.001613585 -0.000000020 -0.000216177 17 8 0.000782122 -0.000000030 -0.001083729 18 1 0.000016634 0.000049696 0.000112010 19 1 0.000016635 -0.000049689 0.000112013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613585 RMS 0.000371299 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 = 0.010637172 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.38665 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.127113 -0.697587 -0.035280 2 6 0 1.923157 -1.410444 -0.142020 3 6 0 0.723692 -0.710670 -0.234986 4 6 0 0.723682 0.710664 -0.235033 5 6 0 1.923137 1.410461 -0.142113 6 6 0 3.127103 0.697628 -0.035326 7 1 0 -0.710915 -2.195187 0.423650 8 1 0 4.066596 -1.242136 0.052844 9 1 0 1.929379 -2.498755 -0.139962 10 6 0 -0.629685 -1.337347 -0.273230 11 6 0 -0.629704 1.337320 -0.273319 12 1 0 1.929343 2.498773 -0.140127 13 1 0 4.066578 1.242197 0.052762 14 1 0 -0.710946 2.195205 0.423504 15 16 0 -1.728390 -0.000007 0.151026 16 8 0 -1.951155 0.000039 1.579151 17 8 0 -2.871232 -0.000045 -0.734876 18 1 0 -0.853736 1.773786 -1.267629 19 1 0 -0.853711 -1.773882 -1.267511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403235 0.000000 3 C 2.411739 1.391777 0.000000 4 C 2.792768 2.438543 1.421334 0.000000 5 C 2.429987 2.820905 2.438543 1.391777 0.000000 6 C 1.395215 2.429987 2.792768 2.411739 1.403235 7 H 4.145345 2.806090 2.166954 3.306948 4.501002 8 H 1.089462 2.158849 3.397103 3.882187 3.415947 9 H 2.165579 1.088331 2.158693 3.429740 3.909221 10 C 3.818304 2.557256 1.491917 2.455079 3.752938 11 C 4.279156 3.752938 2.455079 1.491917 2.557256 12 H 3.415019 3.909221 3.429740 2.158693 1.088331 13 H 2.157106 3.415947 3.882187 3.397103 2.158849 14 H 4.827984 4.501002 3.306948 2.166954 2.806090 15 S 4.908894 3.925430 2.582005 2.582005 3.925430 16 O 5.374186 4.467905 3.309230 3.309230 4.467905 17 O 6.079157 5.032581 3.698426 3.698426 5.032581 18 H 4.844949 4.372351 3.118838 2.164424 3.018247 19 H 4.303925 3.018247 2.164424 3.118839 4.372351 6 7 8 9 10 6 C 0.000000 7 H 4.827984 0.000000 8 H 2.157106 4.885736 0.000000 9 H 3.415019 2.716793 2.486757 0.000000 10 C 4.279156 1.108210 4.708550 2.813438 0.000000 11 C 3.818304 3.601523 5.367979 4.613259 2.674667 12 H 2.165579 5.414985 4.312712 4.997527 4.613259 13 H 1.089462 5.897254 2.484333 4.312712 5.367979 14 H 4.145345 4.390392 5.897255 5.414986 3.601523 15 S 4.908894 2.434829 5.927426 4.439334 1.782028 16 O 5.374186 2.773516 6.331345 4.925227 2.639356 17 O 6.079157 3.290563 7.092020 5.444570 2.650666 18 H 4.303925 4.316662 5.920228 5.222257 3.273863 19 H 4.844949 1.748689 5.122061 3.089077 1.108759 11 12 13 14 15 11 C 0.000000 12 H 2.813438 0.000000 13 H 4.708550 2.486757 0.000000 14 H 1.108210 2.716793 4.885736 0.000000 15 S 1.782028 4.439334 5.927426 2.434829 0.000000 16 O 2.639356 4.925226 6.331345 2.773516 1.445395 17 O 2.650666 5.444570 7.092020 3.290563 1.445998 18 H 1.108759 3.089077 5.122061 1.748689 2.433915 19 H 3.273863 5.222257 5.920228 4.316662 2.433915 16 17 18 19 16 O 0.000000 17 O 2.490234 0.000000 18 H 3.529117 2.738721 0.000000 19 H 3.529117 2.738721 3.547668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124614 0.6888445 0.6126157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7018153022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993321843946E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172204 -0.000010403 -0.000705071 2 6 0.000134637 0.000026451 -0.000102625 3 6 0.000094098 -0.000005865 0.000447573 4 6 0.000094098 0.000005896 0.000447569 5 6 0.000134637 -0.000026455 -0.000102625 6 6 0.000172204 0.000010359 -0.000705071 7 1 0.000015952 0.000044644 0.000098918 8 1 0.000006987 0.000003600 -0.000101017 9 1 0.000010854 0.000002300 -0.000009287 10 6 0.000095353 -0.000064466 0.000825180 11 6 0.000095352 0.000064522 0.000825177 12 1 0.000010854 -0.000002300 -0.000009288 13 1 0.000006987 -0.000003607 -0.000101016 14 1 0.000015953 -0.000044638 0.000098922 15 16 -0.000325465 0.000000001 0.000124125 16 8 -0.001534806 -0.000000019 -0.000224944 17 8 0.000768368 -0.000000028 -0.001024881 18 1 0.000015867 0.000046904 0.000109180 19 1 0.000015868 -0.000046896 0.000109182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534806 RMS 0.000354454 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 = 0.011254591 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.63096 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.129676 -0.697604 -0.045319 2 6 0 1.924983 -1.410341 -0.143502 3 6 0 0.724808 -0.710597 -0.228618 4 6 0 0.724798 0.710592 -0.228665 5 6 0 1.924963 1.410358 -0.143595 6 6 0 3.129666 0.697645 -0.045365 7 1 0 -0.708339 -2.190370 0.442629 8 1 0 4.069774 -1.242161 0.035906 9 1 0 1.931160 -2.498659 -0.141558 10 6 0 -0.628198 -1.338161 -0.261421 11 6 0 -0.628217 1.338135 -0.261509 12 1 0 1.931124 2.498677 -0.141724 13 1 0 4.069756 1.242221 0.035824 14 1 0 -0.708370 2.190390 0.442484 15 16 0 -1.729886 -0.000007 0.151615 16 8 0 -1.967650 0.000038 1.577357 17 8 0 -2.863451 -0.000045 -0.746244 18 1 0 -0.851651 1.783262 -1.252214 19 1 0 -0.851626 -1.783357 -1.252095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403182 0.000000 3 C 2.411878 1.391871 0.000000 4 C 2.792860 2.438453 1.421189 0.000000 5 C 2.429917 2.820699 2.438453 1.391871 0.000000 6 C 1.395250 2.429917 2.792860 2.411878 1.403182 7 H 4.146903 2.808270 2.166614 3.304558 4.499243 8 H 1.089460 2.158842 3.397253 3.882281 3.415888 9 H 2.165525 1.088337 2.158710 3.429605 3.909023 10 C 3.818197 2.556921 1.491824 2.455415 3.753248 11 C 4.279337 3.753248 2.455415 1.491824 2.556921 12 H 3.414972 3.909023 3.429605 2.158710 1.088337 13 H 2.157141 3.415888 3.882281 3.397253 2.158842 14 H 4.827946 4.499243 3.304558 2.166614 2.808270 15 S 4.913326 3.928639 2.583610 2.583610 3.928639 16 O 5.394674 4.483649 3.319018 3.319018 4.483649 17 O 6.074162 5.028054 3.694377 3.694377 5.028054 18 H 4.843785 4.374704 3.122868 2.164131 3.012918 19 H 4.299527 3.012918 2.164131 3.122868 4.374704 6 7 8 9 10 6 C 0.000000 7 H 4.827946 0.000000 8 H 2.157141 4.888240 0.000000 9 H 3.414972 2.720896 2.486755 0.000000 10 C 4.279337 1.108319 4.708349 2.812727 0.000000 11 C 3.818197 3.598969 5.368193 4.613651 2.676296 12 H 2.165525 5.412522 4.312684 4.997335 4.613651 13 H 1.089460 5.897319 2.484382 4.312684 5.368193 14 H 4.146903 4.380760 5.897319 5.412523 3.598969 15 S 4.913326 2.434325 5.932317 4.442124 1.781845 16 O 5.394674 2.769722 6.353709 4.939521 2.639320 17 O 6.074162 3.294761 7.086904 5.440313 2.649899 18 H 4.299527 4.322359 5.918856 5.226130 3.282512 19 H 4.843785 1.748795 5.115859 3.080396 1.108853 11 12 13 14 15 11 C 0.000000 12 H 2.812727 0.000000 13 H 4.708349 2.486755 0.000000 14 H 1.108319 2.720895 4.888240 0.000000 15 S 1.781845 4.442124 5.932317 2.434325 0.000000 16 O 2.639320 4.939521 6.353708 2.769722 1.445431 17 O 2.649899 5.440313 7.086904 3.294761 1.446070 18 H 1.108853 3.080397 5.115859 1.748795 2.433533 19 H 3.282512 5.226130 5.918856 4.322359 2.433533 16 17 18 19 16 O 0.000000 17 O 2.490297 0.000000 18 H 3.525877 2.735604 0.000000 19 H 3.525877 2.735604 3.566619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136679 0.6878799 0.6116806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6465083208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995124550658E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154594 -0.000010301 -0.000671731 2 6 0.000123843 0.000025857 -0.000099009 3 6 0.000089209 -0.000006273 0.000425176 4 6 0.000089209 0.000006303 0.000425180 5 6 0.000123843 -0.000025862 -0.000099008 6 6 0.000154594 0.000010259 -0.000671735 7 1 0.000015305 0.000044396 0.000093838 8 1 0.000005123 0.000003574 -0.000096097 9 1 0.000009961 0.000002252 -0.000008941 10 6 0.000090009 -0.000060626 0.000791104 11 6 0.000090008 0.000060680 0.000791102 12 1 0.000009961 -0.000002253 -0.000008940 13 1 0.000005124 -0.000003580 -0.000096098 14 1 0.000015305 -0.000044389 0.000093840 15 16 -0.000302120 0.000000002 0.000118705 16 8 -0.001457674 -0.000000020 -0.000232513 17 8 0.000753432 -0.000000026 -0.000967513 18 1 0.000015136 0.000044113 0.000106318 19 1 0.000015137 -0.000044107 0.000106321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457674 RMS 0.000337970 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 = 0.011919341 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.87528 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.132103 -0.697622 -0.055345 2 6 0 1.926738 -1.410241 -0.145001 3 6 0 0.725909 -0.710526 -0.222277 4 6 0 0.725899 0.710522 -0.222324 5 6 0 1.926718 1.410258 -0.145094 6 6 0 3.132093 0.697662 -0.055391 7 1 0 -0.705757 -2.185415 0.461687 8 1 0 4.072764 -1.242185 0.019009 9 1 0 1.932869 -2.498566 -0.143169 10 6 0 -0.626718 -1.338955 -0.249555 11 6 0 -0.626737 1.338930 -0.249643 12 1 0 1.932834 2.498584 -0.143334 13 1 0 4.072747 1.242244 0.018927 14 1 0 -0.705788 2.185436 0.461542 15 16 0 -1.731323 -0.000007 0.152204 16 8 0 -1.984082 0.000038 1.575402 17 8 0 -2.855469 -0.000045 -0.757528 18 1 0 -0.849605 1.792756 -1.236624 19 1 0 -0.849580 -1.792850 -1.236505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403128 0.000000 3 C 2.412012 1.391963 0.000000 4 C 2.792950 2.438366 1.421048 0.000000 5 C 2.429849 2.820499 2.438366 1.391963 0.000000 6 C 1.395284 2.429849 2.792950 2.412012 1.403128 7 H 4.148496 2.810515 2.166280 3.302114 4.497441 8 H 1.089459 2.158835 3.397399 3.882372 3.415830 9 H 2.165473 1.088344 2.158726 3.429473 3.908829 10 C 3.818084 2.556590 1.491733 2.455742 3.753548 11 C 4.279506 3.753548 2.455742 1.491733 2.556590 12 H 3.414926 3.908829 3.429473 2.158726 1.088344 13 H 2.157175 3.415830 3.882372 3.397399 2.158835 14 H 4.827898 4.497441 3.302114 2.166280 2.810515 15 S 4.917587 3.931730 2.585162 2.585162 3.931730 16 O 5.414926 4.499243 3.328754 3.328754 4.499243 17 O 6.068830 5.023280 3.690196 3.690196 5.023280 18 H 4.842665 4.377090 3.126911 2.163851 3.007610 19 H 4.295168 3.007610 2.163851 3.126911 4.377090 6 7 8 9 10 6 C 0.000000 7 H 4.827898 0.000000 8 H 2.157175 4.890798 0.000000 9 H 3.414926 2.725117 2.486754 0.000000 10 C 4.279506 1.108425 4.708144 2.812028 0.000000 11 C 3.818084 3.596281 5.368392 4.614032 2.677885 12 H 2.165473 5.409996 4.312656 4.997149 4.614032 13 H 1.089459 5.897370 2.484428 4.312656 5.368392 14 H 4.148496 4.370850 5.897370 5.409996 3.596281 15 S 4.917587 2.433839 5.937017 4.444811 1.781669 16 O 5.414925 2.765987 6.375803 4.953687 2.639282 17 O 6.068830 3.299028 7.081408 5.435828 2.649160 18 H 4.295168 4.327909 5.917533 5.230034 3.291140 19 H 4.842665 1.748899 5.109699 3.071717 1.108945 11 12 13 14 15 11 C 0.000000 12 H 2.812028 0.000000 13 H 4.708144 2.486754 0.000000 14 H 1.108425 2.725117 4.890798 0.000000 15 S 1.781669 4.444811 5.937017 2.433839 0.000000 16 O 2.639282 4.953687 6.375803 2.765987 1.445469 17 O 2.649160 5.435828 7.081408 3.299028 1.446138 18 H 1.108945 3.071717 5.109699 1.748899 2.433160 19 H 3.291140 5.230034 5.917533 4.327909 2.433160 16 17 18 19 16 O 0.000000 17 O 2.490357 0.000000 18 H 3.522551 2.732610 0.000000 19 H 3.522551 2.732610 3.585606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148129 0.6869533 0.6107822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5933170604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996843317608E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138019 -0.000010196 -0.000639105 2 6 0.000113562 0.000025283 -0.000095334 3 6 0.000084442 -0.000006672 0.000403400 4 6 0.000084443 0.000006700 0.000403394 5 6 0.000113563 -0.000025288 -0.000095335 6 6 0.000138019 0.000010156 -0.000639104 7 1 0.000014659 0.000044092 0.000088783 8 1 0.000003380 0.000003547 -0.000091298 9 1 0.000009116 0.000002206 -0.000008591 10 6 0.000084788 -0.000056886 0.000757310 11 6 0.000084787 0.000056937 0.000757306 12 1 0.000009116 -0.000002206 -0.000008591 13 1 0.000003380 -0.000003553 -0.000091297 14 1 0.000014661 -0.000044086 0.000088788 15 16 -0.000280019 0.000000001 0.000113314 16 8 -0.001382189 -0.000000018 -0.000238877 17 8 0.000737341 -0.000000025 -0.000911623 18 1 0.000014465 0.000041329 0.000103430 19 1 0.000014467 -0.000041320 0.000103432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382189 RMS 0.000321837 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 = 0.012637160 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.11959 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.134396 -0.697639 -0.065356 2 6 0 1.928422 -1.410144 -0.146514 3 6 0 0.726994 -0.710458 -0.215960 4 6 0 0.726984 0.710453 -0.216007 5 6 0 1.928402 1.410162 -0.146607 6 6 0 3.134386 0.697679 -0.065403 7 1 0 -0.703169 -2.180319 0.480815 8 1 0 4.075567 -1.242208 0.002153 9 1 0 1.934507 -2.498476 -0.144793 10 6 0 -0.625247 -1.339728 -0.237634 11 6 0 -0.625265 1.339704 -0.237723 12 1 0 1.934472 2.498494 -0.144959 13 1 0 4.075550 1.242265 0.002071 14 1 0 -0.703199 2.180341 0.480671 15 16 0 -1.732701 -0.000007 0.152792 16 8 0 -2.000449 0.000038 1.573287 17 8 0 -2.847288 -0.000046 -0.768727 18 1 0 -0.847599 1.802264 -1.220862 19 1 0 -0.847573 -1.802356 -1.220742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403076 0.000000 3 C 2.412142 1.392054 0.000000 4 C 2.793037 2.438282 1.420911 0.000000 5 C 2.429783 2.820306 2.438282 1.392054 0.000000 6 C 1.395318 2.429783 2.793037 2.412142 1.403076 7 H 4.150126 2.812825 2.165954 3.299616 4.495596 8 H 1.089457 2.158828 3.397540 3.882460 3.415774 9 H 2.165422 1.088350 2.158741 3.429346 3.908643 10 C 3.817966 2.556264 1.491645 2.456062 3.753838 11 C 4.279665 3.753839 2.456062 1.491645 2.556264 12 H 3.414882 3.908643 3.429346 2.158741 1.088350 13 H 2.157208 3.415774 3.882460 3.397540 2.158828 14 H 4.827842 4.495596 3.299616 2.165954 2.812825 15 S 4.921678 3.934704 2.586661 2.586661 3.934704 16 O 5.434937 4.514683 3.338436 3.338436 4.514683 17 O 6.063160 5.018260 3.685882 3.685882 5.018261 18 H 4.841589 4.379507 3.130964 2.163583 3.002324 19 H 4.290850 3.002324 2.163583 3.130964 4.379507 6 7 8 9 10 6 C 0.000000 7 H 4.827842 0.000000 8 H 2.157208 4.893413 0.000000 9 H 3.414882 2.729459 2.486753 0.000000 10 C 4.279665 1.108528 4.707936 2.811344 0.000000 11 C 3.817966 3.593457 5.368579 4.614401 2.679432 12 H 2.165422 5.407405 4.312630 4.996969 4.614401 13 H 1.089457 5.897409 2.484473 4.312630 5.368579 14 H 4.150126 4.360661 5.897409 5.407405 3.593457 15 S 4.921678 2.433372 5.941527 4.447395 1.781500 16 O 5.434937 2.762316 6.397626 4.967721 2.639241 17 O 6.063160 3.303362 7.075532 5.431116 2.648448 18 H 4.290850 4.333305 5.916260 5.233966 3.299741 19 H 4.841589 1.749002 5.103582 3.063041 1.109034 11 12 13 14 15 11 C 0.000000 12 H 2.811344 0.000000 13 H 4.707936 2.486753 0.000000 14 H 1.108528 2.729458 4.893413 0.000000 15 S 1.781500 4.447395 5.941527 2.433372 0.000000 16 O 2.639241 4.967721 6.397626 2.762316 1.445509 17 O 2.648448 5.431116 7.075532 3.303362 1.446202 18 H 1.109034 3.063041 5.103582 1.749002 2.432799 19 H 3.299741 5.233966 5.916260 4.333305 2.432799 16 17 18 19 16 O 0.000000 17 O 2.490414 0.000000 18 H 3.519140 2.729744 0.000000 19 H 3.519140 2.729744 3.604620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158982 0.6860645 0.6099203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5422417594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998479804828E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000122493 -0.000010021 -0.000607161 2 6 0.000103725 0.000024730 -0.000091620 3 6 0.000079849 -0.000007141 0.000382232 4 6 0.000079849 0.000007169 0.000382239 5 6 0.000103725 -0.000024734 -0.000091617 6 6 0.000122494 0.000009983 -0.000607165 7 1 0.000014018 0.000043733 0.000083756 8 1 0.000001752 0.000003522 -0.000086613 9 1 0.000008314 0.000002163 -0.000008239 10 6 0.000079680 -0.000053214 0.000723798 11 6 0.000079680 0.000053264 0.000723797 12 1 0.000008314 -0.000002163 -0.000008238 13 1 0.000001752 -0.000003527 -0.000086613 14 1 0.000014017 -0.000043726 0.000083756 15 16 -0.000259078 0.000000003 0.000107975 16 8 -0.001308344 -0.000000020 -0.000244131 17 8 0.000720143 -0.000000022 -0.000857183 18 1 0.000013809 0.000038562 0.000100513 19 1 0.000013808 -0.000038558 0.000100516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308344 RMS 0.000306046 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 = 0.013418701 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.36390 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.136553 -0.697656 -0.075354 2 6 0 1.930035 -1.410051 -0.148042 3 6 0 0.728062 -0.710391 -0.209668 4 6 0 0.728051 0.710387 -0.209715 5 6 0 1.930015 1.410068 -0.148135 6 6 0 3.136544 0.697696 -0.075400 7 1 0 -0.700576 -2.175084 0.500010 8 1 0 4.078185 -1.242230 -0.014663 9 1 0 1.936074 -2.498389 -0.146430 10 6 0 -0.623783 -1.340480 -0.225661 11 6 0 -0.623802 1.340456 -0.225750 12 1 0 1.936038 2.498407 -0.146595 13 1 0 4.078167 1.242286 -0.014745 14 1 0 -0.700607 2.175107 0.499865 15 16 0 -1.734020 -0.000007 0.153378 16 8 0 -2.016748 0.000038 1.571010 17 8 0 -2.838910 -0.000046 -0.779837 18 1 0 -0.845630 1.811779 -1.204929 19 1 0 -0.845604 -1.811871 -1.204809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403024 0.000000 3 C 2.412268 1.392143 0.000000 4 C 2.793120 2.438201 1.420778 0.000000 5 C 2.429719 2.820119 2.438201 1.392143 0.000000 6 C 1.395352 2.429719 2.793120 2.412268 1.403024 7 H 4.151794 2.815201 2.165635 3.297063 4.493708 8 H 1.089455 2.158820 3.397677 3.882544 3.415719 9 H 2.165373 1.088356 2.158757 3.429222 3.908462 10 C 3.817846 2.555944 1.491560 2.456372 3.754119 11 C 4.279812 3.754119 2.456372 1.491560 2.555944 12 H 3.414840 3.908462 3.429222 2.158757 1.088356 13 H 2.157241 3.415719 3.882544 3.397677 2.158820 14 H 4.827779 4.493708 3.297064 2.165635 2.815201 15 S 4.925599 3.937560 2.588106 2.588106 3.937559 16 O 5.454705 4.529965 3.348060 3.348059 4.529965 17 O 6.057154 5.012994 3.681436 3.681436 5.012994 18 H 4.840557 4.381953 3.135026 2.163328 2.997063 19 H 4.286575 2.997063 2.163328 3.135026 4.381953 6 7 8 9 10 6 C 0.000000 7 H 4.827778 0.000000 8 H 2.157241 4.896086 0.000000 9 H 3.414840 2.733923 2.486753 0.000000 10 C 4.279812 1.108629 4.707725 2.810676 0.000000 11 C 3.817846 3.590493 5.368752 4.614757 2.680935 12 H 2.165373 5.404752 4.312605 4.996796 4.614757 13 H 1.089455 5.897438 2.484516 4.312605 5.368752 14 H 4.151795 4.350190 5.897438 5.404752 3.590493 15 S 4.925599 2.432924 5.945846 4.449875 1.781338 16 O 5.454705 2.758714 6.419174 4.981620 2.639198 17 O 6.057154 3.307759 7.069279 5.426176 2.647765 18 H 4.286575 4.338540 5.915036 5.237923 3.308310 19 H 4.840557 1.749103 5.097513 3.054374 1.109119 11 12 13 14 15 11 C 0.000000 12 H 2.810676 0.000000 13 H 4.707725 2.486753 0.000000 14 H 1.108629 2.733922 4.896086 0.000000 15 S 1.781338 4.449875 5.945846 2.432924 0.000000 16 O 2.639198 4.981619 6.419174 2.758714 1.445550 17 O 2.647765 5.426176 7.069279 3.307759 1.446261 18 H 1.109119 3.054375 5.097513 1.749103 2.432448 19 H 3.308310 5.237924 5.915036 4.338540 2.432448 16 17 18 19 16 O 0.000000 17 O 2.490468 0.000000 18 H 3.515645 2.727009 0.000000 19 H 3.515645 2.727009 3.623650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169253 0.6852133 0.6090949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4932813490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003562961 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107888 -0.000009941 -0.000575911 2 6 0.000094497 0.000024197 -0.000087832 3 6 0.000075347 -0.000007495 0.000361646 4 6 0.000075348 0.000007519 0.000361640 5 6 0.000094498 -0.000024202 -0.000087834 6 6 0.000107887 0.000009905 -0.000575910 7 1 0.000013376 0.000043315 0.000078760 8 1 0.000000237 0.000003496 -0.000082045 9 1 0.000007555 0.000002121 -0.000007882 10 6 0.000074710 -0.000049684 0.000690575 11 6 0.000074709 0.000049730 0.000690571 12 1 0.000007555 -0.000002121 -0.000007884 13 1 0.000000237 -0.000003501 -0.000082045 14 1 0.000013377 -0.000043311 0.000078766 15 16 -0.000239357 0.000000000 0.000102721 16 8 -0.001236113 -0.000000016 -0.000248273 17 8 0.000701893 -0.000000022 -0.000804193 18 1 0.000013177 0.000035808 0.000097565 19 1 0.000013179 -0.000035798 0.000097567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236113 RMS 0.000290591 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 = 0.014261764 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.60821 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.138577 -0.697673 -0.085338 2 6 0 1.931575 -1.409961 -0.149583 3 6 0 0.729112 -0.710326 -0.203399 4 6 0 0.729102 0.710323 -0.203447 5 6 0 1.931555 1.409978 -0.149676 6 6 0 3.138567 0.697712 -0.085384 7 1 0 -0.697981 -2.169707 0.519264 8 1 0 4.080617 -1.242251 -0.031438 9 1 0 1.937567 -2.498305 -0.148079 10 6 0 -0.622328 -1.341208 -0.213637 11 6 0 -0.622347 1.341185 -0.213726 12 1 0 1.937532 2.498323 -0.148244 13 1 0 4.080600 1.242306 -0.031520 14 1 0 -0.698011 2.169731 0.519120 15 16 0 -1.735280 -0.000007 0.153963 16 8 0 -2.032975 0.000038 1.568571 17 8 0 -2.830335 -0.000046 -0.790857 18 1 0 -0.843698 1.821298 -1.188827 19 1 0 -0.843673 -1.821388 -1.188706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402973 0.000000 3 C 2.412389 1.392229 0.000000 4 C 2.793201 2.438123 1.420649 0.000000 5 C 2.429658 2.819939 2.438123 1.392229 0.000000 6 C 1.395385 2.429658 2.793201 2.412389 1.402973 7 H 4.153504 2.817646 2.165324 3.294457 4.491779 8 H 1.089454 2.158812 3.397808 3.882626 3.415665 9 H 2.165326 1.088362 2.158772 3.429103 3.908288 10 C 3.817722 2.555631 1.491478 2.456673 3.754388 11 C 4.279950 3.754388 2.456673 1.491478 2.555631 12 H 3.414800 3.908288 3.429103 2.158772 1.088362 13 H 2.157272 3.415665 3.882626 3.397808 2.158812 14 H 4.827710 4.491779 3.294457 2.165324 2.817646 15 S 4.929349 3.940296 2.589496 2.589496 3.940296 16 O 5.474227 4.545086 3.357622 3.357622 4.545086 17 O 6.050814 5.007482 3.676855 3.676856 5.007482 18 H 4.839568 4.384427 3.139095 2.163086 2.991830 19 H 4.282344 2.991830 2.163086 3.139095 4.384427 6 7 8 9 10 6 C 0.000000 7 H 4.827710 0.000000 8 H 2.157272 4.898821 0.000000 9 H 3.414800 2.738510 2.486753 0.000000 10 C 4.279950 1.108728 4.707514 2.810025 0.000000 11 C 3.817722 3.587388 5.368914 4.615101 2.682392 12 H 2.165326 5.402036 4.312580 4.996628 4.615101 13 H 1.089454 5.897459 2.484557 4.312580 5.368914 14 H 4.153504 4.339438 5.897459 5.402036 3.587388 15 S 4.929349 2.432495 5.949975 4.452250 1.781182 16 O 5.474227 2.755186 6.440444 4.995379 2.639153 17 O 6.050814 3.312216 7.062652 5.421010 2.647110 18 H 4.282344 4.343607 5.913862 5.241905 3.316842 19 H 4.839568 1.749203 5.091493 3.045721 1.109201 11 12 13 14 15 11 C 0.000000 12 H 2.810025 0.000000 13 H 4.707514 2.486753 0.000000 14 H 1.108728 2.738510 4.898821 0.000000 15 S 1.781182 4.452250 5.949975 2.432495 0.000000 16 O 2.639153 4.995379 6.440444 2.755186 1.445593 17 O 2.647110 5.421011 7.062652 3.312216 1.446316 18 H 1.109201 3.045721 5.091493 1.749203 2.432109 19 H 3.316842 5.241905 5.913862 4.343607 2.432109 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 3.512067 2.724408 0.000000 19 H 3.512067 2.724408 3.642686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178956 0.6843996 0.6083059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4464360853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100151236445 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 0.000094264 -0.000009798 -0.000545322 2 6 0.000085697 0.000023687 -0.000084028 3 6 0.000071008 -0.000007909 0.000341629 4 6 0.000071007 0.000007933 0.000341629 5 6 0.000085697 -0.000023691 -0.000084026 6 6 0.000094264 0.000009763 -0.000545324 7 1 0.000012739 0.000042842 0.000073802 8 1 -0.000001174 0.000003472 -0.000077577 9 1 0.000006839 0.000002080 -0.000007528 10 6 0.000069853 -0.000046241 0.000657643 11 6 0.000069852 0.000046286 0.000657641 12 1 0.000006839 -0.000002081 -0.000007527 13 1 -0.000001174 -0.000003478 -0.000077577 14 1 0.000012739 -0.000042837 0.000073803 15 16 -0.000220710 0.000000003 0.000097520 16 8 -0.001165497 -0.000000018 -0.000251305 17 8 0.000682592 -0.000000020 -0.000752637 18 1 0.000012583 0.000033071 0.000094591 19 1 0.000012583 -0.000033066 0.000094593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165497 RMS 0.000275459 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 = 0.015179221 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.85253 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.140466 -0.697690 -0.095307 2 6 0 1.933042 -1.409874 -0.151137 3 6 0 0.730144 -0.710263 -0.197153 4 6 0 0.730134 0.710261 -0.197200 5 6 0 1.933022 1.409891 -0.151230 6 6 0 3.140456 0.697728 -0.095353 7 1 0 -0.695384 -2.164188 0.538570 8 1 0 4.082865 -1.242271 -0.048175 9 1 0 1.938988 -2.498225 -0.149738 10 6 0 -0.620882 -1.341911 -0.201564 11 6 0 -0.620901 1.341889 -0.201653 12 1 0 1.938953 2.498242 -0.149903 13 1 0 4.082848 1.242325 -0.048257 14 1 0 -0.695414 2.164214 0.538427 15 16 0 -1.736481 -0.000007 0.154547 16 8 0 -2.049128 0.000037 1.565971 17 8 0 -2.821565 -0.000047 -0.801785 18 1 0 -0.841803 1.830814 -1.172558 19 1 0 -0.841777 -1.830903 -1.172436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402924 0.000000 3 C 2.412505 1.392313 0.000000 4 C 2.793278 2.438048 1.420524 0.000000 5 C 2.429598 2.819765 2.438048 1.392313 0.000000 6 C 1.395418 2.429598 2.793278 2.412505 1.402924 7 H 4.155257 2.820161 2.165021 3.291795 4.489809 8 H 1.089453 2.158804 3.397935 3.882704 3.415613 9 H 2.165280 1.088368 2.158786 3.428988 3.908121 10 C 3.817597 2.555326 1.491399 2.456965 3.754648 11 C 4.280079 3.754648 2.456965 1.491399 2.555326 12 H 3.414761 3.908121 3.428988 2.158786 1.088368 13 H 2.157303 3.415613 3.882704 3.397935 2.158804 14 H 4.827638 4.489809 3.291795 2.165021 2.820161 15 S 4.932930 3.942913 2.590830 2.590830 3.942913 16 O 5.493501 4.560042 3.367119 3.367119 4.560042 17 O 6.044140 5.001724 3.672142 3.672142 5.001724 18 H 4.838622 4.386926 3.143168 2.162857 2.986627 19 H 4.278158 2.986627 2.162857 3.143168 4.386926 6 7 8 9 10 6 C 0.000000 7 H 4.827638 0.000000 8 H 2.157303 4.901619 0.000000 9 H 3.414761 2.743222 2.486754 0.000000 10 C 4.280079 1.108823 4.707303 2.809392 0.000000 11 C 3.817597 3.584140 5.369065 4.615431 2.683801 12 H 2.165280 5.399258 4.312557 4.996467 4.615431 13 H 1.089453 5.897474 2.484596 4.312557 5.369065 14 H 4.155257 4.328402 5.897474 5.399258 3.584140 15 S 4.932930 2.432085 5.953915 4.454521 1.781034 16 O 5.493501 2.751736 6.461435 5.008996 2.639108 17 O 6.044140 3.316732 7.055651 5.415619 2.646483 18 H 4.278158 4.348499 5.912736 5.245907 3.325330 19 H 4.838622 1.749301 5.085524 3.037085 1.109279 11 12 13 14 15 11 C 0.000000 12 H 2.809392 0.000000 13 H 4.707303 2.486754 0.000000 14 H 1.108823 2.743221 4.901619 0.000000 15 S 1.781034 4.454521 5.953915 2.432085 0.000000 16 O 2.639108 5.008996 6.461435 2.751736 1.445637 17 O 2.646483 5.415619 7.055651 3.316732 1.446367 18 H 1.109280 3.037086 5.085524 1.749301 2.431782 19 H 3.325330 5.245907 5.912736 4.348499 2.431782 16 17 18 19 16 O 0.000000 17 O 2.490567 0.000000 18 H 3.508406 2.721944 0.000000 19 H 3.508406 2.721944 3.661717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188109 0.6836233 0.6075530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4017054405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100291153426 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081543 -0.000009674 -0.000515386 2 6 0.000077402 0.000023197 -0.000080184 3 6 0.000066799 -0.000008290 0.000322157 4 6 0.000066799 0.000008312 0.000322154 5 6 0.000077403 -0.000023201 -0.000080186 6 6 0.000081543 0.000009641 -0.000515387 7 1 0.000012104 0.000042309 0.000068880 8 1 -0.000002480 0.000003450 -0.000073211 9 1 0.000006164 0.000002041 -0.000007167 10 6 0.000065122 -0.000042926 0.000625005 11 6 0.000065122 0.000042968 0.000625003 12 1 0.000006164 -0.000002042 -0.000007169 13 1 -0.000002480 -0.000003455 -0.000073212 14 1 0.000012105 -0.000042305 0.000068884 15 16 -0.000203164 0.000000000 0.000092394 16 8 -0.001096468 -0.000000016 -0.000253253 17 8 0.000662292 -0.000000018 -0.000702496 18 1 0.000012016 0.000030357 0.000091587 19 1 0.000012016 -0.000030349 0.000091588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096468 RMS 0.000260642 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 = 0.016178793 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.09684 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.142221 -0.697706 -0.105262 2 6 0 1.934435 -1.409791 -0.152703 3 6 0 0.731158 -0.710203 -0.190929 4 6 0 0.731148 0.710201 -0.190976 5 6 0 1.934416 1.409808 -0.152796 6 6 0 3.142211 0.697743 -0.105308 7 1 0 -0.692786 -2.158528 0.557924 8 1 0 4.084930 -1.242290 -0.064873 9 1 0 1.940337 -2.498147 -0.151407 10 6 0 -0.619445 -1.342590 -0.189444 11 6 0 -0.619464 1.342569 -0.189533 12 1 0 1.940301 2.498165 -0.151572 13 1 0 4.084913 1.242343 -0.064955 14 1 0 -0.692817 2.158555 0.557781 15 16 0 -1.737623 -0.000007 0.155129 16 8 0 -2.065204 0.000037 1.563208 17 8 0 -2.812601 -0.000047 -0.812619 18 1 0 -0.839943 1.840322 -1.156124 19 1 0 -0.839917 -1.840411 -1.156002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402876 0.000000 3 C 2.412616 1.392394 0.000000 4 C 2.793353 2.437977 1.420404 0.000000 5 C 2.429541 2.819599 2.437977 1.392394 0.000000 6 C 1.395450 2.429541 2.793353 2.412616 1.402876 7 H 4.157054 2.822745 2.164727 3.289080 4.487799 8 H 1.089451 2.158796 3.398057 3.882779 3.415563 9 H 2.165235 1.088373 2.158800 3.428877 3.907960 10 C 3.817472 2.555029 1.491323 2.457246 3.754896 11 C 4.280198 3.754896 2.457246 1.491323 2.555029 12 H 3.414725 3.907960 3.428877 2.158800 1.088373 13 H 2.157333 3.415563 3.882779 3.398057 2.158796 14 H 4.827563 4.487799 3.289080 2.164727 2.822745 15 S 4.936341 3.945410 2.592106 2.592106 3.945410 16 O 5.512522 4.574831 3.376548 3.376548 4.574831 17 O 6.037133 4.995720 3.667294 3.667294 4.995720 18 H 4.837719 4.389450 3.147244 2.162641 2.981455 19 H 4.274021 2.981455 2.162641 3.147244 4.389450 6 7 8 9 10 6 C 0.000000 7 H 4.827563 0.000000 8 H 2.157333 4.904482 0.000000 9 H 3.414725 2.748059 2.486755 0.000000 10 C 4.280198 1.108916 4.707093 2.808780 0.000000 11 C 3.817472 3.580747 5.369205 4.615748 2.685159 12 H 2.165235 5.396418 4.312534 4.996312 4.615748 13 H 1.089451 5.897483 2.484633 4.312534 5.369205 14 H 4.157054 4.317084 5.897483 5.396418 3.580747 15 S 4.936341 2.431695 5.957667 4.456687 1.780893 16 O 5.512522 2.748368 6.482142 5.022468 2.639063 17 O 6.037133 3.321301 7.048278 5.410002 2.645883 18 H 4.274021 4.353208 5.911659 5.249927 3.333770 19 H 4.837719 1.749397 5.079610 3.028472 1.109354 11 12 13 14 15 11 C 0.000000 12 H 2.808780 0.000000 13 H 4.707093 2.486755 0.000000 14 H 1.108916 2.748059 4.904482 0.000000 15 S 1.780893 4.456687 5.957667 2.431695 0.000000 16 O 2.639063 5.022468 6.482142 2.748368 1.445681 17 O 2.645883 5.410002 7.048278 3.321301 1.446414 18 H 1.109354 3.028472 5.079610 1.749397 2.431466 19 H 3.333770 5.249927 5.911659 4.353208 2.431466 16 17 18 19 16 O 0.000000 17 O 2.490613 0.000000 18 H 3.504665 2.719620 0.000000 19 H 3.504665 2.719620 3.680733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196725 0.6828844 0.6068363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3590881328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423461342 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069709 -0.000009549 -0.000486076 2 6 0.000069582 0.000022729 -0.000076317 3 6 0.000062734 -0.000008660 0.000303202 4 6 0.000062735 0.000008682 0.000303202 5 6 0.000069582 -0.000022733 -0.000076315 6 6 0.000069709 0.000009518 -0.000486077 7 1 0.000011473 0.000041720 0.000064002 8 1 -0.000003688 0.000003428 -0.000068946 9 1 0.000005529 0.000002004 -0.000006809 10 6 0.000060510 -0.000039734 0.000592660 11 6 0.000060509 0.000039775 0.000592658 12 1 0.000005529 -0.000002004 -0.000006808 13 1 -0.000003688 -0.000003432 -0.000068946 14 1 0.000011473 -0.000041715 0.000064003 15 16 -0.000186681 0.000000003 0.000087344 16 8 -0.001029006 -0.000000017 -0.000254144 17 8 0.000641034 -0.000000017 -0.000653741 18 1 0.000011478 0.000027662 0.000088553 19 1 0.000011477 -0.000027658 0.000088555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029006 RMS 0.000246129 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 = 0.017273629 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.34115 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.143842 -0.697722 -0.115202 2 6 0 1.935755 -1.409712 -0.154279 3 6 0 0.732153 -0.710145 -0.184725 4 6 0 0.732143 0.710143 -0.184772 5 6 0 1.935735 1.409729 -0.154372 6 6 0 3.143832 0.697759 -0.115248 7 1 0 -0.690190 -2.152726 0.577318 8 1 0 4.086813 -1.242308 -0.081533 9 1 0 1.941612 -2.498073 -0.153086 10 6 0 -0.618018 -1.343242 -0.177280 11 6 0 -0.618037 1.343222 -0.177369 12 1 0 1.941576 2.498091 -0.153251 13 1 0 4.086795 1.242360 -0.081615 14 1 0 -0.690220 2.152755 0.577176 15 16 0 -1.738706 -0.000007 0.155708 16 8 0 -2.081199 0.000037 1.560282 17 8 0 -2.803444 -0.000047 -0.823356 18 1 0 -0.838118 1.849818 -1.139528 19 1 0 -0.838092 -1.849906 -1.139405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402829 0.000000 3 C 2.412723 1.392472 0.000000 4 C 2.793424 2.437908 1.420289 0.000000 5 C 2.429486 2.819440 2.437908 1.392472 0.000000 6 C 1.395480 2.429486 2.793424 2.412723 1.402829 7 H 4.158897 2.825402 2.164442 3.286311 4.485749 8 H 1.089450 2.158787 3.398174 3.882851 3.415514 9 H 2.165193 1.088378 2.158814 3.428771 3.907807 10 C 3.817347 2.554742 1.491251 2.457516 3.755134 11 C 4.280309 3.755134 2.457516 1.491251 2.554742 12 H 3.414690 3.907807 3.428771 2.158814 1.088378 13 H 2.157361 3.415514 3.882851 3.398174 2.158787 14 H 4.827488 4.485749 3.286311 2.164442 2.825402 15 S 4.939582 3.947787 2.593325 2.593325 3.947787 16 O 5.531290 4.589448 3.385906 3.385906 4.589448 17 O 6.029796 4.989472 3.662313 3.662313 4.989472 18 H 4.836859 4.391995 3.151319 2.162438 2.976318 19 H 4.269932 2.976318 2.162438 3.151319 4.391995 6 7 8 9 10 6 C 0.000000 7 H 4.827488 0.000000 8 H 2.157361 4.907413 0.000000 9 H 3.414690 2.753023 2.486756 0.000000 10 C 4.280309 1.109005 4.706887 2.808189 0.000000 11 C 3.817347 3.577207 5.369335 4.616052 2.686464 12 H 2.165193 5.393517 4.312513 4.996164 4.616052 13 H 1.089450 5.897490 2.484668 4.312513 5.369335 14 H 4.158897 4.305481 5.897490 5.393517 3.577207 15 S 4.939582 2.431325 5.961230 4.458747 1.780759 16 O 5.531290 2.745089 6.502564 5.035791 2.639018 17 O 6.029796 3.325922 7.040536 5.404160 2.645312 18 H 4.269932 4.357729 5.910629 5.253963 3.342155 19 H 4.836859 1.749490 5.073751 3.019884 1.109426 11 12 13 14 15 11 C 0.000000 12 H 2.808189 0.000000 13 H 4.706887 2.486756 0.000000 14 H 1.109005 2.753023 4.907413 0.000000 15 S 1.780759 4.458747 5.961230 2.431325 0.000000 16 O 2.639018 5.035791 6.502564 2.745089 1.445727 17 O 2.645312 5.404160 7.040536 3.325922 1.446456 18 H 1.109426 3.019884 5.073751 1.749490 2.431162 19 H 3.342155 5.253963 5.910629 4.357729 2.431162 16 17 18 19 16 O 0.000000 17 O 2.490656 0.000000 18 H 3.500844 2.717438 0.000000 19 H 3.500844 2.717438 3.699724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204819 0.6821827 0.6061555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3185832776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100548302326 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=4.29D-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 0.000058743 -0.000009404 -0.000457369 2 6 0.000062205 0.000022285 -0.000072423 3 6 0.000058824 -0.000009043 0.000284746 4 6 0.000058823 0.000009062 0.000284744 5 6 0.000062205 -0.000022289 -0.000072426 6 6 0.000058743 0.000009375 -0.000457372 7 1 0.000010846 0.000041069 0.000059164 8 1 -0.000004800 0.000003407 -0.000064778 9 1 0.000004933 0.000001968 -0.000006447 10 6 0.000056013 -0.000036663 0.000560607 11 6 0.000056012 0.000036701 0.000560604 12 1 0.000004934 -0.000001969 -0.000006450 13 1 -0.000004800 -0.000003411 -0.000064779 14 1 0.000010847 -0.000041067 0.000059169 15 16 -0.000171227 0.000000000 0.000082368 16 8 -0.000963082 -0.000000015 -0.000254005 17 8 0.000618851 -0.000000015 -0.000606338 18 1 0.000010965 0.000024999 0.000085493 19 1 0.000010966 -0.000024991 0.000085493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963082 RMS 0.000231908 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 = 0.018485276 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.58547 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.145330 -0.697737 -0.125128 2 6 0 1.937001 -1.409636 -0.155866 3 6 0 0.733129 -0.710090 -0.178541 4 6 0 0.733119 0.710089 -0.178588 5 6 0 1.936981 1.409653 -0.155959 6 6 0 3.145320 0.697773 -0.125174 7 1 0 -0.687596 -2.146783 0.596747 8 1 0 4.088513 -1.242325 -0.098155 9 1 0 1.942813 -2.498003 -0.154772 10 6 0 -0.616600 -1.343867 -0.165072 11 6 0 -0.616619 1.343847 -0.165161 12 1 0 1.942778 2.498020 -0.154938 13 1 0 4.088496 1.242376 -0.098238 14 1 0 -0.687627 2.146813 0.596605 15 16 0 -1.739730 -0.000007 0.156286 16 8 0 -2.097111 0.000037 1.557193 17 8 0 -2.794096 -0.000047 -0.833995 18 1 0 -0.836326 1.859296 -1.122771 19 1 0 -0.836300 -1.859382 -1.122648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402784 0.000000 3 C 2.412824 1.392547 0.000000 4 C 2.793491 2.437843 1.420179 0.000000 5 C 2.429434 2.819289 2.437843 1.392547 0.000000 6 C 1.395510 2.429434 2.793491 2.412824 1.402784 7 H 4.160789 2.828131 2.164167 3.283488 4.483660 8 H 1.089449 2.158779 3.398285 3.882919 3.415468 9 H 2.165152 1.088383 2.158827 3.428670 3.907660 10 C 3.817224 2.554465 1.491182 2.457775 3.755360 11 C 4.280412 3.755360 2.457775 1.491182 2.554465 12 H 3.414657 3.907660 3.428670 2.158827 1.088383 13 H 2.157388 3.415468 3.882919 3.398285 2.158779 14 H 4.827413 4.483660 3.283488 2.164167 2.828131 15 S 4.942654 3.950043 2.594486 2.594486 3.950043 16 O 5.549800 4.603891 3.395189 3.395189 4.603891 17 O 6.022130 4.982979 3.657198 3.657198 4.982979 18 H 4.836041 4.394561 3.155393 2.162248 2.971218 19 H 4.265893 2.971218 2.162248 3.155393 4.394561 6 7 8 9 10 6 C 0.000000 7 H 4.827413 0.000000 8 H 2.157388 4.910413 0.000000 9 H 3.414657 2.758113 2.486757 0.000000 10 C 4.280412 1.109091 4.706685 2.807620 0.000000 11 C 3.817224 3.573520 5.369455 4.616342 2.687714 12 H 2.165152 5.390556 4.312492 4.996023 4.616342 13 H 1.089449 5.897496 2.484702 4.312492 5.369455 14 H 4.160789 4.293596 5.897496 5.390556 3.573519 15 S 4.942654 2.430975 5.964605 4.460702 1.780632 16 O 5.549800 2.741902 6.522698 5.048962 2.638975 17 O 6.022130 3.330591 7.032427 5.398095 2.644768 18 H 4.265893 4.362056 5.909648 5.258012 3.350480 19 H 4.836041 1.749580 5.067951 3.011327 1.109493 11 12 13 14 15 11 C 0.000000 12 H 2.807620 0.000000 13 H 4.706685 2.486757 0.000000 14 H 1.109091 2.758113 4.910413 0.000000 15 S 1.780632 4.460702 5.964605 2.430975 0.000000 16 O 2.638975 5.048962 6.522698 2.741902 1.445774 17 O 2.644768 5.398095 7.032427 3.330591 1.446494 18 H 1.109493 3.011327 5.067951 1.749580 2.430871 19 H 3.350480 5.258012 5.909647 4.362056 2.430871 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 3.496946 2.715403 0.000000 19 H 3.496946 2.715403 3.718678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212405 0.6815180 0.6055107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2801902006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665813010 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 0.000048579 -0.000009313 -0.000429256 2 6 0.000055339 0.000021864 -0.000068516 3 6 0.000055032 -0.000009358 0.000266762 4 6 0.000055033 0.000009378 0.000266762 5 6 0.000055338 -0.000021868 -0.000068509 6 6 0.000048579 0.000009285 -0.000429250 7 1 0.000010224 0.000040363 0.000054380 8 1 -0.000005820 0.000003386 -0.000060703 9 1 0.000004378 0.000001935 -0.000006091 10 6 0.000051639 -0.000033738 0.000528838 11 6 0.000051639 0.000033775 0.000528836 12 1 0.000004378 -0.000001935 -0.000006086 13 1 -0.000005820 -0.000003391 -0.000060700 14 1 0.000010223 -0.000040356 0.000054377 15 16 -0.000156775 0.000000003 0.000077478 16 8 -0.000898673 -0.000000014 -0.000252827 17 8 0.000595754 -0.000000016 -0.000560292 18 1 0.000010478 0.000022356 0.000082397 19 1 0.000010477 -0.000022356 0.000082401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898673 RMS 0.000217969 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 = 0.019812750 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.82978 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.146685 -0.697752 -0.135040 2 6 0 1.938172 -1.409564 -0.157462 3 6 0 0.734084 -0.710037 -0.172376 4 6 0 0.734074 0.710036 -0.172423 5 6 0 1.938152 1.409581 -0.157555 6 6 0 3.146675 0.697787 -0.135086 7 1 0 -0.685006 -2.140699 0.616203 8 1 0 4.090033 -1.242342 -0.114742 9 1 0 1.943941 -2.497936 -0.156467 10 6 0 -0.615192 -1.344463 -0.152824 11 6 0 -0.615211 1.344444 -0.152913 12 1 0 1.943905 2.497953 -0.156632 13 1 0 4.090016 1.242392 -0.114824 14 1 0 -0.685037 2.140730 0.616061 15 16 0 -1.740695 -0.000007 0.156860 16 8 0 -2.112938 0.000037 1.553941 17 8 0 -2.784558 -0.000048 -0.844534 18 1 0 -0.834567 1.868750 -1.105857 19 1 0 -0.834541 -1.868835 -1.105733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402741 0.000000 3 C 2.412921 1.392619 0.000000 4 C 2.793556 2.437782 1.420073 0.000000 5 C 2.429384 2.819144 2.437782 1.392619 0.000000 6 C 1.395539 2.429384 2.793556 2.412921 1.402741 7 H 4.162730 2.830933 2.163901 3.280611 4.481534 8 H 1.089448 2.158771 3.398391 3.882984 3.415423 9 H 2.165113 1.088388 2.158839 3.428574 3.907521 10 C 3.817102 2.554198 1.491116 2.458022 3.755576 11 C 4.280508 3.755576 2.458022 1.491116 2.554198 12 H 3.414626 3.907521 3.428574 2.158839 1.088388 13 H 2.157415 3.415423 3.882984 3.398391 2.158771 14 H 4.827341 4.481534 3.280611 2.163901 2.830933 15 S 4.945557 3.952178 2.595587 2.595587 3.952178 16 O 5.568051 4.618156 3.404395 3.404395 4.618156 17 O 6.014135 4.976242 3.651949 3.651949 4.976242 18 H 4.835264 4.397144 3.159462 2.162071 2.966157 19 H 4.261905 2.966157 2.162072 3.159462 4.397144 6 7 8 9 10 6 C 0.000000 7 H 4.827341 0.000000 8 H 2.157415 4.913484 0.000000 9 H 3.414626 2.763331 2.486759 0.000000 10 C 4.280508 1.109174 4.706488 2.807076 0.000000 11 C 3.817102 3.569682 5.369566 4.616618 2.688908 12 H 2.165113 5.387536 4.312473 4.995889 4.616618 13 H 1.089448 5.897502 2.484733 4.312473 5.369566 14 H 4.162730 4.281428 5.897503 5.387536 3.569682 15 S 4.945557 2.430645 5.967793 4.462551 1.780512 16 O 5.568051 2.738811 6.542542 5.061978 2.638933 17 O 6.014135 3.335305 7.023952 5.391807 2.644251 18 H 4.261905 4.366181 5.908712 5.262071 3.358740 19 H 4.835265 1.749667 5.062211 3.002804 1.109557 11 12 13 14 15 11 C 0.000000 12 H 2.807076 0.000000 13 H 4.706488 2.486759 0.000000 14 H 1.109174 2.763331 4.913485 0.000000 15 S 1.780512 4.462551 5.967793 2.430645 0.000000 16 O 2.638933 5.061978 6.542542 2.738811 1.445821 17 O 2.644251 5.391807 7.023952 3.335305 1.446527 18 H 1.109557 3.002804 5.062211 1.749667 2.430592 19 H 3.358740 5.262071 5.908713 4.366181 2.430592 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 3.492971 2.713514 0.000000 19 H 3.492971 2.713514 3.737585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219496 0.6808904 0.6049017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2439069777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100776124217 A.U. after 12 cycles NFock= 11 Conv=0.79D-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 0.000039226 -0.000009207 -0.000401684 2 6 0.000048907 0.000021461 -0.000064585 3 6 0.000051390 -0.000009674 0.000249228 4 6 0.000051390 0.000009688 0.000249231 5 6 0.000048909 -0.000021465 -0.000064595 6 6 0.000039225 0.000009182 -0.000401699 7 1 0.000009604 0.000039592 0.000049633 8 1 -0.000006751 0.000003368 -0.000056712 9 1 0.000003858 0.000001903 -0.000005727 10 6 0.000047378 -0.000030950 0.000497353 11 6 0.000047377 0.000030982 0.000497351 12 1 0.000003858 -0.000001903 -0.000005735 13 1 -0.000006750 -0.000003371 -0.000056718 14 1 0.000009607 -0.000039593 0.000049643 15 16 -0.000143283 0.000000000 0.000072662 16 8 -0.000835747 -0.000000017 -0.000250649 17 8 0.000571776 -0.000000010 -0.000515548 18 1 0.000010012 0.000019757 0.000079276 19 1 0.000010015 -0.000019742 0.000079275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835747 RMS 0.000204300 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 = 0.021286509 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.07409 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.147907 -0.697766 -0.144936 2 6 0 1.939268 -1.409496 -0.159066 3 6 0 0.735020 -0.709987 -0.166228 4 6 0 0.735010 0.709986 -0.166275 5 6 0 1.939248 1.409512 -0.159160 6 6 0 3.147897 0.697801 -0.144983 7 1 0 -0.682422 -2.134474 0.635680 8 1 0 4.091373 -1.242357 -0.131293 9 1 0 1.944995 -2.497872 -0.158167 10 6 0 -0.613795 -1.345030 -0.140537 11 6 0 -0.613814 1.345012 -0.140626 12 1 0 1.944959 2.497889 -0.158333 13 1 0 4.091355 1.242406 -0.131376 14 1 0 -0.682452 2.134506 0.635539 15 16 0 -1.741601 -0.000007 0.157432 16 8 0 -2.128676 0.000036 1.550525 17 8 0 -2.774832 -0.000048 -0.854971 18 1 0 -0.832839 1.878176 -1.088789 19 1 0 -0.832813 -1.878259 -1.088665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402699 0.000000 3 C 2.413012 1.392687 0.000000 4 C 2.793617 2.437723 1.419973 0.000000 5 C 2.429337 2.819008 2.437723 1.392687 0.000000 6 C 1.395567 2.429337 2.793617 2.413012 1.402699 7 H 4.164722 2.833809 2.163645 3.277682 4.479371 8 H 1.089447 2.158764 3.398491 3.883045 3.415381 9 H 2.165076 1.088392 2.158851 3.428482 3.907389 10 C 3.816984 2.553944 1.491053 2.458257 3.755780 11 C 4.280596 3.755780 2.458257 1.491053 2.553944 12 H 3.414597 3.907389 3.428482 2.158851 1.088392 13 H 2.157440 3.415381 3.883045 3.398491 2.158764 14 H 4.827272 4.479371 3.277682 2.163645 2.833809 15 S 4.948291 3.954191 2.596628 2.596628 3.954192 16 O 5.586040 4.632240 3.413521 3.413521 4.632240 17 O 6.005813 4.969263 3.646566 3.646566 4.969263 18 H 4.834529 4.399744 3.163524 2.161909 2.961136 19 H 4.257971 2.961136 2.161908 3.163524 4.399744 6 7 8 9 10 6 C 0.000000 7 H 4.827272 0.000000 8 H 2.157440 4.916629 0.000000 9 H 3.414597 2.768677 2.486761 0.000000 10 C 4.280596 1.109254 4.706296 2.806556 0.000000 11 C 3.816984 3.565695 5.369669 4.616879 2.690042 12 H 2.165076 5.384457 4.312454 4.995762 4.616879 13 H 1.089447 5.897512 2.484763 4.312455 5.369669 14 H 4.164722 4.268980 5.897511 5.384457 3.565695 15 S 4.948291 2.430335 5.970794 4.464294 1.780399 16 O 5.586040 2.735822 6.562092 5.074837 2.638894 17 O 6.005813 3.340059 7.015113 5.385298 2.643762 18 H 4.257971 4.370100 5.907824 5.266139 3.366930 19 H 4.834529 1.749751 5.056534 2.994321 1.109616 11 12 13 14 15 11 C 0.000000 12 H 2.806556 0.000000 13 H 4.706296 2.486761 0.000000 14 H 1.109254 2.768677 4.916629 0.000000 15 S 1.780399 4.464294 5.970794 2.430335 0.000000 16 O 2.638894 5.074837 6.562093 2.735822 1.445868 17 O 2.643762 5.385297 7.015113 3.340059 1.446557 18 H 1.109616 2.994321 5.056534 1.749751 2.430326 19 H 3.366930 5.266138 5.907824 4.370100 2.430326 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 3.488922 2.711776 0.000000 19 H 3.488922 2.711776 3.756435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226104 0.6802997 0.6043285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2097324059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879360818 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-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 0.000030660 -0.000009094 -0.000374679 2 6 0.000042899 0.000021087 -0.000060653 3 6 0.000047900 -0.000009988 0.000232124 4 6 0.000047901 0.000010007 0.000232110 5 6 0.000042897 -0.000021089 -0.000060643 6 6 0.000030660 0.000009068 -0.000374664 7 1 0.000008995 0.000038769 0.000044950 8 1 -0.000007596 0.000003348 -0.000052815 9 1 0.000003376 0.000001873 -0.000005377 10 6 0.000043226 -0.000028291 0.000466140 11 6 0.000043226 0.000028325 0.000466138 12 1 0.000003375 -0.000001873 -0.000005369 13 1 -0.000007597 -0.000003353 -0.000052808 14 1 0.000008994 -0.000038763 0.000044944 15 16 -0.000130738 0.000000001 0.000067924 16 8 -0.000774267 -0.000000009 -0.000247484 17 8 0.000546951 -0.000000014 -0.000472082 18 1 0.000009571 0.000017175 0.000076122 19 1 0.000009569 -0.000017179 0.000076123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774267 RMS 0.000190890 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 = 0.022933812 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.31840 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.148996 -0.697779 -0.154819 2 6 0 1.940289 -1.409431 -0.160678 3 6 0 0.735934 -0.709940 -0.160097 4 6 0 0.735924 0.709939 -0.160144 5 6 0 1.940269 1.409448 -0.160771 6 6 0 3.148986 0.697814 -0.154865 7 1 0 -0.679845 -2.128108 0.655173 8 1 0 4.092533 -1.242371 -0.147811 9 1 0 1.945974 -2.497813 -0.159874 10 6 0 -0.612407 -1.345567 -0.128213 11 6 0 -0.612426 1.345550 -0.128303 12 1 0 1.945939 2.497829 -0.160039 13 1 0 4.092515 1.242419 -0.147892 14 1 0 -0.679875 2.128142 0.655031 15 16 0 -1.742449 -0.000007 0.158001 16 8 0 -2.144322 0.000036 1.546947 17 8 0 -2.764920 -0.000048 -0.865304 18 1 0 -0.831143 1.887567 -1.071569 19 1 0 -0.831116 -1.887650 -1.071444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402660 0.000000 3 C 2.413098 1.392753 0.000000 4 C 2.793674 2.437668 1.419879 0.000000 5 C 2.429293 2.818879 2.437668 1.392753 0.000000 6 C 1.395593 2.429293 2.793674 2.413098 1.402660 7 H 4.166767 2.836761 2.163399 3.274700 4.477172 8 H 1.089446 2.158756 3.398586 3.883103 3.415341 9 H 2.165042 1.088397 2.158863 3.428395 3.907265 10 C 3.816869 2.553702 1.490994 2.458480 3.755972 11 C 4.280677 3.755972 2.458480 1.490994 2.553702 12 H 3.414570 3.907265 3.428395 2.158863 1.088397 13 H 2.157463 3.415341 3.883103 3.398586 2.158756 14 H 4.827209 4.477172 3.274700 2.163400 2.836761 15 S 4.950856 3.956083 2.597609 2.597609 3.956083 16 O 5.603764 4.646141 3.422563 3.422563 4.646141 17 O 5.997167 4.962041 3.641049 3.641049 4.962041 18 H 4.833834 4.402358 3.167578 2.161759 2.956159 19 H 4.254090 2.956159 2.161759 3.167579 4.402358 6 7 8 9 10 6 C 0.000000 7 H 4.827208 0.000000 8 H 2.157463 4.919848 0.000000 9 H 3.414570 2.774150 2.486763 0.000000 10 C 4.280677 1.109330 4.706112 2.806063 0.000000 11 C 3.816869 3.561556 5.369763 4.617125 2.691117 12 H 2.165042 5.381321 4.312437 4.995642 4.617125 13 H 1.089446 5.897524 2.484791 4.312437 5.369763 14 H 4.166767 4.256251 5.897524 5.381321 3.561556 15 S 4.950856 2.430046 5.973608 4.465931 1.780293 16 O 5.603764 2.732939 6.581348 5.087535 2.638858 17 O 5.997167 3.344851 7.005913 5.378567 2.643300 18 H 4.254090 4.373806 5.906981 5.270211 3.375044 19 H 4.833834 1.749831 5.050921 2.985881 1.109672 11 12 13 14 15 11 C 0.000000 12 H 2.806063 0.000000 13 H 4.706112 2.486763 0.000000 14 H 1.109330 2.774150 4.919848 0.000000 15 S 1.780293 4.465931 5.973608 2.430046 0.000000 16 O 2.638858 5.087535 6.581347 2.732939 1.445916 17 O 2.643300 5.378567 7.005913 3.344851 1.446582 18 H 1.109672 2.985882 5.050921 1.749831 2.430074 19 H 3.375044 5.270211 5.906981 4.373806 2.430074 16 17 18 19 16 O 0.000000 17 O 2.490803 0.000000 18 H 3.484801 2.710190 0.000000 19 H 3.484801 2.710190 3.775217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232244 0.6797457 0.6037909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1776662608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975641499 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=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022809 -0.000009046 -0.000348147 2 6 0.000037394 0.000020733 -0.000056707 3 6 0.000044519 -0.000010231 0.000215400 4 6 0.000044518 0.000010242 0.000215417 5 6 0.000037396 -0.000020737 -0.000056712 6 6 0.000022808 0.000009024 -0.000348168 7 1 0.000008387 0.000037880 0.000040302 8 1 -0.000008360 0.000003333 -0.000048986 9 1 0.000002929 0.000001845 -0.000005013 10 6 0.000039184 -0.000025791 0.000435193 11 6 0.000039183 0.000025817 0.000435191 12 1 0.000002930 -0.000001845 -0.000005021 13 1 -0.000008358 -0.000003335 -0.000048994 14 1 0.000008389 -0.000037880 0.000040313 15 16 -0.000119067 0.000000004 0.000063302 16 8 -0.000714203 -0.000000020 -0.000243345 17 8 0.000521249 -0.000000008 -0.000429900 18 1 0.000009146 0.000014647 0.000072937 19 1 0.000009148 -0.000014632 0.000072938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714203 RMS 0.000177725 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 = 0.024785080 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.56272 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.149952 -0.697792 -0.164687 2 6 0 1.941234 -1.409371 -0.162295 3 6 0 0.736827 -0.709895 -0.153981 4 6 0 0.736817 0.709895 -0.154028 5 6 0 1.941214 1.409387 -0.162389 6 6 0 3.149942 0.697826 -0.164734 7 1 0 -0.677276 -2.121604 0.674673 8 1 0 4.093514 -1.242385 -0.164294 9 1 0 1.946880 -2.497756 -0.161585 10 6 0 -0.611031 -1.346073 -0.115855 11 6 0 -0.611050 1.346056 -0.115944 12 1 0 1.946845 2.497773 -0.161751 13 1 0 4.093496 1.242432 -0.164377 14 1 0 -0.677306 2.121639 0.674533 15 16 0 -1.743237 -0.000007 0.158567 16 8 0 -2.159874 0.000036 1.543206 17 8 0 -2.754822 -0.000048 -0.875531 18 1 0 -0.829476 1.896920 -1.054201 19 1 0 -0.829449 -1.897001 -1.054075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402622 0.000000 3 C 2.413179 1.392814 0.000000 4 C 2.793728 2.437617 1.419790 0.000000 5 C 2.429251 2.818758 2.437617 1.392814 0.000000 6 C 1.395618 2.429251 2.793728 2.413179 1.402622 7 H 4.168866 2.839787 2.163165 3.271666 4.474938 8 H 1.089445 2.158749 3.398675 3.883157 3.415303 9 H 2.165009 1.088400 2.158873 3.428314 3.907148 10 C 3.816759 2.553472 1.490939 2.458690 3.756153 11 C 4.280751 3.756153 2.458690 1.490939 2.553472 12 H 3.414545 3.907148 3.428314 2.158873 1.088400 13 H 2.157486 3.415303 3.883157 3.398675 2.158749 14 H 4.827151 4.474938 3.271666 2.163165 2.839787 15 S 4.953252 3.957852 2.598528 2.598528 3.957852 16 O 5.621220 4.659855 3.431519 3.431519 4.659855 17 O 5.988197 4.954577 3.635400 3.635400 4.954577 18 H 4.833178 4.404984 3.171622 2.161623 2.951227 19 H 4.250264 2.951227 2.161623 3.171622 4.404984 6 7 8 9 10 6 C 0.000000 7 H 4.827152 0.000000 8 H 2.157486 4.923142 0.000000 9 H 3.414545 2.779751 2.486765 0.000000 10 C 4.280751 1.109402 4.705936 2.805597 0.000000 11 C 3.816759 3.557265 5.369850 4.617357 2.692129 12 H 2.165009 5.378128 4.312421 4.995530 4.617357 13 H 1.089445 5.897543 2.484817 4.312421 5.369850 14 H 4.168866 4.243244 5.897543 5.378128 3.557265 15 S 4.953252 2.429777 5.976237 4.467462 1.780194 16 O 5.621220 2.730165 6.600305 5.100069 2.638827 17 O 5.988197 3.349676 6.996353 5.371616 2.642864 18 H 4.250264 4.377295 5.906183 5.274286 3.383078 19 H 4.833178 1.749907 5.045374 2.977490 1.109723 11 12 13 14 15 11 C 0.000000 12 H 2.805597 0.000000 13 H 4.705936 2.486765 0.000000 14 H 1.109402 2.779751 4.923142 0.000000 15 S 1.780194 4.467462 5.976237 2.429777 0.000000 16 O 2.638827 5.100070 6.600305 2.730165 1.445963 17 O 2.642864 5.371616 6.996353 3.349676 1.446604 18 H 1.109723 2.977490 5.045373 1.749907 2.429835 19 H 3.383077 5.274286 5.906182 4.377295 2.429835 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 3.480611 2.708758 0.000000 19 H 3.480611 2.708758 3.793922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237924 0.6792285 0.6032888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1477049598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101065078524 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015709 -0.000008973 -0.000322140 2 6 0.000032280 0.000020403 -0.000052768 3 6 0.000041298 -0.000010483 0.000199085 4 6 0.000041299 0.000010500 0.000199069 5 6 0.000032278 -0.000020405 -0.000052766 6 6 0.000015709 0.000008952 -0.000322117 7 1 0.000007791 0.000036939 0.000035723 8 1 -0.000009042 0.000003315 -0.000045249 9 1 0.000002517 0.000001818 -0.000004668 10 6 0.000035233 -0.000023416 0.000404498 11 6 0.000035234 0.000023447 0.000404496 12 1 0.000002516 -0.000001819 -0.000004660 13 1 -0.000009044 -0.000003319 -0.000045240 14 1 0.000007790 -0.000036934 0.000035717 15 16 -0.000108320 -0.000000004 0.000058783 16 8 -0.000655497 -0.000000006 -0.000238308 17 8 0.000494760 -0.000000010 -0.000388901 18 1 0.000008746 0.000012138 0.000069722 19 1 0.000008744 -0.000012143 0.000069722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655497 RMS 0.000164796 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 = 0.026894062 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.80703 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.150776 -0.697804 -0.174541 2 6 0 1.942103 -1.409314 -0.163919 3 6 0 0.737699 -0.709853 -0.147880 4 6 0 0.737689 0.709854 -0.147927 5 6 0 1.942083 1.409331 -0.164013 6 6 0 3.150767 0.697837 -0.174587 7 1 0 -0.674717 -2.114962 0.694177 8 1 0 4.094316 -1.242397 -0.180745 9 1 0 1.947711 -2.497704 -0.163301 10 6 0 -0.609666 -1.346547 -0.103465 11 6 0 -0.609685 1.346531 -0.103554 12 1 0 1.947676 2.497721 -0.163466 13 1 0 4.094299 1.242443 -0.180827 14 1 0 -0.674747 2.114999 0.694036 15 16 0 -1.743967 -0.000007 0.159129 16 8 0 -2.175330 0.000036 1.539301 17 8 0 -2.744540 -0.000049 -0.885651 18 1 0 -0.827838 1.906229 -1.036688 19 1 0 -0.827811 -1.906309 -1.036561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402587 0.000000 3 C 2.413254 1.392872 0.000000 4 C 2.793778 2.437569 1.419707 0.000000 5 C 2.429212 2.818645 2.437569 1.392872 0.000000 6 C 1.395641 2.429212 2.793778 2.413254 1.402587 7 H 4.171020 2.842889 2.162941 3.268580 4.472670 8 H 1.089444 2.158742 3.398759 3.883208 3.415267 9 H 2.164978 1.088404 2.158883 3.428238 3.907039 10 C 3.816653 2.553256 1.490887 2.458887 3.756321 11 C 4.280819 3.756321 2.458887 1.490887 2.553256 12 H 3.414521 3.907039 3.428238 2.158883 1.088404 13 H 2.157506 3.415267 3.883208 3.398759 2.158742 14 H 4.827103 4.472670 3.268580 2.162941 2.842889 15 S 4.955479 3.959498 2.599386 2.599386 3.959498 16 O 5.638408 4.673380 3.440387 3.440387 4.673380 17 O 5.978905 4.946873 3.629617 3.629617 4.946873 18 H 4.832562 4.407621 3.175652 2.161500 2.946342 19 H 4.246495 2.946342 2.161500 3.175653 4.407621 6 7 8 9 10 6 C 0.000000 7 H 4.827102 0.000000 8 H 2.157506 4.926514 0.000000 9 H 3.414521 2.785479 2.486768 0.000000 10 C 4.280819 1.109471 4.705769 2.805159 0.000000 11 C 3.816653 3.552821 5.369929 4.617573 2.693078 12 H 2.164978 5.374880 4.312406 4.995425 4.617573 13 H 1.089444 5.897569 2.484841 4.312406 5.369929 14 H 4.171020 4.229961 5.897569 5.374881 3.552821 15 S 4.955479 2.429528 5.978679 4.468886 1.780102 16 O 5.638408 2.727506 6.618962 5.112438 2.638800 17 O 5.978905 3.354531 6.986436 5.364447 2.642454 18 H 4.246495 4.380561 5.905428 5.278361 3.391025 19 H 4.832562 1.749979 5.039894 2.969150 1.109771 11 12 13 14 15 11 C 0.000000 12 H 2.805159 0.000000 13 H 4.705769 2.486768 0.000000 14 H 1.109471 2.785478 4.926514 0.000000 15 S 1.780102 4.468886 5.978679 2.429528 0.000000 16 O 2.638800 5.112438 6.618962 2.727506 1.446011 17 O 2.642454 5.364447 6.986436 3.354531 1.446621 18 H 1.109771 2.969150 5.039894 1.749979 2.429610 19 H 3.391025 5.278361 5.905428 4.380561 2.429610 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 3.476352 2.707481 0.000000 19 H 3.476352 2.707481 3.812538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243158 0.6787479 0.6028223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1198483579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147777615 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 0.000009313 -0.000008922 -0.000296542 2 6 0.000027591 0.000020094 -0.000048837 3 6 0.000038212 -0.000010703 0.000183084 4 6 0.000038211 0.000010713 0.000183096 5 6 0.000027594 -0.000020097 -0.000048835 6 6 0.000009312 0.000008902 -0.000296566 7 1 0.000007194 0.000035932 0.000031181 8 1 -0.000009649 0.000003301 -0.000041566 9 1 0.000002138 0.000001794 -0.000004304 10 6 0.000031400 -0.000021208 0.000374059 11 6 0.000031399 0.000021231 0.000374059 12 1 0.000002139 -0.000001794 -0.000004311 13 1 -0.000009648 -0.000003303 -0.000041575 14 1 0.000007195 -0.000035932 0.000031191 15 16 -0.000098477 0.000000009 0.000054297 16 8 -0.000598130 -0.000000020 -0.000232301 17 8 0.000467486 -0.000000009 -0.000349069 18 1 0.000008360 0.000009683 0.000066469 19 1 0.000008361 -0.000009670 0.000066470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598130 RMS 0.000152091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029308553 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.05135 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151469 -0.697816 -0.184381 2 6 0 1.942896 -1.409262 -0.165548 3 6 0 0.738550 -0.709814 -0.141792 4 6 0 0.738540 0.709815 -0.141839 5 6 0 1.942876 1.409278 -0.165641 6 6 0 3.151459 0.697848 -0.184427 7 1 0 -0.672170 -2.108183 0.713675 8 1 0 4.094941 -1.242409 -0.197164 9 1 0 1.948468 -2.497655 -0.165020 10 6 0 -0.608311 -1.346988 -0.091044 11 6 0 -0.608330 1.346973 -0.091133 12 1 0 1.948432 2.497672 -0.165186 13 1 0 4.094924 1.242454 -0.197247 14 1 0 -0.672200 2.108221 0.713536 15 16 0 -1.744638 -0.000007 0.159688 16 8 0 -2.190686 0.000035 1.535234 17 8 0 -2.734077 -0.000049 -0.895661 18 1 0 -0.826228 1.915488 -1.019033 19 1 0 -0.826201 -1.915567 -1.018906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402554 0.000000 3 C 2.413324 1.392926 0.000000 4 C 2.793825 2.437524 1.419629 0.000000 5 C 2.429175 2.818540 2.437524 1.392926 0.000000 6 C 1.395664 2.429175 2.793825 2.413324 1.402554 7 H 4.173231 2.846067 2.162728 3.265444 4.470369 8 H 1.089443 2.158735 3.398836 3.883255 3.415234 9 H 2.164950 1.088408 2.158893 3.428167 3.906938 10 C 3.816554 2.553055 1.490839 2.459070 3.756478 11 C 4.280881 3.756478 2.459070 1.490839 2.553055 12 H 3.414499 3.906938 3.428167 2.158893 1.088408 13 H 2.157526 3.415234 3.883255 3.398836 2.158735 14 H 4.827063 4.470369 3.265443 2.162728 2.846067 15 S 4.957538 3.961021 2.600181 2.600181 3.961021 16 O 5.655323 4.686713 3.449162 3.449162 4.686713 17 O 5.969292 4.938930 3.623703 3.623703 4.938929 18 H 4.831984 4.410266 3.179668 2.161392 2.941507 19 H 4.242783 2.941507 2.161391 3.179668 4.410266 6 7 8 9 10 6 C 0.000000 7 H 4.827063 0.000000 8 H 2.157526 4.929964 0.000000 9 H 3.414499 2.791332 2.486770 0.000000 10 C 4.280881 1.109536 4.705612 2.804751 0.000000 11 C 3.816554 3.548224 5.370000 4.617775 2.693961 12 H 2.164950 5.371579 4.312392 4.995327 4.617775 13 H 1.089443 5.897604 2.484863 4.312392 5.370000 14 H 4.173231 4.216404 5.897604 5.371578 3.548224 15 S 4.957538 2.429299 5.980936 4.470203 1.780017 16 O 5.655323 2.724965 6.637317 5.124637 2.638780 17 O 5.969292 3.359412 6.976163 5.357061 2.642070 18 H 4.242783 4.383599 5.904717 5.282434 3.398882 19 H 4.831984 1.750047 5.034485 2.960867 1.109814 11 12 13 14 15 11 C 0.000000 12 H 2.804751 0.000000 13 H 4.705612 2.486770 0.000000 14 H 1.109536 2.791333 4.929964 0.000000 15 S 1.780017 4.470203 5.980936 2.429299 0.000000 16 O 2.638780 5.124638 6.637317 2.724965 1.446058 17 O 2.642070 5.357060 6.976162 3.359412 1.446634 18 H 1.109814 2.960867 5.034485 1.750047 2.429400 19 H 3.398882 5.282434 5.904717 4.383599 2.429400 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 3.472029 2.706361 0.000000 19 H 3.472029 2.706361 3.831055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247955 0.6783038 0.6023912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0940946544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223837774 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=1.32D-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 0.000003644 -0.000008810 -0.000271420 2 6 0.000023242 0.000019810 -0.000044903 3 6 0.000035301 -0.000010966 0.000167430 4 6 0.000035302 0.000010980 0.000167417 5 6 0.000023240 -0.000019812 -0.000044901 6 6 0.000003644 0.000008793 -0.000271400 7 1 0.000006607 0.000034870 0.000026708 8 1 -0.000010179 0.000003286 -0.000037971 9 1 0.000001794 0.000001771 -0.000003956 10 6 0.000027652 -0.000019132 0.000343853 11 6 0.000027652 0.000019158 0.000343851 12 1 0.000001794 -0.000001771 -0.000003951 13 1 -0.000010180 -0.000003289 -0.000037963 14 1 0.000006607 -0.000034867 0.000026703 15 16 -0.000089463 -0.000000009 0.000049891 16 8 -0.000542056 -0.000000002 -0.000225377 17 8 0.000439412 -0.000000005 -0.000310383 18 1 0.000007994 0.000007255 0.000063185 19 1 0.000007993 -0.000007259 0.000063185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542056 RMS 0.000139597 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 = 0.032104465 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.29566 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152029 -0.697826 -0.194206 2 6 0 1.943613 -1.409214 -0.167180 3 6 0 0.739378 -0.709778 -0.135716 4 6 0 0.739368 0.709779 -0.135763 5 6 0 1.943593 1.409230 -0.167273 6 6 0 3.152019 0.697858 -0.194252 7 1 0 -0.669636 -2.101269 0.733163 8 1 0 4.095388 -1.242420 -0.213554 9 1 0 1.949150 -2.497610 -0.166741 10 6 0 -0.606969 -1.347395 -0.078595 11 6 0 -0.606988 1.347382 -0.078685 12 1 0 1.949114 2.497627 -0.166906 13 1 0 4.095371 1.242464 -0.213636 14 1 0 -0.669666 2.101308 0.733024 15 16 0 -1.745251 -0.000007 0.160243 16 8 0 -2.205939 0.000035 1.531004 17 8 0 -2.723433 -0.000049 -0.905560 18 1 0 -0.824645 1.924693 -1.001241 19 1 0 -0.824618 -1.924771 -1.001113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402523 0.000000 3 C 2.413389 1.392976 0.000000 4 C 2.793868 2.437483 1.419557 0.000000 5 C 2.429142 2.818444 2.437483 1.392976 0.000000 6 C 1.395684 2.429142 2.793868 2.413389 1.402523 7 H 4.175499 2.849321 2.162526 3.262257 4.468037 8 H 1.089442 2.158729 3.398908 3.883298 3.415203 9 H 2.164924 1.088411 2.158901 3.428102 3.906844 10 C 3.816460 2.552868 1.490794 2.459239 3.756622 11 C 4.280937 3.756622 2.459239 1.490794 2.552868 12 H 3.414479 3.906844 3.428102 2.158901 1.088411 13 H 2.157544 3.415203 3.883298 3.398908 2.158729 14 H 4.827034 4.468037 3.262257 2.162526 2.849321 15 S 4.959429 3.962421 2.600913 2.600913 3.962421 16 O 5.671965 4.699850 3.457844 3.457844 4.699850 17 O 5.959360 4.930747 3.617656 3.617656 4.930747 18 H 4.831443 4.412917 3.183667 2.161296 2.936723 19 H 4.239128 2.936723 2.161296 3.183667 4.412918 6 7 8 9 10 6 C 0.000000 7 H 4.827034 0.000000 8 H 2.157544 4.933493 0.000000 9 H 3.414479 2.797312 2.486772 0.000000 10 C 4.280937 1.109597 4.705465 2.804373 0.000000 11 C 3.816460 3.543475 5.370065 4.617960 2.694777 12 H 2.164924 5.368223 4.312379 4.995237 4.617960 13 H 1.089442 5.897650 2.484883 4.312379 5.370065 14 H 4.175499 4.202577 5.897650 5.368224 3.543475 15 S 4.959429 2.429091 5.983008 4.471413 1.779940 16 O 5.671965 2.722546 6.655367 5.136666 2.638766 17 O 5.959360 3.364316 6.965536 5.349458 2.641711 18 H 4.239128 4.386406 5.904048 5.286501 3.406644 19 H 4.831443 1.750110 5.029146 2.952644 1.109852 11 12 13 14 15 11 C 0.000000 12 H 2.804373 0.000000 13 H 4.705465 2.486772 0.000000 14 H 1.109597 2.797312 4.933493 0.000000 15 S 1.779940 4.471413 5.983008 2.429091 0.000000 16 O 2.638766 5.136666 6.655367 2.722546 1.446105 17 O 2.641711 5.349458 6.965536 3.364316 1.446644 18 H 1.109852 2.952644 5.029146 1.750110 2.429204 19 H 3.406644 5.286501 5.904048 4.386406 2.429204 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 3.467642 2.705400 0.000000 19 H 3.467642 2.705400 3.849465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252324 0.6778962 0.6019954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0704409425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293351074 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001365 -0.000008732 -0.000246663 2 6 0.000019316 0.000019547 -0.000040991 3 6 0.000032517 -0.000011189 0.000152063 4 6 0.000032516 0.000011198 0.000152071 5 6 0.000019319 -0.000019550 -0.000040990 6 6 -0.000001365 0.000008715 -0.000246682 7 1 0.000006025 0.000033747 0.000022276 8 1 -0.000010640 0.000003274 -0.000034416 9 1 0.000001480 0.000001751 -0.000003596 10 6 0.000024000 -0.000017216 0.000313861 11 6 0.000023999 0.000017234 0.000313861 12 1 0.000001481 -0.000001751 -0.000003601 13 1 -0.000010638 -0.000003275 -0.000034423 14 1 0.000006026 -0.000033746 0.000022284 15 16 -0.000081325 0.000000012 0.000045624 16 8 -0.000487203 -0.000000021 -0.000217614 17 8 0.000410572 -0.000000009 -0.000272792 18 1 0.000007641 0.000004883 0.000059864 19 1 0.000007642 -0.000004871 0.000059865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487203 RMS 0.000127309 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 = 0.035387536 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53997 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152457 -0.697836 -0.204017 2 6 0 1.944253 -1.409170 -0.168815 3 6 0 0.740184 -0.709745 -0.129652 4 6 0 0.740174 0.709747 -0.129699 5 6 0 1.944233 1.409186 -0.168908 6 6 0 3.152447 0.697867 -0.204064 7 1 0 -0.667117 -2.094221 0.752634 8 1 0 4.095659 -1.242430 -0.229914 9 1 0 1.949757 -2.497569 -0.168464 10 6 0 -0.605638 -1.347769 -0.066121 11 6 0 -0.605657 1.347756 -0.066210 12 1 0 1.949722 2.497586 -0.168630 13 1 0 4.095641 1.242472 -0.229997 14 1 0 -0.667147 2.094261 0.752496 15 16 0 -1.745804 -0.000007 0.160794 16 8 0 -2.221089 0.000035 1.526611 17 8 0 -2.712611 -0.000049 -0.915346 18 1 0 -0.823088 1.933839 -0.983314 19 1 0 -0.823061 -1.933916 -0.983186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402495 0.000000 3 C 2.413448 1.393022 0.000000 4 C 2.793908 2.437446 1.419492 0.000000 5 C 2.429111 2.818355 2.437446 1.393022 0.000000 6 C 1.395703 2.429111 2.793908 2.413448 1.402495 7 H 4.177825 2.852651 2.162337 3.259021 4.465675 8 H 1.089441 2.158723 3.398973 3.883338 3.415175 9 H 2.164900 1.088414 2.158909 3.428042 3.906759 10 C 3.816373 2.552696 1.490754 2.459395 3.756754 11 C 4.280988 3.756754 2.459395 1.490754 2.552696 12 H 3.414461 3.906759 3.428042 2.158909 1.088414 13 H 2.157561 3.415175 3.883338 3.398973 2.158723 14 H 4.827018 4.465674 3.259021 2.162337 2.852651 15 S 4.961151 3.963698 2.601581 2.601581 3.963698 16 O 5.688330 4.712790 3.466429 3.466429 4.712791 17 O 5.949111 4.922328 3.611479 3.611479 4.922328 18 H 4.830940 4.415574 3.187648 2.161215 2.931993 19 H 4.235533 2.931993 2.161215 3.187647 4.415574 6 7 8 9 10 6 C 0.000000 7 H 4.827018 0.000000 8 H 2.157561 4.937103 0.000000 9 H 3.414461 2.803416 2.486774 0.000000 10 C 4.280988 1.109653 4.705328 2.804025 0.000000 11 C 3.816373 3.538572 5.370124 4.618130 2.695525 12 H 2.164900 5.364817 4.312368 4.995155 4.618130 13 H 1.089441 5.897708 2.484902 4.312368 5.370124 14 H 4.177825 4.188483 5.897708 5.364817 3.538572 15 S 4.961151 2.428904 5.984894 4.472516 1.779869 16 O 5.688330 2.720253 6.673110 5.148520 2.638760 17 O 5.949111 3.369237 6.954558 5.341640 2.641376 18 H 4.235533 4.388976 5.903420 5.290561 3.414305 19 H 4.830939 1.750168 5.023880 2.944486 1.109887 11 12 13 14 15 11 C 0.000000 12 H 2.804025 0.000000 13 H 4.705328 2.486774 0.000000 14 H 1.109653 2.803417 4.937103 0.000000 15 S 1.779869 4.472516 5.984895 2.428904 0.000000 16 O 2.638760 5.148520 6.673110 2.720253 1.446151 17 O 2.641376 5.341640 6.954557 3.369237 1.446649 18 H 1.109887 2.944485 5.023880 1.750168 2.429023 19 H 3.414305 5.290560 5.903420 4.388976 2.429023 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 3.463196 2.704597 0.000000 19 H 3.463196 2.704597 3.867755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256276 0.6775249 0.6016350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0488894638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356402628 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-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 -0.000005709 -0.000008646 -0.000222314 2 6 0.000015770 0.000019307 -0.000037080 3 6 0.000029875 -0.000011400 0.000136983 4 6 0.000029875 0.000011412 0.000136975 5 6 0.000015768 -0.000019309 -0.000037078 6 6 -0.000005710 0.000008632 -0.000222295 7 1 0.000005453 0.000032567 0.000017912 8 1 -0.000011026 0.000003260 -0.000030936 9 1 0.000001201 0.000001731 -0.000003257 10 6 0.000020444 -0.000015455 0.000284071 11 6 0.000020444 0.000015475 0.000284069 12 1 0.000001200 -0.000001732 -0.000003252 13 1 -0.000011028 -0.000003263 -0.000030931 14 1 0.000005453 -0.000032564 0.000017907 15 16 -0.000073920 -0.000000010 0.000041438 16 8 -0.000433581 0.000000000 -0.000208873 17 8 0.000380882 -0.000000002 -0.000236354 18 1 0.000007304 0.000002541 0.000056508 19 1 0.000007303 -0.000002545 0.000056508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433581 RMS 0.000115211 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 = 0.039278345 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78429 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152754 -0.697845 -0.213815 2 6 0 1.944816 -1.409129 -0.170452 3 6 0 0.740968 -0.709715 -0.123597 4 6 0 0.740958 0.709717 -0.123644 5 6 0 1.944796 1.409146 -0.170545 6 6 0 3.152744 0.697875 -0.213861 7 1 0 -0.664615 -2.087041 0.772083 8 1 0 4.095753 -1.242439 -0.246247 9 1 0 1.950290 -2.497532 -0.170188 10 6 0 -0.604319 -1.348108 -0.053623 11 6 0 -0.604338 1.348096 -0.053713 12 1 0 1.950254 2.497548 -0.170353 13 1 0 4.095735 1.242480 -0.246328 14 1 0 -0.664644 2.087083 0.771944 15 16 0 -1.746299 -0.000007 0.161341 16 8 0 -2.236130 0.000035 1.522057 17 8 0 -2.701612 -0.000050 -0.925018 18 1 0 -0.821556 1.942921 -0.965257 19 1 0 -0.821529 -1.942997 -0.965128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402469 0.000000 3 C 2.413502 1.393064 0.000000 4 C 2.793944 2.437412 1.419432 0.000000 5 C 2.429083 2.818275 2.437412 1.393063 0.000000 6 C 1.395721 2.429083 2.793944 2.413502 1.402469 7 H 4.180211 2.856057 2.162159 3.255736 4.463283 8 H 1.089441 2.158718 3.399032 3.883374 3.415150 9 H 2.164878 1.088416 2.158916 3.427987 3.906681 10 C 3.816294 2.552540 1.490717 2.459536 3.756874 11 C 4.281033 3.756874 2.459536 1.490717 2.552540 12 H 3.414445 3.906681 3.427987 2.158916 1.088416 13 H 2.157576 3.415150 3.883374 3.399032 2.158718 14 H 4.827015 4.463283 3.255736 2.162159 2.856057 15 S 4.962705 3.964851 2.602186 2.602186 3.964851 16 O 5.704416 4.725531 3.474915 3.474915 4.725531 17 O 5.938546 4.913672 3.605171 3.605171 4.913672 18 H 4.830471 4.418232 3.191607 2.161147 2.927318 19 H 4.231997 2.927318 2.161147 3.191607 4.418232 6 7 8 9 10 6 C 0.000000 7 H 4.827015 0.000000 8 H 2.157576 4.940794 0.000000 9 H 3.414445 2.809644 2.486776 0.000000 10 C 4.281033 1.109706 4.705204 2.803710 0.000000 11 C 3.816294 3.533516 5.370176 4.618283 2.696204 12 H 2.164878 5.361360 4.312357 4.995080 4.618283 13 H 1.089441 5.897780 2.484919 4.312357 5.370176 14 H 4.180211 4.174124 5.897780 5.361361 3.533516 15 S 4.962705 2.428736 5.986597 4.473513 1.779805 16 O 5.704416 2.718089 6.690545 5.160198 2.638762 17 O 5.938546 3.374173 6.943229 5.333608 2.641066 18 H 4.231997 4.391307 5.902832 5.294609 3.421862 19 H 4.830472 1.750221 5.018689 2.936395 1.109917 11 12 13 14 15 11 C 0.000000 12 H 2.803710 0.000000 13 H 4.705204 2.486776 0.000000 14 H 1.109706 2.809644 4.940794 0.000000 15 S 1.779805 4.473512 5.986597 2.428736 0.000000 16 O 2.638762 5.160198 6.690544 2.718089 1.446195 17 O 2.641066 5.333608 6.943230 3.374173 1.446651 18 H 1.109917 2.936396 5.018689 1.750221 2.428857 19 H 3.421863 5.294610 5.902832 4.391307 2.428857 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 3.458693 2.703954 0.000000 19 H 3.458693 2.703954 3.885918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259819 0.6771900 0.6013098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294371300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101413070325 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009412 -0.000008573 -0.000198275 2 6 0.000012602 0.000019092 -0.000033181 3 6 0.000027367 -0.000011605 0.000122127 4 6 0.000027366 0.000011611 0.000122129 5 6 0.000012604 -0.000019094 -0.000033180 6 6 -0.000009411 0.000008558 -0.000198294 7 1 0.000004886 0.000031326 0.000013588 8 1 -0.000011346 0.000003250 -0.000027499 9 1 0.000000951 0.000001714 -0.000002901 10 6 0.000016981 -0.000013852 0.000254469 11 6 0.000016981 0.000013868 0.000254466 12 1 0.000000953 -0.000001715 -0.000002905 13 1 -0.000011345 -0.000003252 -0.000027503 14 1 0.000004887 -0.000031326 0.000013598 15 16 -0.000067284 0.000000011 0.000037322 16 8 -0.000381132 -0.000000019 -0.000199216 17 8 0.000350395 -0.000000007 -0.000200973 18 1 0.000006977 0.000000259 0.000053114 19 1 0.000006979 -0.000000248 0.000053114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381132 RMS 0.000103300 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 = 0.043992425 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02860 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152919 -0.697853 -0.223599 2 6 0 1.945302 -1.409094 -0.172089 3 6 0 0.741729 -0.709688 -0.117550 4 6 0 0.741719 0.709691 -0.117597 5 6 0 1.945282 1.409110 -0.172183 6 6 0 3.152909 0.697883 -0.223645 7 1 0 -0.662130 -2.079732 0.791502 8 1 0 4.095671 -1.242447 -0.262551 9 1 0 1.950748 -2.497499 -0.171911 10 6 0 -0.603012 -1.348412 -0.041104 11 6 0 -0.603031 1.348400 -0.041193 12 1 0 1.950712 2.497515 -0.172077 13 1 0 4.095653 1.242487 -0.262634 14 1 0 -0.662159 2.079775 0.791364 15 16 0 -1.746736 -0.000007 0.161884 16 8 0 -2.251063 0.000034 1.517341 17 8 0 -2.690438 -0.000050 -0.934573 18 1 0 -0.820049 1.951935 -0.947074 19 1 0 -0.820022 -1.952009 -0.946945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402446 0.000000 3 C 2.413550 1.393101 0.000000 4 C 2.793976 2.437381 1.419379 0.000000 5 C 2.429058 2.818203 2.437381 1.393101 0.000000 6 C 1.395736 2.429058 2.793976 2.413550 1.402446 7 H 4.182657 2.859539 2.161993 3.252404 4.460863 8 H 1.089440 2.158713 3.399086 3.883406 3.415127 9 H 2.164858 1.088419 2.158923 3.427939 3.906612 10 C 3.816222 2.552399 1.490684 2.459662 3.756981 11 C 4.281073 3.756981 2.459662 1.490684 2.552399 12 H 3.414430 3.906612 3.427939 2.158923 1.088419 13 H 2.157589 3.415127 3.883406 3.399086 2.158713 14 H 4.827027 4.460863 3.252404 2.161993 2.859539 15 S 4.964092 3.965880 2.602727 2.602727 3.965880 16 O 5.720222 4.738068 3.483300 3.483300 4.738068 17 O 5.927667 4.904781 3.598734 3.598734 4.904781 18 H 4.830038 4.420892 3.195544 2.161093 2.922700 19 H 4.228522 2.922700 2.161093 3.195543 4.420891 6 7 8 9 10 6 C 0.000000 7 H 4.827027 0.000000 8 H 2.157589 4.944567 0.000000 9 H 3.414430 2.815994 2.486778 0.000000 10 C 4.281073 1.109755 4.705092 2.803426 0.000000 11 C 3.816222 3.528309 5.370222 4.618421 2.696812 12 H 2.164858 5.357856 4.312348 4.995013 4.618421 13 H 1.089440 5.897868 2.484934 4.312348 5.370222 14 H 4.182657 4.159506 5.897868 5.357855 3.528309 15 S 4.964092 2.428589 5.988115 4.474401 1.779748 16 O 5.720222 2.716059 6.707667 5.171697 2.638774 17 O 5.927667 3.379119 6.931554 5.325365 2.640779 18 H 4.228522 4.393395 5.902283 5.298646 3.429311 19 H 4.830038 1.750269 5.013572 2.928378 1.109942 11 12 13 14 15 11 C 0.000000 12 H 2.803426 0.000000 13 H 4.705092 2.486778 0.000000 14 H 1.109755 2.815994 4.944567 0.000000 15 S 1.779748 4.474401 5.988115 2.428589 0.000000 16 O 2.638774 5.171697 6.707667 2.716059 1.446239 17 O 2.640779 5.325365 6.931554 3.379119 1.446649 18 H 1.109942 2.928378 5.013572 1.750269 2.428706 19 H 3.429311 5.298646 5.902283 4.393395 2.428706 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 3.454136 2.703471 0.000000 19 H 3.454136 2.703471 3.903944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262960 0.6768914 0.6010199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0120823642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463424796 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012486 -0.000008497 -0.000174586 2 6 0.000009818 0.000018896 -0.000029302 3 6 0.000024991 -0.000011780 0.000107501 4 6 0.000024992 0.000011789 0.000107502 5 6 0.000009816 -0.000018898 -0.000029299 6 6 -0.000012487 0.000008487 -0.000174571 7 1 0.000004330 0.000030027 0.000009334 8 1 -0.000011597 0.000003240 -0.000024117 9 1 0.000000735 0.000001699 -0.000002559 10 6 0.000013602 -0.000012404 0.000225031 11 6 0.000013602 0.000012420 0.000225035 12 1 0.000000733 -0.000001699 -0.000002556 13 1 -0.000011598 -0.000003242 -0.000024114 14 1 0.000004329 -0.000030025 0.000009329 15 16 -0.000061429 -0.000000010 0.000033287 16 8 -0.000329798 0.000000001 -0.000188658 17 8 0.000319116 0.000000000 -0.000166619 18 1 0.000006666 -0.000001990 0.000049681 19 1 0.000006664 0.000001987 0.000049681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329798 RMS 0.000091574 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 = 0.049821791 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.27292 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152953 -0.697860 -0.233369 2 6 0 1.945711 -1.409062 -0.173727 3 6 0 0.742467 -0.709664 -0.111511 4 6 0 0.742457 0.709667 -0.111558 5 6 0 1.945691 1.409078 -0.173820 6 6 0 3.152943 0.697890 -0.233415 7 1 0 -0.659665 -2.072294 0.810886 8 1 0 4.095413 -1.242454 -0.278831 9 1 0 1.951131 -2.497469 -0.173634 10 6 0 -0.601718 -1.348679 -0.028565 11 6 0 -0.601737 1.348669 -0.028655 12 1 0 1.951095 2.497485 -0.173799 13 1 0 4.095395 1.242493 -0.278913 14 1 0 -0.659695 2.072339 0.810748 15 16 0 -1.747114 -0.000007 0.162423 16 8 0 -2.265882 0.000034 1.512464 17 8 0 -2.679091 -0.000050 -0.944011 18 1 0 -0.818566 1.960875 -0.928770 19 1 0 -0.818538 -1.960948 -0.928640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402426 0.000000 3 C 2.413592 1.393134 0.000000 4 C 2.794004 2.437355 1.419332 0.000000 5 C 2.429036 2.818140 2.437355 1.393134 0.000000 6 C 1.395750 2.429036 2.794004 2.413592 1.402426 7 H 4.185164 2.863097 2.161840 3.249025 4.458417 8 H 1.089440 2.158709 3.399133 3.883435 3.415106 9 H 2.164841 1.088421 2.158929 3.427896 3.906551 10 C 3.816158 2.552275 1.490656 2.459774 3.757075 11 C 4.281108 3.757075 2.459774 1.490656 2.552275 12 H 3.414417 3.906551 3.427896 2.158929 1.088421 13 H 2.157601 3.415106 3.883435 3.399133 2.158709 14 H 4.827056 4.458417 3.249025 2.161840 2.863097 15 S 4.965310 3.966786 2.603203 2.603203 3.966786 16 O 5.735744 4.750401 3.491580 3.491580 4.750401 17 O 5.916476 4.895656 3.592168 3.592168 4.895656 18 H 4.829639 4.423549 3.199455 2.161053 2.918141 19 H 4.225107 2.918141 2.161053 3.199456 4.423550 6 7 8 9 10 6 C 0.000000 7 H 4.827056 0.000000 8 H 2.157601 4.948423 0.000000 9 H 3.414417 2.822465 2.486780 0.000000 10 C 4.281108 1.109799 4.704992 2.803176 0.000000 11 C 3.816158 3.522950 5.370262 4.618542 2.697349 12 H 2.164841 5.354303 4.312340 4.994954 4.618542 13 H 1.089440 5.897972 2.484947 4.312340 5.370262 14 H 4.185164 4.144633 5.897973 5.354303 3.522950 15 S 4.965310 2.428461 5.989449 4.475183 1.779698 16 O 5.735744 2.714165 6.724477 5.183015 2.638796 17 O 5.916476 3.384071 6.919533 5.316910 2.640516 18 H 4.225107 4.395236 5.901772 5.302667 3.436647 19 H 4.829639 1.750311 5.008532 2.920437 1.109963 11 12 13 14 15 11 C 0.000000 12 H 2.803176 0.000000 13 H 4.704992 2.486780 0.000000 14 H 1.109799 2.822465 4.948423 0.000000 15 S 1.779698 4.475183 5.989449 2.428461 0.000000 16 O 2.638796 5.183015 6.724477 2.714165 1.446282 17 O 2.640516 5.316911 6.919533 3.384071 1.446644 18 H 1.109963 2.920438 5.008532 1.750311 2.428572 19 H 3.436647 5.302667 5.901772 4.395237 2.428572 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 3.449528 2.703149 0.000000 19 H 3.449528 2.703149 3.921822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265707 0.6766289 0.6007651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968269447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507529318 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=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014934 -0.000008421 -0.000151153 2 6 0.000007387 0.000018725 -0.000025438 3 6 0.000022756 -0.000011960 0.000093080 4 6 0.000022755 0.000011965 0.000093078 5 6 0.000007390 -0.000018726 -0.000025442 6 6 -0.000014934 0.000008410 -0.000151167 7 1 0.000003784 0.000028669 0.000005122 8 1 -0.000011786 0.000003232 -0.000020768 9 1 0.000000544 0.000001686 -0.000002222 10 6 0.000010318 -0.000011136 0.000195743 11 6 0.000010317 0.000011148 0.000195738 12 1 0.000000545 -0.000001686 -0.000002225 13 1 -0.000011785 -0.000003233 -0.000020769 14 1 0.000003786 -0.000028669 0.000005130 15 16 -0.000056250 0.000000013 0.000029243 16 8 -0.000279598 -0.000000019 -0.000177068 17 8 0.000286992 -0.000000006 -0.000133301 18 1 0.000006356 -0.000004179 0.000046210 19 1 0.000006357 0.000004189 0.000046209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286992 RMS 0.000080033 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 = 0.057222660 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.51723 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152855 -0.697867 -0.243126 2 6 0 1.946043 -1.409035 -0.175363 3 6 0 0.743183 -0.709644 -0.105478 4 6 0 0.743173 0.709647 -0.105525 5 6 0 1.946023 1.409051 -0.175457 6 6 0 3.152846 0.697895 -0.243172 7 1 0 -0.657222 -2.064732 0.830228 8 1 0 4.094979 -1.242460 -0.295086 9 1 0 1.951439 -2.497444 -0.175354 10 6 0 -0.600436 -1.348911 -0.016011 11 6 0 -0.600455 1.348902 -0.016100 12 1 0 1.951404 2.497460 -0.175520 13 1 0 4.094961 1.242498 -0.295169 14 1 0 -0.657251 2.064777 0.830092 15 16 0 -1.747433 -0.000007 0.162957 16 8 0 -2.280587 0.000034 1.507426 17 8 0 -2.667573 -0.000050 -0.953330 18 1 0 -0.817105 1.969737 -0.910348 19 1 0 -0.817077 -1.969809 -0.910218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413629 1.393163 0.000000 4 C 2.794029 2.437332 1.419291 0.000000 5 C 2.429017 2.818085 2.437332 1.393163 0.000000 6 C 1.395762 2.429017 2.794029 2.413629 1.402408 7 H 4.187732 2.866730 2.161700 3.245600 4.455946 8 H 1.089439 2.158705 3.399173 3.883460 3.415089 9 H 2.164826 1.088422 2.158933 3.427859 3.906498 10 C 3.816102 2.552168 1.490631 2.459870 3.757157 11 C 4.281138 3.757157 2.459870 1.490631 2.552168 12 H 3.414406 3.906498 3.427859 2.158933 1.088422 13 H 2.157612 3.415089 3.883460 3.399173 2.158705 14 H 4.827102 4.455945 3.245600 2.161700 2.866730 15 S 4.966361 3.967567 2.603615 2.603615 3.967567 16 O 5.750982 4.762526 3.499755 3.499755 4.762526 17 O 5.904974 4.886299 3.585475 3.585475 4.886299 18 H 4.829273 4.426204 3.203341 2.161026 2.913642 19 H 4.221755 2.913642 2.161026 3.203341 4.426204 6 7 8 9 10 6 C 0.000000 7 H 4.827102 0.000000 8 H 2.157612 4.952361 0.000000 9 H 3.414406 2.829054 2.486782 0.000000 10 C 4.281138 1.109840 4.704905 2.802960 0.000000 11 C 3.816102 3.517440 5.370297 4.618647 2.697813 12 H 2.164826 5.350706 4.312332 4.994903 4.618647 13 H 1.089439 5.898096 2.484959 4.312332 5.370297 14 H 4.187732 4.129509 5.898096 5.350705 3.517440 15 S 4.966361 2.428353 5.990598 4.475857 1.779656 16 O 5.750982 2.712410 6.740970 5.194149 2.638829 17 O 5.904974 3.389026 6.907168 5.308247 2.640274 18 H 4.221755 4.396829 5.901299 5.306671 3.443866 19 H 4.829273 1.750348 5.003570 2.912577 1.109980 11 12 13 14 15 11 C 0.000000 12 H 2.802960 0.000000 13 H 4.704905 2.486782 0.000000 14 H 1.109840 2.829055 4.952361 0.000000 15 S 1.779656 4.475857 5.990599 2.428353 0.000000 16 O 2.638829 5.194150 6.740971 2.712410 1.446323 17 O 2.640274 5.308247 6.907168 3.389026 1.446635 18 H 1.109980 2.912577 5.003570 1.750348 2.428453 19 H 3.443866 5.306670 5.901298 4.396829 2.428453 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 3.444872 2.702987 0.000000 19 H 3.444872 2.702987 3.939546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268064 0.6764027 0.6005454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836645790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545439634 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016790 -0.000008372 -0.000128004 2 6 0.000005354 0.000018576 -0.000021602 3 6 0.000020634 -0.000012090 0.000078812 4 6 0.000020634 0.000012097 0.000078817 5 6 0.000005351 -0.000018578 -0.000021592 6 6 -0.000016789 0.000008365 -0.000127991 7 1 0.000003248 0.000027256 0.000000975 8 1 -0.000011907 0.000003224 -0.000017464 9 1 0.000000385 0.000001674 -0.000001886 10 6 0.000007102 -0.000010014 0.000166586 11 6 0.000007102 0.000010026 0.000166586 12 1 0.000000384 -0.000001674 -0.000001884 13 1 -0.000011908 -0.000003225 -0.000017463 14 1 0.000003246 -0.000027255 0.000000970 15 16 -0.000051856 -0.000000012 0.000025359 16 8 -0.000230388 0.000000005 -0.000164680 17 8 0.000254074 0.000000002 -0.000100930 18 1 0.000006063 -0.000006332 0.000042696 19 1 0.000006061 0.000006328 0.000042696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254074 RMS 0.000068701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066981919 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.76155 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001426 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895974 -0.725140 0.426651 2 6 0 1.846408 -1.414253 -0.077498 3 6 0 0.697452 -0.732750 -0.667265 4 6 0 0.697431 0.732691 -0.667305 5 6 0 1.846365 1.414266 -0.077587 6 6 0 2.895954 0.725216 0.426604 7 1 0 -0.543834 -2.475925 -0.798254 8 1 0 3.763574 -1.231356 0.848750 9 1 0 1.828407 -2.504133 -0.077775 10 6 0 -0.429306 -1.421939 -1.023525 11 6 0 -0.429368 1.421816 -1.023582 12 1 0 1.828332 2.504145 -0.077932 13 1 0 3.763540 1.231485 0.848668 14 1 0 -0.543914 2.475820 -0.798386 15 16 0 -1.775443 0.000020 0.359252 16 8 0 -1.377154 0.000052 1.724191 17 8 0 -3.084202 -0.000014 -0.202204 18 1 0 -1.142289 1.089204 -1.772498 19 1 0 -1.142272 -1.089379 -1.772418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353008 0.000000 3 C 2.455648 1.460264 0.000000 4 C 2.855801 2.505471 1.465441 0.000000 5 C 2.435774 2.828519 2.505474 1.460261 0.000000 6 C 1.450356 2.435773 2.855805 2.455645 1.353010 7 H 4.049434 2.712912 2.143970 3.442833 4.622337 8 H 1.089565 2.137034 3.456590 3.944253 3.396043 9 H 2.135172 1.090029 2.182740 3.479034 3.918440 10 C 3.694053 2.464528 1.368023 2.457409 3.757331 11 C 4.215507 3.757328 2.457406 1.368029 2.464533 12 H 3.438422 3.918439 3.479036 2.182738 1.090028 13 H 2.181548 3.396043 3.944258 3.456587 2.137035 14 H 4.855893 4.622336 3.442834 2.143973 2.712910 15 S 4.727847 3.912635 2.775950 2.775920 3.912596 16 O 4.524283 3.954452 3.249624 3.249602 3.954425 17 O 6.056713 5.130939 3.879961 3.879939 5.130907 18 H 4.943245 4.251192 2.815263 2.175575 3.451151 19 H 4.612592 3.451159 2.175576 2.815266 4.251193 6 7 8 9 10 6 C 0.000000 7 H 4.855895 0.000000 8 H 2.181546 4.776541 0.000000 9 H 3.438422 2.479397 2.494651 0.000000 10 C 4.215507 1.083859 4.595866 2.676351 0.000000 11 C 3.694057 3.905927 5.303368 4.626573 2.843755 12 H 2.135173 5.563014 4.307884 5.008278 4.626576 13 H 1.089565 5.916985 2.462840 4.307885 5.303369 14 H 4.049433 4.951746 5.916981 5.563014 3.905938 15 S 4.727832 2.997830 5.695314 4.410159 2.397107 16 O 4.524273 3.631475 5.358157 4.449005 3.235802 17 O 6.056701 3.597066 7.036530 5.515417 3.121684 18 H 4.612586 3.743988 6.026893 4.960765 2.715722 19 H 4.943250 1.797118 5.563992 3.701118 1.086166 11 12 13 14 15 11 C 0.000000 12 H 2.676359 0.000000 13 H 4.595871 2.494651 0.000000 14 H 1.083863 2.479396 4.776539 0.000000 15 S 2.397010 4.410098 5.695293 2.997729 0.000000 16 O 3.235734 4.448962 5.358144 3.631406 1.421862 17 O 3.121604 5.515364 7.036512 3.596978 1.424109 18 H 1.086169 3.701108 5.563985 1.797124 2.476200 19 H 2.715712 4.960764 6.026897 3.743984 2.476230 16 17 18 19 16 O 0.000000 17 O 2.573910 0.000000 18 H 3.669912 2.724563 0.000000 19 H 3.669919 2.724588 2.178583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899481 0.6992624 0.6531850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4191478652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= -0.014233 -0.000002 -0.026969 Rot= 0.999997 -0.000002 0.002402 0.000000 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376948970694E-02 A.U. after 20 cycles NFock= 19 Conv=0.70D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-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=2.64D-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 0.000062507 0.000030457 0.000117268 2 6 -0.000015597 -0.000136168 0.000075718 3 6 0.000169935 -0.000127627 -0.000141297 4 6 0.000166485 0.000128531 -0.000142089 5 6 -0.000014101 0.000134491 0.000076884 6 6 0.000061324 -0.000029409 0.000116842 7 1 0.000260450 -0.000147833 -0.000378811 8 1 0.000000814 0.000009192 0.000013830 9 1 0.000014207 -0.000010207 0.000025071 10 6 0.001464510 -0.001538625 -0.002354942 11 6 0.001469411 0.001540650 -0.002358482 12 1 0.000014184 0.000010837 0.000025011 13 1 0.000000754 -0.000009321 0.000013726 14 1 0.000259640 0.000146012 -0.000378071 15 16 -0.003904691 -0.000002062 0.004244322 16 8 0.000247009 0.000000534 0.000982780 17 8 -0.000431860 0.000000303 -0.000401248 18 1 0.000087360 0.000108823 0.000232215 19 1 0.000087660 -0.000108579 0.000231273 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244322 RMS 0.000987795 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 = 0.000004766 at pt 18 Maximum DWI gradient std dev = 0.056589317 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895795 -0.725919 0.427102 2 6 0 1.847405 -1.414792 -0.076476 3 6 0 0.696143 -0.734899 -0.668840 4 6 0 0.696120 0.734842 -0.668880 5 6 0 1.847362 1.414805 -0.076562 6 6 0 2.895774 0.725994 0.427056 7 1 0 -0.527343 -2.486716 -0.821412 8 1 0 3.763808 -1.231009 0.849733 9 1 0 1.829266 -2.504766 -0.076363 10 6 0 -0.417822 -1.430224 -1.036556 11 6 0 -0.417872 1.430110 -1.036627 12 1 0 1.829191 2.504779 -0.076519 13 1 0 3.763775 1.231137 0.849650 14 1 0 -0.527428 2.486609 -0.821535 15 16 0 -1.783944 0.000014 0.368520 16 8 0 -1.376180 0.000055 1.728673 17 8 0 -3.086228 -0.000013 -0.203908 18 1 0 -1.147634 1.088584 -1.764348 19 1 0 -1.147613 -1.088751 -1.764270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351762 0.000000 3 C 2.457568 1.462379 0.000000 4 C 2.858945 2.509447 1.469741 0.000000 5 C 2.436306 2.829598 2.509448 1.462378 0.000000 6 C 1.451913 2.436307 2.858947 2.457566 1.351762 7 H 4.046859 2.709867 2.142208 3.449429 4.627731 8 H 1.089578 2.136409 3.458722 3.947337 3.395751 9 H 2.134306 1.090125 2.183444 3.482837 3.919614 10 C 3.690311 2.460334 1.363675 2.462430 3.761228 11 C 4.215608 3.761228 2.462430 1.363677 2.460334 12 H 3.439285 3.919614 3.482838 2.183443 1.090125 13 H 2.182201 3.395751 3.947338 3.458721 2.136409 14 H 4.857765 4.627729 3.449429 2.142210 2.709866 15 S 4.736070 3.922549 2.786941 2.786914 3.922514 16 O 4.524476 3.956242 3.253113 3.253091 3.956212 17 O 6.058854 5.134060 3.881050 3.881026 5.134027 18 H 4.944107 4.252771 2.815092 2.173617 3.453265 19 H 4.613340 3.453271 2.173617 2.815088 4.252767 6 7 8 9 10 6 C 0.000000 7 H 4.857768 0.000000 8 H 2.182201 4.773207 0.000000 9 H 3.439286 2.471645 2.494507 0.000000 10 C 4.215609 1.083724 4.591710 2.669460 0.000000 11 C 3.690312 3.924261 5.303429 4.631953 2.860334 12 H 2.134306 5.569842 4.307760 5.009546 4.631953 13 H 1.089578 5.918494 2.462146 4.307760 5.303430 14 H 4.046857 4.973325 5.918490 5.569840 3.924262 15 S 4.736057 3.029655 5.703029 4.418951 2.426131 16 O 4.524465 3.661623 5.357941 4.450524 3.257398 17 O 6.058841 3.621173 7.039070 5.518346 3.139936 18 H 4.613336 3.749221 6.027951 4.962196 2.721525 19 H 4.944106 1.796669 5.565546 3.703503 1.085709 11 12 13 14 15 11 C 0.000000 12 H 2.669460 0.000000 13 H 4.591711 2.494507 0.000000 14 H 1.083724 2.471646 4.773206 0.000000 15 S 2.426060 4.418897 5.703011 3.029557 0.000000 16 O 3.257345 4.450479 5.357927 3.661542 1.419960 17 O 3.139872 5.518293 7.039052 3.621078 1.422540 18 H 1.085711 3.703494 5.565541 1.796671 2.477701 19 H 2.721516 4.962190 6.027950 3.749211 2.477725 16 17 18 19 16 O 0.000000 17 O 2.580530 0.000000 18 H 3.665832 2.716277 0.000000 19 H 3.665841 2.716304 2.177335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745508 0.6972320 0.6517045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1110207066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000257 0.000000 -0.000268 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318293826024E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.93D-06 Max=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.16D-08 Max=6.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024198 -0.000084154 0.000163726 2 6 0.000141704 -0.000160043 0.000195473 3 6 -0.000053632 -0.000358257 -0.000336903 4 6 -0.000053468 0.000358525 -0.000337125 5 6 0.000141758 0.000160146 0.000195697 6 6 0.000024248 0.000084061 0.000163876 7 1 0.000407558 -0.000216777 -0.000586856 8 1 0.000002429 0.000010704 0.000024720 9 1 0.000020861 -0.000013888 0.000035743 10 6 0.002753845 -0.002281998 -0.003672321 11 6 0.002754580 0.002282474 -0.003673752 12 1 0.000020872 0.000013898 0.000035788 13 1 0.000002430 -0.000010721 0.000024744 14 1 0.000407669 0.000216984 -0.000587007 15 16 -0.006242423 -0.000001547 0.006821847 16 8 0.000337271 0.000000358 0.001650863 17 8 -0.000711977 0.000000134 -0.000607979 18 1 0.000011110 0.000081776 0.000244754 19 1 0.000010965 -0.000081675 0.000244711 ------------------------------------------------------------------- Cartesian Forces: Max 0.006821847 RMS 0.001588184 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 = 0.000003103 at pt 14 Maximum DWI gradient std dev = 0.030329401 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48849 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895693 -0.726546 0.427637 2 6 0 1.848325 -1.415239 -0.075590 3 6 0 0.695176 -0.736718 -0.670340 4 6 0 0.695154 0.736661 -0.670382 5 6 0 1.848283 1.415253 -0.075675 6 6 0 2.895672 0.726622 0.427591 7 1 0 -0.509924 -2.497349 -0.845957 8 1 0 3.763945 -1.230694 0.850916 9 1 0 1.830067 -2.505291 -0.074907 10 6 0 -0.406668 -1.438131 -1.049764 11 6 0 -0.406716 1.438018 -1.049839 12 1 0 1.829992 2.505304 -0.075061 13 1 0 3.763911 1.230821 0.850834 14 1 0 -0.510006 2.497244 -0.846086 15 16 0 -1.792519 0.000013 0.377929 16 8 0 -1.375336 0.000055 1.733360 17 8 0 -3.088247 -0.000012 -0.205544 18 1 0 -1.151692 1.088867 -1.757674 19 1 0 -1.151671 -1.089033 -1.757595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350746 0.000000 3 C 2.459255 1.464197 0.000000 4 C 2.861642 2.512819 1.473380 0.000000 5 C 2.436739 2.830492 2.512820 1.464196 0.000000 6 C 1.453168 2.436739 2.861644 2.459254 1.350746 7 H 4.044257 2.706616 2.140777 3.455700 4.632810 8 H 1.089583 2.135900 3.460574 3.949976 3.395492 9 H 2.133552 1.090205 2.184117 3.486097 3.920586 10 C 3.687093 2.456529 1.360147 2.467319 3.765030 11 C 4.215944 3.765030 2.467319 1.360149 2.456529 12 H 3.439953 3.920587 3.486098 2.184116 1.090205 13 H 2.182701 3.395492 3.949978 3.460573 2.135900 14 H 4.859421 4.632809 3.455700 2.140778 2.706614 15 S 4.744438 3.932476 2.798261 2.798236 3.932442 16 O 4.524881 3.958200 3.256935 3.256914 3.958170 17 O 6.061049 5.137072 3.882404 3.882381 5.137039 18 H 4.944960 4.254416 2.815311 2.171886 3.454779 19 H 4.613869 3.454783 2.171886 2.815307 4.254412 6 7 8 9 10 6 C 0.000000 7 H 4.859424 0.000000 8 H 2.182701 4.769670 0.000000 9 H 3.439954 2.463765 2.494320 0.000000 10 C 4.215944 1.083578 4.587987 2.663111 0.000000 11 C 3.687093 3.941996 5.303707 4.637173 2.876149 12 H 2.133552 5.576382 4.307585 5.010595 4.637173 13 H 1.089583 5.919800 2.461515 4.307585 5.303707 14 H 4.044255 4.994593 5.919796 5.576380 3.941997 15 S 4.744425 3.062640 5.710748 4.427724 2.455025 16 O 4.524869 3.693081 5.357766 4.452100 3.279096 17 O 6.061036 3.646172 7.041535 5.521168 3.157809 18 H 4.613866 3.755534 6.028979 4.963926 2.727987 19 H 4.944960 1.796183 5.566657 3.705129 1.085322 11 12 13 14 15 11 C 0.000000 12 H 2.663110 0.000000 13 H 4.587987 2.494320 0.000000 14 H 1.083579 2.463765 4.769668 0.000000 15 S 2.454961 4.427672 5.710731 3.062551 0.000000 16 O 3.279048 4.452054 5.357751 3.693005 1.418180 17 O 3.157749 5.521116 7.041517 3.646082 1.421039 18 H 1.085323 3.705121 5.566652 1.796185 2.481343 19 H 2.727978 4.963920 6.028978 3.755525 2.481364 16 17 18 19 16 O 0.000000 17 O 2.587163 0.000000 18 H 3.663720 2.710169 0.000000 19 H 3.663728 2.710195 2.177900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593264 0.6951234 0.6502327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7990455367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238268806066E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027907 -0.000103858 0.000216294 2 6 0.000208417 -0.000147304 0.000220987 3 6 -0.000081023 -0.000411486 -0.000429075 4 6 -0.000080902 0.000411736 -0.000429290 5 6 0.000208530 0.000147397 0.000221197 6 6 0.000027931 0.000103780 0.000216453 7 1 0.000514429 -0.000252949 -0.000739091 8 1 0.000000800 0.000010503 0.000036412 9 1 0.000022971 -0.000012953 0.000043043 10 6 0.003400866 -0.002600576 -0.004498104 11 6 0.003401625 0.002601055 -0.004499406 12 1 0.000022985 0.000012963 0.000043082 13 1 0.000000799 -0.000010520 0.000036442 14 1 0.000514509 0.000252978 -0.000739230 15 16 -0.007665592 -0.000001193 0.008434790 16 8 0.000336499 0.000000310 0.002127385 17 8 -0.000876085 0.000000081 -0.000697909 18 1 0.000007675 0.000089783 0.000218005 19 1 0.000007657 -0.000089747 0.000218019 ------------------------------------------------------------------- Cartesian Forces: Max 0.008434790 RMS 0.001946108 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 = 0.000002227 at pt 67 Maximum DWI gradient std dev = 0.016396431 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73275 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895671 -0.727035 0.428268 2 6 0 1.849190 -1.415575 -0.074842 3 6 0 0.694543 -0.738221 -0.671796 4 6 0 0.694521 0.738165 -0.671838 5 6 0 1.849148 1.415589 -0.074927 6 6 0 2.895650 0.727111 0.428222 7 1 0 -0.491728 -2.507615 -0.871798 8 1 0 3.763977 -1.230425 0.852327 9 1 0 1.830806 -2.505689 -0.073436 10 6 0 -0.395827 -1.445528 -1.063177 11 6 0 -0.395873 1.445417 -1.063256 12 1 0 1.830733 2.505702 -0.073588 13 1 0 3.763944 1.230552 0.852247 14 1 0 -0.491807 2.507511 -0.871931 15 16 0 -1.801160 0.000011 0.387484 16 8 0 -1.374685 0.000056 1.738295 17 8 0 -3.090267 -0.000012 -0.207062 18 1 0 -1.154342 1.089877 -1.752731 19 1 0 -1.154321 -1.090042 -1.752651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349936 0.000000 3 C 2.460737 1.465733 0.000000 4 C 2.863931 2.515604 1.476386 0.000000 5 C 2.437058 2.831165 2.515604 1.465732 0.000000 6 C 1.454146 2.437059 2.863932 2.460736 1.349936 7 H 4.041671 2.703255 2.139624 3.461539 4.637481 8 H 1.089580 2.135494 3.462173 3.952212 3.395256 9 H 2.132897 1.090269 2.184736 3.488813 3.921321 10 C 3.684372 2.453122 1.357339 2.471947 3.768627 11 C 4.216450 3.768627 2.471948 1.357341 2.453121 12 H 3.440428 3.921321 3.488813 2.184735 1.090269 13 H 2.183072 3.395256 3.952214 3.462172 2.135494 14 H 4.860844 4.637480 3.461539 2.139625 2.703253 15 S 4.752944 3.942421 2.809909 2.809885 3.942389 16 O 4.525569 3.960410 3.261180 3.261160 3.960380 17 O 6.063304 5.139994 3.884034 3.884012 5.139962 18 H 4.945758 4.256032 2.815801 2.170329 3.455730 19 H 4.614175 3.455734 2.170328 2.815798 4.256028 6 7 8 9 10 6 C 0.000000 7 H 4.860846 0.000000 8 H 2.183072 4.766010 0.000000 9 H 3.440428 2.455922 2.494090 0.000000 10 C 4.216450 1.083444 4.584692 2.657334 0.000000 11 C 3.684372 3.958826 5.304144 4.642099 2.890946 12 H 2.132897 5.582500 4.307365 5.011391 4.642098 13 H 1.089580 5.920892 2.460976 4.307366 5.304144 14 H 4.041669 5.015125 5.920889 5.582499 3.958826 15 S 4.752931 3.096545 5.718461 4.436457 2.483739 16 O 4.525557 3.725669 5.357693 4.453796 3.300928 17 O 6.063291 3.671832 7.043926 5.523879 3.175289 18 H 4.614173 3.762585 6.029924 4.965806 2.734796 19 H 4.945758 1.795674 5.567340 3.706050 1.084923 11 12 13 14 15 11 C 0.000000 12 H 2.657333 0.000000 13 H 4.584691 2.494090 0.000000 14 H 1.083444 2.455920 4.766007 0.000000 15 S 2.483682 4.436408 5.718445 3.096463 0.000000 16 O 3.300884 4.453749 5.357678 3.725598 1.416535 17 O 3.175232 5.523826 7.043907 3.671746 1.419607 18 H 1.084924 3.706043 5.567336 1.795675 2.487307 19 H 2.734788 4.965801 6.029924 3.762576 2.487327 16 17 18 19 16 O 0.000000 17 O 2.593769 0.000000 18 H 3.663813 2.706429 0.000000 19 H 3.663821 2.706455 2.179919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443143 0.6929282 0.6487775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4843153516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000342 0.000000 -0.000386 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146479492633E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040152 -0.000096554 0.000263781 2 6 0.000241486 -0.000113979 0.000211429 3 6 -0.000048852 -0.000396832 -0.000487040 4 6 -0.000048735 0.000397058 -0.000487241 5 6 0.000241602 0.000114068 0.000211615 6 6 0.000040175 0.000096480 0.000263943 7 1 0.000577069 -0.000255156 -0.000831977 8 1 -0.000001721 0.000009258 0.000046593 9 1 0.000022654 -0.000010059 0.000046188 10 6 0.003696063 -0.002621145 -0.004947323 11 6 0.003696712 0.002621481 -0.004948515 12 1 0.000022669 0.000010070 0.000046224 13 1 -0.000001723 -0.000009275 0.000046626 14 1 0.000577137 0.000255176 -0.000832109 15 16 -0.008397627 -0.000000933 0.009316304 16 8 0.000257357 0.000000274 0.002440738 17 8 -0.000956282 0.000000047 -0.000692420 18 1 0.000020940 0.000096664 0.000166586 19 1 0.000020924 -0.000096641 0.000166601 ------------------------------------------------------------------- Cartesian Forces: Max 0.009316304 RMS 0.002128412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001578 at pt 45 Maximum DWI gradient std dev = 0.011102873 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97703 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895712 -0.727416 0.429000 2 6 0 1.850021 -1.415804 -0.074211 3 6 0 0.694214 -0.739458 -0.673270 4 6 0 0.694193 0.739402 -0.673312 5 6 0 1.849979 1.415818 -0.074296 6 6 0 2.895691 0.727491 0.428955 7 1 0 -0.473023 -2.517297 -0.898645 8 1 0 3.763911 -1.230204 0.853968 9 1 0 1.831489 -2.505965 -0.071975 10 6 0 -0.385236 -1.452342 -1.076799 11 6 0 -0.385280 1.452232 -1.076881 12 1 0 1.831415 2.505979 -0.072126 13 1 0 3.763878 1.230330 0.853889 14 1 0 -0.473099 2.517194 -0.898782 15 16 0 -1.809839 0.000011 0.397169 16 8 0 -1.374289 0.000057 1.743482 17 8 0 -3.092283 -0.000012 -0.208419 18 1 0 -1.155730 1.091326 -1.749460 19 1 0 -1.155709 -1.091491 -1.749379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349284 0.000000 3 C 2.462059 1.467039 0.000000 4 C 2.865891 2.517890 1.478859 0.000000 5 C 2.437276 2.831622 2.517891 1.467039 0.000000 6 C 1.454908 2.437277 2.865893 2.462058 1.349284 7 H 4.039144 2.699909 2.138680 3.466880 4.641690 8 H 1.089570 2.135168 3.463572 3.954125 3.395032 9 H 2.132319 1.090321 2.185291 3.491054 3.921828 10 C 3.682060 2.450079 1.355084 2.476229 3.771941 11 C 4.217043 3.771942 2.476229 1.355085 2.450079 12 H 3.440741 3.921828 3.491054 2.185291 1.090321 13 H 2.183349 3.395032 3.954126 3.463571 2.135168 14 H 4.862036 4.641689 3.466880 2.138680 2.699908 15 S 4.761551 3.952379 2.821867 2.821844 3.952348 16 O 4.526587 3.962934 3.265926 3.265906 3.962903 17 O 6.065600 5.142844 3.885927 3.885905 5.142812 18 H 4.946482 4.257545 2.816424 2.168907 3.456263 19 H 4.614314 3.456267 2.168906 2.816421 4.257542 6 7 8 9 10 6 C 0.000000 7 H 4.862038 0.000000 8 H 2.183349 4.762339 0.000000 9 H 3.440741 2.448323 2.493832 0.000000 10 C 4.217043 1.083317 4.581771 2.652105 0.000000 11 C 3.682059 3.974498 5.304661 4.646636 2.904574 12 H 2.132319 5.588101 4.307117 5.011944 4.646635 13 H 1.089570 5.921774 2.460534 4.307117 5.304661 14 H 4.039142 5.034492 5.921772 5.588100 3.974497 15 S 4.761539 3.130982 5.726149 4.445141 2.512251 16 O 4.526574 3.759014 5.357787 4.455675 3.322901 17 O 6.065587 3.697791 7.046236 5.526477 3.192405 18 H 4.614312 3.769899 6.030771 4.967689 2.741602 19 H 4.946482 1.795197 5.567704 3.706450 1.084531 11 12 13 14 15 11 C 0.000000 12 H 2.652103 0.000000 13 H 4.581771 2.493832 0.000000 14 H 1.083317 2.448321 4.762337 0.000000 15 S 2.512198 4.445093 5.726133 3.130906 0.000000 16 O 3.322860 4.455628 5.357771 3.758947 1.415013 17 O 3.192351 5.526425 7.046218 3.697709 1.418238 18 H 1.084532 3.706444 5.567700 1.795198 2.495364 19 H 2.741595 4.967684 6.030771 3.769891 2.495382 16 17 18 19 16 O 0.000000 17 O 2.600273 0.000000 18 H 3.665962 2.704822 0.000000 19 H 3.665969 2.704848 2.182817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295499 0.6906489 0.6473452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1685955175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.495864765355E-03 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.26D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053399 -0.000078894 0.000305816 2 6 0.000255209 -0.000074735 0.000185749 3 6 0.000016727 -0.000349927 -0.000532848 4 6 0.000016835 0.000350136 -0.000533036 5 6 0.000255317 0.000074814 0.000185911 6 6 0.000053413 0.000078825 0.000305976 7 1 0.000601869 -0.000234678 -0.000875536 8 1 -0.000004489 0.000007570 0.000055015 9 1 0.000021158 -0.000006568 0.000046241 10 6 0.003761770 -0.002451893 -0.005135090 11 6 0.003762324 0.002452119 -0.005136153 12 1 0.000021171 0.000006576 0.000046273 13 1 -0.000004491 -0.000007584 0.000055049 14 1 0.000601931 0.000234682 -0.000875665 15 16 -0.008638501 -0.000000744 0.009674368 16 8 0.000121299 0.000000253 0.002631426 17 8 -0.000979631 0.000000031 -0.000618463 18 1 0.000042353 0.000097613 0.000107476 19 1 0.000042337 -0.000097595 0.000107491 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674368 RMS 0.002189421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001112 at pt 45 Maximum DWI gradient std dev = 0.008589673 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22131 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895803 -0.727713 0.429843 2 6 0 1.850836 -1.415935 -0.073681 3 6 0 0.694183 -0.740470 -0.674827 4 6 0 0.694162 0.740414 -0.674870 5 6 0 1.850794 1.415950 -0.073765 6 6 0 2.895782 0.727788 0.429798 7 1 0 -0.454086 -2.526218 -0.926223 8 1 0 3.763750 -1.230029 0.855846 9 1 0 1.832121 -2.506134 -0.070545 10 6 0 -0.374849 -1.458509 -1.090639 11 6 0 -0.374891 1.458399 -1.090723 12 1 0 1.832048 2.506148 -0.070695 13 1 0 3.763716 1.230155 0.855768 14 1 0 -0.454161 2.526115 -0.926364 15 16 0 -1.818535 0.000010 0.406973 16 8 0 -1.374212 0.000057 1.748930 17 8 0 -3.094295 -0.000012 -0.209572 18 1 0 -1.155959 1.092944 -1.747809 19 1 0 -1.155938 -1.093110 -1.747727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348756 0.000000 3 C 2.463247 1.468154 0.000000 4 C 2.867579 2.519755 1.480884 0.000000 5 C 2.437407 2.831885 2.519755 1.468153 0.000000 6 C 1.455501 2.437407 2.867580 2.463247 1.348756 7 H 4.036742 2.696705 2.137900 3.471676 4.645411 8 H 1.089556 2.134906 3.464804 3.955769 3.394817 9 H 2.131804 1.090364 2.185779 3.492884 3.922130 10 C 3.680093 2.447383 1.353259 2.480103 3.774921 11 C 4.217659 3.774922 2.480104 1.353260 2.447383 12 H 3.440926 3.922130 3.492884 2.185779 1.090364 13 H 2.183560 3.394817 3.955770 3.464803 2.134906 14 H 4.863018 4.645410 3.471676 2.137901 2.696703 15 S 4.770229 3.962349 2.834141 2.834119 3.962319 16 O 4.527987 3.965839 3.271275 3.271255 3.965808 17 O 6.067922 5.145641 3.888098 3.888077 5.145610 18 H 4.947093 4.258872 2.817041 2.167584 3.456489 19 H 4.614318 3.456492 2.167584 2.817038 4.258869 6 7 8 9 10 6 C 0.000000 7 H 4.863020 0.000000 8 H 2.183560 4.758782 0.000000 9 H 3.440926 2.441174 2.493558 0.000000 10 C 4.217659 1.083196 4.579192 2.647419 0.000000 11 C 3.680093 3.988798 5.305199 4.650720 2.916909 12 H 2.131804 5.593125 4.306852 5.012283 4.650719 13 H 1.089556 5.922473 2.460185 4.306852 5.305199 14 H 4.036741 5.052332 5.922471 5.593124 3.988797 15 S 4.770217 3.165590 5.733793 4.453770 2.540541 16 O 4.527974 3.792775 5.358112 4.457808 3.345040 17 O 6.067909 3.723709 7.048464 5.528974 3.209187 18 H 4.614316 3.777031 6.031481 4.969427 2.748076 19 H 4.947093 1.794788 5.567825 3.706491 1.084151 11 12 13 14 15 11 C 0.000000 12 H 2.647417 0.000000 13 H 4.579192 2.493558 0.000000 14 H 1.083196 2.441172 4.758781 0.000000 15 S 2.540492 4.453724 5.733777 3.165519 0.000000 16 O 3.345002 4.457761 5.358095 3.792712 1.413602 17 O 3.209135 5.528923 7.048445 3.723630 1.416931 18 H 1.084152 3.706486 5.567822 1.794789 2.505314 19 H 2.748070 4.969423 6.031480 3.777025 2.505330 16 17 18 19 16 O 0.000000 17 O 2.606610 0.000000 18 H 3.670044 2.705157 0.000000 19 H 3.670051 2.705183 2.186054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150496 0.6882854 0.6459394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8529962539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.478629155452E-03 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063131 -0.000059873 0.000342432 2 6 0.000259117 -0.000038596 0.000154485 3 6 0.000099154 -0.000293330 -0.000579098 4 6 0.000099255 0.000293515 -0.000579272 5 6 0.000259214 0.000038665 0.000154627 6 6 0.000063138 0.000059813 0.000342583 7 1 0.000596287 -0.000200501 -0.000879576 8 1 -0.000007248 0.000005824 0.000061876 9 1 0.000019192 -0.000003310 0.000044224 10 6 0.003681546 -0.002169530 -0.005139305 11 6 0.003682023 0.002169672 -0.005140240 12 1 0.000019204 0.000003316 0.000044253 13 1 -0.000007251 -0.000005837 0.000061909 14 1 0.000596343 0.000200496 -0.000879693 15 16 -0.008533956 -0.000000592 0.009660814 16 8 -0.000053215 0.000000235 0.002730611 17 8 -0.000966088 0.000000022 -0.000498171 18 1 0.000065084 0.000090669 0.000048762 19 1 0.000065070 -0.000090657 0.000048778 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660814 RMS 0.002167702 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= -0.0001850759 Current lowest Hessian eigenvalue = 0.0000548226 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007309788 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46559 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895929 -0.727944 0.430810 2 6 0 1.851651 -1.415986 -0.073239 3 6 0 0.694463 -0.741294 -0.676537 4 6 0 0.694442 0.741239 -0.676581 5 6 0 1.851610 1.416000 -0.073323 6 6 0 2.895909 0.728019 0.430766 7 1 0 -0.435191 -2.534231 -0.954265 8 1 0 3.763489 -1.229898 0.857981 9 1 0 1.832713 -2.506213 -0.069157 10 6 0 -0.364636 -1.463976 -1.104703 11 6 0 -0.364677 1.463867 -1.104790 12 1 0 1.832640 2.506227 -0.069306 13 1 0 3.763455 1.230023 0.857904 14 1 0 -0.435265 2.534127 -0.954410 15 16 0 -1.827223 0.000009 0.416885 16 8 0 -1.374522 0.000058 1.754657 17 8 0 -3.096308 -0.000012 -0.210474 18 1 0 -1.155108 1.094483 -1.747733 19 1 0 -1.155088 -1.094648 -1.747651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348326 0.000000 3 C 2.464315 1.469102 0.000000 4 C 2.869034 2.521264 1.482533 0.000000 5 C 2.437468 2.831986 2.521265 1.469102 0.000000 6 C 1.455963 2.437469 2.869035 2.464315 1.348326 7 H 4.034534 2.693757 2.137259 3.475900 4.648639 8 H 1.089538 2.134695 3.465891 3.957184 3.394611 9 H 2.131346 1.090399 2.186198 3.494362 3.922261 10 C 3.678427 2.445025 1.351771 2.483527 3.777533 11 C 4.218253 3.777533 2.483528 1.351772 2.445024 12 H 3.441012 3.922261 3.494362 2.186198 1.090399 13 H 2.183723 3.394612 3.957185 3.465890 2.134695 14 H 4.863826 4.648639 3.475900 2.137259 2.693755 15 S 4.778941 3.972327 2.846753 2.846732 3.972297 16 O 4.529824 3.969203 3.277347 3.277328 3.969173 17 O 6.070258 5.148409 3.890585 3.890565 5.148378 18 H 4.947544 4.259928 2.817525 2.166330 3.456498 19 H 4.614207 3.456500 2.166329 2.817523 4.259925 6 7 8 9 10 6 C 0.000000 7 H 4.863827 0.000000 8 H 2.183723 4.755464 0.000000 9 H 3.441012 2.434664 2.493284 0.000000 10 C 4.218253 1.083076 4.576935 2.643284 0.000000 11 C 3.678427 4.001551 5.305713 4.654309 2.927843 12 H 2.131346 5.597538 4.306584 5.012440 4.654308 13 H 1.089538 5.923023 2.459921 4.306584 5.305713 14 H 4.034533 5.068358 5.923021 5.597537 4.001551 15 S 4.778929 3.200028 5.741367 4.462344 2.568588 16 O 4.529811 3.826645 5.358728 4.460273 3.367373 17 O 6.070245 3.749271 7.050605 5.531388 3.225658 18 H 4.614205 3.783574 6.032005 4.970885 2.753915 19 H 4.947544 1.794467 5.567765 3.706320 1.083790 11 12 13 14 15 11 C 0.000000 12 H 2.643283 0.000000 13 H 4.576934 2.493284 0.000000 14 H 1.083077 2.434662 4.755462 0.000000 15 S 2.568543 4.462298 5.741351 3.199961 0.000000 16 O 3.367337 4.460226 5.358712 3.826585 1.412293 17 O 3.225608 5.531337 7.050586 3.749194 1.415682 18 H 1.083791 3.706316 5.567763 1.794468 2.516979 19 H 2.753910 4.970882 6.032005 3.783568 2.516994 16 17 18 19 16 O 0.000000 17 O 2.612716 0.000000 18 H 3.675955 2.707276 0.000000 19 H 3.675962 2.707301 2.189131 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008176 0.6858362 0.6445618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5381742320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142813841995E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067285 -0.000043170 0.000374211 2 6 0.000258547 -0.000010443 0.000122183 3 6 0.000189865 -0.000238155 -0.000630905 4 6 0.000189959 0.000238315 -0.000631061 5 6 0.000258630 0.000010501 0.000122305 6 6 0.000067284 0.000043119 0.000374352 7 1 0.000567773 -0.000159907 -0.000853470 8 1 -0.000009948 0.000004267 0.000067539 9 1 0.000017164 -0.000000722 0.000040918 10 6 0.003509028 -0.001828894 -0.005014952 11 6 0.003509437 0.001828967 -0.005015759 12 1 0.000017174 0.000000727 0.000040944 13 1 -0.000009952 -0.000004278 0.000067571 14 1 0.000567824 0.000159894 -0.000853576 15 16 -0.008190982 -0.000000472 0.009386777 16 8 -0.000250398 0.000000221 0.002762796 17 8 -0.000930291 0.000000020 -0.000349451 18 1 0.000085807 0.000076619 -0.000005219 19 1 0.000085793 -0.000076610 -0.000005204 ------------------------------------------------------------------- Cartesian Forces: Max 0.009386777 RMS 0.002090687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006533493 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70987 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896076 -0.728125 0.431917 2 6 0 1.852484 -1.415976 -0.072880 3 6 0 0.695079 -0.741961 -0.678473 4 6 0 0.695058 0.741906 -0.678517 5 6 0 1.852443 1.415990 -0.072964 6 6 0 2.896055 0.728200 0.431873 7 1 0 -0.416605 -2.541227 -0.982510 8 1 0 3.763119 -1.229802 0.860405 9 1 0 1.833274 -2.506222 -0.067822 10 6 0 -0.354580 -1.468698 -1.118993 11 6 0 -0.354620 1.468589 -1.119082 12 1 0 1.833201 2.506236 -0.067970 13 1 0 3.763085 1.229927 0.860329 14 1 0 -0.416677 2.541124 -0.982658 15 16 0 -1.835876 0.000009 0.426890 16 8 0 -1.375290 0.000058 1.760682 17 8 0 -3.098328 -0.000012 -0.211080 18 1 0 -1.153238 1.095715 -1.749199 19 1 0 -1.153218 -1.095880 -1.749116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347977 0.000000 3 C 2.465267 1.469907 0.000000 4 C 2.870284 2.522476 1.483867 0.000000 5 C 2.437479 2.831966 2.522476 1.469906 0.000000 6 C 1.456325 2.437479 2.870285 2.465267 1.347977 7 H 4.032592 2.691168 2.136736 3.479536 4.651389 8 H 1.089516 2.134527 3.466843 3.958397 3.394418 9 H 2.130942 1.090427 2.186550 3.495542 3.922262 10 C 3.677027 2.443003 1.350551 2.486469 3.779756 11 C 4.218788 3.779757 2.486470 1.350552 2.443002 12 H 3.441029 3.922262 3.495543 2.186549 1.090427 13 H 2.183852 3.394418 3.958398 3.466843 2.134527 14 H 4.864498 4.651389 3.479536 2.136736 2.691166 15 S 4.787647 3.982308 2.859734 2.859714 3.982280 16 O 4.532156 3.973113 3.284280 3.284262 3.973082 17 O 6.072600 5.151174 3.893441 3.893420 5.151143 18 H 4.947787 4.260634 2.817762 2.165119 3.456365 19 H 4.613993 3.456367 2.165118 2.817759 4.260632 6 7 8 9 10 6 C 0.000000 7 H 4.864499 0.000000 8 H 2.183852 4.752501 0.000000 9 H 3.441029 2.428957 2.493021 0.000000 10 C 4.218788 1.082956 4.574990 2.639719 0.000000 11 C 3.677027 4.012620 5.306172 4.657375 2.937287 12 H 2.130942 5.601330 4.306326 5.012458 4.657375 13 H 1.089516 5.923468 2.459729 4.306326 5.306172 14 H 4.032591 5.082351 5.923467 5.601330 4.012619 15 S 4.787636 3.233979 5.748835 4.470860 2.596361 16 O 4.532143 3.860351 5.359692 4.463154 3.389929 17 O 6.072587 3.774191 7.052653 5.533742 3.241836 18 H 4.613991 3.789167 6.032299 4.971944 2.758846 19 H 4.947787 1.794244 5.567576 3.706069 1.083453 11 12 13 14 15 11 C 0.000000 12 H 2.639718 0.000000 13 H 4.574989 2.493021 0.000000 14 H 1.082956 2.428956 4.752499 0.000000 15 S 2.596319 4.470815 5.748820 3.233917 0.000000 16 O 3.389895 4.463106 5.359675 3.860294 1.411077 17 O 3.241788 5.533691 7.052634 3.774116 1.414493 18 H 1.083454 3.706065 5.567574 1.794244 2.530203 19 H 2.758841 4.971941 6.032298 3.789162 2.530217 16 17 18 19 16 O 0.000000 17 O 2.618530 0.000000 18 H 3.683617 2.711052 0.000000 19 H 3.683623 2.711077 2.191595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868507 0.6832997 0.6432132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2244552476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233286820543E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.61D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065140 -0.000029969 0.000401867 2 6 0.000256529 0.000007955 0.000090111 3 6 0.000283322 -0.000189249 -0.000688857 4 6 0.000283407 0.000189382 -0.000688997 5 6 0.000256600 -0.000007906 0.000090215 6 6 0.000065135 0.000029929 0.000401997 7 1 0.000523330 -0.000118428 -0.000805700 8 1 -0.000012668 0.000003031 0.000072402 9 1 0.000015338 0.000001042 0.000036835 10 6 0.003280142 -0.001469408 -0.004801399 11 6 0.003280496 0.001469429 -0.004802087 12 1 0.000015347 -0.000001037 0.000036858 13 1 -0.000012673 -0.000003040 0.000072431 14 1 0.000523376 0.000118410 -0.000805793 15 16 -0.007688829 -0.000000376 0.008934345 16 8 -0.000457039 0.000000209 0.002746769 17 8 -0.000882701 0.000000021 -0.000186553 18 1 0.000102879 0.000057394 -0.000052227 19 1 0.000102867 -0.000057389 -0.000052215 ------------------------------------------------------------------- Cartesian Forces: Max 0.008934345 RMS 0.001978150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006031603 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95414 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896224 -0.728267 0.433183 2 6 0 1.853351 -1.415926 -0.072605 3 6 0 0.696066 -0.742496 -0.680711 4 6 0 0.696046 0.742441 -0.680755 5 6 0 1.853311 1.415941 -0.072688 6 6 0 2.896204 0.728342 0.433139 7 1 0 -0.398575 -2.547135 -1.010706 8 1 0 3.762620 -1.229735 0.863164 9 1 0 1.833817 -2.506182 -0.066552 10 6 0 -0.344677 -1.472640 -1.133497 11 6 0 -0.344717 1.472531 -1.133588 12 1 0 1.833745 2.506197 -0.066700 13 1 0 3.762586 1.229859 0.863089 14 1 0 -0.398646 2.547031 -1.010858 15 16 0 -1.844460 0.000009 0.436968 16 8 0 -1.376593 0.000059 1.767029 17 8 0 -3.100366 -0.000012 -0.211342 18 1 0 -1.150400 1.096446 -1.752169 19 1 0 -1.150380 -1.096612 -1.752086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347694 0.000000 3 C 2.466102 1.470582 0.000000 4 C 2.871346 2.523441 1.484937 0.000000 5 C 2.437458 2.831867 2.523441 1.470581 0.000000 6 C 1.456609 2.437458 2.871346 2.466101 1.347694 7 H 4.030980 2.689022 2.136319 3.482582 4.653691 8 H 1.089493 2.134394 3.467666 3.959425 3.394242 9 H 2.130593 1.090448 2.186838 3.496473 3.922176 10 C 3.675870 2.441319 1.349545 2.488908 3.781583 11 C 4.219239 3.781583 2.488909 1.349546 2.441318 12 H 3.441003 3.922176 3.496473 2.186837 1.090448 13 H 2.183956 3.394242 3.959425 3.467665 2.134394 14 H 4.865080 4.653691 3.482582 2.136320 2.689021 15 S 4.796300 3.992286 2.873116 2.873096 3.992258 16 O 4.535038 3.977664 3.292223 3.292205 3.977633 17 O 6.074937 5.153967 3.896727 3.896707 5.153936 18 H 4.947778 4.260923 2.817652 2.163933 3.456155 19 H 4.613684 3.456156 2.163932 2.817650 4.260922 6 7 8 9 10 6 C 0.000000 7 H 4.865080 0.000000 8 H 2.183955 4.749998 0.000000 9 H 3.441003 2.424186 2.492784 0.000000 10 C 4.219239 1.082831 4.573352 2.636744 0.000000 11 C 3.675870 4.021904 5.306550 4.659907 2.945171 12 H 2.130593 5.604513 4.306087 5.012379 4.659906 13 H 1.089493 5.923855 2.459594 4.306088 5.306550 14 H 4.030979 5.094167 5.923855 5.604513 4.021904 15 S 4.796288 3.267153 5.756150 4.479313 2.623815 16 O 4.535025 3.893653 5.361052 4.466542 3.412733 17 O 6.074924 3.798222 7.054598 5.536065 3.257733 18 H 4.613683 3.793507 6.032317 4.972503 2.762634 19 H 4.947777 1.794121 5.567299 3.705852 1.083146 11 12 13 14 15 11 C 0.000000 12 H 2.636743 0.000000 13 H 4.573352 2.492784 0.000000 14 H 1.082831 2.424185 4.749997 0.000000 15 S 2.623776 4.479270 5.756134 3.267095 0.000000 16 O 3.412701 4.466493 5.361034 3.893599 1.409951 17 O 3.257687 5.536014 7.054580 3.798151 1.413366 18 H 1.083146 3.705849 5.567297 1.794122 2.544841 19 H 2.762630 4.972500 6.032316 3.793502 2.544854 16 17 18 19 16 O 0.000000 17 O 2.623994 0.000000 18 H 3.692964 2.716383 0.000000 19 H 3.692970 2.716408 2.193059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731410 0.6806749 0.6418932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9119423030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000438 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318094163254E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056746 -0.000020317 0.000426110 2 6 0.000254804 0.000017014 0.000057859 3 6 0.000374829 -0.000148207 -0.000750678 4 6 0.000374905 0.000148312 -0.000750803 5 6 0.000254863 -0.000016973 0.000057947 6 6 0.000056737 0.000020288 0.000426228 7 1 0.000469219 -0.000079977 -0.000743650 8 1 -0.000015501 0.000002155 0.000076765 9 1 0.000013889 0.000002002 0.000032188 10 6 0.003020108 -0.001119507 -0.004527890 11 6 0.003020415 0.001119489 -0.004528466 12 1 0.000013895 -0.000001997 0.000032207 13 1 -0.000015507 -0.000002161 0.000076792 14 1 0.000469261 0.000079956 -0.000743730 15 16 -0.007087222 -0.000000297 0.008365449 16 8 -0.000662225 0.000000197 0.002696607 17 8 -0.000830531 0.000000023 -0.000020736 18 1 0.000115663 0.000035448 -0.000091104 19 1 0.000115651 -0.000035447 -0.000091094 ------------------------------------------------------------------- Cartesian Forces: Max 0.008365449 RMS 0.001844618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005661430 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19841 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896354 -0.728380 0.434630 2 6 0 1.854271 -1.415859 -0.072425 3 6 0 0.697460 -0.742920 -0.683324 4 6 0 0.697440 0.742867 -0.683369 5 6 0 1.854231 1.415874 -0.072508 6 6 0 2.896334 0.728455 0.434587 7 1 0 -0.381324 -2.551924 -1.038609 8 1 0 3.761967 -1.229687 0.866314 9 1 0 1.834361 -2.506116 -0.065372 10 6 0 -0.334933 -1.475783 -1.148191 11 6 0 -0.334971 1.475674 -1.148284 12 1 0 1.834289 2.506131 -0.065519 13 1 0 3.761933 1.229811 0.866240 14 1 0 -0.381393 2.551819 -1.038764 15 16 0 -1.852936 0.000008 0.447091 16 8 0 -1.378506 0.000059 1.773724 17 8 0 -3.102434 -0.000012 -0.211214 18 1 0 -1.146643 1.096523 -1.756597 19 1 0 -1.146623 -1.096689 -1.756513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347468 0.000000 3 C 2.466813 1.471141 0.000000 4 C 2.872231 2.524204 1.485787 0.000000 5 C 2.437424 2.831732 2.524204 1.471140 0.000000 6 C 1.456835 2.437424 2.872232 2.466813 1.347468 7 H 4.029754 2.687385 2.136000 3.485049 4.655585 8 H 1.089470 2.134290 3.468360 3.960279 3.394088 9 H 2.130300 1.090462 2.187068 3.497199 3.922047 10 C 3.674936 2.439975 1.348712 2.490835 3.783016 11 C 4.219590 3.783017 2.490836 1.348713 2.439975 12 H 3.440958 3.922047 3.497199 2.187068 1.090462 13 H 2.184039 3.394088 3.960279 3.468360 2.134290 14 H 4.865617 4.655585 3.485050 2.136000 2.687385 15 S 4.804838 4.002245 2.886920 2.886901 4.002218 16 O 4.538528 3.982956 3.301325 3.301307 3.982925 17 O 6.077261 5.156822 3.900513 3.900493 5.156791 18 H 4.947481 4.260749 2.817123 2.162760 3.455920 19 H 4.613288 3.455921 2.162760 2.817121 4.260747 6 7 8 9 10 6 C 0.000000 7 H 4.865617 0.000000 8 H 2.184039 4.748042 0.000000 9 H 3.440958 2.420444 2.492584 0.000000 10 C 4.219589 1.082700 4.572022 2.634373 0.000000 11 C 3.674935 4.029357 5.306834 4.661904 2.951457 12 H 2.130300 5.607117 4.305878 5.012247 4.661903 13 H 1.089470 5.924234 2.459498 4.305879 5.306834 14 H 4.029754 5.103743 5.924233 5.607118 4.029356 15 S 4.804827 3.299288 5.763249 4.487699 2.650890 16 O 4.538514 3.926348 5.362847 4.470538 3.435803 17 O 6.077248 3.821162 7.056427 5.538391 3.273360 18 H 4.613287 3.796364 6.032028 4.972488 2.765102 19 H 4.947481 1.794095 5.566971 3.705767 1.082871 11 12 13 14 15 11 C 0.000000 12 H 2.634372 0.000000 13 H 4.572021 2.492584 0.000000 14 H 1.082700 2.420442 4.748041 0.000000 15 S 2.650854 4.487656 5.763233 3.299234 0.000000 16 O 3.435773 4.470489 5.362828 3.926296 1.408914 17 O 3.273316 5.538341 7.056408 3.821092 1.412306 18 H 1.082871 3.705765 5.566970 1.794095 2.560749 19 H 2.765099 4.972485 6.032028 3.796360 2.560761 16 17 18 19 16 O 0.000000 17 O 2.629050 0.000000 18 H 3.703938 2.723182 0.000000 19 H 3.703944 2.723206 2.193212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596776 0.6779628 0.6406011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6005959379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396634876540E-02 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.19D-07 Max=7.08D-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 0.000042637 -0.000013784 0.000447463 2 6 0.000254297 0.000018531 0.000024402 3 6 0.000459918 -0.000114946 -0.000812526 4 6 0.000459986 0.000115022 -0.000812634 5 6 0.000254344 -0.000018498 0.000024475 6 6 0.000042628 0.000013766 0.000447568 7 1 0.000410879 -0.000047028 -0.000673662 8 1 -0.000018531 0.000001616 0.000080804 9 1 0.000012955 0.000002308 0.000026992 10 6 0.002747375 -0.000799582 -0.004216729 11 6 0.002747641 0.000799535 -0.004217204 12 1 0.000012960 -0.000002304 0.000027008 13 1 -0.000018537 -0.000001621 0.000080827 14 1 0.000410916 0.000047006 -0.000673727 15 16 -0.006432126 -0.000000230 0.007727786 16 8 -0.000857099 0.000000184 0.002622599 17 8 -0.000778309 0.000000025 0.000139288 18 1 0.000124038 0.000013219 -0.000121371 19 1 0.000124028 -0.000013220 -0.000121360 ------------------------------------------------------------------- Cartesian Forces: Max 0.007727786 RMS 0.001700889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005332467 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44267 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896443 -0.728472 0.436284 2 6 0 1.855263 -1.415793 -0.072362 3 6 0 0.699295 -0.743253 -0.686382 4 6 0 0.699275 0.743200 -0.686427 5 6 0 1.855222 1.415808 -0.072444 6 6 0 2.896423 0.728547 0.436241 7 1 0 -0.365033 -2.555604 -1.065988 8 1 0 3.761124 -1.229650 0.869921 9 1 0 1.834930 -2.506043 -0.064322 10 6 0 -0.325359 -1.478131 -1.163032 11 6 0 -0.325396 1.478021 -1.163126 12 1 0 1.834859 2.506058 -0.064468 13 1 0 3.761090 1.229775 0.869848 14 1 0 -0.365100 2.555499 -1.066146 15 16 0 -1.861256 0.000008 0.457222 16 8 0 -1.381104 0.000060 1.780788 17 8 0 -3.104546 -0.000012 -0.210651 18 1 0 -1.142029 1.095844 -1.762410 19 1 0 -1.142009 -1.096010 -1.762326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347289 0.000000 3 C 2.467399 1.471595 0.000000 4 C 2.872950 2.524804 1.486453 0.000000 5 C 2.437392 2.831601 2.524804 1.471595 0.000000 6 C 1.457019 2.437393 2.872951 2.467398 1.347289 7 H 4.028952 2.686294 2.135769 3.486965 4.657121 8 H 1.089447 2.134210 3.468927 3.960969 3.393960 9 H 2.130065 1.090470 2.187248 3.497758 3.921912 10 C 3.674208 2.438967 1.348019 2.492255 3.784072 11 C 4.219831 3.784072 2.492256 1.348019 2.438966 12 H 3.440916 3.921912 3.497758 2.187248 1.090470 13 H 2.184107 3.393960 3.960969 3.468927 2.134210 14 H 4.866151 4.657121 3.486965 2.135769 2.686293 15 S 4.813193 4.012164 2.901153 2.901136 4.012138 16 O 4.542671 3.989093 3.311721 3.311703 3.989062 17 O 6.079560 5.159773 3.904860 3.904840 5.159743 18 H 4.946881 4.260086 2.816130 2.161596 3.455702 19 H 4.612815 3.455703 2.161595 2.816128 4.260085 6 7 8 9 10 6 C 0.000000 7 H 4.866151 0.000000 8 H 2.184107 4.746690 0.000000 9 H 3.440916 2.417774 2.492431 0.000000 10 C 4.219831 1.082562 4.570994 2.632607 0.000000 11 C 3.674208 4.034990 5.307016 4.663384 2.956152 12 H 2.130065 5.609188 4.305705 5.012102 4.663384 13 H 1.089447 5.924647 2.459425 4.305705 5.307016 14 H 4.028952 5.111104 5.924647 5.609189 4.034989 15 S 4.813182 3.330167 5.770055 4.496009 2.677517 16 O 4.542657 3.958276 5.365107 4.475249 3.459150 17 O 6.079547 3.842862 7.058121 5.540761 3.288730 18 H 4.612815 3.797604 6.031417 4.971859 2.766143 19 H 4.946881 1.794156 5.566624 3.705885 1.082630 11 12 13 14 15 11 C 0.000000 12 H 2.632606 0.000000 13 H 4.570993 2.492431 0.000000 14 H 1.082562 2.417772 4.746689 0.000000 15 S 2.677483 4.495967 5.770040 3.330115 0.000000 16 O 3.459121 4.475200 5.365087 3.958228 1.407967 17 O 3.288687 5.540711 7.058102 3.842795 1.411320 18 H 1.082630 3.705883 5.566623 1.794156 2.577772 19 H 2.766140 4.971857 6.031417 3.797601 2.577783 16 17 18 19 16 O 0.000000 17 O 2.633644 0.000000 18 H 3.716470 2.731360 0.000000 19 H 3.716475 2.731384 2.191854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464476 0.6751669 0.6393354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2902991404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468738985398E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023734 -0.000009718 0.000466205 2 6 0.000255314 0.000014981 -0.000011240 3 6 0.000534439 -0.000088695 -0.000869832 4 6 0.000534498 0.000088749 -0.000869926 5 6 0.000255351 -0.000014956 -0.000011180 6 6 0.000023722 0.000009710 0.000466295 7 1 0.000352783 -0.000020806 -0.000600876 8 1 -0.000021780 0.000001357 0.000084542 9 1 0.000012646 0.000002146 0.000021155 10 6 0.002475739 -0.000523408 -0.003885624 11 6 0.002475967 0.000523340 -0.003886008 12 1 0.000012649 -0.000002144 0.000021169 13 1 -0.000021786 -0.000001360 0.000084563 14 1 0.000352815 0.000020782 -0.000600931 15 16 -0.005759181 -0.000000184 0.007058783 16 8 -0.001034608 0.000000176 0.002532330 17 8 -0.000728807 0.000000032 0.000286759 18 1 0.000128258 -0.000007095 -0.000143095 19 1 0.000128248 0.000007093 -0.000143088 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058783 RMS 0.001555002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004996078 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68693 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896464 -0.728549 0.438169 2 6 0 1.856345 -1.415744 -0.072446 3 6 0 0.701591 -0.743511 -0.689939 4 6 0 0.701571 0.743457 -0.689985 5 6 0 1.856305 1.415760 -0.072529 6 6 0 2.896444 0.728623 0.438126 7 1 0 -0.349826 -2.558236 -1.092635 8 1 0 3.760052 -1.229618 0.874050 9 1 0 1.835559 -2.505980 -0.063461 10 6 0 -0.315969 -1.479717 -1.177962 11 6 0 -0.316006 1.479607 -1.178058 12 1 0 1.835488 2.505995 -0.063607 13 1 0 3.760017 1.229742 0.873978 14 1 0 -0.349892 2.558130 -1.092795 15 16 0 -1.869368 0.000008 0.467317 16 8 0 -1.384452 0.000060 1.788236 17 8 0 -3.106715 -0.000012 -0.209617 18 1 0 -1.136634 1.094373 -1.769503 19 1 0 -1.136615 -1.094540 -1.769419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.467858 1.471956 0.000000 4 C 2.873515 2.525274 1.486968 0.000000 5 C 2.437376 2.831504 2.525274 1.471955 0.000000 6 C 1.457172 2.437376 2.873515 2.467857 1.347150 7 H 4.028587 2.685752 2.135619 3.488372 4.658355 8 H 1.089425 2.134150 3.469373 3.961507 3.393860 9 H 2.129886 1.090471 2.187386 3.498185 3.921805 10 C 3.673671 2.438280 1.347440 2.493193 3.784778 11 C 4.219965 3.784778 2.493194 1.347440 2.438279 12 H 3.440890 3.921805 3.498185 2.187386 1.090471 13 H 2.184161 3.393860 3.961507 3.469373 2.134150 14 H 4.866717 4.658355 3.488372 2.135619 2.685751 15 S 4.821286 4.022019 2.915801 2.915784 4.021993 16 O 4.547504 3.996174 3.323526 3.323509 3.996142 17 O 6.081821 5.162856 3.909820 3.909801 5.162825 18 H 4.945983 4.258946 2.814667 2.160440 3.455532 19 H 4.612280 3.455532 2.160440 2.814665 4.258945 6 7 8 9 10 6 C 0.000000 7 H 4.866717 0.000000 8 H 2.184161 4.745964 0.000000 9 H 3.440890 2.416161 2.492328 0.000000 10 C 4.219965 1.082419 4.570257 2.631426 0.000000 11 C 3.673671 4.038888 5.307099 4.664382 2.959324 12 H 2.129886 5.610787 4.305572 5.011975 4.664381 13 H 1.089425 5.925129 2.459360 4.305572 5.307099 14 H 4.028587 5.116366 5.925129 5.610787 4.038888 15 S 4.821275 3.359624 5.776485 4.504241 2.703623 16 O 4.547490 3.989329 5.367845 4.480791 3.482775 17 O 6.081808 3.863246 7.059657 5.543222 3.303858 18 H 4.612279 3.797206 6.030493 4.970619 2.765746 19 H 4.945983 1.794291 5.566285 3.706248 1.082425 11 12 13 14 15 11 C 0.000000 12 H 2.631425 0.000000 13 H 4.570257 2.492328 0.000000 14 H 1.082419 2.416160 4.745963 0.000000 15 S 2.703591 4.504199 5.776470 3.359576 0.000000 16 O 3.482748 4.480741 5.367825 3.989282 1.407114 17 O 3.303817 5.543172 7.059637 3.863181 1.410413 18 H 1.082425 3.706247 5.566284 1.794291 2.595747 19 H 2.765744 4.970618 6.030493 3.797203 2.595756 16 17 18 19 16 O 0.000000 17 O 2.637727 0.000000 18 H 3.730475 2.740829 0.000000 19 H 3.730480 2.740852 2.188913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334348 0.6722941 0.6380940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9808691430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534541318427E-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=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001241 -0.000007437 0.000482243 2 6 0.000257693 0.000008941 -0.000049455 3 6 0.000594972 -0.000068319 -0.000918278 4 6 0.000595023 0.000068353 -0.000918356 5 6 0.000257721 -0.000008923 -0.000049408 6 6 0.000001227 0.000007436 0.000482320 7 1 0.000298337 -0.000001523 -0.000529312 8 1 -0.000025214 0.000001299 0.000087876 9 1 0.000013016 0.000001715 0.000014611 10 6 0.002215390 -0.000298805 -0.003548727 11 6 0.002215585 0.000298722 -0.003549033 12 1 0.000013018 -0.000001713 0.000014623 13 1 -0.000025219 -0.000001301 0.000087894 14 1 0.000298365 0.000001500 -0.000529357 15 16 -0.005096037 -0.000000149 0.006387873 16 8 -0.001189476 0.000000170 0.002431252 17 8 -0.000683301 0.000000037 0.000416722 18 1 0.000128834 -0.000023793 -0.000156747 19 1 0.000128824 0.000023789 -0.000156742 ------------------------------------------------------------------- Cartesian Forces: Max 0.006387873 RMS 0.001412798 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 = 0.004633050 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.93118 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896391 -0.728615 0.440310 2 6 0 1.857538 -1.415723 -0.072718 3 6 0 0.704355 -0.743706 -0.694037 4 6 0 0.704335 0.743653 -0.694083 5 6 0 1.857498 1.415738 -0.072800 6 6 0 2.896370 0.728689 0.440268 7 1 0 -0.335759 -2.559921 -1.118372 8 1 0 3.758708 -1.229585 0.878763 9 1 0 1.836290 -2.505937 -0.062873 10 6 0 -0.306776 -1.480609 -1.192911 11 6 0 -0.306812 1.480499 -1.193008 12 1 0 1.836219 2.505952 -0.063018 13 1 0 3.758674 1.229709 0.878692 14 1 0 -0.335824 2.559814 -1.118534 15 16 0 -1.877218 0.000007 0.477329 16 8 0 -1.388605 0.000061 1.796076 17 8 0 -3.108952 -0.000011 -0.208081 18 1 0 -1.130555 1.092151 -1.777735 19 1 0 -1.130536 -1.092318 -1.777651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347045 0.000000 3 C 2.468196 1.472235 0.000000 4 C 2.873939 2.525643 1.487359 0.000000 5 C 2.437382 2.831461 2.525643 1.472234 0.000000 6 C 1.457304 2.437382 2.873939 2.468196 1.347045 7 H 4.028643 2.685727 2.135540 3.489329 4.659341 8 H 1.089405 2.134107 3.469705 3.961907 3.393790 9 H 2.129761 1.090465 2.187488 3.498511 3.921745 10 C 3.673307 2.437888 1.346954 2.493695 3.785176 11 C 4.220002 3.785176 2.493696 1.346954 2.437887 12 H 3.440890 3.921745 3.498511 2.187487 1.090465 13 H 2.184203 3.393790 3.961907 3.469705 2.134107 14 H 4.867337 4.659342 3.489329 2.135540 2.685727 15 S 4.829038 4.031780 2.930824 2.930807 4.031754 16 O 4.553049 4.004282 3.336814 3.336798 4.004251 17 O 6.084030 5.166100 3.915424 3.915405 5.166070 18 H 4.944816 4.257372 2.812769 2.159300 3.455426 19 H 4.611700 3.455427 2.159300 2.812768 4.257371 6 7 8 9 10 6 C 0.000000 7 H 4.867337 0.000000 8 H 2.184203 4.745841 0.000000 9 H 3.440890 2.415531 2.492277 0.000000 10 C 4.220002 1.082271 4.569793 2.630782 0.000000 11 C 3.673306 4.041212 5.307093 4.664950 2.961107 12 H 2.129761 5.611981 4.305480 5.011889 4.664949 13 H 1.089405 5.925701 2.459294 4.305480 5.307093 14 H 4.028642 5.119735 5.925701 5.611981 4.041212 15 S 4.829026 3.387564 5.782449 4.512396 2.729142 16 O 4.553035 4.019453 5.371064 4.487278 3.506676 17 O 6.084017 3.882315 7.061009 5.545824 3.318772 18 H 4.611699 3.795272 6.029290 4.968818 2.764005 19 H 4.944816 1.794486 5.565976 3.706864 1.082253 11 12 13 14 15 11 C 0.000000 12 H 2.630782 0.000000 13 H 4.569793 2.492277 0.000000 14 H 1.082271 2.415530 4.745840 0.000000 15 S 2.729112 4.512355 5.782434 3.387519 0.000000 16 O 3.506650 4.487228 5.371043 4.019408 1.406356 17 O 3.318732 5.545774 7.060990 3.882251 1.409594 18 H 1.082254 3.706863 5.565975 1.794486 2.614497 19 H 2.764003 4.968817 6.029290 3.795270 2.614506 16 17 18 19 16 O 0.000000 17 O 2.641258 0.000000 18 H 3.745848 2.751488 0.000000 19 H 3.745853 2.751511 2.184468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206198 0.6693545 0.6368738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6720713786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594376731544E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 -0.000023463 -0.000006368 0.000495091 2 6 0.000260999 0.000002623 -0.000089685 3 6 0.000639292 -0.000052698 -0.000954472 4 6 0.000639335 0.000052712 -0.000954537 5 6 0.000261018 -0.000002612 -0.000089648 6 6 -0.000023477 0.000006374 0.000495156 7 1 0.000249809 0.000011373 -0.000461823 8 1 -0.000028740 0.000001369 0.000090606 9 1 0.000014045 0.000001182 0.000007411 10 6 0.001973486 -0.000128034 -0.003217244 11 6 0.001973651 0.000127944 -0.003217484 12 1 0.000014046 -0.000001181 0.000007420 13 1 -0.000028745 -0.000001369 0.000090621 14 1 0.000249833 -0.000011394 -0.000461859 15 16 -0.004463661 -0.000000122 0.005737839 16 8 -0.001318185 0.000000163 0.002323252 17 8 -0.000641981 0.000000043 0.000525866 18 1 0.000126372 -0.000035849 -0.000163256 19 1 0.000126364 0.000035844 -0.000163252 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737839 RMS 0.001278318 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 = 0.004246343 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17542 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896196 -0.728673 0.442726 2 6 0 1.858857 -1.415732 -0.073221 3 6 0 0.707573 -0.743853 -0.698692 4 6 0 0.707554 0.743800 -0.698738 5 6 0 1.858817 1.415748 -0.073303 6 6 0 2.896175 0.728747 0.442684 7 1 0 -0.322813 -2.560799 -1.143063 8 1 0 3.757053 -1.229548 0.884104 9 1 0 1.837171 -2.505921 -0.062652 10 6 0 -0.297784 -1.480906 -1.207802 11 6 0 -0.297820 1.480795 -1.207901 12 1 0 1.837100 2.505936 -0.062797 13 1 0 3.757018 1.229673 0.884034 14 1 0 -0.322877 2.560692 -1.143227 15 16 0 -1.884758 0.000007 0.487208 16 8 0 -1.393599 0.000061 1.804308 17 8 0 -3.111268 -0.000011 -0.206031 18 1 0 -1.123901 1.089286 -1.786935 19 1 0 -1.123882 -1.089453 -1.786851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468428 1.472444 0.000000 4 C 2.874242 2.525936 1.487653 0.000000 5 C 2.437413 2.831480 2.525936 1.472444 0.000000 6 C 1.457420 2.437413 2.874243 2.468427 1.346968 7 H 4.029073 2.686155 2.135522 3.489907 4.660131 8 H 1.089388 2.134077 3.469939 3.962189 3.393747 9 H 2.129683 1.090455 2.187561 3.498760 3.921743 10 C 3.673092 2.437750 1.346545 2.493825 3.785316 11 C 4.219958 3.785317 2.493826 1.346545 2.437750 12 H 3.440920 3.921743 3.498761 2.187561 1.090455 13 H 2.184236 3.393747 3.962189 3.469938 2.134077 14 H 4.868018 4.660132 3.489908 2.135522 2.686154 15 S 4.836370 4.041418 2.946162 2.946147 4.041393 16 O 4.559308 4.013485 3.351618 3.351601 4.013453 17 O 6.086169 5.169531 3.921679 3.921660 5.169501 18 H 4.943434 4.255441 2.810510 2.158184 3.455390 19 H 4.611096 3.455390 2.158184 2.810509 4.255440 6 7 8 9 10 6 C 0.000000 7 H 4.868018 0.000000 8 H 2.184236 4.746256 0.000000 9 H 3.440920 2.415747 2.492272 0.000000 10 C 4.219958 1.082122 4.569569 2.630601 0.000000 11 C 3.673092 4.042191 5.307018 4.665156 2.961701 12 H 2.129683 5.612843 4.305425 5.011857 4.665156 13 H 1.089388 5.926367 2.459221 4.305425 5.307018 14 H 4.029073 5.121491 5.926367 5.612844 4.042191 15 S 4.836359 3.413970 5.787864 4.520485 2.754025 16 O 4.559294 4.048652 5.374749 4.494815 3.530847 17 O 6.086156 3.900147 7.062152 5.548621 3.333509 18 H 4.611095 3.792022 6.027865 4.966549 2.761113 19 H 4.943434 1.794724 5.565713 3.707706 1.082114 11 12 13 14 15 11 C 0.000000 12 H 2.630600 0.000000 13 H 4.569569 2.492272 0.000000 14 H 1.082122 2.415746 4.746256 0.000000 15 S 2.753997 4.520444 5.787849 3.413927 0.000000 16 O 3.530822 4.494764 5.374728 4.048609 1.405698 17 O 3.333470 5.548571 7.062133 3.900085 1.408867 18 H 1.082114 3.707705 5.565712 1.794724 2.633849 19 H 2.761111 4.966548 6.027865 3.792020 2.633857 16 17 18 19 16 O 0.000000 17 O 2.644211 0.000000 18 H 3.762469 2.763233 0.000000 19 H 3.762474 2.763254 2.178738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079799 0.6663608 0.6356708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3636288181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648695347286E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048906 -0.000006088 0.000503934 2 6 0.000264589 -0.000002423 -0.000130440 3 6 0.000666699 -0.000040820 -0.000976414 4 6 0.000666733 0.000040818 -0.000976467 5 6 0.000264603 0.000002429 -0.000130411 6 6 -0.000048919 0.000006099 0.000503986 7 1 0.000208363 0.000018899 -0.000400194 8 1 -0.000032222 0.000001506 0.000092498 9 1 0.000015619 0.000000677 -0.000000212 10 6 0.001754327 -0.000008357 -0.002899744 11 6 0.001754464 0.000008263 -0.002899928 12 1 0.000015619 -0.000000677 -0.000000205 13 1 -0.000032227 -0.000001505 0.000092510 14 1 0.000208383 -0.000018919 -0.000400221 15 16 -0.003877120 -0.000000103 0.005125600 16 8 -0.001418942 0.000000158 0.002211050 17 8 -0.000604272 0.000000049 0.000612394 18 1 0.000121608 -0.000042979 -0.000163869 19 1 0.000121601 0.000042974 -0.000163866 ------------------------------------------------------------------- Cartesian Forces: Max 0.005125600 RMS 0.001154099 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 = 0.003855650 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41967 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895856 -0.728725 0.445427 2 6 0 1.860317 -1.415771 -0.073997 3 6 0 0.711216 -0.743962 -0.703902 4 6 0 0.711197 0.743908 -0.703949 5 6 0 1.860277 1.415786 -0.074079 6 6 0 2.895835 0.728800 0.445385 7 1 0 -0.310905 -2.561034 -1.166616 8 1 0 3.755053 -1.229508 0.890099 9 1 0 1.838253 -2.505933 -0.062896 10 6 0 -0.288992 -1.480729 -1.222562 11 6 0 -0.289026 1.480618 -1.222661 12 1 0 1.838182 2.505948 -0.063041 13 1 0 3.755017 1.229632 0.890029 14 1 0 -0.310968 2.560925 -1.166782 15 16 0 -1.891949 0.000007 0.496915 16 8 0 -1.399449 0.000062 1.812919 17 8 0 -3.113666 -0.000011 -0.203469 18 1 0 -1.116788 1.085943 -1.796918 19 1 0 -1.116770 -1.086110 -1.796833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.468571 1.472597 0.000000 4 C 2.874448 2.526169 1.487870 0.000000 5 C 2.437466 2.831557 2.526169 1.472597 0.000000 6 C 1.457525 2.437466 2.874448 2.468571 1.346913 7 H 4.029808 2.686940 2.135552 3.490185 4.660769 8 H 1.089374 2.134057 3.470092 3.962375 3.393729 9 H 2.129644 1.090442 2.187611 3.498953 3.921797 10 C 3.673003 2.437817 1.346198 2.493662 3.785257 11 C 4.219857 3.785258 2.493662 1.346198 2.437816 12 H 3.440977 3.921797 3.498953 2.187611 1.090442 13 H 2.184260 3.393729 3.962376 3.470092 2.134057 14 H 4.868751 4.660769 3.490186 2.135553 2.686940 15 S 4.843219 4.050909 2.961742 2.961727 4.050884 16 O 4.566269 4.023817 3.367917 3.367901 4.023785 17 O 6.088222 5.173166 3.928564 3.928546 5.173135 18 H 4.941906 4.253255 2.807994 2.157103 3.455414 19 H 4.610490 3.455414 2.157103 2.807993 4.253255 6 7 8 9 10 6 C 0.000000 7 H 4.868751 0.000000 8 H 2.184260 4.747110 0.000000 9 H 3.440977 2.416633 2.492305 0.000000 10 C 4.219857 1.081974 4.569546 2.630787 0.000000 11 C 3.673003 4.042099 5.306893 4.665079 2.961347 12 H 2.129644 5.613444 4.305404 5.011881 4.665078 13 H 1.089374 5.927112 2.459140 4.305404 5.306893 14 H 4.029808 5.121959 5.927113 5.613445 4.042099 15 S 4.843208 3.438890 5.792661 4.528524 2.778246 16 O 4.566254 4.076980 5.378878 4.503488 3.555278 17 O 6.088208 3.916881 7.063062 5.551658 3.348113 18 H 4.610490 3.787765 6.026292 4.963936 2.757342 19 H 4.941906 1.794990 5.565503 3.708718 1.082002 11 12 13 14 15 11 C 0.000000 12 H 2.630786 0.000000 13 H 4.569545 2.492305 0.000000 14 H 1.081974 2.416632 4.747109 0.000000 15 S 2.778221 4.528484 5.792646 3.438850 0.000000 16 O 3.555254 4.503437 5.378856 4.076939 1.405141 17 O 3.348075 5.551608 7.063043 3.916821 1.408237 18 H 1.082002 3.708718 5.565502 1.794990 2.653639 19 H 2.757340 4.963936 6.026293 3.787763 2.653646 16 17 18 19 16 O 0.000000 17 O 2.646575 0.000000 18 H 3.780206 2.775950 0.000000 19 H 3.780210 2.775971 2.172053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954915 0.6633269 0.6344806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0552583656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.697998440211E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073611 -0.000006312 0.000507810 2 6 0.000267740 -0.000005416 -0.000169518 3 6 0.000678059 -0.000031813 -0.000983575 4 6 0.000678088 0.000031799 -0.000983617 5 6 0.000267747 0.000005416 -0.000169498 6 6 -0.000073622 0.000006326 0.000507853 7 1 0.000174183 0.000022269 -0.000345303 8 1 -0.000035495 0.000001667 0.000093335 9 1 0.000017542 0.000000281 -0.000007856 10 6 0.001559730 0.000066898 -0.002602396 11 6 0.001559843 -0.000066993 -0.002602536 12 1 0.000017542 -0.000000281 -0.000007850 13 1 -0.000035499 -0.000001666 0.000093344 14 1 0.000174199 -0.000022287 -0.000345324 15 16 -0.003346233 -0.000000090 0.004562705 16 8 -0.001491517 0.000000153 0.002096620 17 8 -0.000569182 0.000000054 0.000675850 18 1 0.000115246 -0.000045592 -0.000160023 19 1 0.000115240 0.000045586 -0.000160021 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562705 RMS 0.001041457 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 = 0.003484530 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66393 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895354 -0.728772 0.448411 2 6 0 1.861923 -1.415833 -0.075077 3 6 0 0.715239 -0.744042 -0.709643 4 6 0 0.715220 0.743988 -0.709689 5 6 0 1.861883 1.415848 -0.075159 6 6 0 2.895333 0.728847 0.448370 7 1 0 -0.299904 -2.560794 -1.188984 8 1 0 3.752686 -1.229464 0.896741 9 1 0 1.839578 -2.505970 -0.063688 10 6 0 -0.280388 -1.480212 -1.237123 11 6 0 -0.280422 1.480100 -1.237223 12 1 0 1.839507 2.505985 -0.063832 13 1 0 3.752650 1.229589 0.896672 14 1 0 -0.299966 2.560685 -1.189151 15 16 0 -1.898763 0.000007 0.506418 16 8 0 -1.406147 0.000062 1.821890 17 8 0 -3.116145 -0.000011 -0.200413 18 1 0 -1.109330 1.082316 -1.807498 19 1 0 -1.109312 -1.082484 -1.807414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346875 0.000000 3 C 2.468648 1.472705 0.000000 4 C 2.874579 2.526358 1.488030 0.000000 5 C 2.437536 2.831681 2.526358 1.472705 0.000000 6 C 1.457619 2.437536 2.874579 2.468648 1.346875 7 H 4.030761 2.687977 2.135620 3.490241 4.661288 8 H 1.089362 2.134045 3.470185 3.962490 3.393730 9 H 2.129633 1.090426 2.187644 3.499103 3.921898 10 C 3.673013 2.438031 1.345904 2.493289 3.785056 11 C 4.219720 3.785057 2.493289 1.345904 2.438031 12 H 3.441055 3.921898 3.499104 2.187644 1.090426 13 H 2.184279 3.393730 3.962490 3.470185 2.134045 14 H 4.869518 4.661289 3.490242 2.135620 2.687977 15 S 4.849541 4.060234 2.977486 2.977471 4.060209 16 O 4.573899 4.035285 3.385650 3.385634 4.035253 17 O 6.090171 5.177009 3.936039 3.936020 5.176979 18 H 4.940310 4.250926 2.805338 2.156069 3.455481 19 H 4.609904 3.455482 2.156069 2.805337 4.250926 6 7 8 9 10 6 C 0.000000 7 H 4.869518 0.000000 8 H 2.184279 4.748281 0.000000 9 H 3.441055 2.417991 2.492363 0.000000 10 C 4.219720 1.081830 4.569676 2.631233 0.000000 11 C 3.673013 4.041229 5.306741 4.664798 2.960312 12 H 2.129633 5.613849 4.305408 5.011955 4.664798 13 H 1.089362 5.927913 2.459053 4.305408 5.306741 14 H 4.030761 5.121479 5.927913 5.613849 4.041229 15 S 4.849530 3.462433 5.796795 4.536534 2.801807 16 O 4.573884 4.104525 5.383419 4.513351 3.579959 17 O 6.090158 3.932696 7.063720 5.554972 3.362630 18 H 4.609903 3.782853 6.024652 4.961122 2.753002 19 H 4.940310 1.795271 5.565347 3.709831 1.081912 11 12 13 14 15 11 C 0.000000 12 H 2.631233 0.000000 13 H 4.569676 2.492363 0.000000 14 H 1.081830 2.417991 4.748280 0.000000 15 S 2.801783 4.536494 5.796779 3.462395 0.000000 16 O 3.579936 4.513299 5.383396 4.104484 1.404684 17 O 3.362592 5.554922 7.063700 3.932637 1.407703 18 H 1.081912 3.709831 5.565346 1.795271 2.673725 19 H 2.753001 4.961121 6.024653 3.782852 2.673731 16 17 18 19 16 O 0.000000 17 O 2.648358 0.000000 18 H 3.798925 2.789527 0.000000 19 H 3.798929 2.789548 2.164799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831327 0.6602673 0.6332982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7467275103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742794010370E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096209 -0.000006868 0.000505848 2 6 0.000269743 -0.000006248 -0.000204473 3 6 0.000675482 -0.000024964 -0.000976688 4 6 0.000675503 0.000024940 -0.000976720 5 6 0.000269746 0.000006242 -0.000204457 6 6 -0.000096219 0.000006884 0.000505878 7 1 0.000146731 0.000022693 -0.000297352 8 1 -0.000038387 0.000001830 0.000092967 9 1 0.000019569 0.000000040 -0.000015030 10 6 0.001389503 0.000106839 -0.002329222 11 6 0.001389592 -0.000106932 -0.002329324 12 1 0.000019568 -0.000000040 -0.000015026 13 1 -0.000038390 -0.000001827 0.000092974 14 1 0.000146743 -0.000022709 -0.000297367 15 16 -0.002876252 -0.000000082 0.004055928 16 8 -0.001537003 0.000000149 0.001981472 17 8 -0.000535583 0.000000059 0.000716904 18 1 0.000107934 -0.000044587 -0.000153157 19 1 0.000107928 0.000044581 -0.000153155 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055928 RMS 0.000940756 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 = 0.003158025 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.90819 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.894680 -0.728815 0.451664 2 6 0 1.863678 -1.415910 -0.076480 3 6 0 0.719591 -0.744100 -0.715871 4 6 0 0.719572 0.744047 -0.715917 5 6 0 1.863638 1.415925 -0.076562 6 6 0 2.894659 0.728890 0.451622 7 1 0 -0.289656 -2.560240 -1.210162 8 1 0 3.749946 -1.229419 0.903997 9 1 0 1.841177 -2.506027 -0.065078 10 6 0 -0.271957 -1.479480 -1.251434 11 6 0 -0.271990 1.479367 -1.251534 12 1 0 1.841106 2.506042 -0.065222 13 1 0 3.749910 1.229544 0.903928 14 1 0 -0.289717 2.560129 -1.210330 15 16 0 -1.905193 0.000007 0.515698 16 8 0 -1.413664 0.000063 1.831190 17 8 0 -3.118697 -0.000011 -0.196904 18 1 0 -1.101628 1.078598 -1.818513 19 1 0 -1.101611 -1.078767 -1.818428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.468680 1.472780 0.000000 4 C 2.874658 2.526513 1.488147 0.000000 5 C 2.437617 2.831834 2.526513 1.472780 0.000000 6 C 1.457705 2.437617 2.874658 2.468680 1.346848 7 H 4.031845 2.689158 2.135712 3.490147 4.661717 8 H 1.089353 2.134038 3.470238 3.962556 3.393744 9 H 2.129642 1.090409 2.187663 3.499224 3.922033 10 C 3.673095 2.438338 1.345652 2.492785 3.784767 11 C 4.219568 3.784767 2.492785 1.345652 2.438338 12 H 3.441147 3.922033 3.499224 2.187663 1.090409 13 H 2.184292 3.393744 3.962556 3.470238 2.134038 14 H 4.870294 4.661717 3.490147 2.135712 2.689158 15 S 4.855313 4.069384 2.993318 2.993304 4.069360 16 O 4.582160 4.047858 3.404714 3.404698 4.047825 17 O 6.092003 5.181055 3.944041 3.944022 5.181025 18 H 4.938716 4.248563 2.802657 2.155090 3.455573 19 H 4.609352 3.455573 2.155090 2.802657 4.248563 6 7 8 9 10 6 C 0.000000 7 H 4.870294 0.000000 8 H 2.184292 4.749645 0.000000 9 H 3.441147 2.419629 2.492435 0.000000 10 C 4.219568 1.081692 4.569914 2.631839 0.000000 11 C 3.673095 4.039857 5.306582 4.664388 2.958847 12 H 2.129642 5.614111 4.305430 5.012069 4.664388 13 H 1.089353 5.928738 2.458964 4.305430 5.306582 14 H 4.031845 5.120369 5.928738 5.614112 4.039857 15 S 4.855303 3.484741 5.800247 4.544535 2.824729 16 O 4.582144 4.131388 5.388337 4.524413 3.604873 17 O 6.091990 3.947777 7.064113 5.558583 3.377098 18 H 4.609351 3.777635 6.023020 4.958242 2.748398 19 H 4.938717 1.795556 5.565240 3.710971 1.081841 11 12 13 14 15 11 C 0.000000 12 H 2.631838 0.000000 13 H 4.569914 2.492435 0.000000 14 H 1.081692 2.419629 4.749645 0.000000 15 S 2.824707 4.544496 5.800231 3.484704 0.000000 16 O 3.604851 4.524360 5.388315 4.131349 1.404322 17 O 3.377061 5.558533 7.064093 3.947718 1.407264 18 H 1.081841 3.710971 5.565239 1.795556 2.693996 19 H 2.748397 4.958242 6.023020 3.777634 2.694001 16 17 18 19 16 O 0.000000 17 O 2.649586 0.000000 18 H 3.818499 2.803851 0.000000 19 H 3.818503 2.803871 2.157364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708873 0.6571951 0.6321189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4379119641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783568483149E-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= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115551 -0.000007644 0.000497499 2 6 0.000269998 -0.000005282 -0.000233139 3 6 0.000661757 -0.000019730 -0.000957374 4 6 0.000661774 0.000019699 -0.000957399 5 6 0.000269998 0.000005273 -0.000233129 6 6 -0.000115560 0.000007662 0.000497522 7 1 0.000125037 0.000021239 -0.000256091 8 1 -0.000040739 0.000001980 0.000091336 9 1 0.000021452 -0.000000034 -0.000021263 10 6 0.001242066 0.000121320 -0.002082366 11 6 0.001242135 -0.000121410 -0.002082439 12 1 0.000021451 0.000000033 -0.000021260 13 1 -0.000040742 -0.000001977 0.000091341 14 1 0.000125046 -0.000021253 -0.000256102 15 16 -0.002468619 -0.000000077 0.003607960 16 8 -0.001557526 0.000000145 0.001866875 17 8 -0.000502450 0.000000063 0.000737114 18 1 0.000100238 -0.000041111 -0.000144544 19 1 0.000100234 0.000041105 -0.000144544 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607960 RMS 0.000851654 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 = 0.002902272 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.15245 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893835 -0.728853 0.455154 2 6 0 1.865575 -1.415994 -0.078204 3 6 0 0.724218 -0.744144 -0.722531 4 6 0 0.724199 0.744089 -0.722578 5 6 0 1.865535 1.416009 -0.078286 6 6 0 2.893814 0.728928 0.455113 7 1 0 -0.280008 -2.559506 -1.230183 8 1 0 3.746844 -1.229376 0.911800 9 1 0 1.843062 -2.506098 -0.067080 10 6 0 -0.263679 -1.478641 -1.265458 11 6 0 -0.263712 1.478528 -1.265559 12 1 0 1.842991 2.506113 -0.067224 13 1 0 3.746808 1.229501 0.911732 14 1 0 -0.280069 2.559394 -1.230352 15 16 0 -1.911248 0.000006 0.524753 16 8 0 -1.421948 0.000064 1.840787 17 8 0 -3.121308 -0.000010 -0.192995 18 1 0 -1.093763 1.074954 -1.829825 19 1 0 -1.093746 -1.075124 -1.829740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.468687 1.472832 0.000000 4 C 2.874705 2.526641 1.488233 0.000000 5 C 2.437702 2.832002 2.526641 1.472832 0.000000 6 C 1.457781 2.437702 2.874706 2.468687 1.346830 7 H 4.032981 2.690391 2.135819 3.489962 4.662075 8 H 1.089345 2.134036 3.470268 3.962592 3.393767 9 H 2.129660 1.090393 2.187672 3.499321 3.922187 10 C 3.673225 2.438692 1.345435 2.492218 3.784432 11 C 4.219417 3.784432 2.492218 1.345435 2.438692 12 H 3.441243 3.922187 3.499321 2.187672 1.090393 13 H 2.184302 3.393767 3.962592 3.470267 2.134036 14 H 4.871054 4.662075 3.489962 2.135819 2.690391 15 S 4.860545 4.078358 3.009178 3.009165 4.078334 16 O 4.591000 4.061472 3.424977 3.424961 4.061439 17 O 6.093706 5.185286 3.952495 3.952476 5.185256 18 H 4.937184 4.246254 2.800048 2.154171 3.455669 19 H 4.608844 3.455669 2.154171 2.800048 4.246254 6 7 8 9 10 6 C 0.000000 7 H 4.871054 0.000000 8 H 2.184302 4.751092 0.000000 9 H 3.441243 2.421382 2.492511 0.000000 10 C 4.219418 1.081563 4.570216 2.632515 0.000000 11 C 3.673225 4.038221 5.306429 4.663913 2.957169 12 H 2.129660 5.614276 4.305464 5.012210 4.663913 13 H 1.089345 5.929555 2.458877 4.305464 5.306429 14 H 4.032981 5.118900 5.929555 5.614276 4.038221 15 S 4.860534 3.505973 5.803033 4.552545 2.847058 16 O 4.590984 4.157677 5.393603 4.536639 3.630002 17 O 6.093693 3.962292 7.064236 5.562491 3.391544 18 H 4.608844 3.772408 6.021455 4.955415 2.743793 19 H 4.937184 1.795836 5.565173 3.712075 1.081782 11 12 13 14 15 11 C 0.000000 12 H 2.632514 0.000000 13 H 4.570216 2.492511 0.000000 14 H 1.081563 2.421382 4.751092 0.000000 15 S 2.847037 4.552506 5.803017 3.505939 0.000000 16 O 3.629979 4.536586 5.393579 4.157638 1.404051 17 O 3.391508 5.562440 7.064216 3.962235 1.406915 18 H 1.081782 3.712075 5.565172 1.795836 2.714375 19 H 2.743792 4.955415 6.021455 3.772407 2.714379 16 17 18 19 16 O 0.000000 17 O 2.650301 0.000000 18 H 3.838813 2.818812 0.000000 19 H 3.838817 2.818832 2.150078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587464 0.6541215 0.6309388 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1288279205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820769954169E-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= 56 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 -0.000130805 -0.000008555 0.000482705 2 6 0.000268074 -0.000003105 -0.000254057 3 6 0.000639820 -0.000015713 -0.000927729 4 6 0.000639832 0.000015677 -0.000927746 5 6 0.000268073 0.000003094 -0.000254050 6 6 -0.000130813 0.000008572 0.000482720 7 1 0.000107988 0.000018784 -0.000221009 8 1 -0.000042427 0.000002111 0.000088487 9 1 0.000022985 0.000000047 -0.000026204 10 6 0.001115083 0.000119458 -0.001862404 11 6 0.001115134 -0.000119543 -0.001862454 12 1 0.000022984 -0.000000049 -0.000026202 13 1 -0.000042429 -0.000002108 0.000088491 14 1 0.000107995 -0.000018796 -0.000221017 15 16 -0.002121767 -0.000000075 0.003218195 16 8 -0.001555933 0.000000142 0.001753990 17 8 -0.000469016 0.000000066 0.000738690 18 1 0.000092612 -0.000036275 -0.000135202 19 1 0.000092609 0.000036269 -0.000135203 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218195 RMS 0.000773329 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 = 0.002746550 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.39673 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892828 -0.728887 0.458841 2 6 0 1.867603 -1.416078 -0.080231 3 6 0 0.729067 -0.744176 -0.729559 4 6 0 0.729049 0.744121 -0.729606 5 6 0 1.867563 1.416093 -0.080313 6 6 0 2.892807 0.728962 0.458800 7 1 0 -0.270824 -2.558696 -1.249114 8 1 0 3.743409 -1.229335 0.920061 9 1 0 1.845227 -2.506176 -0.069664 10 6 0 -0.255531 -1.477779 -1.279181 11 6 0 -0.255564 1.477665 -1.279282 12 1 0 1.845155 2.506191 -0.069807 13 1 0 3.743373 1.229461 0.919993 14 1 0 -0.270884 2.558584 -1.249284 15 16 0 -1.916951 0.000006 0.533595 16 8 0 -1.430934 0.000065 1.850641 17 8 0 -3.123957 -0.000010 -0.188756 18 1 0 -1.085792 1.071506 -1.841335 19 1 0 -1.085775 -1.071676 -1.841251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346818 0.000000 3 C 2.468681 1.472869 0.000000 4 C 2.874734 2.526747 1.488297 0.000000 5 C 2.437785 2.832171 2.526748 1.472869 0.000000 6 C 1.457849 2.437785 2.874735 2.468681 1.346818 7 H 4.034106 2.691604 2.135932 3.489733 4.662375 8 H 1.089339 2.134035 3.470285 3.962612 3.393794 9 H 2.129681 1.090379 2.187674 3.499401 3.922347 10 C 3.673381 2.439054 1.345248 2.491640 3.784086 11 C 4.219279 3.784086 2.491640 1.345248 2.439054 12 H 3.441339 3.922347 3.499401 2.187674 1.090379 13 H 2.184310 3.393794 3.962612 3.470285 2.134035 14 H 4.871779 4.662376 3.489733 2.135932 2.691604 15 S 4.865269 4.087166 3.025025 3.025012 4.087142 16 O 4.600369 4.076036 3.446292 3.446276 4.076003 17 O 6.095273 5.189672 3.961319 3.961301 5.189642 18 H 4.935751 4.244067 2.797581 2.153316 3.455755 19 H 4.608385 3.455755 2.153316 2.797581 4.244067 6 7 8 9 10 6 C 0.000000 7 H 4.871779 0.000000 8 H 2.184310 4.752535 0.000000 9 H 3.441339 2.423124 2.492584 0.000000 10 C 4.219279 1.081443 4.570548 2.633195 0.000000 11 C 3.673381 4.036502 5.306293 4.663420 2.955444 12 H 2.129681 5.614375 4.305503 5.012367 4.663420 13 H 1.089339 5.930340 2.458795 4.305503 5.306293 14 H 4.034106 5.117280 5.930340 5.614376 4.036502 15 S 4.865259 3.526293 5.805197 4.560576 2.868854 16 O 4.600353 4.183490 5.399187 4.549949 3.655322 17 O 6.095259 3.976380 7.064095 5.566672 3.405979 18 H 4.608384 3.767395 6.019996 4.952726 2.739380 19 H 4.935752 1.796106 5.565134 3.713096 1.081733 11 12 13 14 15 11 C 0.000000 12 H 2.633195 0.000000 13 H 4.570548 2.492584 0.000000 14 H 1.081443 2.423124 4.752535 0.000000 15 S 2.868834 4.560537 5.805181 3.526260 0.000000 16 O 3.655300 4.549895 5.399163 4.183451 1.403859 17 O 3.405943 5.566621 7.064074 3.976323 1.406647 18 H 1.081733 3.713096 5.565134 1.796106 2.734819 19 H 2.739379 4.952726 6.019997 3.767394 2.734822 16 17 18 19 16 O 0.000000 17 O 2.650560 0.000000 18 H 3.859767 2.834305 0.000000 19 H 3.859771 2.834324 2.143182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467082 0.6510551 0.6297540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8196180228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854799504583E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 -0.000141493 -0.000009493 0.000461931 2 6 0.000263737 -0.000000329 -0.000266691 3 6 0.000612327 -0.000012636 -0.000890009 4 6 0.000612333 0.000012597 -0.000890020 5 6 0.000263734 0.000000316 -0.000266687 6 6 -0.000141500 0.000009510 0.000461941 7 1 0.000094535 0.000015970 -0.000191466 8 1 -0.000043375 0.000002220 0.000084560 9 1 0.000024026 0.000000248 -0.000029675 10 6 0.001005972 0.000108629 -0.001668644 11 6 0.001006008 -0.000108710 -0.001668675 12 1 0.000024026 -0.000000250 -0.000029674 13 1 -0.000043377 -0.000002217 0.000084563 14 1 0.000094540 -0.000015980 -0.000191471 15 16 -0.001831856 -0.000000076 0.002883515 16 8 -0.001535522 0.000000140 0.001643945 17 8 -0.000434886 0.000000068 0.000724267 18 1 0.000085385 -0.000030991 -0.000125854 19 1 0.000085383 0.000030985 -0.000125854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883515 RMS 0.000704679 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 = 0.002712987 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.64101 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.891678 -0.728916 0.462673 2 6 0 1.869744 -1.416158 -0.082527 3 6 0 0.734093 -0.744200 -0.736886 4 6 0 0.734074 0.744145 -0.736933 5 6 0 1.869705 1.416173 -0.082608 6 6 0 2.891657 0.728992 0.462632 7 1 0 -0.261989 -2.557882 -1.267048 8 1 0 3.739682 -1.229298 0.928673 9 1 0 1.847646 -2.506256 -0.072764 10 6 0 -0.247492 -1.476948 -1.292607 11 6 0 -0.247524 1.476834 -1.292709 12 1 0 1.847575 2.506271 -0.072907 13 1 0 3.739646 1.229424 0.928606 14 1 0 -0.262048 2.557769 -1.267218 15 16 0 -1.922343 0.000006 0.542250 16 8 0 -1.440546 0.000066 1.860716 17 8 0 -3.126619 -0.000009 -0.184264 18 1 0 -1.077748 1.068327 -1.852981 19 1 0 -1.077731 -1.068497 -1.852897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.468673 1.472895 0.000000 4 C 2.874755 2.526837 1.488344 0.000000 5 C 2.437862 2.832331 2.526837 1.472895 0.000000 6 C 1.457908 2.437862 2.874755 2.468673 1.346808 7 H 4.035178 2.692751 2.136046 3.489490 4.662631 8 H 1.089334 2.134036 3.470299 3.962625 3.393821 9 H 2.129702 1.090366 2.187670 3.499467 3.922504 10 C 3.673547 2.439402 1.345086 2.491084 3.783751 11 C 4.219157 3.783751 2.491084 1.345086 2.439402 12 H 3.441429 3.922504 3.499467 2.187670 1.090366 13 H 2.184317 3.393821 3.962625 3.470299 2.134036 14 H 4.872454 4.662631 3.489491 2.136046 2.692751 15 S 4.869544 4.095827 3.040836 3.040823 4.095803 16 O 4.610217 4.091443 3.468504 3.468487 4.091409 17 O 6.096698 5.194177 3.970429 3.970410 5.194146 18 H 4.934438 4.242038 2.795297 2.152524 3.455820 19 H 4.607970 3.455820 2.152523 2.795297 4.242038 6 7 8 9 10 6 C 0.000000 7 H 4.872454 0.000000 8 H 2.184317 4.753914 0.000000 9 H 3.441429 2.424776 2.492649 0.000000 10 C 4.219157 1.081333 4.570884 2.633837 0.000000 11 C 3.673547 4.034823 5.306176 4.662940 2.953782 12 H 2.129702 5.614435 4.305544 5.012527 4.662940 13 H 1.089334 5.931076 2.458722 4.305544 5.306176 14 H 4.035178 5.115651 5.931076 5.614435 4.034823 15 S 4.869534 3.545861 5.806810 4.568634 2.890194 16 O 4.610201 4.208919 5.405072 4.564230 3.680814 17 O 6.096684 3.990143 7.063701 5.571088 3.420401 18 H 4.607970 3.762734 6.018664 4.950227 2.735282 19 H 4.934438 1.796364 5.565111 3.714008 1.081690 11 12 13 14 15 11 C 0.000000 12 H 2.633837 0.000000 13 H 4.570883 2.492649 0.000000 14 H 1.081333 2.424776 4.753914 0.000000 15 S 2.890175 4.568596 5.806794 3.545829 0.000000 16 O 3.680792 4.564176 5.405048 4.208880 1.403738 17 O 3.420365 5.571036 7.063680 3.990085 1.406450 18 H 1.081690 3.714009 5.565111 1.796364 2.755319 19 H 2.735281 4.950227 6.018664 3.762733 2.755322 16 17 18 19 16 O 0.000000 17 O 2.650431 0.000000 18 H 3.881282 2.850234 0.000000 19 H 3.881286 2.850253 2.136824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347760 0.6480010 0.6285617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5105001803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886008722512E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 -0.000147532 -0.000010372 0.000436095 2 6 0.000256987 0.000002543 -0.000271380 3 6 0.000581436 -0.000010304 -0.000846440 4 6 0.000581441 0.000010263 -0.000846448 5 6 0.000256983 -0.000002559 -0.000271377 6 6 -0.000147539 0.000010387 0.000436101 7 1 0.000083805 0.000013220 -0.000166767 8 1 -0.000043563 0.000002304 0.000079759 9 1 0.000024516 0.000000519 -0.000031677 10 6 0.000912238 0.000094103 -0.001499439 11 6 0.000912262 -0.000094178 -0.001499455 12 1 0.000024516 -0.000000520 -0.000031676 13 1 -0.000043565 -0.000002301 0.000079761 14 1 0.000083808 -0.000013229 -0.000166769 15 16 -0.001593498 -0.000000077 0.002599072 16 8 -0.001499833 0.000000137 0.001537798 17 8 -0.000399994 0.000000070 0.000696753 18 1 0.000078766 -0.000025883 -0.000116954 19 1 0.000078765 0.000025877 -0.000116956 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599072 RMS 0.000644500 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 = 0.002804358 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.88530 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.890409 -0.728942 0.466594 2 6 0 1.871980 -1.416231 -0.085045 3 6 0 0.739254 -0.744218 -0.744444 4 6 0 0.739236 0.744163 -0.744491 5 6 0 1.871940 1.416246 -0.085127 6 6 0 2.890388 0.729018 0.466553 7 1 0 -0.253409 -2.557107 -1.284096 8 1 0 3.735717 -1.229265 0.937521 9 1 0 1.850283 -2.506335 -0.076289 10 6 0 -0.239538 -1.476181 -1.305755 11 6 0 -0.239570 1.476066 -1.305856 12 1 0 1.850212 2.506349 -0.076432 13 1 0 3.735680 1.229391 0.937454 14 1 0 -0.253468 2.556993 -1.284266 15 16 0 -1.927476 0.000006 0.550754 16 8 0 -1.450706 0.000067 1.870977 17 8 0 -3.129265 -0.000009 -0.179602 18 1 0 -1.069644 1.065446 -1.864731 19 1 0 -1.069627 -1.065617 -1.864647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346800 0.000000 3 C 2.468667 1.472915 0.000000 4 C 2.874772 2.526911 1.488381 0.000000 5 C 2.437931 2.832477 2.526911 1.472915 0.000000 6 C 1.457960 2.437931 2.874772 2.468667 1.346800 7 H 4.036173 2.693808 2.136158 3.489255 4.662850 8 H 1.089330 2.134037 3.470312 3.962636 3.393847 9 H 2.129720 1.090355 2.187664 3.499522 3.922650 10 C 3.673711 2.439720 1.344944 2.490570 3.783438 11 C 4.219053 3.783438 2.490570 1.344944 2.439720 12 H 3.441511 3.922650 3.499522 2.187664 1.090355 13 H 2.184322 3.393847 3.962636 3.470312 2.134037 14 H 4.873074 4.662850 3.489255 2.136158 2.693808 15 S 4.873445 4.104368 3.056608 3.056596 4.104345 16 O 4.620500 4.107575 3.491463 3.491447 4.107540 17 O 6.097983 5.198758 3.979741 3.979722 5.198727 18 H 4.933247 4.240183 2.793213 2.151791 3.455860 19 H 4.607594 3.455860 2.151791 2.793212 4.240183 6 7 8 9 10 6 C 0.000000 7 H 4.873074 0.000000 8 H 2.184322 4.755194 0.000000 9 H 3.441511 2.426293 2.492705 0.000000 10 C 4.219054 1.081232 4.571204 2.634418 0.000000 11 C 3.673711 4.033255 5.306078 4.662493 2.952247 12 H 2.129720 5.614469 4.305583 5.012684 4.662492 13 H 1.089330 5.931752 2.458656 4.305583 5.306078 14 H 4.036173 5.114100 5.931752 5.614469 4.033255 15 S 4.873434 3.564828 5.807964 4.576722 2.911166 16 O 4.620484 4.234046 5.411246 4.579347 3.706462 17 O 6.097968 4.003649 7.063074 5.575683 3.434797 18 H 4.607594 3.758493 6.017459 4.947941 2.731556 19 H 4.933247 1.796606 5.565093 3.714804 1.081652 11 12 13 14 15 11 C 0.000000 12 H 2.634418 0.000000 13 H 4.571204 2.492705 0.000000 14 H 1.081232 2.426293 4.755194 0.000000 15 S 2.911148 4.576685 5.807948 3.564797 0.000000 16 O 3.706440 4.579292 5.411221 4.234006 1.403674 17 O 3.434761 5.575632 7.063053 4.003592 1.406313 18 H 1.081652 3.714805 5.565093 1.796606 2.775897 19 H 2.731555 4.947941 6.017459 3.758492 2.775899 16 17 18 19 16 O 0.000000 17 O 2.649988 0.000000 18 H 3.903301 2.866513 0.000000 19 H 3.903305 2.866532 2.131063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229551 0.6449616 0.6273590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2017042849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914702266112E-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=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 -0.000149174 -0.000011092 0.000406421 2 6 0.000248018 0.000005169 -0.000269148 3 6 0.000548828 -0.000008565 -0.000799091 4 6 0.000548830 0.000008524 -0.000799093 5 6 0.000248013 -0.000005185 -0.000269146 6 6 -0.000149179 0.000011107 0.000406425 7 1 0.000075125 0.000010766 -0.000146215 8 1 -0.000043027 0.000002359 0.000074327 9 1 0.000024463 0.000000808 -0.000032355 10 6 0.000831623 0.000079145 -0.001352522 11 6 0.000831636 -0.000079217 -0.001352527 12 1 0.000024462 -0.000000810 -0.000032354 13 1 -0.000043029 -0.000002356 0.000074328 14 1 0.000075127 -0.000010774 -0.000146216 15 16 -0.001400364 -0.000000079 0.002359000 16 8 -0.001452459 0.000000135 0.001436519 17 8 -0.000364599 0.000000072 0.000659146 18 1 0.000072853 -0.000021302 -0.000108749 19 1 0.000072852 0.000021297 -0.000108751 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359000 RMS 0.000591625 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 = 0.002996132 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.12960 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.889051 -0.728965 0.470550 2 6 0 1.874290 -1.416295 -0.087739 3 6 0 0.744517 -0.744232 -0.752170 4 6 0 0.744498 0.744176 -0.752217 5 6 0 1.874250 1.416310 -0.087820 6 6 0 2.889029 0.729041 0.470509 7 1 0 -0.245012 -2.556393 -1.300377 8 1 0 3.731571 -1.229236 0.946491 9 1 0 1.853093 -2.506408 -0.080135 10 6 0 -0.231645 -1.475491 -1.318654 11 6 0 -0.231677 1.475375 -1.318755 12 1 0 1.853022 2.506422 -0.080278 13 1 0 3.731535 1.229363 0.946423 14 1 0 -0.245071 2.556278 -1.300547 15 16 0 -1.932405 0.000005 0.559149 16 8 0 -1.461337 0.000068 1.881397 17 8 0 -3.131868 -0.000008 -0.174849 18 1 0 -1.061477 1.062865 -1.876575 19 1 0 -1.061460 -1.063036 -1.876492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.468664 1.472931 0.000000 4 C 2.874788 2.526974 1.488408 0.000000 5 C 2.437992 2.832606 2.526974 1.472931 0.000000 6 C 1.458006 2.437992 2.874789 2.468664 1.346792 7 H 4.037081 2.694764 2.136265 3.489036 4.663039 8 H 1.089327 2.134038 3.470327 3.962647 3.393871 9 H 2.129733 1.090345 2.187656 3.499568 3.922783 10 C 3.673866 2.440003 1.344818 2.490106 3.783154 11 C 4.218965 3.783154 2.490106 1.344818 2.440003 12 H 3.441584 3.922783 3.499568 2.187656 1.090345 13 H 2.184327 3.393871 3.962647 3.470327 2.134038 14 H 4.873636 4.663040 3.489036 2.136265 2.694764 15 S 4.877057 4.112821 3.072354 3.072342 4.112798 16 O 4.631182 4.124316 3.515032 3.515015 4.124282 17 O 6.099129 5.203371 3.989176 3.989158 5.203340 18 H 4.932172 4.238502 2.791326 2.151114 3.455873 19 H 4.607249 3.455873 2.151114 2.791326 4.238502 6 7 8 9 10 6 C 0.000000 7 H 4.873636 0.000000 8 H 2.184327 4.756362 0.000000 9 H 3.441584 2.427661 2.492751 0.000000 10 C 4.218965 1.081139 4.571499 2.634929 0.000000 11 C 3.673866 4.031832 5.305996 4.662086 2.950866 12 H 2.129733 5.614489 4.305618 5.012830 4.662086 13 H 1.089327 5.932367 2.458599 4.305618 5.305997 14 H 4.037081 5.112672 5.932367 5.614490 4.031832 15 S 4.877046 3.583337 5.808760 4.584843 2.931862 16 O 4.631165 4.258946 5.417705 4.595158 3.732257 17 O 6.099115 4.016946 7.062238 5.580399 3.449149 18 H 4.607249 3.754684 6.016373 4.945870 2.728213 19 H 4.932172 1.796834 5.565070 3.715487 1.081617 11 12 13 14 15 11 C 0.000000 12 H 2.634929 0.000000 13 H 4.571499 2.492751 0.000000 14 H 1.081139 2.427661 4.756362 0.000000 15 S 2.931845 4.584806 5.808745 3.583307 0.000000 16 O 3.732234 4.595101 5.417680 4.258906 1.403655 17 O 3.449113 5.580346 7.062217 4.016888 1.406224 18 H 1.081617 3.715487 5.565070 1.796834 2.796594 19 H 2.728213 4.945870 6.016373 3.754683 2.796596 16 17 18 19 16 O 0.000000 17 O 2.649306 0.000000 18 H 3.925784 2.883070 0.000000 19 H 3.925789 2.883089 2.125901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112510 0.6419366 0.6261433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8934229905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941143977133E-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= 56 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146929 -0.000011586 0.000374266 2 6 0.000237202 0.000007356 -0.000261418 3 6 0.000515746 -0.000007302 -0.000749822 4 6 0.000515744 0.000007261 -0.000749822 5 6 0.000237197 -0.000007373 -0.000261418 6 6 -0.000146935 0.000011600 0.000374269 7 1 0.000068004 0.000008696 -0.000129143 8 1 -0.000041852 0.000002382 0.000068518 9 1 0.000023927 0.000001073 -0.000031944 10 6 0.000762150 0.000065477 -0.001225319 11 6 0.000762155 -0.000065543 -0.001225315 12 1 0.000023926 -0.000001075 -0.000031944 13 1 -0.000041853 -0.000002379 0.000068519 14 1 0.000068005 -0.000008703 -0.000129143 15 16 -0.001245714 -0.000000083 0.002157013 16 8 -0.001396913 0.000000134 0.001340924 17 8 -0.000329180 0.000000073 0.000614445 18 1 0.000067659 -0.000017387 -0.000101332 19 1 0.000067659 0.000017382 -0.000101334 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157013 RMS 0.000545019 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 = 0.003247288 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.37391 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887633 -0.728985 0.474486 2 6 0 1.876653 -1.416351 -0.090558 3 6 0 0.749854 -0.744243 -0.760007 4 6 0 0.749835 0.744187 -0.760054 5 6 0 1.876613 1.416366 -0.090639 6 6 0 2.887612 0.729060 0.474445 7 1 0 -0.236739 -2.555749 -1.316009 8 1 0 3.727305 -1.229210 0.955474 9 1 0 1.856029 -2.506474 -0.084199 10 6 0 -0.223790 -1.474881 -1.331338 11 6 0 -0.223823 1.474764 -1.331439 12 1 0 1.855957 2.506489 -0.084342 13 1 0 3.727269 1.229337 0.955406 14 1 0 -0.236798 2.555633 -1.316179 15 16 0 -1.937189 0.000005 0.567479 16 8 0 -1.472368 0.000069 1.891951 17 8 0 -3.134400 -0.000008 -0.170084 18 1 0 -1.053234 1.060565 -1.888523 19 1 0 -1.053217 -1.060737 -1.888440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468665 1.472945 0.000000 4 C 2.874805 2.527027 1.488430 0.000000 5 C 2.438044 2.832717 2.527027 1.472945 0.000000 6 C 1.458045 2.438044 2.874805 2.468665 1.346785 7 H 4.037901 2.695623 2.136366 3.488838 4.663205 8 H 1.089323 2.134038 3.470344 3.962658 3.393890 9 H 2.129743 1.090337 2.187647 3.499606 3.922899 10 C 3.674006 2.440250 1.344706 2.489693 3.782900 11 C 4.218890 3.782900 2.489694 1.344706 2.440250 12 H 3.441647 3.922899 3.499606 2.187647 1.090337 13 H 2.184330 3.393890 3.962658 3.470344 2.134038 14 H 4.874143 4.663205 3.488838 2.136366 2.695623 15 S 4.880470 4.121221 3.088093 3.088082 4.121199 16 O 4.642235 4.141561 3.539089 3.539072 4.141526 17 O 6.100144 5.207974 3.998664 3.998646 5.207943 18 H 4.931200 4.236983 2.789624 2.150487 3.455861 19 H 4.606927 3.455861 2.150487 2.789624 4.236983 6 7 8 9 10 6 C 0.000000 7 H 4.874143 0.000000 8 H 2.184330 4.757414 0.000000 9 H 3.441647 2.428881 2.492789 0.000000 10 C 4.218890 1.081054 4.571763 2.635373 0.000000 11 C 3.674006 4.030563 5.305927 4.661722 2.949645 12 H 2.129743 5.614502 4.305648 5.012963 4.661722 13 H 1.089323 5.932922 2.458548 4.305648 5.305927 14 H 4.037901 5.111382 5.932922 5.614502 4.030563 15 S 4.880459 3.601518 5.809304 4.592997 2.952377 16 O 4.642218 4.283689 5.424456 4.611524 3.758193 17 O 6.100130 4.030061 7.061219 5.585170 3.463438 18 H 4.606927 3.751287 6.015392 4.944002 2.725237 19 H 4.931200 1.797046 5.565036 3.716067 1.081585 11 12 13 14 15 11 C 0.000000 12 H 2.635373 0.000000 13 H 4.571763 2.492789 0.000000 14 H 1.081054 2.428881 4.757414 0.000000 15 S 2.952360 4.592960 5.809288 3.601490 0.000000 16 O 3.758170 4.611467 5.424430 4.283648 1.403668 17 O 3.463402 5.585117 7.061198 4.030003 1.406169 18 H 1.081585 3.716067 5.565035 1.797046 2.817465 19 H 2.725236 4.944002 6.015392 3.751287 2.817466 16 17 18 19 16 O 0.000000 17 O 2.648460 0.000000 18 H 3.948710 2.899844 0.000000 19 H 3.948715 2.899864 2.121301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996683 0.6389242 0.6249118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5857899117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965564622152E-02 A.U. after 11 cycles NFock= 10 Conv=0.64D-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= 56 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141499 -0.000011823 0.000340988 2 6 0.000225045 0.000009035 -0.000249775 3 6 0.000483108 -0.000006418 -0.000700250 4 6 0.000483105 0.000006379 -0.000700248 5 6 0.000225038 -0.000009052 -0.000249772 6 6 -0.000141503 0.000011833 0.000340986 7 1 0.000062085 0.000007012 -0.000114945 8 1 -0.000040151 0.000002374 0.000062571 9 1 0.000023005 0.000001283 -0.000030717 10 6 0.000702121 0.000053775 -0.001115207 11 6 0.000702119 -0.000053838 -0.001115195 12 1 0.000023005 -0.000001285 -0.000030717 13 1 -0.000040151 -0.000002372 0.000062570 14 1 0.000062085 -0.000007019 -0.000114943 15 16 -0.001122876 -0.000000074 0.001986913 16 8 -0.001336490 0.000000127 0.001251626 17 8 -0.000294334 0.000000067 0.000565508 18 1 0.000063144 -0.000014138 -0.000094697 19 1 0.000063144 0.000014133 -0.000094698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986913 RMS 0.000503813 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 = 0.003515959 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.61822 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.886188 -0.729002 0.478354 2 6 0 1.879050 -1.416398 -0.093457 3 6 0 0.755241 -0.744251 -0.767903 4 6 0 0.755223 0.744195 -0.767950 5 6 0 1.879010 1.416413 -0.093539 6 6 0 2.886167 0.729078 0.478313 7 1 0 -0.228544 -2.555173 -1.331101 8 1 0 3.722977 -1.229188 0.964374 9 1 0 1.859043 -2.506533 -0.088383 10 6 0 -0.215953 -1.474346 -1.343843 11 6 0 -0.215985 1.474229 -1.343944 12 1 0 1.858972 2.506547 -0.088526 13 1 0 3.722940 1.229315 0.964306 14 1 0 -0.228603 2.555057 -1.331270 15 16 0 -1.941883 0.000005 0.575786 16 8 0 -1.483741 0.000070 1.902621 17 8 0 -3.136835 -0.000007 -0.165375 18 1 0 -1.044896 1.058519 -1.900588 19 1 0 -1.044879 -1.058692 -1.900505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.468668 1.472958 0.000000 4 C 2.874821 2.527072 1.488446 0.000000 5 C 2.438088 2.832811 2.527072 1.472958 0.000000 6 C 1.458080 2.438088 2.874821 2.468668 1.346777 7 H 4.038636 2.696391 2.136461 3.488662 4.663350 8 H 1.089319 2.134038 3.470360 3.962669 3.393906 9 H 2.129749 1.090330 2.187639 3.499637 3.922999 10 C 3.674129 2.440463 1.344606 2.489329 3.782673 11 C 4.218824 3.782673 2.489329 1.344606 2.440463 12 H 3.441701 3.922999 3.499637 2.187639 1.090330 13 H 2.184333 3.393906 3.962670 3.470360 2.134038 14 H 4.874598 4.663351 3.488662 2.136461 2.696391 15 S 4.883770 4.129602 3.103852 3.103840 4.129580 16 O 4.653639 4.159216 3.563531 3.563514 4.159180 17 O 6.101035 5.212528 4.008142 4.008123 5.212496 18 H 4.930317 4.235611 2.788091 2.149906 3.455827 19 H 4.606621 3.455827 2.149906 2.788091 4.235611 6 7 8 9 10 6 C 0.000000 7 H 4.874598 0.000000 8 H 2.184333 4.758357 0.000000 9 H 3.441701 2.429966 2.492821 0.000000 10 C 4.218825 1.080976 4.571995 2.635754 0.000000 11 C 3.674129 4.029443 5.305866 4.661399 2.948575 12 H 2.129749 5.614510 4.305674 5.013079 4.661399 13 H 1.089319 5.933420 2.458503 4.305674 5.305867 14 H 4.038636 5.110230 5.933420 5.614510 4.029442 15 S 4.883760 3.619487 5.809695 4.601184 2.972797 16 O 4.653622 4.308334 5.431509 4.628321 3.784272 17 O 6.101021 4.043013 7.060045 5.589938 3.477645 18 H 4.606621 3.748269 6.014501 4.942322 2.722594 19 H 4.930317 1.797243 5.564985 3.716557 1.081555 11 12 13 14 15 11 C 0.000000 12 H 2.635754 0.000000 13 H 4.571995 2.492821 0.000000 14 H 1.080976 2.429966 4.758356 0.000000 15 S 2.972780 4.601147 5.809679 3.619459 0.000000 16 O 3.784248 4.628263 5.431483 4.308292 1.403704 17 O 3.477609 5.589884 7.060024 4.042954 1.406140 18 H 1.081555 3.716558 5.564985 1.797243 2.838568 19 H 2.722593 4.942322 6.014501 3.748268 2.838569 16 17 18 19 16 O 0.000000 17 O 2.647514 0.000000 18 H 3.972065 2.916788 0.000000 19 H 3.972071 2.916808 2.117211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882109 0.6359216 0.6236617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2788845346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988169388694E-02 A.U. after 11 cycles NFock= 10 Conv=0.84D-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= 56 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 -0.000133621 -0.000011782 0.000307764 2 6 0.000212045 0.000010215 -0.000235665 3 6 0.000451630 -0.000005808 -0.000651747 4 6 0.000451627 0.000005769 -0.000651743 5 6 0.000212041 -0.000010231 -0.000235668 6 6 -0.000133628 0.000011790 0.000307768 7 1 0.000057111 0.000005669 -0.000103088 8 1 -0.000038061 0.000002336 0.000056701 9 1 0.000021813 0.000001426 -0.000028947 10 6 0.000650063 0.000044124 -0.001019702 11 6 0.000650059 -0.000044182 -0.001019689 12 1 0.000021812 -0.000001428 -0.000028946 13 1 -0.000038062 -0.000002334 0.000056703 14 1 0.000057112 -0.000005675 -0.000103089 15 16 -0.001025571 -0.000000076 0.001842945 16 8 -0.001274131 0.000000125 0.001169058 17 8 -0.000260724 0.000000067 0.000514926 18 1 0.000059241 -0.000011482 -0.000088789 19 1 0.000059243 0.000011477 -0.000088793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842945 RMS 0.000467302 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 = 0.003770100 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.86253 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884743 -0.729018 0.482115 2 6 0 1.881467 -1.416438 -0.096400 3 6 0 0.760661 -0.744258 -0.775818 4 6 0 0.760643 0.744201 -0.775865 5 6 0 1.881427 1.416452 -0.096482 6 6 0 2.884722 0.729094 0.482074 7 1 0 -0.220389 -2.554663 -1.345743 8 1 0 3.718639 -1.229168 0.973109 9 1 0 1.862097 -2.506582 -0.092605 10 6 0 -0.208116 -1.473881 -1.356199 11 6 0 -0.208148 1.473763 -1.356300 12 1 0 1.862025 2.506596 -0.092748 13 1 0 3.718602 1.229295 0.973042 14 1 0 -0.220449 2.554546 -1.345913 15 16 0 -1.946535 0.000004 0.584107 16 8 0 -1.495403 0.000071 1.913393 17 8 0 -3.139155 -0.000007 -0.160777 18 1 0 -1.036446 1.056700 -1.912787 19 1 0 -1.036430 -1.056873 -1.912705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.468674 1.472970 0.000000 4 C 2.874837 2.527109 1.488458 0.000000 5 C 2.438126 2.832890 2.527109 1.472970 0.000000 6 C 1.458111 2.438126 2.874837 2.468674 1.346769 7 H 4.039294 2.697076 2.136550 3.488508 4.663480 8 H 1.089315 2.134038 3.470377 3.962680 3.393917 9 H 2.129752 1.090323 2.187631 3.499662 3.923084 10 C 3.674234 2.440646 1.344515 2.489009 3.782473 11 C 4.218766 3.782473 2.489009 1.344515 2.440646 12 H 3.441746 3.923084 3.499662 2.187631 1.090323 13 H 2.184335 3.393917 3.962680 3.470377 2.134038 14 H 4.875007 4.663480 3.488508 2.136550 2.697076 15 S 4.887036 4.137995 3.119653 3.119642 4.137973 16 O 4.665384 4.177203 3.588274 3.588256 4.177166 17 O 6.101812 5.216998 4.017556 4.017537 5.216966 18 H 4.929510 4.234370 2.786708 2.149367 3.455774 19 H 4.606327 3.455774 2.149367 2.786708 4.234370 6 7 8 9 10 6 C 0.000000 7 H 4.875007 0.000000 8 H 2.184335 4.759197 0.000000 9 H 3.441746 2.430929 2.492847 0.000000 10 C 4.218766 1.080903 4.572195 2.636081 0.000000 11 C 3.674234 4.028458 5.305811 4.661114 2.947644 12 H 2.129752 5.614516 4.305694 5.013179 4.661114 13 H 1.089315 5.933866 2.458463 4.305694 5.305812 14 H 4.039294 5.109209 5.933866 5.614516 4.028458 15 S 4.887026 3.637338 5.810024 4.609402 2.993196 16 O 4.665366 4.332932 5.438879 4.645444 3.810495 17 O 6.101797 4.055811 7.058744 5.594648 3.491752 18 H 4.606327 3.745588 6.013687 4.940809 2.720250 19 H 4.929510 1.797427 5.564916 3.716971 1.081526 11 12 13 14 15 11 C 0.000000 12 H 2.636081 0.000000 13 H 4.572194 2.492847 0.000000 14 H 1.080903 2.430929 4.759197 0.000000 15 S 2.993181 4.609367 5.810009 3.637311 0.000000 16 O 3.810471 4.645384 5.438852 4.332889 1.403753 17 O 3.491715 5.594594 7.058722 4.055753 1.406127 18 H 1.081526 3.716972 5.564916 1.797427 2.859956 19 H 2.720249 4.940809 6.013687 3.745587 2.859956 16 17 18 19 16 O 0.000000 17 O 2.646526 0.000000 18 H 3.995843 2.933863 0.000000 19 H 3.995850 2.933884 2.113573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768829 0.6329255 0.6223903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9727506807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100914387263E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 -0.000124093 -0.000011510 0.000275627 2 6 0.000198800 0.000010948 -0.000220398 3 6 0.000421790 -0.000005426 -0.000605392 4 6 0.000421787 0.000005388 -0.000605388 5 6 0.000198792 -0.000010965 -0.000220396 6 6 -0.000124096 0.000011520 0.000275624 7 1 0.000052889 0.000004607 -0.000093126 8 1 -0.000035717 0.000002273 0.000051075 9 1 0.000020449 0.000001501 -0.000026872 10 6 0.000604763 0.000036335 -0.000936607 11 6 0.000604754 -0.000036389 -0.000936587 12 1 0.000020447 -0.000001503 -0.000026873 13 1 -0.000035718 -0.000002271 0.000051074 14 1 0.000052887 -0.000004612 -0.000093123 15 16 -0.000948262 -0.000000093 0.001720111 16 8 -0.001212352 0.000000130 0.001093328 17 8 -0.000228868 0.000000074 0.000464963 18 1 0.000055873 -0.000009330 -0.000083519 19 1 0.000055875 0.000009324 -0.000083523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720111 RMS 0.000434922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991617 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.10684 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883323 -0.729031 0.485736 2 6 0 1.883892 -1.416470 -0.099355 3 6 0 0.766100 -0.744262 -0.783719 4 6 0 0.766081 0.744205 -0.783766 5 6 0 1.883851 1.416484 -0.099436 6 6 0 2.883302 0.729107 0.485695 7 1 0 -0.212249 -2.554213 -1.360011 8 1 0 3.714337 -1.229149 0.981616 9 1 0 1.865154 -2.506624 -0.096798 10 6 0 -0.200264 -1.473477 -1.368430 11 6 0 -0.200296 1.473358 -1.368530 12 1 0 1.865082 2.506637 -0.096941 13 1 0 3.714300 1.229278 0.981548 14 1 0 -0.212308 2.554094 -1.360180 15 16 0 -1.951185 0.000004 0.592468 16 8 0 -1.507319 0.000072 1.924255 17 8 0 -3.141342 -0.000006 -0.156335 18 1 0 -1.027869 1.055081 -1.925133 19 1 0 -1.027852 -1.055255 -1.925052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.468681 1.472982 0.000000 4 C 2.874852 2.527140 1.488467 0.000000 5 C 2.438157 2.832955 2.527140 1.472982 0.000000 6 C 1.458138 2.438157 2.874852 2.468681 1.346762 7 H 4.039881 2.697687 2.136633 3.488373 4.663595 8 H 1.089311 2.134038 3.470393 3.962690 3.393925 9 H 2.129753 1.090317 2.187624 3.499682 3.923153 10 C 3.674322 2.440800 1.344433 2.488728 3.782295 11 C 4.218712 3.782295 2.488728 1.344433 2.440800 12 H 3.441784 3.923153 3.499682 2.187624 1.090317 13 H 2.184337 3.393925 3.962690 3.470393 2.134038 14 H 4.875372 4.663595 3.488373 2.136633 2.697687 15 S 4.890333 4.146424 3.135515 3.135504 4.146402 16 O 4.677464 4.195462 3.613252 3.613234 4.195425 17 O 6.102486 5.221360 4.026864 4.026844 5.221327 18 H 4.928770 4.233248 2.785460 2.148865 3.455705 19 H 4.606041 3.455705 2.148865 2.785460 4.233247 6 7 8 9 10 6 C 0.000000 7 H 4.875372 0.000000 8 H 2.184336 4.759946 0.000000 9 H 3.441784 2.431784 2.492869 0.000000 10 C 4.218712 1.080835 4.572364 2.636360 0.000000 11 C 3.674322 4.027598 5.305760 4.660863 2.946835 12 H 2.129753 5.614521 4.305709 5.013261 4.660863 13 H 1.089311 5.934264 2.458427 4.305709 5.305760 14 H 4.039881 5.108307 5.934264 5.614521 4.027598 15 S 4.890323 3.655146 5.810370 4.617653 3.013634 16 O 4.677446 4.357520 5.446582 4.662806 3.836863 17 O 6.102471 4.068464 7.057342 5.599258 3.505743 18 H 4.606041 3.743207 6.012938 4.939447 2.718171 19 H 4.928770 1.797597 5.564829 3.717320 1.081499 11 12 13 14 15 11 C 0.000000 12 H 2.636360 0.000000 13 H 4.572364 2.492869 0.000000 14 H 1.080835 2.431785 4.759946 0.000000 15 S 3.013619 4.617617 5.810355 3.655120 0.000000 16 O 3.836837 4.662745 5.446554 4.357476 1.403807 17 O 3.505706 5.599203 7.057319 4.068404 1.406123 18 H 1.081499 3.717321 5.564829 1.797597 2.881669 19 H 2.718170 4.939447 6.012938 3.743206 2.881670 16 17 18 19 16 O 0.000000 17 O 2.645541 0.000000 18 H 4.020038 2.951038 0.000000 19 H 4.020046 2.951059 2.110335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656892 0.6299333 0.6210949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6674219884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102865806114E-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= 56 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 -0.000113638 -0.000011061 0.000245366 2 6 0.000185802 0.000011319 -0.000205058 3 6 0.000393954 -0.000005206 -0.000561924 4 6 0.000393949 0.000005170 -0.000561917 5 6 0.000185795 -0.000011335 -0.000205058 6 6 -0.000113642 0.000011068 0.000245366 7 1 0.000049263 0.000003769 -0.000084681 8 1 -0.000033243 0.000002189 0.000045807 9 1 0.000019015 0.000001516 -0.000024687 10 6 0.000565189 0.000030123 -0.000864055 11 6 0.000565175 -0.000030176 -0.000864031 12 1 0.000019014 -0.000001518 -0.000024687 13 1 -0.000033244 -0.000002188 0.000045808 14 1 0.000049262 -0.000003774 -0.000084679 15 16 -0.000886171 -0.000000099 0.001614173 16 8 -0.001153106 0.000000131 0.001024442 17 8 -0.000199282 0.000000075 0.000417393 18 1 0.000052953 -0.000007587 -0.000078788 19 1 0.000052955 0.000007581 -0.000078791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614173 RMS 0.000406208 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 = 0.004165721 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.35115 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.881950 -0.729043 0.489194 2 6 0 1.886314 -1.416497 -0.102300 3 6 0 0.771545 -0.744265 -0.791579 4 6 0 0.771526 0.744207 -0.791626 5 6 0 1.886274 1.416510 -0.102381 6 6 0 2.881929 0.729119 0.489153 7 1 0 -0.204104 -2.553815 -1.373960 8 1 0 3.710110 -1.229133 0.989845 9 1 0 1.868191 -2.506657 -0.100914 10 6 0 -0.192388 -1.473128 -1.380553 11 6 0 -0.192421 1.473008 -1.380654 12 1 0 1.868119 2.506670 -0.101057 13 1 0 3.710073 1.229261 0.989778 14 1 0 -0.204163 2.553696 -1.374129 15 16 0 -1.955862 0.000003 0.600889 16 8 0 -1.519461 0.000074 1.935198 17 8 0 -3.143388 -0.000005 -0.152079 18 1 0 -1.019155 1.053639 -1.937632 19 1 0 -1.019138 -1.053814 -1.937551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346754 0.000000 3 C 2.468688 1.472994 0.000000 4 C 2.874866 2.527165 1.488472 0.000000 5 C 2.438182 2.833007 2.527165 1.472994 0.000000 6 C 1.458163 2.438182 2.874866 2.468688 1.346754 7 H 4.040404 2.698233 2.136710 3.488254 4.663698 8 H 1.089307 2.134037 3.470408 3.962699 3.393930 9 H 2.129753 1.090312 2.187619 3.499696 3.923209 10 C 3.674394 2.440931 1.344358 2.488481 3.782138 11 C 4.218663 3.782138 2.488481 1.344358 2.440931 12 H 3.441815 3.923209 3.499696 2.187619 1.090312 13 H 2.184337 3.393930 3.962699 3.470408 2.134037 14 H 4.875700 4.663698 3.488254 2.136710 2.698233 15 S 4.893712 4.154909 3.151453 3.151442 4.154888 16 O 4.689878 4.213949 3.638414 3.638396 4.213911 17 O 6.103067 5.225594 4.036036 4.036016 5.225561 18 H 4.928089 4.232230 2.784332 2.148399 3.455624 19 H 4.605763 3.455624 2.148399 2.784331 4.232229 6 7 8 9 10 6 C 0.000000 7 H 4.875700 0.000000 8 H 2.184337 4.760612 0.000000 9 H 3.441815 2.432545 2.492888 0.000000 10 C 4.218663 1.080772 4.572506 2.636597 0.000000 11 C 3.674394 4.026846 5.305711 4.660642 2.946136 12 H 2.129753 5.614526 4.305720 5.013327 4.660642 13 H 1.089307 5.934619 2.458394 4.305720 5.305711 14 H 4.040404 5.107512 5.934619 5.614526 4.026846 15 S 4.893702 3.672966 5.810792 4.625933 3.034151 16 O 4.689860 4.382127 5.454635 4.680346 3.863373 17 O 6.103052 4.080972 7.055861 5.603735 3.519608 18 H 4.605763 3.741091 6.012247 4.938219 2.716326 19 H 4.928089 1.797754 5.564725 3.717614 1.081474 11 12 13 14 15 11 C 0.000000 12 H 2.636597 0.000000 13 H 4.572506 2.492888 0.000000 14 H 1.080772 2.432545 4.760612 0.000000 15 S 3.034136 4.625899 5.810777 3.672941 0.000000 16 O 3.863346 4.680284 5.454607 4.382081 1.403861 17 O 3.519570 5.603679 7.055838 4.080911 1.406121 18 H 1.081474 3.717614 5.564725 1.797754 2.903732 19 H 2.716326 4.938219 6.012247 3.741090 2.903733 16 17 18 19 16 O 0.000000 17 O 2.644591 0.000000 18 H 4.044641 2.968288 0.000000 19 H 4.044649 2.968310 2.107453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546359 0.6269427 0.6197731 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3629390971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104686845897E-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= 56 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 -0.000102855 -0.000010481 0.000217471 2 6 0.000173426 0.000011406 -0.000190332 3 6 0.000368365 -0.000005100 -0.000521894 4 6 0.000368359 0.000005065 -0.000521887 5 6 0.000173419 -0.000011421 -0.000190330 6 6 -0.000102858 0.000010487 0.000217468 7 1 0.000046126 0.000003105 -0.000077473 8 1 -0.000030755 0.000002092 0.000040991 9 1 0.000017595 0.000001488 -0.000022539 10 6 0.000530465 0.000025201 -0.000800452 11 6 0.000530447 -0.000025251 -0.000800425 12 1 0.000017594 -0.000001489 -0.000022539 13 1 -0.000030755 -0.000002090 0.000040991 14 1 0.000046124 -0.000003110 -0.000077469 15 16 -0.000835504 -0.000000105 0.001521819 16 8 -0.001097769 0.000000130 0.000962149 17 8 -0.000172259 0.000000077 0.000373489 18 1 0.000050417 -0.000006174 -0.000074517 19 1 0.000050418 0.000006169 -0.000074520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521819 RMS 0.000380763 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 = 0.004294304 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.59546 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880640 -0.729054 0.492472 2 6 0 1.888730 -1.416517 -0.105220 3 6 0 0.776990 -0.744266 -0.799381 4 6 0 0.776971 0.744208 -0.799428 5 6 0 1.888689 1.416531 -0.105302 6 6 0 2.880619 0.729130 0.492431 7 1 0 -0.195942 -2.553466 -1.387632 8 1 0 3.705985 -1.229118 0.997766 9 1 0 1.871189 -2.506683 -0.104923 10 6 0 -0.184483 -1.472826 -1.392580 11 6 0 -0.184516 1.472706 -1.392680 12 1 0 1.871117 2.506696 -0.105066 13 1 0 3.705948 1.229247 0.997699 14 1 0 -0.196002 2.553346 -1.387800 15 16 0 -1.960588 0.000003 0.609380 16 8 0 -1.531809 0.000075 1.946212 17 8 0 -3.145287 -0.000004 -0.148025 18 1 0 -1.010299 1.052354 -1.950283 19 1 0 -1.010281 -1.052530 -1.950203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346747 0.000000 3 C 2.468697 1.473006 0.000000 4 C 2.874880 2.527185 1.488474 0.000000 5 C 2.438203 2.833048 2.527185 1.473006 0.000000 6 C 1.458184 2.438203 2.874880 2.468697 1.346747 7 H 4.040870 2.698720 2.136782 3.488151 4.663790 8 H 1.089302 2.134037 3.470423 3.962707 3.393932 9 H 2.129750 1.090307 2.187614 3.499706 3.923252 10 C 3.674452 2.441040 1.344289 2.488265 3.781998 11 C 4.218617 3.781998 2.488265 1.344289 2.441040 12 H 3.441840 3.923252 3.499706 2.187614 1.090307 13 H 2.184337 3.393932 3.962707 3.470423 2.134037 14 H 4.875993 4.663790 3.488151 2.136783 2.698720 15 S 4.897212 4.163463 3.167471 3.167461 4.163443 16 O 4.702627 4.232634 3.663725 3.663705 4.232595 17 O 6.103568 5.229690 4.045052 4.045031 5.229657 18 H 4.927462 4.231306 2.783311 2.147965 3.455534 19 H 4.605493 3.455534 2.147965 2.783311 4.231306 6 7 8 9 10 6 C 0.000000 7 H 4.875993 0.000000 8 H 2.184337 4.761203 0.000000 9 H 3.441840 2.433221 2.492904 0.000000 10 C 4.218617 1.080712 4.572624 2.636799 0.000000 11 C 3.674452 4.026192 5.305665 4.660448 2.945532 12 H 2.129750 5.614530 4.305726 5.013378 4.660448 13 H 1.089302 5.934936 2.458364 4.305726 5.305665 14 H 4.040870 5.106813 5.934936 5.614530 4.026192 15 S 4.897202 3.690831 5.811336 4.634244 3.054769 16 O 4.702608 4.406771 5.463053 4.698020 3.890020 17 O 6.103553 4.093339 7.054323 5.608059 3.533339 18 H 4.605493 3.739211 6.011609 4.937112 2.714690 19 H 4.927462 1.797900 5.564609 3.717861 1.081450 11 12 13 14 15 11 C 0.000000 12 H 2.636799 0.000000 13 H 4.572624 2.492904 0.000000 14 H 1.080712 2.433221 4.761203 0.000000 15 S 3.054755 4.634210 5.811321 3.690806 0.000000 16 O 3.889992 4.697956 5.463025 4.406723 1.403913 17 O 3.533299 5.608003 7.054300 4.093277 1.406120 18 H 1.081450 3.717861 5.564609 1.797900 2.926152 19 H 2.714689 4.937112 6.011609 3.739210 2.926153 16 17 18 19 16 O 0.000000 17 O 2.643697 0.000000 18 H 4.069636 2.985593 0.000000 19 H 4.069646 2.985617 2.104885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437301 0.6239521 0.6184229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0593588866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106391888019E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-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= 56 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 -0.000092241 -0.000009826 0.000192242 2 6 0.000161976 0.000011288 -0.000176732 3 6 0.000345125 -0.000005068 -0.000485542 4 6 0.000345114 0.000005035 -0.000485530 5 6 0.000161970 -0.000011302 -0.000176730 6 6 -0.000092246 0.000009829 0.000192242 7 1 0.000043384 0.000002579 -0.000071270 8 1 -0.000028342 0.000001985 0.000036661 9 1 0.000016243 0.000001431 -0.000020519 10 6 0.000499890 0.000021312 -0.000744513 11 6 0.000499876 -0.000021358 -0.000744493 12 1 0.000016243 -0.000001433 -0.000020519 13 1 -0.000028343 -0.000001985 0.000036662 14 1 0.000043384 -0.000002583 -0.000071269 15 16 -0.000793301 -0.000000110 0.001440459 16 8 -0.001047159 0.000000136 0.000906091 17 8 -0.000147965 0.000000072 0.000334019 18 1 0.000048194 -0.000005028 -0.000070627 19 1 0.000048196 0.000005025 -0.000070630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440459 RMS 0.000358233 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 = 0.004380726 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.83978 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.879406 -0.729063 0.495563 2 6 0 1.891136 -1.416533 -0.108108 3 6 0 0.782429 -0.744266 -0.807114 4 6 0 0.782410 0.744207 -0.807160 5 6 0 1.891096 1.416546 -0.108190 6 6 0 2.879384 0.729140 0.495522 7 1 0 -0.187759 -2.553160 -1.401054 8 1 0 3.701982 -1.229104 1.005363 9 1 0 1.874140 -2.506702 -0.108807 10 6 0 -0.176547 -1.472567 -1.404515 11 6 0 -0.176580 1.472446 -1.404615 12 1 0 1.874067 2.506714 -0.108950 13 1 0 3.701945 1.229233 1.005296 14 1 0 -0.187820 2.553039 -1.401222 15 16 0 -1.965372 0.000002 0.617943 16 8 0 -1.544354 0.000077 1.957289 17 8 0 -3.147038 -0.000003 -0.144179 18 1 0 -1.001301 1.051210 -1.963078 19 1 0 -1.001284 -1.051386 -1.962998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346740 0.000000 3 C 2.468706 1.473018 0.000000 4 C 2.874892 2.527201 1.488474 0.000000 5 C 2.438219 2.833079 2.527201 1.473018 0.000000 6 C 1.458203 2.438219 2.874892 2.468706 1.346740 7 H 4.041285 2.699155 2.136849 3.488061 4.663872 8 H 1.089297 2.134036 3.470437 3.962714 3.393932 9 H 2.129747 1.090302 2.187611 3.499712 3.923284 10 C 3.674499 2.441132 1.344226 2.488075 3.781875 11 C 4.218574 3.781875 2.488075 1.344226 2.441132 12 H 3.441860 3.923284 3.499712 2.187611 1.090302 13 H 2.184336 3.393932 3.962714 3.470437 2.134036 14 H 4.876255 4.663872 3.488061 2.136850 2.699155 15 S 4.900856 4.172096 3.183573 3.183563 4.172075 16 O 4.715711 4.251499 3.689158 3.689138 4.251458 17 O 6.104000 5.233646 4.053902 4.053882 5.233612 18 H 4.926883 4.230468 2.782388 2.147562 3.455436 19 H 4.605232 3.455436 2.147562 2.782388 4.230468 6 7 8 9 10 6 C 0.000000 7 H 4.876255 0.000000 8 H 2.184336 4.761729 0.000000 9 H 3.441860 2.433822 2.492918 0.000000 10 C 4.218574 1.080657 4.572721 2.636970 0.000000 11 C 3.674499 4.025622 5.305620 4.660277 2.945012 12 H 2.129747 5.614533 4.305730 5.013416 4.660277 13 H 1.089297 5.935218 2.458337 4.305729 5.305621 14 H 4.041285 5.106198 5.935218 5.614534 4.025622 15 S 4.900846 3.708759 5.812031 4.642584 3.075499 16 O 4.715692 4.431459 5.471845 4.715802 3.916797 17 O 6.103984 4.105566 7.052745 5.612220 3.546929 18 H 4.605232 3.737539 6.011019 4.936113 2.713238 19 H 4.926883 1.798034 5.564482 3.718067 1.081428 11 12 13 14 15 11 C 0.000000 12 H 2.636970 0.000000 13 H 4.572721 2.492918 0.000000 14 H 1.080657 2.433822 4.761729 0.000000 15 S 3.075485 4.642551 5.812017 3.708735 0.000000 16 O 3.916768 4.715737 5.471816 4.431410 1.403959 17 O 3.546889 5.612162 7.052721 4.105503 1.406116 18 H 1.081428 3.718067 5.564482 1.798033 2.948922 19 H 2.713237 4.936113 6.011019 3.737539 2.948922 16 17 18 19 16 O 0.000000 17 O 2.642870 0.000000 18 H 4.095004 3.002936 0.000000 19 H 4.095015 3.002960 2.102596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329796 0.6209606 0.6170425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7567581154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107994048656E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 -0.000082148 -0.000009141 0.000169758 2 6 0.000151591 0.000011028 -0.000164464 3 6 0.000324250 -0.000005071 -0.000452916 4 6 0.000324243 0.000005040 -0.000452905 5 6 0.000151582 -0.000011043 -0.000164460 6 6 -0.000082149 0.000009143 0.000169755 7 1 0.000040979 0.000002155 -0.000065901 8 1 -0.000026069 0.000001880 0.000032826 9 1 0.000015003 0.000001357 -0.000018697 10 6 0.000472860 0.000018247 -0.000695188 11 6 0.000472845 -0.000018290 -0.000695164 12 1 0.000015003 -0.000001359 -0.000018699 13 1 -0.000026069 -0.000001879 0.000032825 14 1 0.000040976 -0.000002160 -0.000065897 15 16 -0.000757407 -0.000000117 0.001368246 16 8 -0.001001580 0.000000136 0.000855740 17 8 -0.000126394 0.000000076 0.000299279 18 1 0.000046242 -0.000004097 -0.000067068 19 1 0.000046243 0.000004092 -0.000067070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368246 RMS 0.000338297 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 = 0.004437464 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.08409 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.878253 -0.729072 0.498467 2 6 0 1.893534 -1.416544 -0.110961 3 6 0 0.787861 -0.744265 -0.814770 4 6 0 0.787842 0.744206 -0.814817 5 6 0 1.893493 1.416557 -0.111043 6 6 0 2.878231 0.729148 0.498426 7 1 0 -0.179554 -2.552890 -1.414247 8 1 0 3.698114 -1.229091 1.012633 9 1 0 1.877038 -2.506715 -0.112563 10 6 0 -0.168580 -1.472344 -1.416361 11 6 0 -0.168614 1.472222 -1.416460 12 1 0 1.876965 2.506727 -0.112706 13 1 0 3.698076 1.229220 1.012565 14 1 0 -0.179615 2.552769 -1.414414 15 16 0 -1.970222 0.000001 0.626578 16 8 0 -1.557087 0.000079 1.968420 17 8 0 -3.148645 -0.000002 -0.140536 18 1 0 -0.992169 1.050189 -1.976001 19 1 0 -0.992150 -1.050367 -1.975922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346734 0.000000 3 C 2.468716 1.473030 0.000000 4 C 2.874904 2.527213 1.488471 0.000000 5 C 2.438232 2.833101 2.527213 1.473030 0.000000 6 C 1.458219 2.438232 2.874904 2.468716 1.346734 7 H 4.041655 2.699543 2.136912 3.487982 4.663944 8 H 1.089292 2.134036 3.470450 3.962720 3.393929 9 H 2.129743 1.090297 2.187609 3.499714 3.923307 10 C 3.674535 2.441208 1.344169 2.487909 3.781765 11 C 4.218534 3.781765 2.487909 1.344169 2.441208 12 H 3.441875 3.923307 3.499714 2.187609 1.090297 13 H 2.184334 3.393929 3.962720 3.470450 2.134036 14 H 4.876489 4.663945 3.487982 2.136912 2.699543 15 S 4.904657 4.180810 3.199756 3.199746 4.180790 16 O 4.729129 4.270531 3.714698 3.714677 4.270489 17 O 6.104372 5.237464 4.062586 4.062565 5.237429 18 H 4.926350 4.229708 2.781552 2.147188 3.455335 19 H 4.604981 3.455335 2.147187 2.781552 4.229707 6 7 8 9 10 6 C 0.000000 7 H 4.876489 0.000000 8 H 2.184334 4.762195 0.000000 9 H 3.441875 2.434356 2.492931 0.000000 10 C 4.218534 1.080604 4.572801 2.637114 0.000000 11 C 3.674535 4.025128 5.305578 4.660127 2.944566 12 H 2.129743 5.614536 4.305730 5.013443 4.660127 13 H 1.089292 5.935470 2.458311 4.305730 5.305578 14 H 4.041655 5.105659 5.935470 5.614536 4.025128 15 S 4.904648 3.726757 5.812894 4.650953 3.096338 16 O 4.729109 4.456196 5.481015 4.733680 3.943694 17 O 6.104356 4.117654 7.051139 5.616216 3.560380 18 H 4.604981 3.736053 6.010474 4.935212 2.711949 19 H 4.926350 1.798157 5.564349 3.718239 1.081407 11 12 13 14 15 11 C 0.000000 12 H 2.637114 0.000000 13 H 4.572800 2.492931 0.000000 14 H 1.080605 2.434356 4.762195 0.000000 15 S 3.096325 4.650921 5.812880 3.726734 0.000000 16 O 3.943663 4.733613 5.480985 4.456144 1.404001 17 O 3.560339 5.616157 7.051115 4.117589 1.406110 18 H 1.081407 3.718239 5.564349 1.798157 2.972020 19 H 2.711949 4.935212 6.010474 3.736053 2.972020 16 17 18 19 16 O 0.000000 17 O 2.642111 0.000000 18 H 4.120719 3.020302 0.000000 19 H 4.120731 3.020328 2.100556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223921 0.6179680 0.6156310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4552283813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109505159447E-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=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 -0.000072820 -0.000008476 0.000149979 2 6 0.000142349 0.000010698 -0.000153655 3 6 0.000305652 -0.000005114 -0.000423871 4 6 0.000305645 0.000005082 -0.000423865 5 6 0.000142345 -0.000010711 -0.000153656 6 6 -0.000072826 0.000008478 0.000149982 7 1 0.000038843 0.000001816 -0.000061222 8 1 -0.000023972 0.000001772 0.000029458 9 1 0.000013894 0.000001278 -0.000017091 10 6 0.000448886 0.000015836 -0.000651589 11 6 0.000448867 -0.000015877 -0.000651562 12 1 0.000013893 -0.000001279 -0.000017090 13 1 -0.000023973 -0.000001771 0.000029459 14 1 0.000038842 -0.000001819 -0.000061219 15 16 -0.000726232 -0.000000123 0.001303722 16 8 -0.000960974 0.000000139 0.000810571 17 8 -0.000107445 0.000000076 0.000269225 18 1 0.000044511 -0.000003338 -0.000063787 19 1 0.000044514 0.000003335 -0.000063790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303722 RMS 0.000320653 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 = 0.004476150 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.32840 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.877185 -0.729079 0.501186 2 6 0 1.895924 -1.416551 -0.113780 3 6 0 0.793286 -0.744263 -0.822349 4 6 0 0.793267 0.744203 -0.822396 5 6 0 1.895883 1.416564 -0.113862 6 6 0 2.877163 0.729155 0.501145 7 1 0 -0.171330 -2.552654 -1.427225 8 1 0 3.694383 -1.229079 1.019581 9 1 0 1.879886 -2.506723 -0.116194 10 6 0 -0.160586 -1.472152 -1.428116 11 6 0 -0.160620 1.472030 -1.428215 12 1 0 1.879813 2.506735 -0.116337 13 1 0 3.694346 1.229209 1.019514 14 1 0 -0.171391 2.552531 -1.427391 15 16 0 -1.975136 0.000000 0.635279 16 8 0 -1.570006 0.000081 1.979597 17 8 0 -3.150114 -0.000001 -0.137085 18 1 0 -0.982909 1.049279 -1.989036 19 1 0 -0.982890 -1.049457 -1.988958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346728 0.000000 3 C 2.468727 1.473042 0.000000 4 C 2.874916 2.527221 1.488465 0.000000 5 C 2.438241 2.833115 2.527221 1.473042 0.000000 6 C 1.458234 2.438241 2.874916 2.468727 1.346728 7 H 4.041985 2.699889 2.136969 3.487912 4.664009 8 H 1.089287 2.134037 3.470464 3.962726 3.393924 9 H 2.129738 1.090293 2.187607 3.499712 3.923321 10 C 3.674564 2.441271 1.344116 2.487762 3.781667 11 C 4.218498 3.781667 2.487762 1.344116 2.441271 12 H 3.441886 3.923321 3.499712 2.187607 1.090293 13 H 2.184332 3.393925 3.962726 3.470464 2.134037 14 H 4.876699 4.664009 3.487912 2.136969 2.699889 15 S 4.908620 4.189607 3.216017 3.216007 4.189588 16 O 4.742876 4.289725 3.740334 3.740312 4.289683 17 O 6.104693 5.241150 4.071107 4.071086 5.241114 18 H 4.925860 4.229017 2.780795 2.146840 3.455231 19 H 4.604741 3.455231 2.146840 2.780795 4.229017 6 7 8 9 10 6 C 0.000000 7 H 4.876699 0.000000 8 H 2.184332 4.762610 0.000000 9 H 3.441886 2.434831 2.492942 0.000000 10 C 4.218498 1.080556 4.572866 2.637234 0.000000 11 C 3.674564 4.024698 5.305539 4.659994 2.944182 12 H 2.129738 5.614538 4.305727 5.013459 4.659994 13 H 1.089287 5.935694 2.458287 4.305727 5.305539 14 H 4.041985 5.105185 5.935694 5.614538 4.024698 15 S 4.908611 3.744821 5.813929 4.659353 3.117278 16 O 4.742856 4.480981 5.490561 4.751648 3.970698 17 O 6.104677 4.129607 7.049515 5.620053 3.573691 18 H 4.604742 3.734731 6.009972 4.934399 2.710805 19 H 4.925860 1.798270 5.564213 3.718381 1.081387 11 12 13 14 15 11 C 0.000000 12 H 2.637235 0.000000 13 H 4.572865 2.492942 0.000000 14 H 1.080556 2.434831 4.762610 0.000000 15 S 3.117266 4.659322 5.813915 3.744799 0.000000 16 O 3.970665 4.751580 5.490530 4.480926 1.404038 17 O 3.573649 5.619993 7.049490 4.129540 1.406101 18 H 1.081387 3.718381 5.564213 1.798270 2.995418 19 H 2.710804 4.934399 6.009972 3.734730 2.995418 16 17 18 19 16 O 0.000000 17 O 2.641417 0.000000 18 H 4.146752 3.037679 0.000000 19 H 4.146766 3.037705 2.098737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119746 0.6149746 0.6141875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1548720347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110935751982E-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=2.54D-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 -0.000064391 -0.000007862 0.000132723 2 6 0.000134246 0.000010317 -0.000144252 3 6 0.000289164 -0.000005146 -0.000398159 4 6 0.000289158 0.000005118 -0.000398148 5 6 0.000134239 -0.000010331 -0.000144248 6 6 -0.000064394 0.000007863 0.000132721 7 1 0.000036941 0.000001542 -0.000057123 8 1 -0.000022084 0.000001673 0.000026530 9 1 0.000012921 0.000001201 -0.000015700 10 6 0.000427546 0.000013943 -0.000612959 11 6 0.000427526 -0.000013982 -0.000612931 12 1 0.000012920 -0.000001203 -0.000015700 13 1 -0.000022084 -0.000001673 0.000026528 14 1 0.000036937 -0.000001546 -0.000057120 15 16 -0.000698680 -0.000000132 0.001245794 16 8 -0.000924992 0.000000141 0.000770000 17 8 -0.000090904 0.000000079 0.000243555 18 1 0.000042965 -0.000002723 -0.000060754 19 1 0.000042967 0.000002718 -0.000060757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245794 RMS 0.000305018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004509728 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.57271 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876202 -0.729085 0.503730 2 6 0 1.898309 -1.416555 -0.116569 3 6 0 0.798703 -0.744259 -0.829852 4 6 0 0.798684 0.744198 -0.829898 5 6 0 1.898268 1.416568 -0.116651 6 6 0 2.876180 0.729161 0.503689 7 1 0 -0.163089 -2.552446 -1.439998 8 1 0 3.690790 -1.229068 1.026224 9 1 0 1.882689 -2.506728 -0.119712 10 6 0 -0.152568 -1.471987 -1.439781 11 6 0 -0.152602 1.471864 -1.439879 12 1 0 1.882615 2.506739 -0.119855 13 1 0 3.690752 1.229198 1.026156 14 1 0 -0.163151 2.552323 -1.440164 15 16 0 -1.980111 -0.000001 0.644038 16 8 0 -1.583106 0.000083 1.990812 17 8 0 -3.151453 0.000000 -0.133810 18 1 0 -0.973534 1.048466 -2.002163 19 1 0 -0.973514 -1.048645 -2.002086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346723 0.000000 3 C 2.468739 1.473053 0.000000 4 C 2.874928 2.527225 1.488457 0.000000 5 C 2.438248 2.833123 2.527225 1.473053 0.000000 6 C 1.458247 2.438248 2.874928 2.468739 1.346723 7 H 4.042279 2.700199 2.137022 3.487850 4.664066 8 H 1.089282 2.134037 3.470478 3.962732 3.393919 9 H 2.129733 1.090289 2.187606 3.499707 3.923327 10 C 3.674586 2.441322 1.344068 2.487633 3.781580 11 C 4.218465 3.781580 2.487633 1.344068 2.441322 12 H 3.441894 3.923327 3.499707 2.187606 1.090289 13 H 2.184329 3.393919 3.962732 3.470478 2.134037 14 H 4.876887 4.664066 3.487850 2.137023 2.700199 15 S 4.912742 4.198487 3.232350 3.232340 4.198469 16 O 4.756945 4.309079 3.766059 3.766037 4.309036 17 O 6.104969 5.244713 4.079477 4.079455 5.244677 18 H 4.925409 4.228389 2.780108 2.146518 3.455126 19 H 4.604514 3.455126 2.146518 2.780108 4.228389 6 7 8 9 10 6 C 0.000000 7 H 4.876887 0.000000 8 H 2.184329 4.762979 0.000000 9 H 3.441894 2.435253 2.492953 0.000000 10 C 4.218465 1.080510 4.572919 2.637335 0.000000 11 C 3.674586 4.024324 5.305502 4.659876 2.943851 12 H 2.129733 5.614539 4.305722 5.013467 4.659876 13 H 1.089282 5.935894 2.458265 4.305722 5.305502 14 H 4.042279 5.104768 5.935894 5.614539 4.024324 15 S 4.912733 3.762945 5.815135 4.667785 3.138306 16 O 4.756924 4.505808 5.500474 4.769710 3.997799 17 O 6.104952 4.141428 7.047877 5.623741 3.586867 18 H 4.604514 3.733553 6.009509 4.933663 2.709787 19 H 4.925409 1.798373 5.564076 3.718499 1.081369 11 12 13 14 15 11 C 0.000000 12 H 2.637336 0.000000 13 H 4.572919 2.492953 0.000000 14 H 1.080510 2.435253 4.762979 0.000000 15 S 3.138294 4.667755 5.815121 3.762924 0.000000 16 O 3.997764 4.769639 5.500442 4.505751 1.404070 17 O 3.586824 5.623680 7.047852 4.141359 1.406090 18 H 1.081369 3.718499 5.564076 1.798373 3.019083 19 H 2.709786 4.933663 6.009509 3.733552 3.019083 16 17 18 19 16 O 0.000000 17 O 2.640782 0.000000 18 H 4.173073 3.055054 0.000000 19 H 4.173088 3.055082 2.097111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017330 0.6127119 0.6119808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8557981360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112295070497E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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 -0.000056898 -0.000007291 0.000117760 2 6 0.000127181 0.000009935 -0.000136151 3 6 0.000274603 -0.000005182 -0.000375458 4 6 0.000274596 0.000005152 -0.000375449 5 6 0.000127175 -0.000009947 -0.000136151 6 6 -0.000056901 0.000007291 0.000117760 7 1 0.000035237 0.000001321 -0.000053525 8 1 -0.000020397 0.000001580 0.000023994 9 1 0.000012076 0.000001130 -0.000014507 10 6 0.000408452 0.000012451 -0.000578615 11 6 0.000408430 -0.000012488 -0.000578586 12 1 0.000012075 -0.000001132 -0.000014506 13 1 -0.000020398 -0.000001579 0.000023995 14 1 0.000035236 -0.000001324 -0.000053522 15 16 -0.000673955 -0.000000141 0.001193568 16 8 -0.000893120 0.000000144 0.000733470 17 8 -0.000076525 0.000000082 0.000221798 18 1 0.000041566 -0.000002223 -0.000057936 19 1 0.000041569 0.000002220 -0.000057939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193568 RMS 0.000291122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542172 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.81702 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.875301 -0.729091 0.506108 2 6 0 1.900693 -1.416556 -0.119334 3 6 0 0.804116 -0.744254 -0.837282 4 6 0 0.804096 0.744193 -0.837328 5 6 0 1.900652 1.416568 -0.119415 6 6 0 2.875280 0.729167 0.506067 7 1 0 -0.154838 -2.552262 -1.452577 8 1 0 3.687326 -1.229057 1.032580 9 1 0 1.885452 -2.506728 -0.123129 10 6 0 -0.144529 -1.471845 -1.451353 11 6 0 -0.144563 1.471721 -1.451450 12 1 0 1.885378 2.506740 -0.123272 13 1 0 3.687289 1.229188 1.032512 14 1 0 -0.154901 2.552138 -1.452741 15 16 0 -1.985144 -0.000002 0.652848 16 8 0 -1.596383 0.000085 2.002056 17 8 0 -3.152669 0.000001 -0.130695 18 1 0 -0.964054 1.047738 -2.015361 19 1 0 -0.964035 -1.047918 -2.015284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.468752 1.473065 0.000000 4 C 2.874939 2.527227 1.488447 0.000000 5 C 2.438252 2.833125 2.527227 1.473065 0.000000 6 C 1.458258 2.438252 2.874939 2.468752 1.346718 7 H 4.042542 2.700476 2.137072 3.487794 4.664116 8 H 1.089277 2.134039 3.470492 3.962737 3.393912 9 H 2.129727 1.090285 2.187605 3.499700 3.923328 10 C 3.674604 2.441365 1.344024 2.487517 3.781502 11 C 4.218435 3.781502 2.487517 1.344024 2.441365 12 H 3.441898 3.923328 3.499700 2.187605 1.090285 13 H 2.184326 3.393912 3.962737 3.470492 2.134039 14 H 4.877056 4.664116 3.487794 2.137072 2.700476 15 S 4.917015 4.207448 3.248749 3.248740 4.207430 16 O 4.771323 4.328592 3.791870 3.791846 4.328547 17 O 6.105204 5.248164 4.087704 4.087682 5.248127 18 H 4.924995 4.227817 2.779484 2.146220 3.455023 19 H 4.604299 3.455023 2.146219 2.779484 4.227817 6 7 8 9 10 6 C 0.000000 7 H 4.877056 0.000000 8 H 2.184326 4.763308 0.000000 9 H 3.441898 2.435629 2.492962 0.000000 10 C 4.218435 1.080467 4.572962 2.637420 0.000000 11 C 3.674604 4.023997 5.305468 4.659770 2.943566 12 H 2.129727 5.614538 4.305716 5.013468 4.659770 13 H 1.089277 5.936074 2.458245 4.305716 5.305468 14 H 4.042542 5.104400 5.936074 5.614538 4.023997 15 S 4.917006 3.781120 5.816502 4.676252 3.159407 16 O 4.771301 4.530675 5.510741 4.787870 4.024984 17 O 6.105187 4.153120 7.046228 5.627292 3.599913 18 H 4.604299 3.732500 6.009083 4.932997 2.708879 19 H 4.924995 1.798469 5.563941 3.718595 1.081352 11 12 13 14 15 11 C 0.000000 12 H 2.637420 0.000000 13 H 4.572962 2.492962 0.000000 14 H 1.080467 2.435629 4.763308 0.000000 15 S 3.159395 4.676223 5.816489 3.781100 0.000000 16 O 4.024947 4.787797 5.510708 4.530615 1.404100 17 O 3.599868 5.627229 7.046202 4.153050 1.406077 18 H 1.081352 3.718595 5.563941 1.798468 3.042979 19 H 2.708878 4.932996 6.009083 3.732500 3.042979 16 17 18 19 16 O 0.000000 17 O 2.640199 0.000000 18 H 4.199649 3.072418 0.000000 19 H 4.199666 3.072447 2.095656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916719 0.6112042 0.6089875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5581152462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113591107567E-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=6.36D-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 -0.000050332 -0.000006805 0.000104803 2 6 0.000121060 0.000009563 -0.000129163 3 6 0.000261706 -0.000005202 -0.000355398 4 6 0.000261701 0.000005177 -0.000355390 5 6 0.000121053 -0.000009575 -0.000129159 6 6 -0.000050336 0.000006804 0.000104803 7 1 0.000033699 0.000001143 -0.000050343 8 1 -0.000018909 0.000001497 0.000021801 9 1 0.000011348 0.000001066 -0.000013499 10 6 0.000391292 0.000011279 -0.000547968 11 6 0.000391270 -0.000011314 -0.000547938 12 1 0.000011348 -0.000001068 -0.000013498 13 1 -0.000018909 -0.000001496 0.000021799 14 1 0.000033696 -0.000001146 -0.000050340 15 16 -0.000651476 -0.000000154 0.001146274 16 8 -0.000864798 0.000000150 0.000700399 17 8 -0.000063994 0.000000085 0.000203457 18 1 0.000040289 -0.000001819 -0.000055318 19 1 0.000040292 0.000001815 -0.000055322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146274 RMS 0.000278715 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 = 0.004590135 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.06133 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.874478 -0.729095 0.508332 2 6 0 1.903078 -1.416555 -0.122079 3 6 0 0.809525 -0.744248 -0.844644 4 6 0 0.809506 0.744187 -0.844689 5 6 0 1.903037 1.416567 -0.122161 6 6 0 2.874456 0.729172 0.508291 7 1 0 -0.146582 -2.552099 -1.464969 8 1 0 3.683985 -1.229048 1.038670 9 1 0 1.888183 -2.506726 -0.126462 10 6 0 -0.136474 -1.471722 -1.462833 11 6 0 -0.136509 1.471597 -1.462930 12 1 0 1.888109 2.506737 -0.126605 13 1 0 3.683947 1.229178 1.038602 14 1 0 -0.146645 2.551974 -1.465133 15 16 0 -1.990228 -0.000003 0.661702 16 8 0 -1.609836 0.000087 2.013321 17 8 0 -3.153770 0.000003 -0.127721 18 1 0 -0.954483 1.047084 -2.028609 19 1 0 -0.954463 -1.047265 -2.028533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346714 0.000000 3 C 2.468765 1.473076 0.000000 4 C 2.874950 2.527226 1.488435 0.000000 5 C 2.438255 2.833122 2.527226 1.473076 0.000000 6 C 1.458267 2.438255 2.874950 2.468765 1.346714 7 H 4.042779 2.700726 2.137117 3.487743 4.664159 8 H 1.089271 2.134040 3.470507 3.962742 3.393904 9 H 2.129721 1.090281 2.187605 3.499689 3.923323 10 C 3.674618 2.441400 1.343983 2.487414 3.781430 11 C 4.218407 3.781430 2.487414 1.343983 2.441400 12 H 3.441900 3.923323 3.499689 2.187605 1.090281 13 H 2.184322 3.393904 3.962742 3.470507 2.134040 14 H 4.877209 4.664159 3.487743 2.137117 2.700726 15 S 4.921429 4.216487 3.265210 3.265202 4.216471 16 O 4.785997 4.348261 3.817762 3.817738 4.348215 17 O 6.105401 5.251512 4.095803 4.095780 5.251474 18 H 4.924614 4.227296 2.778916 2.145943 3.454922 19 H 4.604097 3.454921 2.145942 2.778915 4.227295 6 7 8 9 10 6 C 0.000000 7 H 4.877209 0.000000 8 H 2.184322 4.763603 0.000000 9 H 3.441900 2.435965 2.492970 0.000000 10 C 4.218407 1.080427 4.572998 2.637490 0.000000 11 C 3.674618 4.023709 5.305436 4.659675 2.943319 12 H 2.129721 5.614535 4.305708 5.013463 4.659675 13 H 1.089271 5.936235 2.458226 4.305708 5.305436 14 H 4.042779 5.104073 5.936235 5.614536 4.023709 15 S 4.921421 3.799337 5.818020 4.684756 3.180567 16 O 4.785975 4.555576 5.521346 4.806134 4.052242 17 O 6.105384 4.164690 7.044567 5.630718 3.612835 18 H 4.604097 3.731557 6.008691 4.932391 2.708067 19 H 4.924614 1.798556 5.563810 3.718674 1.081335 11 12 13 14 15 11 C 0.000000 12 H 2.637490 0.000000 13 H 4.572998 2.492970 0.000000 14 H 1.080427 2.435965 4.763603 0.000000 15 S 3.180557 4.684728 5.818007 3.799318 0.000000 16 O 4.052203 4.806058 5.521312 4.555513 1.404127 17 O 3.612788 5.630654 7.044541 4.164617 1.406065 18 H 1.081336 3.718674 5.563810 1.798556 3.067072 19 H 2.708066 4.932390 6.008690 3.731556 3.067072 16 17 18 19 16 O 0.000000 17 O 2.639658 0.000000 18 H 4.226451 3.089760 0.000000 19 H 4.226470 3.089791 2.094349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817944 0.6096651 0.6059957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2619294130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114830666830E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-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= 56 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 -0.000044630 -0.000006365 0.000093600 2 6 0.000115724 0.000009210 -0.000123157 3 6 0.000250275 -0.000005202 -0.000337604 4 6 0.000250268 0.000005175 -0.000337594 5 6 0.000115719 -0.000009222 -0.000123156 6 6 -0.000044633 0.000006364 0.000093600 7 1 0.000032305 0.000000999 -0.000047517 8 1 -0.000017604 0.000001420 0.000019897 9 1 0.000010725 0.000001012 -0.000012643 10 6 0.000375735 0.000010353 -0.000520459 11 6 0.000375710 -0.000010387 -0.000520427 12 1 0.000010724 -0.000001014 -0.000012642 13 1 -0.000017605 -0.000001419 0.000019898 14 1 0.000032303 -0.000001002 -0.000047512 15 16 -0.000630773 -0.000000165 0.001103211 16 8 -0.000839433 0.000000150 0.000670264 17 8 -0.000053032 0.000000093 0.000187995 18 1 0.000039110 -0.000001488 -0.000052874 19 1 0.000039112 0.000001486 -0.000052877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103211 RMS 0.000267564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653654 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30564 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.873726 -0.729099 0.510414 2 6 0 1.905468 -1.416552 -0.124812 3 6 0 0.814934 -0.744241 -0.851943 4 6 0 0.814914 0.744179 -0.851989 5 6 0 1.905426 1.416563 -0.124893 6 6 0 2.873704 0.729176 0.510373 7 1 0 -0.138323 -2.551954 -1.477185 8 1 0 3.680756 -1.229039 1.044516 9 1 0 1.890889 -2.506721 -0.129725 10 6 0 -0.128406 -1.471614 -1.474220 11 6 0 -0.128442 1.471488 -1.474316 12 1 0 1.890815 2.506732 -0.129868 13 1 0 3.680718 1.229169 1.044448 14 1 0 -0.138387 2.551828 -1.477348 15 16 0 -1.995357 -0.000005 0.670593 16 8 0 -1.623459 0.000090 2.024601 17 8 0 -3.154763 0.000004 -0.124870 18 1 0 -0.944833 1.046494 -2.041889 19 1 0 -0.944812 -1.046676 -2.041814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.468780 1.473087 0.000000 4 C 2.874961 2.527222 1.488420 0.000000 5 C 2.438255 2.833115 2.527222 1.473087 0.000000 6 C 1.458275 2.438255 2.874961 2.468780 1.346710 7 H 4.042993 2.700950 2.137159 3.487696 4.664197 8 H 1.089266 2.134042 3.470522 3.962747 3.393895 9 H 2.129715 1.090278 2.187605 3.499677 3.923314 10 C 3.674629 2.441430 1.343946 2.487321 3.781366 11 C 4.218383 3.781366 2.487321 1.343946 2.441430 12 H 3.441901 3.923314 3.499677 2.187605 1.090278 13 H 2.184318 3.393895 3.962747 3.470522 2.134042 14 H 4.877346 4.664197 3.487696 2.137160 2.700950 15 S 4.925973 4.225602 3.281728 3.281720 4.225586 16 O 4.800953 4.368086 3.843735 3.843709 4.368038 17 O 6.105560 5.254766 4.103783 4.103759 5.254727 18 H 4.924264 4.226818 2.778396 2.145686 3.454823 19 H 4.603907 3.454823 2.145685 2.778395 4.226818 6 7 8 9 10 6 C 0.000000 7 H 4.877346 0.000000 8 H 2.184318 4.763869 0.000000 9 H 3.441901 2.436267 2.492977 0.000000 10 C 4.218383 1.080389 4.573029 2.637550 0.000000 11 C 3.674629 4.023455 5.305407 4.659589 2.943102 12 H 2.129715 5.614532 4.305699 5.013453 4.659589 13 H 1.089266 5.936379 2.458208 4.305699 5.305407 14 H 4.042993 5.103781 5.936379 5.614532 4.023455 15 S 4.925966 3.817587 5.819674 4.693298 3.201775 16 O 4.800930 4.580509 5.532270 4.824507 4.079564 17 O 6.105542 4.176141 7.042892 5.634031 3.625637 18 H 4.603907 3.730707 6.008329 4.931838 2.707336 19 H 4.924264 1.798636 5.563683 3.718739 1.081320 11 12 13 14 15 11 C 0.000000 12 H 2.637550 0.000000 13 H 4.573028 2.492977 0.000000 14 H 1.080389 2.436267 4.763869 0.000000 15 S 3.201765 4.693272 5.819662 3.817569 0.000000 16 O 4.079523 4.824428 5.532235 4.580442 1.404154 17 O 3.625588 5.633966 7.042865 4.176066 1.406052 18 H 1.081320 3.718739 5.563683 1.798636 3.091330 19 H 2.707335 4.931838 6.008329 3.730706 3.091329 16 17 18 19 16 O 0.000000 17 O 2.639151 0.000000 18 H 4.253450 3.107072 0.000000 19 H 4.253471 3.107105 2.093170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721024 0.6080952 0.6030066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9673420438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116019448470E-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=6.38D-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= 56 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 -0.000039710 -0.000006007 0.000083869 2 6 0.000111062 0.000008886 -0.000117942 3 6 0.000240039 -0.000005191 -0.000321720 4 6 0.000240033 0.000005168 -0.000321708 5 6 0.000111055 -0.000008897 -0.000117937 6 6 -0.000039712 0.000006005 0.000083868 7 1 0.000031026 0.000000884 -0.000044986 8 1 -0.000016463 0.000001357 0.000018240 9 1 0.000010187 0.000000965 -0.000011918 10 6 0.000361522 0.000009618 -0.000495588 11 6 0.000361496 -0.000009649 -0.000495555 12 1 0.000010187 -0.000000966 -0.000011918 13 1 -0.000016462 -0.000001357 0.000018239 14 1 0.000031023 -0.000000887 -0.000044983 15 16 -0.000611467 -0.000000178 0.001063737 16 8 -0.000816473 0.000000156 0.000642569 17 8 -0.000043353 0.000000098 0.000174907 18 1 0.000038004 -0.000001225 -0.000050584 19 1 0.000038007 0.000001221 -0.000050588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063737 RMS 0.000257453 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 = 0.004738504 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54996 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.873040 -0.729103 0.512365 2 6 0 1.907864 -1.416547 -0.127537 3 6 0 0.820343 -0.744234 -0.859186 4 6 0 0.820323 0.744171 -0.859231 5 6 0 1.907823 1.416558 -0.127618 6 6 0 2.873018 0.729179 0.512324 7 1 0 -0.130068 -2.551822 -1.489234 8 1 0 3.677627 -1.229030 1.050140 9 1 0 1.893577 -2.506714 -0.132932 10 6 0 -0.120330 -1.471518 -1.485516 11 6 0 -0.120366 1.471392 -1.485611 12 1 0 1.893503 2.506725 -0.133074 13 1 0 3.677589 1.229161 1.050072 14 1 0 -0.130133 2.551696 -1.489395 15 16 0 -2.000525 -0.000006 0.679515 16 8 0 -1.637248 0.000093 2.035889 17 8 0 -3.155653 0.000006 -0.122127 18 1 0 -0.935115 1.045959 -2.055185 19 1 0 -0.935093 -1.046141 -2.055111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.468794 1.473098 0.000000 4 C 2.874971 2.527216 1.488404 0.000000 5 C 2.438255 2.833105 2.527217 1.473098 0.000000 6 C 1.458282 2.438255 2.874971 2.468794 1.346707 7 H 4.043187 2.701154 2.137199 3.487652 4.664229 8 H 1.089261 2.134044 3.470536 3.962752 3.393886 9 H 2.129709 1.090275 2.187605 3.499663 3.923302 10 C 3.674639 2.441454 1.343912 2.487235 3.781306 11 C 4.218361 3.781306 2.487235 1.343912 2.441454 12 H 3.441899 3.923302 3.499663 2.187605 1.090275 13 H 2.184314 3.393886 3.962752 3.470536 2.134044 14 H 4.877472 4.664229 3.487652 2.137199 2.701154 15 S 4.930635 4.234788 3.298299 3.298291 4.234773 16 O 4.816176 4.388064 3.869785 3.869759 4.388014 17 O 6.105680 5.257933 4.111654 4.111629 5.257893 18 H 4.923941 4.226380 2.777919 2.145447 3.454728 19 H 4.603729 3.454728 2.145447 2.777919 4.226380 6 7 8 9 10 6 C 0.000000 7 H 4.877472 0.000000 8 H 2.184314 4.764109 0.000000 9 H 3.441899 2.436540 2.492984 0.000000 10 C 4.218361 1.080354 4.573054 2.637600 0.000000 11 C 3.674639 4.023228 5.305381 4.659511 2.942910 12 H 2.129709 5.614526 4.305690 5.013440 4.659511 13 H 1.089261 5.936511 2.458192 4.305690 5.305381 14 H 4.043187 5.103518 5.936511 5.614526 4.023228 15 S 4.930628 3.835863 5.821450 4.701881 3.223017 16 O 4.816152 4.605470 5.543496 4.842994 4.106942 17 O 6.105662 4.187478 7.041198 5.637241 3.638324 18 H 4.603729 3.729937 6.007995 4.931332 2.706675 19 H 4.923941 1.798710 5.563561 3.718793 1.081306 11 12 13 14 15 11 C 0.000000 12 H 2.637600 0.000000 13 H 4.573054 2.492984 0.000000 14 H 1.080354 2.436540 4.764109 0.000000 15 S 3.223008 4.701857 5.821439 3.835847 0.000000 16 O 4.106898 4.842913 5.543460 4.605399 1.404180 17 O 3.638273 5.637174 7.041170 4.187400 1.406041 18 H 1.081306 3.718793 5.563562 1.798710 3.115722 19 H 2.706674 4.931332 6.007994 3.729936 3.115721 16 17 18 19 16 O 0.000000 17 O 2.638672 0.000000 18 H 4.280620 3.124343 0.000000 19 H 4.280643 3.124378 2.092100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625966 0.6064954 0.6000214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6744514196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117162129847E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-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 -0.000035467 -0.000005680 0.000075383 2 6 0.000106923 0.000008592 -0.000113385 3 6 0.000230806 -0.000005163 -0.000307403 4 6 0.000230800 0.000005138 -0.000307395 5 6 0.000106917 -0.000008603 -0.000113381 6 6 -0.000035469 0.000005679 0.000075382 7 1 0.000029840 0.000000791 -0.000042698 8 1 -0.000015463 0.000001297 0.000016784 9 1 0.000009720 0.000000924 -0.000011301 10 6 0.000348379 0.000009034 -0.000472899 11 6 0.000348351 -0.000009064 -0.000472862 12 1 0.000009718 -0.000000925 -0.000011300 13 1 -0.000015464 -0.000001296 0.000016785 14 1 0.000029838 -0.000000793 -0.000042693 15 16 -0.000593217 -0.000000194 0.001027231 16 8 -0.000795415 0.000000163 0.000616875 17 8 -0.000034707 0.000000104 0.000163744 18 1 0.000036954 -0.000001009 -0.000048432 19 1 0.000036957 0.000001006 -0.000048435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027231 RMS 0.000248188 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 = 0.004843299 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79427 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872413 -0.729106 0.514197 2 6 0 1.910269 -1.416541 -0.130259 3 6 0 0.825755 -0.744225 -0.866377 4 6 0 0.825735 0.744162 -0.866422 5 6 0 1.910227 1.416552 -0.130340 6 6 0 2.872391 0.729182 0.514155 7 1 0 -0.121819 -2.551702 -1.501122 8 1 0 3.674589 -1.229022 1.055561 9 1 0 1.896252 -2.506706 -0.136095 10 6 0 -0.112248 -1.471433 -1.496720 11 6 0 -0.112285 1.471306 -1.496814 12 1 0 1.896178 2.506717 -0.136238 13 1 0 3.674551 1.229153 1.055493 14 1 0 -0.121885 2.551575 -1.501282 15 16 0 -2.005727 -0.000008 0.688463 16 8 0 -1.651201 0.000096 2.047180 17 8 0 -3.156445 0.000008 -0.119479 18 1 0 -0.925339 1.045470 -2.068479 19 1 0 -0.925317 -1.045653 -2.068406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.468809 1.473108 0.000000 4 C 2.874981 2.527209 1.488387 0.000000 5 C 2.438253 2.833093 2.527209 1.473108 0.000000 6 C 1.458288 2.438253 2.874981 2.468809 1.346704 7 H 4.043364 2.701340 2.137235 3.487610 4.664257 8 H 1.089256 2.134047 3.470551 3.962757 3.393876 9 H 2.129703 1.090271 2.187605 3.499647 3.923287 10 C 3.674648 2.441476 1.343880 2.487156 3.781250 11 C 4.218340 3.781250 2.487156 1.343880 2.441476 12 H 3.441896 3.923287 3.499647 2.187605 1.090271 13 H 2.184309 3.393876 3.962757 3.470551 2.134047 14 H 4.877586 4.664257 3.487610 2.137235 2.701340 15 S 4.935403 4.244042 3.314917 3.314910 4.244028 16 O 4.831652 4.408194 3.895913 3.895885 4.408142 17 O 6.105758 5.261018 4.119424 4.119398 5.260977 18 H 4.923643 4.225975 2.777479 2.145225 3.454638 19 H 4.603563 3.454637 2.145224 2.777479 4.225975 6 7 8 9 10 6 C 0.000000 7 H 4.877586 0.000000 8 H 2.184309 4.764328 0.000000 9 H 3.441896 2.436788 2.492991 0.000000 10 C 4.218341 1.080321 4.573077 2.637644 0.000000 11 C 3.674648 4.023022 5.305356 4.659437 2.942738 12 H 2.129703 5.614519 4.305680 5.013423 4.659437 13 H 1.089256 5.936630 2.458176 4.305680 5.305356 14 H 4.043364 5.103278 5.936630 5.614519 4.023022 15 S 4.935396 3.854159 5.823334 4.710507 3.244284 16 O 4.831627 4.630457 5.555005 4.861602 4.134368 17 O 6.105739 4.198704 7.039478 5.640358 3.650899 18 H 4.603563 3.729234 6.007685 4.930866 2.706072 19 H 4.923642 1.798778 5.563446 3.718838 1.081293 11 12 13 14 15 11 C 0.000000 12 H 2.637644 0.000000 13 H 4.573077 2.492991 0.000000 14 H 1.080321 2.436788 4.764328 0.000000 15 S 3.244275 4.710484 5.823324 3.854144 0.000000 16 O 4.134322 4.861518 5.554967 4.630382 1.404208 17 O 3.650846 5.640289 7.039450 4.198622 1.406031 18 H 1.081293 3.718838 5.563446 1.798778 3.140222 19 H 2.706071 4.930866 6.007685 3.729234 3.140221 16 17 18 19 16 O 0.000000 17 O 2.638214 0.000000 18 H 4.307938 3.141563 0.000000 19 H 4.307963 3.141600 2.091124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532773 0.6048669 0.5970412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3833486845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118262484184E-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=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031823 -0.000005421 0.000067910 2 6 0.000103226 0.000008324 -0.000109338 3 6 0.000222332 -0.000005137 -0.000294349 4 6 0.000222325 0.000005113 -0.000294336 5 6 0.000103218 -0.000008333 -0.000109331 6 6 -0.000031826 0.000005419 0.000067909 7 1 0.000028734 0.000000717 -0.000040618 8 1 -0.000014585 0.000001246 0.000015495 9 1 0.000009314 0.000000889 -0.000010769 10 6 0.000336097 0.000008569 -0.000451984 11 6 0.000336069 -0.000008597 -0.000451949 12 1 0.000009313 -0.000000890 -0.000010770 13 1 -0.000014585 -0.000001246 0.000015494 14 1 0.000028730 -0.000000720 -0.000040614 15 16 -0.000575732 -0.000000210 0.000993139 16 8 -0.000775823 0.000000171 0.000592771 17 8 -0.000026864 0.000000109 0.000154110 18 1 0.000035938 -0.000000833 -0.000046383 19 1 0.000035941 0.000000830 -0.000046387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993139 RMS 0.000239596 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 = 0.004971905 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03859 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871840 -0.729108 0.515917 2 6 0 1.912684 -1.416534 -0.132983 3 6 0 0.831171 -0.744216 -0.873520 4 6 0 0.831150 0.744152 -0.873565 5 6 0 1.912642 1.416544 -0.133065 6 6 0 2.871818 0.729185 0.515876 7 1 0 -0.113579 -2.551592 -1.512860 8 1 0 3.671632 -1.229015 1.060796 9 1 0 1.898921 -2.506697 -0.139227 10 6 0 -0.104164 -1.471355 -1.507834 11 6 0 -0.104201 1.471227 -1.507927 12 1 0 1.898846 2.506707 -0.139370 13 1 0 3.671594 1.229146 1.060728 14 1 0 -0.113646 2.551464 -1.513019 15 16 0 -2.010955 -0.000010 0.697435 16 8 0 -1.665314 0.000099 2.058469 17 8 0 -3.157138 0.000010 -0.116915 18 1 0 -0.915518 1.045021 -2.081758 19 1 0 -0.915495 -1.045205 -2.081686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.468825 1.473118 0.000000 4 C 2.874991 2.527200 1.488368 0.000000 5 C 2.438250 2.833078 2.527200 1.473118 0.000000 6 C 1.458293 2.438250 2.874991 2.468825 1.346702 7 H 4.043528 2.701511 2.137269 3.487570 4.664281 8 H 1.089250 2.134050 3.470566 3.962761 3.393867 9 H 2.129697 1.090268 2.187605 3.499629 3.923270 10 C 3.674656 2.441494 1.343851 2.487083 3.781198 11 C 4.218322 3.781198 2.487083 1.343851 2.441494 12 H 3.441892 3.923270 3.499629 2.187605 1.090268 13 H 2.184304 3.393867 3.962761 3.470566 2.134050 14 H 4.877691 4.664281 3.487570 2.137269 2.701511 15 S 4.940266 4.253361 3.331580 3.331574 4.253349 16 O 4.847368 4.428474 3.922116 3.922087 4.428420 17 O 6.105790 5.264025 4.127097 4.127071 5.263982 18 H 4.923366 4.225600 2.777072 2.145018 3.454551 19 H 4.603408 3.454551 2.145017 2.777071 4.225600 6 7 8 9 10 6 C 0.000000 7 H 4.877691 0.000000 8 H 2.184304 4.764530 0.000000 9 H 3.441892 2.437015 2.492997 0.000000 10 C 4.218322 1.080290 4.573097 2.637682 0.000000 11 C 3.674656 4.022833 5.305333 4.659369 2.942582 12 H 2.129697 5.614510 4.305669 5.013404 4.659369 13 H 1.089250 5.936739 2.458161 4.305669 5.305333 14 H 4.043528 5.103056 5.936739 5.614510 4.022833 15 S 4.940259 3.872469 5.825314 4.719175 3.265566 16 O 4.847342 4.655470 5.566782 4.880334 4.161836 17 O 6.105771 4.209820 7.037727 5.643386 3.663362 18 H 4.603408 3.728589 6.007397 4.930435 2.705519 19 H 4.923365 1.798842 5.563336 3.718876 1.081281 11 12 13 14 15 11 C 0.000000 12 H 2.637682 0.000000 13 H 4.573097 2.492997 0.000000 14 H 1.080290 2.437014 4.764530 0.000000 15 S 3.265559 4.719154 5.825304 3.872455 0.000000 16 O 4.161787 4.880247 5.566743 4.655391 1.404237 17 O 3.663307 5.643315 7.037699 4.209735 1.406024 18 H 1.081281 3.718876 5.563336 1.798842 3.164804 19 H 2.705518 4.930435 6.007397 3.728589 3.164804 16 17 18 19 16 O 0.000000 17 O 2.637771 0.000000 18 H 4.335381 3.158721 0.000000 19 H 4.335409 3.158760 2.090226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441439 0.6032106 0.5940673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0941204193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119323481580E-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=6.41D-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 -0.000028663 -0.000005180 0.000061277 2 6 0.000099847 0.000008077 -0.000105700 3 6 0.000214472 -0.000005082 -0.000282294 4 6 0.000214466 0.000005059 -0.000282285 5 6 0.000099839 -0.000008088 -0.000105694 6 6 -0.000028664 0.000005179 0.000061276 7 1 0.000027689 0.000000658 -0.000038700 8 1 -0.000013806 0.000001203 0.000014341 9 1 0.000008950 0.000000859 -0.000010305 10 6 0.000324442 0.000008181 -0.000432476 11 6 0.000324411 -0.000008208 -0.000432437 12 1 0.000008948 -0.000000859 -0.000010304 13 1 -0.000013806 -0.000001202 0.000014341 14 1 0.000027685 -0.000000660 -0.000038695 15 16 -0.000558787 -0.000000226 0.000960966 16 8 -0.000757298 0.000000178 0.000569898 17 8 -0.000019614 0.000000115 0.000145658 18 1 0.000034944 -0.000000691 -0.000044431 19 1 0.000034947 0.000000689 -0.000044435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960966 RMS 0.000231524 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 = 0.005120635 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.28290 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871315 -0.729111 0.517535 2 6 0 1.915111 -1.416526 -0.135714 3 6 0 0.836590 -0.744206 -0.880620 4 6 0 0.836570 0.744141 -0.880664 5 6 0 1.915068 1.416536 -0.135795 6 6 0 2.871293 0.729187 0.517494 7 1 0 -0.105353 -2.551490 -1.524455 8 1 0 3.668747 -1.229008 1.065860 9 1 0 1.901586 -2.506687 -0.142337 10 6 0 -0.096080 -1.471283 -1.518858 11 6 0 -0.096118 1.471154 -1.518950 12 1 0 1.901511 2.506697 -0.142479 13 1 0 3.668709 1.229139 1.065792 14 1 0 -0.105421 2.551361 -1.524612 15 16 0 -2.016206 -0.000012 0.706428 16 8 0 -1.679585 0.000103 2.069752 17 8 0 -3.157735 0.000012 -0.114426 18 1 0 -0.905660 1.044605 -2.095008 19 1 0 -0.905636 -1.044790 -2.094937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468840 1.473128 0.000000 4 C 2.874999 2.527189 1.488347 0.000000 5 C 2.438247 2.833062 2.527189 1.473128 0.000000 6 C 1.458297 2.438247 2.875000 2.468840 1.346700 7 H 4.043679 2.701669 2.137301 3.487530 4.664301 8 H 1.089245 2.134053 3.470580 3.962764 3.393857 9 H 2.129691 1.090265 2.187605 3.499610 3.923252 10 C 3.674664 2.441511 1.343824 2.487013 3.781148 11 C 4.218305 3.781148 2.487013 1.343824 2.441511 12 H 3.441887 3.923252 3.499610 2.187605 1.090265 13 H 2.184299 3.393857 3.962765 3.470580 2.134053 14 H 4.877788 4.664301 3.487531 2.137301 2.701669 15 S 4.945213 4.262742 3.348282 3.348277 4.262730 16 O 4.863314 4.448905 3.948396 3.948365 4.448849 17 O 6.105771 5.266953 4.134676 4.134649 5.266909 18 H 4.923108 4.225251 2.776692 2.144824 3.454469 19 H 4.603262 3.454469 2.144824 2.776692 4.225250 6 7 8 9 10 6 C 0.000000 7 H 4.877788 0.000000 8 H 2.184299 4.764716 0.000000 9 H 3.441887 2.437224 2.493003 0.000000 10 C 4.218306 1.080261 4.573116 2.637716 0.000000 11 C 3.674664 4.022658 5.305312 4.659304 2.942437 12 H 2.129691 5.614500 4.305658 5.013384 4.659304 13 H 1.089245 5.936840 2.458146 4.305658 5.305312 14 H 4.043679 5.102850 5.936840 5.614500 4.022658 15 S 4.945208 3.890788 5.827376 4.727887 3.286856 16 O 4.863287 4.680508 5.578814 4.899196 4.189342 17 O 6.105751 4.220827 7.035938 5.646331 3.675713 18 H 4.603263 3.727992 6.007129 4.930033 2.705007 19 H 4.923107 1.798901 5.563232 3.718909 1.081269 11 12 13 14 15 11 C 0.000000 12 H 2.637716 0.000000 13 H 4.573116 2.493003 0.000000 14 H 1.080261 2.437224 4.764716 0.000000 15 S 3.286849 4.727869 5.827368 3.890777 0.000000 16 O 4.189290 4.899105 5.578774 4.680423 1.404267 17 O 3.675656 5.646257 7.035908 4.220737 1.406019 18 H 1.081269 3.718909 5.563233 1.798901 3.189448 19 H 2.705006 4.930033 6.007129 3.727991 3.189447 16 17 18 19 16 O 0.000000 17 O 2.637340 0.000000 18 H 4.362931 3.175802 0.000000 19 H 4.362962 3.175845 2.089396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351956 0.6015278 0.5911008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8068480455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000370 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120347396331E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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 -0.000025909 -0.000004992 0.000055316 2 6 0.000096718 0.000007856 -0.000102364 3 6 0.000207047 -0.000005030 -0.000271005 4 6 0.000207039 0.000005008 -0.000270991 5 6 0.000096711 -0.000007865 -0.000102357 6 6 -0.000025912 0.000004989 0.000055317 7 1 0.000026686 0.000000610 -0.000036912 8 1 -0.000013107 0.000001163 0.000013293 9 1 0.000008621 0.000000832 -0.000009895 10 6 0.000313253 0.000007867 -0.000414066 11 6 0.000313222 -0.000007891 -0.000414028 12 1 0.000008620 -0.000000833 -0.000009895 13 1 -0.000013107 -0.000001162 0.000013293 14 1 0.000026682 -0.000000612 -0.000036907 15 16 -0.000542166 -0.000000243 0.000930253 16 8 -0.000739514 0.000000186 0.000547957 17 8 -0.000012797 0.000000122 0.000138097 18 1 0.000033955 -0.000000573 -0.000042551 19 1 0.000033959 0.000000570 -0.000042555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930253 RMS 0.000223842 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 = 0.005292865 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52721 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870835 -0.729112 0.519057 2 6 0 1.917549 -1.416517 -0.138453 3 6 0 0.842014 -0.744195 -0.887679 4 6 0 0.841993 0.744130 -0.887723 5 6 0 1.917507 1.416527 -0.138534 6 6 0 2.870812 0.729189 0.519015 7 1 0 -0.097142 -2.551393 -1.535912 8 1 0 3.665927 -1.229001 1.070766 9 1 0 1.904253 -2.506676 -0.145434 10 6 0 -0.088001 -1.471215 -1.529794 11 6 0 -0.088040 1.471086 -1.529885 12 1 0 1.904177 2.506686 -0.145576 13 1 0 3.665889 1.229132 1.070698 14 1 0 -0.097211 2.551263 -1.536068 15 16 0 -2.021475 -0.000015 0.715439 16 8 0 -1.694015 0.000107 2.081027 17 8 0 -3.158233 0.000015 -0.112006 18 1 0 -0.895775 1.044218 -2.108216 19 1 0 -0.895750 -1.044404 -2.108147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468855 1.473137 0.000000 4 C 2.875008 2.527177 1.488326 0.000000 5 C 2.438243 2.833044 2.527177 1.473137 0.000000 6 C 1.458301 2.438243 2.875008 2.468855 1.346698 7 H 4.043821 2.701817 2.137331 3.487492 4.664318 8 H 1.089240 2.134057 3.470594 3.962768 3.393847 9 H 2.129686 1.090263 2.187606 3.499590 3.923232 10 C 3.674672 2.441527 1.343800 2.486946 3.781101 11 C 4.218290 3.781101 2.486946 1.343800 2.441527 12 H 3.441882 3.923232 3.499590 2.187606 1.090263 13 H 2.184294 3.393847 3.962768 3.470594 2.134057 14 H 4.877878 4.664318 3.487492 2.137331 2.701817 15 S 4.950237 4.272180 3.365021 3.365016 4.272171 16 O 4.879484 4.469486 3.974750 3.974718 4.469428 17 O 6.105695 5.269803 4.142160 4.142131 5.269757 18 H 4.922866 4.224924 2.776337 2.144644 3.454391 19 H 4.603126 3.454391 2.144643 2.776336 4.224923 6 7 8 9 10 6 C 0.000000 7 H 4.877878 0.000000 8 H 2.184294 4.764890 0.000000 9 H 3.441882 2.437419 2.493009 0.000000 10 C 4.218290 1.080234 4.573134 2.637747 0.000000 11 C 3.674672 4.022494 5.305292 4.659241 2.942301 12 H 2.129686 5.614488 4.305648 5.013362 4.659241 13 H 1.089240 5.936934 2.458133 4.305648 5.305292 14 H 4.043821 5.102656 5.936934 5.614488 4.022494 15 S 4.950232 3.909114 5.829512 4.736644 3.308145 16 O 4.879456 4.705571 5.591092 4.918193 4.216882 17 O 6.105675 4.231722 7.034101 5.649193 3.687948 18 H 4.603126 3.727434 6.006878 4.929658 2.704529 19 H 4.922866 1.798957 5.563134 3.718939 1.081259 11 12 13 14 15 11 C 0.000000 12 H 2.637747 0.000000 13 H 4.573134 2.493009 0.000000 14 H 1.080234 2.437419 4.764890 0.000000 15 S 3.308140 4.736628 5.829505 3.909104 0.000000 16 O 4.216826 4.918098 5.591050 4.705481 1.404301 17 O 3.687888 5.649117 7.034071 4.231628 1.406016 18 H 1.081259 3.718939 5.563135 1.798957 3.214133 19 H 2.704528 4.929657 6.006877 3.727434 3.214132 16 17 18 19 16 O 0.000000 17 O 2.636916 0.000000 18 H 4.390571 3.192793 0.000000 19 H 4.390605 3.192839 2.088622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264317 0.5998194 0.5881428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5216088497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121335911074E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-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 -0.000023482 -0.000004843 0.000049896 2 6 0.000093763 0.000007653 -0.000099242 3 6 0.000199933 -0.000004974 -0.000260293 4 6 0.000199924 0.000004951 -0.000260279 5 6 0.000093754 -0.000007662 -0.000099235 6 6 -0.000023484 0.000004841 0.000049896 7 1 0.000025709 0.000000573 -0.000035221 8 1 -0.000012469 0.000001127 0.000012327 9 1 0.000008322 0.000000808 -0.000009528 10 6 0.000302373 0.000007591 -0.000396483 11 6 0.000302338 -0.000007616 -0.000396441 12 1 0.000008320 -0.000000809 -0.000009527 13 1 -0.000012469 -0.000001127 0.000012327 14 1 0.000025705 -0.000000575 -0.000035216 15 16 -0.000525702 -0.000000262 0.000900615 16 8 -0.000722200 0.000000193 0.000526679 17 8 -0.000006267 0.000000132 0.000131196 18 1 0.000032965 -0.000000477 -0.000040733 19 1 0.000032969 0.000000475 -0.000040737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900615 RMS 0.000216441 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 = 0.005492576 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.77153 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870395 -0.729114 0.520486 2 6 0 1.920001 -1.416508 -0.141205 3 6 0 0.847442 -0.744184 -0.894700 4 6 0 0.847421 0.744119 -0.894744 5 6 0 1.919959 1.416518 -0.141285 6 6 0 2.870373 0.729190 0.520445 7 1 0 -0.088949 -2.551301 -1.547237 8 1 0 3.663167 -1.228994 1.075522 9 1 0 1.906924 -2.506665 -0.148524 10 6 0 -0.079929 -1.471151 -1.540640 11 6 0 -0.079969 1.471021 -1.540730 12 1 0 1.906848 2.506674 -0.148666 13 1 0 3.663129 1.229125 1.075454 14 1 0 -0.089020 2.551171 -1.547391 15 16 0 -2.026758 -0.000018 0.724468 16 8 0 -1.708603 0.000111 2.092290 17 8 0 -3.158628 0.000018 -0.109652 18 1 0 -0.885873 1.043854 -2.121372 19 1 0 -0.885847 -1.044041 -2.121305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468869 1.473145 0.000000 4 C 2.875015 2.527164 1.488303 0.000000 5 C 2.438238 2.833026 2.527164 1.473145 0.000000 6 C 1.458304 2.438238 2.875015 2.468869 1.346697 7 H 4.043954 2.701956 2.137359 3.487453 4.664332 8 H 1.089235 2.134060 3.470608 3.962770 3.393837 9 H 2.129680 1.090260 2.187606 3.499569 3.923211 10 C 3.674680 2.441542 1.343777 2.486882 3.781055 11 C 4.218276 3.781055 2.486882 1.343777 2.441541 12 H 3.441876 3.923211 3.499570 2.187606 1.090260 13 H 2.184289 3.393837 3.962770 3.470608 2.134060 14 H 4.877962 4.664333 3.487453 2.137359 2.701956 15 S 4.955330 4.281675 3.381792 3.381788 4.281667 16 O 4.895872 4.490221 4.001182 4.001148 4.490160 17 O 6.105556 5.272572 4.149546 4.149516 5.272524 18 H 4.922640 4.224615 2.776002 2.144474 3.454318 19 H 4.602998 3.454318 2.144473 2.776002 4.224615 6 7 8 9 10 6 C 0.000000 7 H 4.877962 0.000000 8 H 2.184289 4.765054 0.000000 9 H 3.441876 2.437602 2.493014 0.000000 10 C 4.218276 1.080208 4.573151 2.637776 0.000000 11 C 3.674680 4.022337 5.305273 4.659181 2.942172 12 H 2.129680 5.614474 4.305637 5.013339 4.659181 13 H 1.089235 5.937021 2.458119 4.305637 5.305273 14 H 4.043954 5.102471 5.937021 5.614474 4.022337 15 S 4.955326 3.927441 5.831712 4.745446 3.329428 16 O 4.895843 4.730660 5.603609 4.937329 4.244452 17 O 6.105535 4.242500 7.032211 5.651972 3.700061 18 H 4.602999 3.726910 6.006641 4.929303 2.704079 19 H 4.922639 1.799009 5.563042 3.718966 1.081249 11 12 13 14 15 11 C 0.000000 12 H 2.637776 0.000000 13 H 4.573151 2.493014 0.000000 14 H 1.080208 2.437601 4.765054 0.000000 15 S 3.329424 4.745432 5.831706 3.927434 0.000000 16 O 4.244392 4.937230 5.603565 4.730564 1.404336 17 O 3.699997 5.651893 7.032179 4.242401 1.406017 18 H 1.081249 3.718966 5.563042 1.799009 3.238841 19 H 2.704079 4.929303 6.006641 3.726909 3.238840 16 17 18 19 16 O 0.000000 17 O 2.636498 0.000000 18 H 4.418284 3.209677 0.000000 19 H 4.418321 3.209725 2.087895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178513 0.5980863 0.5851944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2384762675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122290216007E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-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 -0.000021299 -0.000004679 0.000044906 2 6 0.000090929 0.000007456 -0.000096289 3 6 0.000193010 -0.000004907 -0.000249974 4 6 0.000193000 0.000004887 -0.000249957 5 6 0.000090920 -0.000007465 -0.000096281 6 6 -0.000021301 0.000004675 0.000044907 7 1 0.000024763 0.000000540 -0.000033616 8 1 -0.000011881 0.000001094 0.000011428 9 1 0.000008039 0.000000788 -0.000009188 10 6 0.000291660 0.000007359 -0.000379511 11 6 0.000291624 -0.000007381 -0.000379468 12 1 0.000008038 -0.000000788 -0.000009187 13 1 -0.000011880 -0.000001094 0.000011428 14 1 0.000024758 -0.000000542 -0.000033612 15 16 -0.000509298 -0.000000281 0.000871750 16 8 -0.000705131 0.000000202 0.000505800 17 8 0.000000123 0.000000140 0.000124778 18 1 0.000031961 -0.000000393 -0.000038955 19 1 0.000031965 0.000000390 -0.000038960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871750 RMS 0.000209229 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 = 0.005718219 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01584 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869994 -0.729115 0.521828 2 6 0 1.922467 -1.416499 -0.143971 3 6 0 0.852873 -0.744173 -0.901684 4 6 0 0.852852 0.744107 -0.901727 5 6 0 1.922424 1.416508 -0.144052 6 6 0 2.869971 0.729191 0.521787 7 1 0 -0.080778 -2.551213 -1.558435 8 1 0 3.660463 -1.228987 1.080135 9 1 0 1.909603 -2.506653 -0.151615 10 6 0 -0.071868 -1.471089 -1.551396 11 6 0 -0.071909 1.470958 -1.551484 12 1 0 1.909527 2.506662 -0.151756 13 1 0 3.660425 1.229119 1.080067 14 1 0 -0.080850 2.551082 -1.558587 15 16 0 -2.032051 -0.000021 0.733514 16 8 0 -1.723353 0.000115 2.103542 17 8 0 -3.158915 0.000021 -0.107362 18 1 0 -0.875963 1.043510 -2.134463 19 1 0 -0.875936 -1.043698 -2.134397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468884 1.473153 0.000000 4 C 2.875022 2.527150 1.488279 0.000000 5 C 2.438234 2.833007 2.527150 1.473153 0.000000 6 C 1.458306 2.438234 2.875022 2.468884 1.346697 7 H 4.044080 2.702087 2.137386 3.487414 4.664344 8 H 1.089230 2.134064 3.470621 3.962772 3.393827 9 H 2.129676 1.090257 2.187606 3.499548 3.923190 10 C 3.674688 2.441556 1.343756 2.486819 3.781010 11 C 4.218262 3.781010 2.486819 1.343756 2.441556 12 H 3.441870 3.923190 3.499548 2.187606 1.090257 13 H 2.184283 3.393827 3.962772 3.470621 2.134064 14 H 4.878042 4.664344 3.487415 2.137386 2.702087 15 S 4.960487 4.291224 3.398591 3.398588 4.291218 16 O 4.912477 4.511110 4.027690 4.027654 4.511046 17 O 6.105346 5.275254 4.156827 4.156796 5.275205 18 H 4.922426 4.224324 2.775686 2.144314 3.454249 19 H 4.602878 3.454249 2.144314 2.775685 4.224324 6 7 8 9 10 6 C 0.000000 7 H 4.878042 0.000000 8 H 2.184283 4.765209 0.000000 9 H 3.441870 2.437774 2.493020 0.000000 10 C 4.218263 1.080183 4.573168 2.637804 0.000000 11 C 3.674688 4.022187 5.305255 4.659122 2.942047 12 H 2.129676 5.614459 4.305626 5.013316 4.659122 13 H 1.089230 5.937103 2.458106 4.305626 5.305255 14 H 4.044080 5.102294 5.937103 5.614459 4.022187 15 S 4.960484 3.945767 5.833971 4.754292 3.350697 16 O 4.912446 4.755775 5.616363 4.956611 4.272050 17 O 6.105324 4.253156 7.030258 5.654666 3.712042 18 H 4.602878 3.726414 6.006418 4.928968 2.703654 19 H 4.922426 1.799058 5.562955 3.718991 1.081240 11 12 13 14 15 11 C 0.000000 12 H 2.637804 0.000000 13 H 4.573168 2.493020 0.000000 14 H 1.080184 2.437774 4.765209 0.000000 15 S 3.350695 4.754282 5.833966 3.945762 0.000000 16 O 4.271986 4.956507 5.616318 4.755674 1.404375 17 O 3.711974 5.654584 7.030225 4.253052 1.406021 18 H 1.081240 3.718991 5.562956 1.799058 3.263555 19 H 2.703653 4.928968 6.006417 3.726414 3.263553 16 17 18 19 16 O 0.000000 17 O 2.636082 0.000000 18 H 4.446058 3.226434 0.000000 19 H 4.446098 3.226486 2.087208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094537 0.5963296 0.5822565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9575242160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123211102195E-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 -0.000019305 -0.000004538 0.000040259 2 6 0.000088174 0.000007267 -0.000093430 3 6 0.000186199 -0.000004820 -0.000239937 4 6 0.000186188 0.000004800 -0.000239920 5 6 0.000088165 -0.000007276 -0.000093423 6 6 -0.000019308 0.000004535 0.000040261 7 1 0.000023822 0.000000515 -0.000032067 8 1 -0.000011325 0.000001066 0.000010580 9 1 0.000007770 0.000000767 -0.000008872 10 6 0.000281024 0.000007134 -0.000362975 11 6 0.000280986 -0.000007156 -0.000362929 12 1 0.000007768 -0.000000768 -0.000008871 13 1 -0.000011325 -0.000001065 0.000010578 14 1 0.000023817 -0.000000516 -0.000032061 15 16 -0.000492803 -0.000000304 0.000843335 16 8 -0.000688116 0.000000214 0.000485229 17 8 0.000006396 0.000000148 0.000118664 18 1 0.000030934 -0.000000323 -0.000037208 19 1 0.000030939 0.000000321 -0.000037213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843335 RMS 0.000202135 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 = 0.005962832 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.26015 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869630 -0.729116 0.523084 2 6 0 1.924947 -1.416489 -0.146755 3 6 0 0.858307 -0.744161 -0.908631 4 6 0 0.858285 0.744094 -0.908674 5 6 0 1.924904 1.416499 -0.146835 6 6 0 2.869607 0.729192 0.523043 7 1 0 -0.072631 -2.551127 -1.569507 8 1 0 3.657814 -1.228981 1.084609 9 1 0 1.912291 -2.506642 -0.154710 10 6 0 -0.063822 -1.471028 -1.562060 11 6 0 -0.063864 1.470897 -1.562147 12 1 0 1.912214 2.506650 -0.154851 13 1 0 3.657776 1.229113 1.084541 14 1 0 -0.072704 2.550995 -1.569657 15 16 0 -2.037350 -0.000024 0.742578 16 8 0 -1.738269 0.000120 2.114779 17 8 0 -3.159087 0.000024 -0.105137 18 1 0 -0.866055 1.043184 -2.147479 19 1 0 -0.866026 -1.043372 -2.147415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468898 1.473161 0.000000 4 C 2.875029 2.527135 1.488255 0.000000 5 C 2.438229 2.832988 2.527135 1.473161 0.000000 6 C 1.458308 2.438229 2.875029 2.468898 1.346696 7 H 4.044201 2.702211 2.137412 3.487376 4.664354 8 H 1.089225 2.134068 3.470634 3.962773 3.393817 9 H 2.129671 1.090255 2.187606 3.499525 3.923168 10 C 3.674697 2.441570 1.343736 2.486757 3.780966 11 C 4.218250 3.780966 2.486758 1.343736 2.441570 12 H 3.441863 3.923168 3.499525 2.187606 1.090255 13 H 2.184277 3.393817 3.962773 3.470634 2.134068 14 H 4.878117 4.664354 3.487376 2.137412 2.702211 15 S 4.965703 4.300824 3.415415 3.415413 4.300820 16 O 4.929301 4.532160 4.054277 4.054239 4.532093 17 O 6.105058 5.277845 4.163996 4.163963 5.277794 18 H 4.922224 4.224048 2.775386 2.144163 3.454184 19 H 4.602765 3.454184 2.144163 2.775385 4.224047 6 7 8 9 10 6 C 0.000000 7 H 4.878117 0.000000 8 H 2.184277 4.765357 0.000000 9 H 3.441863 2.437939 2.493026 0.000000 10 C 4.218250 1.080160 4.573185 2.637831 0.000000 11 C 3.674697 4.022041 5.305238 4.659064 2.941926 12 H 2.129671 5.614443 4.305615 5.013292 4.659065 13 H 1.089225 5.937181 2.458094 4.305615 5.305238 14 H 4.044201 5.102123 5.937181 5.614443 4.022041 15 S 4.965701 3.964087 5.836284 4.763184 3.371946 16 O 4.929269 4.780918 5.629356 4.976045 4.299673 17 O 6.105035 4.263680 7.028235 5.657270 3.723880 18 H 4.602765 3.725942 6.006206 4.928650 2.703249 19 H 4.922223 1.799105 5.562873 3.719015 1.081232 11 12 13 14 15 11 C 0.000000 12 H 2.637831 0.000000 13 H 4.573185 2.493026 0.000000 14 H 1.080161 2.437938 4.765356 0.000000 15 S 3.371945 4.763177 5.836281 3.964085 0.000000 16 O 4.299604 4.975936 5.629308 4.780809 1.404416 17 O 3.723808 5.657185 7.028201 4.263570 1.406028 18 H 1.081232 3.719015 5.562874 1.799105 3.288258 19 H 2.703248 4.928649 6.006206 3.725941 3.288257 16 17 18 19 16 O 0.000000 17 O 2.635669 0.000000 18 H 4.473877 3.243045 0.000000 19 H 4.473922 3.243101 2.086555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012386 0.5945500 0.5793302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6788227599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124099047009E-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=6.46D-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 -0.000017445 -0.000004428 0.000035872 2 6 0.000085460 0.000007091 -0.000090623 3 6 0.000179423 -0.000004751 -0.000230085 4 6 0.000179414 0.000004731 -0.000230067 5 6 0.000085450 -0.000007100 -0.000090613 6 6 -0.000017447 0.000004425 0.000035874 7 1 0.000022883 0.000000493 -0.000030558 8 1 -0.000010794 0.000001036 0.000009771 9 1 0.000007513 0.000000748 -0.000008569 10 6 0.000270385 0.000006929 -0.000346728 11 6 0.000270342 -0.000006948 -0.000346677 12 1 0.000007512 -0.000000749 -0.000008568 13 1 -0.000010794 -0.000001036 0.000009771 14 1 0.000022878 -0.000000495 -0.000030553 15 16 -0.000476199 -0.000000325 0.000815205 16 8 -0.000671016 0.000000223 0.000464772 17 8 0.000012662 0.000000159 0.000112746 18 1 0.000029883 -0.000000262 -0.000035483 19 1 0.000029887 0.000000260 -0.000035488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815205 RMS 0.000195103 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 = 0.006243070 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50447 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869304 -0.729117 0.524254 2 6 0 1.927443 -1.416480 -0.149558 3 6 0 0.863740 -0.744148 -0.915542 4 6 0 0.863718 0.744082 -0.915584 5 6 0 1.927400 1.416489 -0.149638 6 6 0 2.869281 0.729193 0.524213 7 1 0 -0.064512 -2.551044 -1.580456 8 1 0 3.655220 -1.228975 1.088945 9 1 0 1.914991 -2.506630 -0.157815 10 6 0 -0.055795 -1.470969 -1.572629 11 6 0 -0.055838 1.470837 -1.572715 12 1 0 1.914914 2.506638 -0.157956 13 1 0 3.655182 1.229107 1.088877 14 1 0 -0.064587 2.550912 -1.580603 15 16 0 -2.042653 -0.000028 0.751659 16 8 0 -1.753355 0.000125 2.126001 17 8 0 -3.159135 0.000028 -0.102980 18 1 0 -0.856157 1.042872 -2.160407 19 1 0 -0.856126 -1.043060 -2.160345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468911 1.473168 0.000000 4 C 2.875034 2.527120 1.488230 0.000000 5 C 2.438224 2.832969 2.527120 1.473168 0.000000 6 C 1.458309 2.438224 2.875034 2.468911 1.346696 7 H 4.044316 2.702330 2.137437 3.487337 4.664362 8 H 1.089219 2.134072 3.470646 3.962773 3.393807 9 H 2.129667 1.090252 2.187606 3.499502 3.923147 10 C 3.674706 2.441585 1.343718 2.486697 3.780923 11 C 4.218238 3.780923 2.486697 1.343718 2.441585 12 H 3.441857 3.923147 3.499502 2.187606 1.090252 13 H 2.184271 3.393807 3.962773 3.470646 2.134072 14 H 4.878188 4.664362 3.487337 2.137437 2.702330 15 S 4.970976 4.310475 3.432259 3.432258 4.310474 16 O 4.946348 4.553374 4.080945 4.080904 4.553304 17 O 6.104683 5.280336 4.171041 4.171006 5.280282 18 H 4.922032 4.223784 2.775099 2.144021 3.454123 19 H 4.602658 3.454123 2.144021 2.775098 4.223783 6 7 8 9 10 6 C 0.000000 7 H 4.878189 0.000000 8 H 2.184271 4.765498 0.000000 9 H 3.441857 2.438095 2.493032 0.000000 10 C 4.218238 1.080139 4.573202 2.637857 0.000000 11 C 3.674706 4.021898 5.305221 4.659008 2.941806 12 H 2.129667 5.614426 4.305604 5.013268 4.659008 13 H 1.089219 5.937255 2.458081 4.305604 5.305221 14 H 4.044316 5.101956 5.937255 5.614426 4.021899 15 S 4.970975 3.982397 5.838650 4.772122 3.393168 16 O 4.946314 4.806088 5.642593 4.995638 4.327319 17 O 6.104659 4.274061 7.026135 5.659779 3.735561 18 H 4.602658 3.725490 6.006005 4.928346 2.702861 19 H 4.922031 1.799150 5.562796 3.719039 1.081224 11 12 13 14 15 11 C 0.000000 12 H 2.637857 0.000000 13 H 4.573202 2.493032 0.000000 14 H 1.080139 2.438095 4.765498 0.000000 15 S 3.393169 4.772118 5.838648 3.982398 0.000000 16 O 4.327245 4.995524 5.642543 4.805971 1.404460 17 O 3.735485 5.659690 7.026099 4.273945 1.406037 18 H 1.081224 3.719039 5.562796 1.799150 3.312936 19 H 2.702860 4.928345 6.006004 3.725489 3.312934 16 17 18 19 16 O 0.000000 17 O 2.635256 0.000000 18 H 4.501730 3.259484 0.000000 19 H 4.501779 3.259545 2.085932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932059 0.5927481 0.5764161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4024438107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000376 0.000000 -0.000492 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124954291811E-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 -0.000015669 -0.000004312 0.000031699 2 6 0.000082761 0.000006913 -0.000087836 3 6 0.000172640 -0.000004652 -0.000220320 4 6 0.000172635 0.000004631 -0.000220311 5 6 0.000082749 -0.000006922 -0.000087825 6 6 -0.000015670 0.000004310 0.000031702 7 1 0.000021952 0.000000473 -0.000029093 8 1 -0.000010275 0.000001010 0.000008992 9 1 0.000007264 0.000000730 -0.000008282 10 6 0.000259676 0.000006717 -0.000330672 11 6 0.000259620 -0.000006737 -0.000330605 12 1 0.000007261 -0.000000730 -0.000008281 13 1 -0.000010275 -0.000001009 0.000008992 14 1 0.000021943 -0.000000474 -0.000029082 15 16 -0.000459450 -0.000000350 0.000787193 16 8 -0.000653725 0.000000233 0.000444330 17 8 0.000018962 0.000000172 0.000106945 18 1 0.000028799 -0.000000211 -0.000033772 19 1 0.000028804 0.000000209 -0.000033776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787193 RMS 0.000188094 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 = 0.006553732 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74878 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869016 -0.729117 0.525337 2 6 0 1.929956 -1.416470 -0.152383 3 6 0 0.869173 -0.744136 -0.922415 4 6 0 0.869150 0.744069 -0.922457 5 6 0 1.929912 1.416479 -0.152462 6 6 0 2.868993 0.729193 0.525296 7 1 0 -0.056424 -2.550963 -1.591281 8 1 0 3.652682 -1.228968 1.093143 9 1 0 1.917705 -2.506618 -0.160933 10 6 0 -0.047792 -1.470911 -1.583102 11 6 0 -0.047837 1.470778 -1.583185 12 1 0 1.917627 2.506626 -0.161073 13 1 0 3.652644 1.229100 1.093075 14 1 0 -0.056502 2.550830 -1.591424 15 16 0 -2.047958 -0.000033 0.760760 16 8 0 -1.768618 0.000131 2.137207 17 8 0 -3.159050 0.000032 -0.100896 18 1 0 -0.846279 1.042572 -2.173236 19 1 0 -0.846247 -1.042762 -2.173177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468924 1.473175 0.000000 4 C 2.875039 2.527103 1.488204 0.000000 5 C 2.438219 2.832949 2.527103 1.473175 0.000000 6 C 1.458310 2.438219 2.875039 2.468924 1.346697 7 H 4.044427 2.702444 2.137460 3.487298 4.664368 8 H 1.089214 2.134075 3.470657 3.962773 3.393797 9 H 2.129664 1.090250 2.187605 3.499478 3.923125 10 C 3.674716 2.441599 1.343701 2.486638 3.780881 11 C 4.218226 3.780881 2.486638 1.343701 2.441599 12 H 3.441850 3.923125 3.499478 2.187605 1.090250 13 H 2.184265 3.393798 3.962773 3.470657 2.134075 14 H 4.878257 4.664368 3.487298 2.137460 2.702444 15 S 4.976306 4.320176 3.449118 3.449119 4.320177 16 O 4.963626 4.574760 4.107695 4.107652 4.574686 17 O 6.104212 5.282718 4.177949 4.177911 5.282661 18 H 4.921849 4.223532 2.774825 2.143887 3.454066 19 H 4.602557 3.454066 2.143886 2.774824 4.223531 6 7 8 9 10 6 C 0.000000 7 H 4.878257 0.000000 8 H 2.184265 4.765634 0.000000 9 H 3.441850 2.438246 2.493039 0.000000 10 C 4.218226 1.080118 4.573219 2.637883 0.000000 11 C 3.674716 4.021759 5.305205 4.658952 2.941689 12 H 2.129664 5.614408 4.305594 5.013243 4.658952 13 H 1.089214 5.937325 2.458069 4.305594 5.305205 14 H 4.044427 5.101794 5.937325 5.614408 4.021759 15 S 4.976306 4.000694 5.841067 4.781105 3.414357 16 O 4.963590 4.831285 5.656081 5.015398 4.354986 17 O 6.104187 4.284287 7.023949 5.662185 3.747070 18 H 4.602557 3.725056 6.005812 4.928054 2.702487 19 H 4.921848 1.799193 5.562723 3.719063 1.081217 11 12 13 14 15 11 C 0.000000 12 H 2.637883 0.000000 13 H 4.573219 2.493039 0.000000 14 H 1.080118 2.438246 4.765634 0.000000 15 S 3.414358 4.781106 5.841067 4.000696 0.000000 16 O 4.354906 5.015278 5.656029 4.831159 1.404506 17 O 3.746988 5.662091 7.023912 4.284162 1.406050 18 H 1.081218 3.719063 5.562723 1.799193 3.337572 19 H 2.702487 4.928054 6.005812 3.725055 3.337571 16 17 18 19 16 O 0.000000 17 O 2.634844 0.000000 18 H 4.529604 3.275727 0.000000 19 H 4.529659 3.275794 2.085334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853561 0.5909245 0.5735152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1284604781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125776911351E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013944 -0.000004203 0.000027703 2 6 0.000080077 0.000006735 -0.000085068 3 6 0.000165802 -0.000004561 -0.000210603 4 6 0.000165788 0.000004539 -0.000210578 5 6 0.000080065 -0.000006742 -0.000085056 6 6 -0.000013947 0.000004201 0.000027708 7 1 0.000021007 0.000000455 -0.000027636 8 1 -0.000009762 0.000000982 0.000008240 9 1 0.000007012 0.000000711 -0.000007992 10 6 0.000248870 0.000006507 -0.000314740 11 6 0.000248810 -0.000006525 -0.000314674 12 1 0.000007010 -0.000000712 -0.000007990 13 1 -0.000009762 -0.000000981 0.000008240 14 1 0.000020999 -0.000000456 -0.000027627 15 16 -0.000442539 -0.000000375 0.000759172 16 8 -0.000636182 0.000000246 0.000423821 17 8 0.000025323 0.000000182 0.000101228 18 1 0.000027684 -0.000000164 -0.000032071 19 1 0.000027691 0.000000162 -0.000032077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759172 RMS 0.000181081 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 = 0.006904833 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.99310 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868769 -0.729118 0.526332 2 6 0 1.932485 -1.416461 -0.155230 3 6 0 0.874601 -0.744123 -0.929249 4 6 0 0.874578 0.744055 -0.929290 5 6 0 1.932441 1.416469 -0.155309 6 6 0 2.868746 0.729194 0.526291 7 1 0 -0.048372 -2.550884 -1.601980 8 1 0 3.650204 -1.228962 1.097200 9 1 0 1.920434 -2.506606 -0.164067 10 6 0 -0.039817 -1.470853 -1.593471 11 6 0 -0.039864 1.470720 -1.593552 12 1 0 1.920355 2.506613 -0.164206 13 1 0 3.650166 1.229094 1.097132 14 1 0 -0.048453 2.550750 -1.602120 15 16 0 -2.053262 -0.000038 0.769879 16 8 0 -1.784068 0.000138 2.148396 17 8 0 -3.158819 0.000037 -0.098891 18 1 0 -0.836432 1.042284 -2.185955 19 1 0 -0.836397 -1.042475 -2.185899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468936 1.473181 0.000000 4 C 2.875043 2.527087 1.488178 0.000000 5 C 2.438214 2.832930 2.527087 1.473181 0.000000 6 C 1.458311 2.438214 2.875043 2.468936 1.346697 7 H 4.044534 2.702554 2.137483 3.487259 4.664373 8 H 1.089209 2.134079 3.470668 3.962772 3.393788 9 H 2.129660 1.090248 2.187605 3.499454 3.923103 10 C 3.674726 2.441614 1.343685 2.486579 3.780839 11 C 4.218215 3.780839 2.486579 1.343685 2.441613 12 H 3.441844 3.923103 3.499454 2.187605 1.090248 13 H 2.184259 3.393788 3.962772 3.470668 2.134079 14 H 4.878322 4.664373 3.487259 2.137483 2.702554 15 S 4.981693 4.329927 3.465989 3.465991 4.329930 16 O 4.981144 4.596326 4.134531 4.134484 4.596247 17 O 6.103637 5.284980 4.184704 4.184664 5.284921 18 H 4.921674 4.223290 2.774562 2.143759 3.454012 19 H 4.602461 3.454012 2.143758 2.774561 4.223289 6 7 8 9 10 6 C 0.000000 7 H 4.878322 0.000000 8 H 2.184259 4.765766 0.000000 9 H 3.441844 2.438391 2.493045 0.000000 10 C 4.218215 1.080098 4.573236 2.637909 0.000000 11 C 3.674726 4.021622 5.305190 4.658897 2.941573 12 H 2.129660 5.614389 4.305583 5.013219 4.658897 13 H 1.089209 5.937392 2.458056 4.305583 5.305190 14 H 4.044534 5.101634 5.937392 5.614389 4.021622 15 S 4.981694 4.018970 5.843537 4.790136 3.435504 16 O 4.981106 4.856508 5.669833 5.035333 4.382670 17 O 6.103610 4.294340 7.021671 5.664478 3.758385 18 H 4.602461 3.724637 6.005629 4.927775 2.702127 19 H 4.921674 1.799234 5.562654 3.719087 1.081212 11 12 13 14 15 11 C 0.000000 12 H 2.637909 0.000000 13 H 4.573236 2.493045 0.000000 14 H 1.080098 2.438391 4.765765 0.000000 15 S 3.435507 4.790141 5.843539 4.018975 0.000000 16 O 4.382583 5.035206 5.669778 4.856373 1.404555 17 O 3.758297 5.664380 7.021632 4.294206 1.406064 18 H 1.081212 3.719086 5.562654 1.799234 3.362152 19 H 2.702126 4.927774 6.005628 3.724637 3.362151 16 17 18 19 16 O 0.000000 17 O 2.634434 0.000000 18 H 4.557487 3.291747 0.000000 19 H 4.557547 3.291819 2.084759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776900 0.5890797 0.5706282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8569478929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126566874561E-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 -0.000012237 -0.000004096 0.000023855 2 6 0.000077380 0.000006554 -0.000082282 3 6 0.000158894 -0.000004457 -0.000200889 4 6 0.000158874 0.000004437 -0.000200856 5 6 0.000077368 -0.000006560 -0.000082270 6 6 -0.000012244 0.000004091 0.000023860 7 1 0.000020054 0.000000438 -0.000026197 8 1 -0.000009249 0.000000952 0.000007506 9 1 0.000006762 0.000000692 -0.000007706 10 6 0.000237935 0.000006289 -0.000298881 11 6 0.000237881 -0.000006304 -0.000298822 12 1 0.000006763 -0.000000693 -0.000007704 13 1 -0.000009248 -0.000000954 0.000007507 14 1 0.000020050 -0.000000439 -0.000026191 15 16 -0.000425493 -0.000000403 0.000731084 16 8 -0.000618334 0.000000263 0.000403192 17 8 0.000031759 0.000000191 0.000095559 18 1 0.000026540 -0.000000121 -0.000030380 19 1 0.000026546 0.000000119 -0.000030385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731084 RMS 0.000174049 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 = 0.007302491 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23741 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868565 -0.729118 0.527236 2 6 0 1.935033 -1.416451 -0.158101 3 6 0 0.880023 -0.744110 -0.936041 4 6 0 0.879999 0.744042 -0.936081 5 6 0 1.934989 1.416459 -0.158179 6 6 0 2.868542 0.729194 0.527195 7 1 0 -0.040362 -2.550807 -1.612550 8 1 0 3.647792 -1.228956 1.101112 9 1 0 1.923180 -2.506594 -0.167219 10 6 0 -0.031878 -1.470797 -1.603734 11 6 0 -0.031926 1.470662 -1.603812 12 1 0 1.923100 2.506601 -0.167357 13 1 0 3.647753 1.229088 1.101043 14 1 0 -0.040446 2.550672 -1.612687 15 16 0 -2.058564 -0.000043 0.779020 16 8 0 -1.799712 0.000145 2.159568 17 8 0 -3.158429 0.000042 -0.096972 18 1 0 -0.826625 1.042007 -2.198551 19 1 0 -0.826589 -1.042198 -2.198498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468948 1.473187 0.000000 4 C 2.875046 2.527070 1.488152 0.000000 5 C 2.438208 2.832910 2.527070 1.473187 0.000000 6 C 1.458311 2.438208 2.875046 2.468948 1.346698 7 H 4.044638 2.702661 2.137505 3.487220 4.664376 8 H 1.089204 2.134083 3.470678 3.962771 3.393778 9 H 2.129658 1.090245 2.187604 3.499430 3.923081 10 C 3.674736 2.441628 1.343670 2.486521 3.780799 11 C 4.218205 3.780798 2.486521 1.343670 2.441628 12 H 3.441837 3.923081 3.499430 2.187604 1.090245 13 H 2.184253 3.393778 3.962771 3.470678 2.134083 14 H 4.878385 4.664376 3.487220 2.137505 2.702660 15 S 4.987138 4.339726 3.482867 3.482870 4.339733 16 O 4.998914 4.618079 4.161453 4.161403 4.617996 17 O 6.102948 5.287112 4.191288 4.191246 5.287049 18 H 4.921507 4.223057 2.774310 2.143637 3.453961 19 H 4.602370 3.453961 2.143637 2.774309 4.223056 6 7 8 9 10 6 C 0.000000 7 H 4.878385 0.000000 8 H 2.184252 4.765892 0.000000 9 H 3.441837 2.438531 2.493052 0.000000 10 C 4.218205 1.080079 4.573253 2.637935 0.000000 11 C 3.674736 4.021488 5.305174 4.658842 2.941459 12 H 2.129658 5.614369 4.305573 5.013195 4.658842 13 H 1.089204 5.937456 2.458044 4.305573 5.305175 14 H 4.044637 5.101479 5.937456 5.614369 4.021488 15 S 4.987141 4.037219 5.846064 4.799213 3.456600 16 O 4.998875 4.881756 5.683865 5.055453 4.410368 17 O 6.102920 4.304202 7.019294 5.666649 3.769486 18 H 4.602370 3.724233 6.005452 4.927505 2.701779 19 H 4.921506 1.799274 5.562588 3.719110 1.081206 11 12 13 14 15 11 C 0.000000 12 H 2.637935 0.000000 13 H 4.573253 2.493052 0.000000 14 H 1.080080 2.438531 4.765892 0.000000 15 S 3.456606 4.799223 5.846068 4.037228 0.000000 16 O 4.410274 5.055318 5.683806 4.881610 1.404606 17 O 3.769392 5.666545 7.019253 4.304060 1.406081 18 H 1.081207 3.719110 5.562588 1.799274 3.386661 19 H 2.701778 4.927504 6.005451 3.724233 3.386659 16 17 18 19 16 O 0.000000 17 O 2.634024 0.000000 18 H 4.585366 3.307512 0.000000 19 H 4.585432 3.307591 2.084204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702089 0.5872140 0.5677559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5879856449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127324097243E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-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 -0.000010520 -0.000003976 0.000020121 2 6 0.000074654 0.000006359 -0.000079448 3 6 0.000151910 -0.000004342 -0.000191166 4 6 0.000151897 0.000004326 -0.000191144 5 6 0.000074640 -0.000006368 -0.000079430 6 6 -0.000010523 0.000003971 0.000020125 7 1 0.000019104 0.000000420 -0.000024783 8 1 -0.000008731 0.000000926 0.000006792 9 1 0.000006518 0.000000673 -0.000007425 10 6 0.000226865 0.000006063 -0.000283071 11 6 0.000226808 -0.000006078 -0.000283007 12 1 0.000006516 -0.000000673 -0.000007423 13 1 -0.000008731 -0.000000926 0.000006792 14 1 0.000019096 -0.000000422 -0.000024776 15 16 -0.000408358 -0.000000429 0.000702894 16 8 -0.000600159 0.000000277 0.000382415 17 8 0.000038277 0.000000201 0.000089931 18 1 0.000025366 -0.000000083 -0.000028696 19 1 0.000025370 0.000000081 -0.000028703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702894 RMS 0.000166992 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 = 0.007754217 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.48172 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868410 -0.729118 0.528045 2 6 0 1.937601 -1.416442 -0.160997 3 6 0 0.885436 -0.744097 -0.942787 4 6 0 0.885411 0.744028 -0.942827 5 6 0 1.937556 1.416449 -0.161075 6 6 0 2.868387 0.729194 0.528004 7 1 0 -0.032398 -2.550731 -1.622988 8 1 0 3.645452 -1.228950 1.104870 9 1 0 1.925944 -2.506582 -0.170390 10 6 0 -0.023978 -1.470740 -1.613882 11 6 0 -0.024029 1.470606 -1.613958 12 1 0 1.925864 2.506589 -0.170528 13 1 0 3.645413 1.229082 1.104802 14 1 0 -0.032485 2.550596 -1.623121 15 16 0 -2.063861 -0.000049 0.788182 16 8 0 -1.815563 0.000153 2.170721 17 8 0 -3.157867 0.000048 -0.095147 18 1 0 -0.816871 1.041738 -2.211011 19 1 0 -0.816832 -1.041930 -2.210960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468959 1.473192 0.000000 4 C 2.875049 2.527052 1.488125 0.000000 5 C 2.438203 2.832891 2.527052 1.473193 0.000000 6 C 1.458312 2.438203 2.875049 2.468959 1.346698 7 H 4.044738 2.702763 2.137526 3.487181 4.664379 8 H 1.089199 2.134087 3.470688 3.962768 3.393768 9 H 2.129655 1.090243 2.187603 3.499405 3.923060 10 C 3.674747 2.441643 1.343656 2.486464 3.780758 11 C 4.218194 3.780758 2.486464 1.343656 2.441642 12 H 3.441830 3.923060 3.499405 2.187603 1.090243 13 H 2.184246 3.393768 3.962768 3.470688 2.134087 14 H 4.878445 4.664379 3.487181 2.137526 2.702763 15 S 4.992646 4.349576 3.499745 3.499750 4.349586 16 O 5.016953 4.640031 4.188464 4.188411 4.639943 17 O 6.102136 5.289100 4.197683 4.197638 5.289034 18 H 4.921347 4.222834 2.774067 2.143522 3.453913 19 H 4.602283 3.453913 2.143521 2.774066 4.222833 6 7 8 9 10 6 C 0.000000 7 H 4.878445 0.000000 8 H 2.184246 4.766015 0.000000 9 H 3.441830 2.438667 2.493058 0.000000 10 C 4.218194 1.080062 4.573270 2.637960 0.000000 11 C 3.674747 4.021355 5.305159 4.658788 2.941346 12 H 2.129655 5.614349 4.305563 5.013171 4.658788 13 H 1.089199 5.937518 2.458032 4.305563 5.305160 14 H 4.044738 5.101326 5.937518 5.614349 4.021356 15 S 4.992651 4.055436 5.848653 4.808338 3.477638 16 O 5.016911 4.907026 5.698194 5.075766 4.438076 17 O 6.102107 4.313852 7.016810 5.668685 3.780348 18 H 4.602284 3.723843 6.005283 4.927245 2.701443 19 H 4.921346 1.799313 5.562525 3.719133 1.081202 11 12 13 14 15 11 C 0.000000 12 H 2.637960 0.000000 13 H 4.573270 2.493058 0.000000 14 H 1.080062 2.438666 4.766015 0.000000 15 S 3.477646 4.808354 5.848660 4.055449 0.000000 16 O 4.437975 5.075622 5.698132 4.906869 1.404659 17 O 3.780247 5.668576 7.016767 4.313700 1.406101 18 H 1.081202 3.719133 5.562526 1.799313 3.411080 19 H 2.701442 4.927244 6.005282 3.723842 3.411078 16 17 18 19 16 O 0.000000 17 O 2.633617 0.000000 18 H 4.613227 3.322990 0.000000 19 H 4.613299 3.323075 2.083669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629147 0.5853278 0.5648991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3216606474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128048483670E-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=6.50D-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 -0.000008776 -0.000003856 0.000016506 2 6 0.000071916 0.000006161 -0.000076586 3 6 0.000144851 -0.000004221 -0.000181436 4 6 0.000144840 0.000004202 -0.000181414 5 6 0.000071900 -0.000006169 -0.000076571 6 6 -0.000008779 0.000003852 0.000016512 7 1 0.000018142 0.000000405 -0.000023377 8 1 -0.000008206 0.000000895 0.000006095 9 1 0.000006270 0.000000652 -0.000007140 10 6 0.000215677 0.000005822 -0.000267316 11 6 0.000215612 -0.000005837 -0.000267244 12 1 0.000006268 -0.000000652 -0.000007138 13 1 -0.000008206 -0.000000895 0.000006096 14 1 0.000018137 -0.000000405 -0.000023368 15 16 -0.000391181 -0.000000456 0.000674593 16 8 -0.000581662 0.000000291 0.000361478 17 8 0.000044865 0.000000213 0.000084366 18 1 0.000024162 -0.000000047 -0.000027025 19 1 0.000024170 0.000000047 -0.000027031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674593 RMS 0.000159915 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 = 0.008271493 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72603 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868308 -0.729118 0.528753 2 6 0 1.940190 -1.416432 -0.163920 3 6 0 0.890835 -0.744084 -0.949485 4 6 0 0.890810 0.744014 -0.949524 5 6 0 1.940145 1.416440 -0.163997 6 6 0 2.868285 0.729193 0.528713 7 1 0 -0.024488 -2.550657 -1.633287 8 1 0 3.643193 -1.228943 1.108469 9 1 0 1.928729 -2.506570 -0.173584 10 6 0 -0.016127 -1.470685 -1.623909 11 6 0 -0.016180 1.470550 -1.623982 12 1 0 1.928648 2.506577 -0.173721 13 1 0 3.643154 1.229076 1.108400 14 1 0 -0.024578 2.550521 -1.633416 15 16 0 -2.069154 -0.000056 0.797368 16 8 0 -1.831631 0.000161 2.181854 17 8 0 -3.157116 0.000054 -0.093427 18 1 0 -0.807181 1.041480 -2.223320 19 1 0 -0.807139 -1.041672 -2.223273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468970 1.473198 0.000000 4 C 2.875051 2.527034 1.488098 0.000000 5 C 2.438198 2.832872 2.527035 1.473198 0.000000 6 C 1.458311 2.438198 2.875052 2.468970 1.346699 7 H 4.044835 2.702862 2.137547 3.487142 4.664381 8 H 1.089194 2.134091 3.470697 3.962765 3.393758 9 H 2.129653 1.090241 2.187602 3.499380 3.923038 10 C 3.674757 2.441657 1.343643 2.486408 3.780718 11 C 4.218184 3.780718 2.486408 1.343643 2.441657 12 H 3.441824 3.923038 3.499380 2.187602 1.090241 13 H 2.184239 3.393759 3.962766 3.470697 2.134091 14 H 4.878503 4.664381 3.487142 2.137547 2.702862 15 S 4.998221 4.359477 3.516619 3.516626 4.359491 16 O 5.035277 4.662191 4.215567 4.215510 4.662098 17 O 6.101191 5.290930 4.203866 4.203818 5.290860 18 H 4.921193 4.222619 2.773833 2.143412 3.453868 19 H 4.602200 3.453867 2.143411 2.773832 4.222617 6 7 8 9 10 6 C 0.000000 7 H 4.878503 0.000000 8 H 2.184239 4.766134 0.000000 9 H 3.441824 2.438797 2.493065 0.000000 10 C 4.218184 1.080044 4.573287 2.637985 0.000000 11 C 3.674757 4.021226 5.305145 4.658735 2.941235 12 H 2.129653 5.614328 4.305553 5.013147 4.658735 13 H 1.089193 5.937577 2.458019 4.305553 5.305145 14 H 4.044835 5.101178 5.937577 5.614328 4.021226 15 S 4.998228 4.073611 5.851312 4.817513 3.498607 16 O 5.035233 4.932316 5.712841 5.096283 4.465789 17 O 6.101160 4.323269 7.014214 5.670574 3.790945 18 H 4.602201 3.723465 6.005120 4.926995 2.701117 19 H 4.921192 1.799350 5.562466 3.719157 1.081198 11 12 13 14 15 11 C 0.000000 12 H 2.637985 0.000000 13 H 4.573286 2.493065 0.000000 14 H 1.080045 2.438797 4.766134 0.000000 15 S 3.498617 4.817535 5.851322 4.073628 0.000000 16 O 4.465679 5.096130 5.712776 4.932145 1.404713 17 O 3.790836 5.670458 7.014168 4.323106 1.406121 18 H 1.081198 3.719157 5.562466 1.799350 3.435393 19 H 2.701116 4.926993 6.005119 3.723464 3.435391 16 17 18 19 16 O 0.000000 17 O 2.633213 0.000000 18 H 4.641055 3.338144 0.000000 19 H 4.641135 3.338237 2.083152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558101 0.5834212 0.5620584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0580640181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128739972602E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 -0.000007000 -0.000003731 0.000013002 2 6 0.000069168 0.000005947 -0.000073693 3 6 0.000137719 -0.000004090 -0.000171696 4 6 0.000137705 0.000004073 -0.000171666 5 6 0.000069151 -0.000005955 -0.000073675 6 6 -0.000007001 0.000003725 0.000013006 7 1 0.000017177 0.000000387 -0.000021982 8 1 -0.000007668 0.000000864 0.000005415 9 1 0.000006022 0.000000630 -0.000006855 10 6 0.000204390 0.000005572 -0.000251633 11 6 0.000204323 -0.000005583 -0.000251559 12 1 0.000006020 -0.000000631 -0.000006853 13 1 -0.000007669 -0.000000864 0.000005415 14 1 0.000017168 -0.000000388 -0.000021973 15 16 -0.000374019 -0.000000485 0.000646199 16 8 -0.000562866 0.000000308 0.000340386 17 8 0.000051502 0.000000224 0.000078893 18 1 0.000022935 -0.000000016 -0.000025363 19 1 0.000022942 0.000000014 -0.000025369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646199 RMS 0.000152828 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 = 0.008864929 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.97035 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868266 -0.729118 0.529355 2 6 0 1.942803 -1.416423 -0.166871 3 6 0 0.896218 -0.744071 -0.956130 4 6 0 0.896192 0.744001 -0.956167 5 6 0 1.942756 1.416430 -0.166948 6 6 0 2.868243 0.729193 0.529315 7 1 0 -0.016637 -2.550584 -1.643440 8 1 0 3.641026 -1.228937 1.111896 9 1 0 1.931536 -2.506558 -0.176800 10 6 0 -0.008331 -1.470631 -1.633806 11 6 0 -0.008386 1.470495 -1.633875 12 1 0 1.931453 2.506565 -0.176936 13 1 0 3.640987 1.229070 1.111827 14 1 0 -0.016731 2.550448 -1.643564 15 16 0 -2.074440 -0.000064 0.806577 16 8 0 -1.847931 0.000171 2.192964 17 8 0 -3.156159 0.000061 -0.091823 18 1 0 -0.797568 1.041229 -2.235462 19 1 0 -0.797524 -1.041423 -2.235419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468980 1.473203 0.000000 4 C 2.875053 2.527016 1.488071 0.000000 5 C 2.438192 2.832853 2.527017 1.473203 0.000000 6 C 1.458311 2.438193 2.875053 2.468980 1.346700 7 H 4.044929 2.702958 2.137567 3.487104 4.664382 8 H 1.089188 2.134094 3.470705 3.962762 3.393748 9 H 2.129651 1.090239 2.187601 3.499354 3.923017 10 C 3.674768 2.441671 1.343631 2.486353 3.780679 11 C 4.218174 3.780679 2.486353 1.343631 2.441671 12 H 3.441817 3.923017 3.499355 2.187601 1.090239 13 H 2.184232 3.393749 3.962762 3.470705 2.134094 14 H 4.878559 4.664382 3.487104 2.137567 2.702958 15 S 5.003871 4.369430 3.533482 3.533490 4.369448 16 O 5.053907 4.684573 4.242763 4.242702 4.684472 17 O 6.100104 5.292587 4.209813 4.209761 5.292512 18 H 4.921045 4.222411 2.773608 2.143307 3.453825 19 H 4.602122 3.453824 2.143306 2.773606 4.222410 6 7 8 9 10 6 C 0.000000 7 H 4.878559 0.000000 8 H 2.184232 4.766249 0.000000 9 H 3.441817 2.438924 2.493072 0.000000 10 C 4.218174 1.080028 4.573303 2.638009 0.000000 11 C 3.674768 4.021099 5.305130 4.658682 2.941127 12 H 2.129651 5.614307 4.305543 5.013123 4.658682 13 H 1.089188 5.937634 2.458007 4.305543 5.305130 14 H 4.044928 5.101032 5.937634 5.614307 4.021100 15 S 5.003879 4.091735 5.854050 4.826737 3.519495 16 O 5.053860 4.957619 5.727833 5.117015 4.493501 17 O 6.100071 4.332425 7.011498 5.672301 3.801246 18 H 4.602122 3.723099 6.004963 4.926753 2.700802 19 H 4.921044 1.799386 5.562409 3.719180 1.081195 11 12 13 14 15 11 C 0.000000 12 H 2.638009 0.000000 13 H 4.573303 2.493072 0.000000 14 H 1.080028 2.438923 4.766248 0.000000 15 S 3.519507 4.826765 5.854063 4.091756 0.000000 16 O 4.493381 5.116852 5.727763 4.957434 1.404768 17 O 3.801128 5.672178 7.011450 4.332249 1.406143 18 H 1.081195 3.719179 5.562410 1.799386 3.459580 19 H 2.700800 4.926751 6.004962 3.723098 3.459579 16 17 18 19 16 O 0.000000 17 O 2.632814 0.000000 18 H 4.668835 3.352935 0.000000 19 H 4.668923 3.353037 2.082652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488981 0.5814944 0.5592346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7972972723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129398558092E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=6.14D-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 -0.000005174 -0.000003599 0.000009604 2 6 0.000066407 0.000005724 -0.000070768 3 6 0.000130543 -0.000003950 -0.000161959 4 6 0.000130525 0.000003930 -0.000161931 5 6 0.000066392 -0.000005730 -0.000070748 6 6 -0.000005178 0.000003594 0.000009610 7 1 0.000016209 0.000000369 -0.000020605 8 1 -0.000007119 0.000000829 0.000004753 9 1 0.000005774 0.000000607 -0.000006566 10 6 0.000193024 0.000005307 -0.000236044 11 6 0.000192951 -0.000005319 -0.000235964 12 1 0.000005771 -0.000000608 -0.000006564 13 1 -0.000007120 -0.000000829 0.000004755 14 1 0.000016200 -0.000000369 -0.000020593 15 16 -0.000356928 -0.000000511 0.000617740 16 8 -0.000543817 0.000000322 0.000319151 17 8 0.000058155 0.000000234 0.000073571 18 1 0.000021688 0.000000015 -0.000023718 19 1 0.000021696 -0.000000015 -0.000023725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617740 RMS 0.000145746 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 = 0.009551399 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21466 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868293 -0.729118 0.529843 2 6 0 1.945440 -1.416414 -0.169851 3 6 0 0.901580 -0.744057 -0.962715 4 6 0 0.901553 0.743987 -0.962751 5 6 0 1.945393 1.416420 -0.169927 6 6 0 2.868269 0.729193 0.529803 7 1 0 -0.008855 -2.550514 -1.653438 8 1 0 3.638964 -1.228931 1.115139 9 1 0 1.934366 -2.506546 -0.180041 10 6 0 -0.000599 -1.470579 -1.643562 11 6 0 -0.000658 1.470442 -1.643628 12 1 0 1.934282 2.506552 -0.180175 13 1 0 3.638924 1.229063 1.115072 14 1 0 -0.008953 2.550377 -1.653557 15 16 0 -2.079719 -0.000072 0.815811 16 8 0 -1.864477 0.000182 2.204049 17 8 0 -3.154979 0.000069 -0.090346 18 1 0 -0.788047 1.040988 -2.247421 19 1 0 -0.787999 -1.041182 -2.247382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.468990 1.473207 0.000000 4 C 2.875055 2.526998 1.488044 0.000000 5 C 2.438187 2.832834 2.526998 1.473207 0.000000 6 C 1.458310 2.438187 2.875055 2.468990 1.346701 7 H 4.045019 2.703051 2.137587 3.487066 4.664382 8 H 1.089183 2.134098 3.470713 3.962758 3.393739 9 H 2.129649 1.090236 2.187600 3.499329 3.922995 10 C 3.674778 2.441685 1.343620 2.486299 3.780641 11 C 4.218165 3.780641 2.486299 1.343620 2.441685 12 H 3.441811 3.922995 3.499329 2.187600 1.090237 13 H 2.184225 3.393739 3.962758 3.470713 2.134098 14 H 4.878613 4.664382 3.487066 2.137587 2.703051 15 S 5.009601 4.379436 3.550326 3.550337 4.379458 16 O 5.072865 4.707188 4.270054 4.269988 4.707080 17 O 6.098864 5.294055 4.215498 4.215443 5.293976 18 H 4.920903 4.222211 2.773391 2.143206 3.453784 19 H 4.602046 3.453784 2.143205 2.773389 4.222210 6 7 8 9 10 6 C 0.000000 7 H 4.878613 0.000000 8 H 2.184224 4.766360 0.000000 9 H 3.441811 2.439045 2.493079 0.000000 10 C 4.218165 1.080012 4.573319 2.638032 0.000000 11 C 3.674778 4.020976 5.305116 4.658630 2.941020 12 H 2.129650 5.614286 4.305533 5.013099 4.658631 13 H 1.089183 5.937689 2.457994 4.305533 5.305116 14 H 4.045019 5.100891 5.937688 5.614286 4.020977 15 S 5.009612 4.109796 5.856878 4.836012 3.540289 16 O 5.072814 4.982930 5.743196 5.137974 4.521204 17 O 6.098830 4.341293 7.008658 5.673852 3.811220 18 H 4.602047 3.722746 6.004812 4.926519 2.700497 19 H 4.920902 1.799422 5.562355 3.719202 1.081193 11 12 13 14 15 11 C 0.000000 12 H 2.638032 0.000000 13 H 4.573318 2.493079 0.000000 14 H 1.080013 2.439045 4.766359 0.000000 15 S 3.540303 4.836048 5.856894 4.109822 0.000000 16 O 4.521073 5.137800 5.743122 4.982729 1.404825 17 O 3.811093 5.673721 7.008607 4.341104 1.406167 18 H 1.081193 3.719202 5.562356 1.799421 3.483621 19 H 2.700496 4.926518 6.004811 3.722745 3.483619 16 17 18 19 16 O 0.000000 17 O 2.632421 0.000000 18 H 4.696548 3.367322 0.000000 19 H 4.696646 3.367433 2.082169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421829 0.5795474 0.5564284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5394720342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130024316095E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=5.46D-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 -0.000003301 -0.000003446 0.000006329 2 6 0.000063654 0.000005480 -0.000067822 3 6 0.000123338 -0.000003801 -0.000152266 4 6 0.000123325 0.000003783 -0.000152232 5 6 0.000063632 -0.000005488 -0.000067802 6 6 -0.000003305 0.000003439 0.000006337 7 1 0.000015238 0.000000350 -0.000019239 8 1 -0.000006559 0.000000792 0.000004115 9 1 0.000005528 0.000000583 -0.000006278 10 6 0.000181618 0.000005032 -0.000220585 11 6 0.000181539 -0.000005041 -0.000220500 12 1 0.000005525 -0.000000583 -0.000006275 13 1 -0.000006559 -0.000000793 0.000004114 14 1 0.000015228 -0.000000351 -0.000019228 15 16 -0.000340010 -0.000000541 0.000589293 16 8 -0.000524543 0.000000339 0.000297795 17 8 0.000064800 0.000000247 0.000068433 18 1 0.000020423 0.000000041 -0.000022089 19 1 0.000020432 -0.000000042 -0.000022098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589293 RMS 0.000138692 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 = 0.010347635 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45897 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868396 -0.729117 0.530210 2 6 0 1.948105 -1.416404 -0.172862 3 6 0 0.906917 -0.744044 -0.969235 4 6 0 0.906889 0.743973 -0.969270 5 6 0 1.948057 1.416411 -0.172937 6 6 0 2.868372 0.729192 0.530170 7 1 0 -0.001151 -2.550446 -1.663271 8 1 0 3.637019 -1.228925 1.118187 9 1 0 1.937222 -2.506534 -0.183306 10 6 0 0.007058 -1.470527 -1.653165 11 6 0 0.006997 1.470390 -1.653227 12 1 0 1.937137 2.506540 -0.183439 13 1 0 3.636980 1.229057 1.118119 14 1 0 -0.001254 2.550308 -1.663383 15 16 0 -2.084989 -0.000082 0.825071 16 8 0 -1.881286 0.000194 2.215105 17 8 0 -3.153555 0.000077 -0.089008 18 1 0 -0.778633 1.040755 -2.259177 19 1 0 -0.778581 -1.040949 -2.259143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346703 0.000000 3 C 2.468999 1.473211 0.000000 4 C 2.875056 2.526980 1.488017 0.000000 5 C 2.438181 2.832815 2.526980 1.473211 0.000000 6 C 1.458309 2.438182 2.875056 2.468999 1.346703 7 H 4.045107 2.703140 2.137606 3.487029 4.664382 8 H 1.089177 2.134101 3.470720 3.962754 3.393728 9 H 2.129648 1.090234 2.187598 3.499303 3.922974 10 C 3.674788 2.441698 1.343609 2.486246 3.780604 11 C 4.218155 3.780604 2.486246 1.343609 2.441698 12 H 3.441804 3.922974 3.499304 2.187598 1.090235 13 H 2.184217 3.393729 3.962754 3.470720 2.134101 14 H 4.878664 4.664382 3.487029 2.137606 2.703140 15 S 5.015422 4.389498 3.567143 3.567157 4.389525 16 O 5.092174 4.730050 4.297439 4.297368 4.729935 17 O 6.097462 5.295318 4.220894 4.220835 5.295233 18 H 4.920767 4.222019 2.773181 2.143110 3.453745 19 H 4.601974 3.453745 2.143110 2.773180 4.222017 6 7 8 9 10 6 C 0.000000 7 H 4.878665 0.000000 8 H 2.184217 4.766467 0.000000 9 H 3.441804 2.439162 2.493087 0.000000 10 C 4.218156 1.079997 4.573334 2.638054 0.000000 11 C 3.674788 4.020857 5.305101 4.658580 2.940917 12 H 2.129648 5.614265 4.305523 5.013074 4.658580 13 H 1.089177 5.937741 2.457982 4.305523 5.305102 14 H 4.045107 5.100754 5.937740 5.614265 4.020857 15 S 5.015435 4.127782 5.859808 4.845339 3.560973 16 O 5.092120 5.008240 5.758963 5.159173 4.548888 17 O 6.097425 4.349842 7.005688 5.675210 3.820830 18 H 4.601975 3.722406 6.004666 4.926294 2.700203 19 H 4.920766 1.799456 5.562303 3.719224 1.081192 11 12 13 14 15 11 C 0.000000 12 H 2.638054 0.000000 13 H 4.573333 2.493087 0.000000 14 H 1.079997 2.439162 4.766466 0.000000 15 S 3.560990 4.845384 5.859828 4.127813 0.000000 16 O 4.548745 5.158987 5.758883 5.008021 1.404882 17 O 3.820692 5.675070 7.005634 4.349637 1.406191 18 H 1.081192 3.719224 5.562304 1.799456 3.507490 19 H 2.700202 4.926292 6.004665 3.722405 3.507489 16 17 18 19 16 O 0.000000 17 O 2.632035 0.000000 18 H 4.724173 3.381257 0.000000 19 H 4.724281 3.381379 2.081704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356694 0.5775802 0.5536408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2847138930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130617420866E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 -0.000001370 -0.000003294 0.000003167 2 6 0.000060899 0.000005225 -0.000064865 3 6 0.000116145 -0.000003636 -0.000142619 4 6 0.000116125 0.000003615 -0.000142582 5 6 0.000060881 -0.000005232 -0.000064842 6 6 -0.000001375 0.000003288 0.000003177 7 1 0.000014273 0.000000331 -0.000017899 8 1 -0.000005989 0.000000754 0.000003501 9 1 0.000005279 0.000000555 -0.000005985 10 6 0.000170207 0.000004739 -0.000205302 11 6 0.000170122 -0.000004746 -0.000205212 12 1 0.000005276 -0.000000556 -0.000005983 13 1 -0.000005988 -0.000000754 0.000003501 14 1 0.000014264 -0.000000332 -0.000017887 15 16 -0.000323349 -0.000000570 0.000560919 16 8 -0.000505104 0.000000352 0.000276340 17 8 0.000071408 0.000000262 0.000063549 18 1 0.000019143 0.000000063 -0.000020485 19 1 0.000019153 -0.000000063 -0.000020494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560919 RMS 0.000131688 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 = 0.011279578 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.70328 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868586 -0.729117 0.530446 2 6 0 1.950801 -1.416395 -0.175904 3 6 0 0.912223 -0.744031 -0.975682 4 6 0 0.912193 0.743959 -0.975716 5 6 0 1.950752 1.416401 -0.175978 6 6 0 2.868562 0.729191 0.530407 7 1 0 0.006466 -2.550380 -1.672925 8 1 0 3.635210 -1.228918 1.121022 9 1 0 1.940107 -2.506522 -0.186598 10 6 0 0.014631 -1.470478 -1.662603 11 6 0 0.014566 1.470340 -1.662660 12 1 0 1.940021 2.506528 -0.186729 13 1 0 3.635170 1.229050 1.120955 14 1 0 0.006357 2.550242 -1.673030 15 16 0 -2.090250 -0.000092 0.834355 16 8 0 -1.898373 0.000207 2.226129 17 8 0 -3.151867 0.000087 -0.087823 18 1 0 -0.769344 1.040530 -2.270708 19 1 0 -0.769288 -1.040725 -2.270680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.469008 1.473216 0.000000 4 C 2.875056 2.526962 1.487990 0.000000 5 C 2.438176 2.832796 2.526962 1.473216 0.000000 6 C 1.458308 2.438176 2.875057 2.469008 1.346704 7 H 4.045192 2.703226 2.137625 3.486992 4.664382 8 H 1.089171 2.134104 3.470727 3.962749 3.393718 9 H 2.129647 1.090232 2.187596 3.499278 3.922953 10 C 3.674798 2.441711 1.343598 2.486195 3.780568 11 C 4.218146 3.780567 2.486195 1.343598 2.441711 12 H 3.441797 3.922953 3.499278 2.187597 1.090232 13 H 2.184209 3.393718 3.962749 3.470727 2.134104 14 H 4.878714 4.664382 3.486992 2.137625 2.703226 15 S 5.021344 4.399617 3.583925 3.583941 4.399651 16 O 5.111864 4.753174 4.324920 4.324842 4.753050 17 O 6.095888 5.296358 4.225971 4.225907 5.296267 18 H 4.920636 4.221834 2.772980 2.143019 3.453708 19 H 4.601906 3.453708 2.143018 2.772978 4.221832 6 7 8 9 10 6 C 0.000000 7 H 4.878715 0.000000 8 H 2.184209 4.766570 0.000000 9 H 3.441797 2.439275 2.493094 0.000000 10 C 4.218146 1.079982 4.573348 2.638075 0.000000 11 C 3.674798 4.020741 5.305087 4.658530 2.940818 12 H 2.129647 5.614244 4.305512 5.013050 4.658530 13 H 1.089171 5.937791 2.457969 4.305512 5.305087 14 H 4.045192 5.100622 5.937790 5.614244 4.020742 15 S 5.021360 4.145677 5.862857 4.854721 3.581530 16 O 5.111806 5.033540 5.775167 5.180624 4.576541 17 O 6.095849 4.358038 7.002584 5.676359 3.830040 18 H 4.601906 3.722078 6.004526 4.926076 2.699921 19 H 4.920635 1.799490 5.562253 3.719245 1.081191 11 12 13 14 15 11 C 0.000000 12 H 2.638074 0.000000 13 H 4.573348 2.493094 0.000000 14 H 1.079983 2.439274 4.766569 0.000000 15 S 3.581550 4.854775 5.862881 4.145714 0.000000 16 O 4.576385 5.180424 5.775082 5.033301 1.404939 17 O 3.829890 5.676210 7.002526 4.357815 1.406216 18 H 1.081191 3.719245 5.562254 1.799489 3.531161 19 H 2.699919 4.926075 6.004525 3.722077 3.531161 16 17 18 19 16 O 0.000000 17 O 2.631657 0.000000 18 H 4.751686 3.394691 0.000000 19 H 4.751806 3.394825 2.081255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293634 0.5755927 0.5508725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0331624714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131178158468E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=5.75D-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=2.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000608 -0.000003110 0.000000150 2 6 0.000058163 0.000004946 -0.000061904 3 6 0.000108989 -0.000003462 -0.000133075 4 6 0.000108969 0.000003442 -0.000133033 5 6 0.000058141 -0.000004953 -0.000061879 6 6 0.000000603 0.000003102 0.000000159 7 1 0.000013308 0.000000310 -0.000016571 8 1 -0.000005403 0.000000711 0.000002907 9 1 0.000005038 0.000000529 -0.000005699 10 6 0.000158833 0.000004434 -0.000190232 11 6 0.000158742 -0.000004441 -0.000190134 12 1 0.000005034 -0.000000529 -0.000005694 13 1 -0.000005403 -0.000000712 0.000002909 14 1 0.000013296 -0.000000311 -0.000016557 15 16 -0.000307025 -0.000000610 0.000532712 16 8 -0.000485567 0.000000376 0.000254802 17 8 0.000077945 0.000000277 0.000058984 18 1 0.000017859 0.000000079 -0.000018917 19 1 0.000017870 -0.000000080 -0.000018926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532712 RMS 0.000124762 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 = 0.012375985 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94759 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868876 -0.729116 0.530542 2 6 0 1.953532 -1.416386 -0.178979 3 6 0 0.917493 -0.744017 -0.982049 4 6 0 0.917462 0.743945 -0.982081 5 6 0 1.953481 1.416392 -0.179051 6 6 0 2.868851 0.729191 0.530503 7 1 0 0.013981 -2.550317 -1.682385 8 1 0 3.633555 -1.228912 1.123628 9 1 0 1.943024 -2.506511 -0.189916 10 6 0 0.022106 -1.470431 -1.671858 11 6 0 0.022036 1.470292 -1.671910 12 1 0 1.942936 2.506515 -0.190045 13 1 0 3.633515 1.229044 1.123561 14 1 0 0.013866 2.550178 -1.682482 15 16 0 -2.095501 -0.000104 0.843662 16 8 0 -1.915758 0.000221 2.237113 17 8 0 -3.149893 0.000098 -0.086805 18 1 0 -0.760201 1.040314 -2.281991 19 1 0 -0.760139 -1.040510 -2.281969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346705 0.000000 3 C 2.469017 1.473220 0.000000 4 C 2.875057 2.526943 1.487963 0.000000 5 C 2.438170 2.832778 2.526944 1.473220 0.000000 6 C 1.458307 2.438170 2.875057 2.469017 1.346705 7 H 4.045274 2.703310 2.137644 3.486957 4.664381 8 H 1.089166 2.134107 3.470733 3.962743 3.393708 9 H 2.129646 1.090230 2.187594 3.499252 3.922931 10 C 3.674807 2.441723 1.343589 2.486145 3.780532 11 C 4.218137 3.780532 2.486145 1.343589 2.441723 12 H 3.441791 3.922931 3.499252 2.187595 1.090230 13 H 2.184201 3.393708 3.962744 3.470733 2.134107 14 H 4.878762 4.664381 3.486957 2.137644 2.703309 15 S 5.027379 4.409798 3.600662 3.600680 4.409837 16 O 5.131963 4.776576 4.352494 4.352410 4.776442 17 O 6.094133 5.297157 4.230697 4.230627 5.297059 18 H 4.920510 4.221655 2.772786 2.142931 3.453673 19 H 4.601840 3.453673 2.142930 2.772785 4.221654 6 7 8 9 10 6 C 0.000000 7 H 4.878763 0.000000 8 H 2.184201 4.766669 0.000000 9 H 3.441791 2.439382 2.493101 0.000000 10 C 4.218138 1.079968 4.573362 2.638094 0.000000 11 C 3.674807 4.020630 5.305073 4.658482 2.940722 12 H 2.129646 5.614223 4.305502 5.013026 4.658482 13 H 1.089165 5.937838 2.457956 4.305502 5.305073 14 H 4.045273 5.100494 5.937838 5.614223 4.020631 15 S 5.027399 4.163462 5.866041 4.864159 3.601939 16 O 5.131900 5.058814 5.791847 5.202343 4.604149 17 O 6.094090 4.365844 6.999342 5.677282 3.838805 18 H 4.601841 3.721762 6.004391 4.925867 2.699649 19 H 4.920509 1.799522 5.562206 3.719265 1.081191 11 12 13 14 15 11 C 0.000000 12 H 2.638093 0.000000 13 H 4.573361 2.493101 0.000000 14 H 1.079969 2.439382 4.766668 0.000000 15 S 3.601962 4.864223 5.866070 4.163505 0.000000 16 O 4.603978 5.202127 5.791756 5.058552 1.404995 17 O 3.838641 5.677121 6.999280 4.365600 1.406241 18 H 1.081191 3.719265 5.562206 1.799522 3.554603 19 H 2.699647 4.925865 6.004390 3.721761 3.554604 16 17 18 19 16 O 0.000000 17 O 2.631290 0.000000 18 H 4.779059 3.407568 0.000000 19 H 4.779192 3.407717 2.080824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232720 0.5735848 0.5481246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7849780244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131706933544E-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=6.56D-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= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-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 0.000002624 -0.000002931 -0.000002737 2 6 0.000055485 0.000004647 -0.000058948 3 6 0.000101882 -0.000003264 -0.000123648 4 6 0.000101861 0.000003242 -0.000123601 5 6 0.000055459 -0.000004654 -0.000058919 6 6 0.000002618 0.000002922 -0.000002725 7 1 0.000012362 0.000000288 -0.000015279 8 1 -0.000004809 0.000000666 0.000002345 9 1 0.000004796 0.000000497 -0.000005406 10 6 0.000147544 0.000004124 -0.000175438 11 6 0.000147442 -0.000004126 -0.000175331 12 1 0.000004793 -0.000000498 -0.000005404 13 1 -0.000004809 -0.000000667 0.000002345 14 1 0.000012349 -0.000000289 -0.000015265 15 16 -0.000291108 -0.000000637 0.000504702 16 8 -0.000465992 0.000000393 0.000233264 17 8 0.000084354 0.000000287 0.000054804 18 1 0.000016570 0.000000096 -0.000017375 19 1 0.000016580 -0.000000098 -0.000017383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504702 RMS 0.000117938 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 = 0.013656485 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.19190 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869278 -0.729116 0.530486 2 6 0 1.956300 -1.416377 -0.182088 3 6 0 0.922721 -0.744004 -0.988325 4 6 0 0.922689 0.743932 -0.988354 5 6 0 1.956249 1.416382 -0.182159 6 6 0 2.869253 0.729190 0.530448 7 1 0 0.021383 -2.550256 -1.691634 8 1 0 3.632075 -1.228906 1.125985 9 1 0 1.945976 -2.506499 -0.193263 10 6 0 0.029470 -1.470385 -1.680913 11 6 0 0.029395 1.470246 -1.680958 12 1 0 1.945886 2.506503 -0.193389 13 1 0 3.632034 1.229037 1.125918 14 1 0 0.021261 2.550116 -1.691722 15 16 0 -2.100742 -0.000117 0.852992 16 8 0 -1.933460 0.000238 2.248050 17 8 0 -3.147610 0.000109 -0.085969 18 1 0 -0.751224 1.040106 -2.292997 19 1 0 -0.751156 -1.040303 -2.292982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.469026 1.473223 0.000000 4 C 2.875057 2.526925 1.487936 0.000000 5 C 2.438164 2.832759 2.526925 1.473223 0.000000 6 C 1.458305 2.438164 2.875058 2.469026 1.346707 7 H 4.045352 2.703389 2.137662 3.486922 4.664380 8 H 1.089159 2.134109 3.470739 3.962738 3.393697 9 H 2.129645 1.090228 2.187592 3.499226 3.922910 10 C 3.674816 2.441734 1.343580 2.486097 3.780498 11 C 4.218129 3.780498 2.486097 1.343579 2.441734 12 H 3.441784 3.922910 3.499227 2.187592 1.090228 13 H 2.184193 3.393697 3.962738 3.470739 2.134109 14 H 4.878808 4.664380 3.486923 2.137663 2.703389 15 S 5.033542 4.420042 3.617340 3.617361 4.420088 16 O 5.152502 4.800272 4.380159 4.380067 4.800127 17 O 6.092186 5.297695 4.235038 4.234962 5.297590 18 H 4.920389 4.221484 2.772600 2.142847 3.453639 19 H 4.601777 3.453639 2.142846 2.772598 4.221482 6 7 8 9 10 6 C 0.000000 7 H 4.878809 0.000000 8 H 2.184193 4.766764 0.000000 9 H 3.441784 2.439485 2.493108 0.000000 10 C 4.218129 1.079954 4.573374 2.638111 0.000000 11 C 3.674816 4.020524 5.305059 4.658435 2.940631 12 H 2.129646 5.614202 4.305492 5.013002 4.658435 13 H 1.089159 5.937884 2.457943 4.305492 5.305059 14 H 4.045352 5.100372 5.937883 5.614202 4.020524 15 S 5.033565 4.181118 5.869381 4.873656 3.622177 16 O 5.152435 5.084048 5.809045 5.224344 4.631693 17 O 6.092140 4.373219 6.995959 5.677959 3.847082 18 H 4.601778 3.721460 6.004262 4.925665 2.699388 19 H 4.920388 1.799554 5.562160 3.719284 1.081192 11 12 13 14 15 11 C 0.000000 12 H 2.638111 0.000000 13 H 4.573374 2.493108 0.000000 14 H 1.079955 2.439484 4.766763 0.000000 15 S 3.622204 4.873731 5.869415 4.181167 0.000000 16 O 4.631505 5.224109 5.808946 5.083760 1.405052 17 O 3.846902 5.677786 6.995893 4.372953 1.406266 18 H 1.081192 3.719284 5.562160 1.799554 3.577780 19 H 2.699386 4.925663 6.004260 3.721458 3.577782 16 17 18 19 16 O 0.000000 17 O 2.630933 0.000000 18 H 4.806258 3.419829 0.000000 19 H 4.806407 3.419994 2.080409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174034 0.5715562 0.5453979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5403379810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132204272700E-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=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 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 0.000004684 -0.000002738 -0.000005475 2 6 0.000052846 0.000004330 -0.000056009 3 6 0.000094874 -0.000003057 -0.000114381 4 6 0.000094848 0.000003034 -0.000114332 5 6 0.000052819 -0.000004337 -0.000055976 6 6 0.000004677 0.000002728 -0.000005463 7 1 0.000011422 0.000000267 -0.000014011 8 1 -0.000004206 0.000000619 0.000001811 9 1 0.000004562 0.000000463 -0.000005120 10 6 0.000136384 0.000003797 -0.000160951 11 6 0.000136277 -0.000003801 -0.000160836 12 1 0.000004558 -0.000000464 -0.000005116 13 1 -0.000004205 -0.000000620 0.000001812 14 1 0.000011409 -0.000000266 -0.000013997 15 16 -0.000275700 -0.000000674 0.000477005 16 8 -0.000446444 0.000000418 0.000211727 17 8 0.000090617 0.000000300 0.000051076 18 1 0.000015283 0.000000107 -0.000015877 19 1 0.000015295 -0.000000107 -0.000015886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477005 RMS 0.000111247 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 = 0.015169837 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43620 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869809 -0.729115 0.530264 2 6 0 1.959112 -1.416368 -0.185233 3 6 0 0.927901 -0.743991 -0.994499 4 6 0 0.927866 0.743918 -0.994527 5 6 0 1.959059 1.416372 -0.185302 6 6 0 2.869783 0.729188 0.530227 7 1 0 0.028655 -2.550198 -1.700652 8 1 0 3.630794 -1.228899 1.128070 9 1 0 1.948968 -2.506487 -0.196639 10 6 0 0.036706 -1.470342 -1.689747 11 6 0 0.036626 1.470202 -1.689785 12 1 0 1.948875 2.506491 -0.196762 13 1 0 3.630753 1.229031 1.128004 14 1 0 0.028524 2.550058 -1.700729 15 16 0 -2.105971 -0.000133 0.862342 16 8 0 -1.951500 0.000257 2.258932 17 8 0 -3.144994 0.000123 -0.085331 18 1 0 -0.742438 1.039907 -2.303695 19 1 0 -0.742364 -1.040104 -2.303689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346708 0.000000 3 C 2.469035 1.473227 0.000000 4 C 2.875057 2.526907 1.487909 0.000000 5 C 2.438158 2.832740 2.526907 1.473227 0.000000 6 C 1.458303 2.438158 2.875058 2.469035 1.346708 7 H 4.045428 2.703466 2.137680 3.486889 4.664378 8 H 1.089153 2.134112 3.470745 3.962732 3.393686 9 H 2.129645 1.090226 2.187590 3.499200 3.922888 10 C 3.674825 2.441745 1.343571 2.486050 3.780465 11 C 4.218120 3.780465 2.486050 1.343571 2.441744 12 H 3.441777 3.922888 3.499201 2.187590 1.090226 13 H 2.184185 3.393687 3.962732 3.470745 2.134111 14 H 4.878853 4.664378 3.486889 2.137681 2.703466 15 S 5.039849 4.430354 3.633945 3.633970 4.430407 16 O 5.173518 4.824277 4.407909 4.407808 4.824120 17 O 6.090041 5.297955 4.238958 4.238875 5.297841 18 H 4.920274 4.221320 2.772421 2.142767 3.453607 19 H 4.601717 3.453607 2.142766 2.772419 4.221318 6 7 8 9 10 6 C 0.000000 7 H 4.878853 0.000000 8 H 2.184184 4.766855 0.000000 9 H 3.441777 2.439583 2.493115 0.000000 10 C 4.218121 1.079941 4.573386 2.638126 0.000000 11 C 3.674825 4.020423 5.305045 4.658389 2.940544 12 H 2.129645 5.614181 4.305481 5.012977 4.658390 13 H 1.089153 5.937927 2.457930 4.305481 5.305046 14 H 4.045427 5.100256 5.937926 5.614181 4.020423 15 S 5.039875 4.198619 5.872900 4.883214 3.642216 16 O 5.173445 5.109221 5.826807 5.246641 4.659152 17 O 6.089992 4.380120 6.992435 5.678374 3.854820 18 H 4.601718 3.721170 6.004137 4.925471 2.699139 19 H 4.920273 1.799586 5.562115 3.719302 1.081194 11 12 13 14 15 11 C 0.000000 12 H 2.638126 0.000000 13 H 4.573385 2.493115 0.000000 14 H 1.079941 2.439582 4.766854 0.000000 15 S 3.642246 4.883302 5.872940 4.198675 0.000000 16 O 4.658943 5.246386 5.826700 5.108903 1.405107 17 O 3.854622 5.678186 6.992364 4.379828 1.406291 18 H 1.081194 3.719301 5.562116 1.799585 3.600652 19 H 2.699137 4.925469 6.004135 3.721168 3.600654 16 17 18 19 16 O 0.000000 17 O 2.630589 0.000000 18 H 4.833246 3.431409 0.000000 19 H 4.833412 3.431591 2.080011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117676 0.5695065 0.5426938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2994466862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132670825092E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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= 24 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 0.000006782 -0.000002514 -0.000008059 2 6 0.000050257 0.000003987 -0.000053104 3 6 0.000088011 -0.000002825 -0.000105300 4 6 0.000087994 0.000002803 -0.000105259 5 6 0.000050228 -0.000003995 -0.000053071 6 6 0.000006777 0.000002506 -0.000008042 7 1 0.000010506 0.000000243 -0.000012782 8 1 -0.000003594 0.000000568 0.000001309 9 1 0.000004334 0.000000429 -0.000004838 10 6 0.000125383 0.000003461 -0.000146819 11 6 0.000125260 -0.000003463 -0.000146688 12 1 0.000004328 -0.000000428 -0.000004834 13 1 -0.000003595 -0.000000569 0.000001311 14 1 0.000010487 -0.000000243 -0.000012765 15 16 -0.000260890 -0.000000714 0.000449708 16 8 -0.000426985 0.000000441 0.000190227 17 8 0.000096701 0.000000316 0.000047860 18 1 0.000014001 0.000000110 -0.000014421 19 1 0.000014014 -0.000000113 -0.000014433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449708 RMS 0.000104717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016957572 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.68051 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870485 -0.729114 0.529864 2 6 0 1.961972 -1.416358 -0.188415 3 6 0 0.933024 -0.743979 -1.000559 4 6 0 0.932987 0.743904 -1.000584 5 6 0 1.961917 1.416362 -0.188481 6 6 0 2.870459 0.729187 0.529828 7 1 0 0.035780 -2.550143 -1.709415 8 1 0 3.629741 -1.228892 1.129859 9 1 0 1.952004 -2.506475 -0.200044 10 6 0 0.043798 -1.470302 -1.698336 11 6 0 0.043710 1.470161 -1.698365 12 1 0 1.951908 2.506478 -0.200164 13 1 0 3.629699 1.229024 1.129794 14 1 0 0.035638 2.550002 -1.709479 15 16 0 -2.111188 -0.000150 0.871706 16 8 0 -1.969899 0.000278 2.269746 17 8 0 -3.142020 0.000138 -0.084907 18 1 0 -0.733874 1.039716 -2.314049 19 1 0 -0.733791 -1.039914 -2.314053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346709 0.000000 3 C 2.469043 1.473230 0.000000 4 C 2.875057 2.526888 1.487883 0.000000 5 C 2.438152 2.832721 2.526888 1.473230 0.000000 6 C 1.458301 2.438152 2.875058 2.469043 1.346709 7 H 4.045500 2.703539 2.137698 3.486857 4.664377 8 H 1.089147 2.134114 3.470750 3.962726 3.393675 9 H 2.129644 1.090224 2.187587 3.499175 3.922867 10 C 3.674833 2.441754 1.343563 2.486006 3.780433 11 C 4.218113 3.780433 2.486006 1.343562 2.441754 12 H 3.441770 3.922867 3.499175 2.187587 1.090224 13 H 2.184176 3.393675 3.962726 3.470750 2.134113 14 H 4.878895 4.664377 3.486857 2.137699 2.703539 15 S 5.046317 4.440736 3.650464 3.650492 4.440799 16 O 5.195048 4.848611 4.435739 4.435627 4.848439 17 O 6.087690 5.297916 4.242418 4.242327 5.297791 18 H 4.920163 4.221162 2.772250 2.142690 3.453577 19 H 4.601659 3.453576 2.142689 2.772248 4.221160 6 7 8 9 10 6 C 0.000000 7 H 4.878896 0.000000 8 H 2.184175 4.766942 0.000000 9 H 3.441770 2.439676 2.493122 0.000000 10 C 4.218113 1.079928 4.573396 2.638140 0.000000 11 C 3.674833 4.020327 5.305031 4.658345 2.940463 12 H 2.129645 5.614161 4.305471 5.012953 4.658345 13 H 1.089147 5.937968 2.457916 4.305471 5.305032 14 H 4.045500 5.100145 5.937967 5.614161 4.020328 15 S 5.046348 4.215937 5.876625 4.892836 3.662025 16 O 5.194968 5.134308 5.845183 5.269250 4.686497 17 O 6.087636 4.386499 6.988770 5.678507 3.861966 18 H 4.601661 3.720892 6.004017 4.925284 2.698901 19 H 4.920162 1.799616 5.562072 3.719318 1.081196 11 12 13 14 15 11 C 0.000000 12 H 2.638139 0.000000 13 H 4.573395 2.493122 0.000000 14 H 1.079928 2.439675 4.766941 0.000000 15 S 3.662057 4.892938 5.876671 4.215999 0.000000 16 O 4.686265 5.268972 5.845067 5.133956 1.405162 17 O 3.861747 5.678303 6.988693 4.386177 1.406315 18 H 1.081197 3.719318 5.562073 1.799616 3.623168 19 H 2.698899 4.925282 6.004016 3.720891 3.623174 16 17 18 19 16 O 0.000000 17 O 2.630259 0.000000 18 H 4.859976 3.442232 0.000000 19 H 4.860162 3.442436 2.079630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063761 0.5674355 0.5400134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0625384573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133107359879E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-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 0.000008906 -0.000002290 -0.000010474 2 6 0.000047759 0.000003628 -0.000050259 3 6 0.000081297 -0.000002583 -0.000096434 4 6 0.000081269 0.000002558 -0.000096379 5 6 0.000047726 -0.000003634 -0.000050222 6 6 0.000008899 0.000002282 -0.000010460 7 1 0.000009598 0.000000219 -0.000011579 8 1 -0.000002977 0.000000513 0.000000843 9 1 0.000004113 0.000000391 -0.000004559 10 6 0.000114607 0.000003112 -0.000133099 11 6 0.000114473 -0.000003114 -0.000132962 12 1 0.000004108 -0.000000392 -0.000004555 13 1 -0.000002978 -0.000000514 0.000000844 14 1 0.000009581 -0.000000219 -0.000011562 15 16 -0.000246749 -0.000000756 0.000422883 16 8 -0.000407682 0.000000467 0.000168790 17 8 0.000102570 0.000000333 0.000045230 18 1 0.000012732 0.000000113 -0.000013017 19 1 0.000012748 -0.000000113 -0.000013030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422883 RMS 0.000098380 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 = 0.019080101 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92481 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871328 -0.729113 0.529270 2 6 0 1.964888 -1.416349 -0.191635 3 6 0 0.938083 -0.743966 -1.006491 4 6 0 0.938044 0.743891 -1.006513 5 6 0 1.964831 1.416353 -0.191699 6 6 0 2.871301 0.729186 0.529234 7 1 0 0.042737 -2.550091 -1.717895 8 1 0 3.628945 -1.228886 1.131324 9 1 0 1.955091 -2.506462 -0.203481 10 6 0 0.050724 -1.470264 -1.706651 11 6 0 0.050628 1.470122 -1.706670 12 1 0 1.954992 2.506465 -0.203597 13 1 0 3.628902 1.229017 1.131259 14 1 0 0.042582 2.549949 -1.717944 15 16 0 -2.116393 -0.000169 0.881079 16 8 0 -1.988679 0.000302 2.280479 17 8 0 -3.138661 0.000155 -0.084715 18 1 0 -0.725561 1.039534 -2.324018 19 1 0 -0.725469 -1.039733 -2.324033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346711 0.000000 3 C 2.469052 1.473234 0.000000 4 C 2.875057 2.526870 1.487857 0.000000 5 C 2.438146 2.832702 2.526870 1.473234 0.000000 6 C 1.458299 2.438146 2.875058 2.469052 1.346711 7 H 4.045570 2.703610 2.137716 3.486826 4.664375 8 H 1.089140 2.134115 3.470755 3.962719 3.393663 9 H 2.129644 1.090222 2.187584 3.499149 3.922845 10 C 3.674840 2.441763 1.343555 2.485963 3.780402 11 C 4.218105 3.780402 2.485963 1.343555 2.441762 12 H 3.441763 3.922845 3.499149 2.187584 1.090222 13 H 2.184167 3.393664 3.962720 3.470755 2.134115 14 H 4.878936 4.664375 3.486827 2.137716 2.703609 15 S 5.052968 4.451195 3.666876 3.666907 4.451267 16 O 5.217130 4.873288 4.463635 4.463512 4.873100 17 O 6.085127 5.297559 4.245377 4.245277 5.297423 18 H 4.920058 4.221011 2.772086 2.142617 3.453547 19 H 4.601605 3.453546 2.142615 2.772083 4.221009 6 7 8 9 10 6 C 0.000000 7 H 4.878936 0.000000 8 H 2.184166 4.767024 0.000000 9 H 3.441763 2.439765 2.493129 0.000000 10 C 4.218106 1.079915 4.573405 2.638151 0.000000 11 C 3.674840 4.020237 5.305017 4.658303 2.940386 12 H 2.129644 5.614141 4.305460 5.012928 4.658303 13 H 1.089140 5.938007 2.457903 4.305460 5.305018 14 H 4.045570 5.100040 5.938006 5.614141 4.020237 15 S 5.053003 4.233038 5.880584 4.902526 3.681565 16 O 5.217042 5.159278 5.864227 5.292187 4.713696 17 O 6.085069 4.392303 6.984968 5.678340 3.868460 18 H 4.601606 3.720628 6.003902 4.925105 2.698675 19 H 4.920057 1.799646 5.562031 3.719333 1.081200 11 12 13 14 15 11 C 0.000000 12 H 2.638150 0.000000 13 H 4.573404 2.493129 0.000000 14 H 1.079916 2.439764 4.767024 0.000000 15 S 3.681600 4.902644 5.880638 4.233107 0.000000 16 O 4.713438 5.291883 5.864099 5.158886 1.405215 17 O 3.868217 5.678118 6.984885 4.391947 1.406339 18 H 1.081200 3.719333 5.562032 1.799646 3.645277 19 H 2.698673 4.925103 6.003901 3.720626 3.645286 16 17 18 19 16 O 0.000000 17 O 2.629943 0.000000 18 H 4.886395 3.452222 0.000000 19 H 4.886604 3.452450 2.079266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012425 0.5653428 0.5373583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8298785891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133514762169E-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=6.60D-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= 26 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 0.000011052 -0.000002048 -0.000012730 2 6 0.000045343 0.000003246 -0.000047466 3 6 0.000074777 -0.000002320 -0.000087817 4 6 0.000074747 0.000002294 -0.000087757 5 6 0.000045307 -0.000003252 -0.000047427 6 6 0.000011045 0.000002039 -0.000012713 7 1 0.000008719 0.000000194 -0.000010420 8 1 -0.000002359 0.000000456 0.000000411 9 1 0.000003900 0.000000352 -0.000004286 10 6 0.000104078 0.000002756 -0.000119813 11 6 0.000103932 -0.000002758 -0.000119667 12 1 0.000003894 -0.000000352 -0.000004281 13 1 -0.000002359 -0.000000456 0.000000413 14 1 0.000008701 -0.000000194 -0.000010401 15 16 -0.000233364 -0.000000801 0.000396621 16 8 -0.000388587 0.000000496 0.000147445 17 8 0.000108198 0.000000350 0.000043232 18 1 0.000011480 0.000000109 -0.000011664 19 1 0.000011495 -0.000000109 -0.000011678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396621 RMS 0.000092262 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 = 0.021600821 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16911 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872359 -0.729112 0.528462 2 6 0 1.967867 -1.416340 -0.194895 3 6 0 0.943069 -0.743954 -1.012277 4 6 0 0.943026 0.743878 -1.012295 5 6 0 1.967807 1.416343 -0.194956 6 6 0 2.872331 0.729185 0.528427 7 1 0 0.049502 -2.550042 -1.726060 8 1 0 3.628442 -1.228879 1.132434 9 1 0 1.958236 -2.506450 -0.206951 10 6 0 0.057461 -1.470229 -1.714660 11 6 0 0.057355 1.470086 -1.714668 12 1 0 1.958133 2.506453 -0.207062 13 1 0 3.628399 1.229010 1.132370 14 1 0 0.049334 2.549899 -1.726093 15 16 0 -2.121584 -0.000192 0.890454 16 8 0 -2.007862 0.000330 2.291112 17 8 0 -3.134892 0.000174 -0.084771 18 1 0 -0.717537 1.039359 -2.333554 19 1 0 -0.717434 -1.039559 -2.333583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875057 2.526852 1.487831 0.000000 5 C 2.438139 2.832682 2.526852 1.473237 0.000000 6 C 1.458297 2.438140 2.875058 2.469060 1.346712 7 H 4.045637 2.703677 2.137733 3.486797 4.664374 8 H 1.089133 2.134117 3.470759 3.962713 3.393652 9 H 2.129644 1.090220 2.187581 3.499123 3.922823 10 C 3.674847 2.441770 1.343547 2.485923 3.780373 11 C 4.218098 3.780373 2.485923 1.343547 2.441770 12 H 3.441756 3.922823 3.499124 2.187581 1.090220 13 H 2.184157 3.393652 3.962713 3.470759 2.134117 14 H 4.878975 4.664374 3.486798 2.137734 2.703677 15 S 5.059825 4.461734 3.683160 3.683196 4.461817 16 O 5.239806 4.898327 4.491584 4.491447 4.898119 17 O 6.082349 5.296865 4.247794 4.247683 5.296717 18 H 4.919957 4.220867 2.771929 2.142547 3.453519 19 H 4.601553 3.453518 2.142545 2.771926 4.220864 6 7 8 9 10 6 C 0.000000 7 H 4.878976 0.000000 8 H 2.184157 4.767103 0.000000 9 H 3.441756 2.439848 2.493136 0.000000 10 C 4.218099 1.079902 4.573413 2.638160 0.000000 11 C 3.674847 4.020152 5.305004 4.658262 2.940315 12 H 2.129644 5.614122 4.305449 5.012903 4.658262 13 H 1.089133 5.938044 2.457889 4.305449 5.305005 14 H 4.045636 5.099941 5.938043 5.614122 4.020153 15 S 5.059866 4.249883 5.884814 4.912288 3.700793 16 O 5.239711 5.184093 5.883996 5.315468 4.740708 17 O 6.082285 4.397476 6.981035 5.677856 3.874240 18 H 4.601554 3.720376 6.003792 4.924933 2.698460 19 H 4.919956 1.799676 5.561992 3.719347 1.081205 11 12 13 14 15 11 C 0.000000 12 H 2.638159 0.000000 13 H 4.573412 2.493136 0.000000 14 H 1.079903 2.439847 4.767102 0.000000 15 S 3.700832 4.912423 5.884876 4.249960 0.000000 16 O 4.740419 5.315133 5.883857 5.183656 1.405267 17 O 3.873970 5.677613 6.980943 4.397081 1.406363 18 H 1.081205 3.719347 5.561993 1.799675 3.666912 19 H 2.698457 4.924931 6.003790 3.720374 3.666925 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 4.912439 3.461290 0.000000 19 H 4.912675 3.461546 2.078918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963825 0.5632277 0.5347302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6017746545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_irc.chk" B after Tr= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894027426E-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=6.61D-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= 26 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 0.000013217 -0.000001793 -0.000014821 2 6 0.000043026 0.000002844 -0.000044742 3 6 0.000068471 -0.000002037 -0.000079474 4 6 0.000068439 0.000002010 -0.000079408 5 6 0.000042986 -0.000002851 -0.000044699 6 6 0.000013208 0.000001783 -0.000014803 7 1 0.000007867 0.000000169 -0.000009303 8 1 -0.000001739 0.000000396 0.000000014 9 1 0.000003696 0.000000311 -0.000004020 10 6 0.000093838 0.000002393 -0.000107002 11 6 0.000093681 -0.000002393 -0.000106844 12 1 0.000003690 -0.000000311 -0.000004015 13 1 -0.000001739 -0.000000396 0.000000015 14 1 0.000007847 -0.000000168 -0.000009283 15 16 -0.000220810 -0.000000849 0.000370988 16 8 -0.000369760 0.000000526 0.000126214 17 8 0.000113567 0.000000368 0.000041930 18 1 0.000010248 0.000000100 -0.000010367 19 1 0.000010265 -0.000000101 -0.000010382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370988 RMS 0.000086395 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 = 0.024598733 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.41341 # 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 -14.41341 2 -0.01735 -14.16911 3 -0.01731 -13.92481 4 -0.01727 -13.68051 5 -0.01722 -13.43620 6 -0.01717 -13.19190 7 -0.01712 -12.94759 8 -0.01706 -12.70328 9 -0.01700 -12.45897 10 -0.01694 -12.21466 11 -0.01688 -11.97035 12 -0.01681 -11.72603 13 -0.01673 -11.48172 14 -0.01666 -11.23741 15 -0.01658 -10.99310 16 -0.01650 -10.74878 17 -0.01641 -10.50447 18 -0.01632 -10.26015 19 -0.01623 -10.01584 20 -0.01614 -9.77153 21 -0.01604 -9.52721 22 -0.01593 -9.28290 23 -0.01583 -9.03859 24 -0.01572 -8.79427 25 -0.01560 -8.54996 26 -0.01548 -8.30564 27 -0.01536 -8.06133 28 -0.01523 -7.81702 29 -0.01510 -7.57271 30 -0.01495 -7.32840 31 -0.01480 -7.08409 32 -0.01464 -6.83978 33 -0.01447 -6.59546 34 -0.01429 -6.35115 35 -0.01409 -6.10684 36 -0.01388 -5.86253 37 -0.01366 -5.61822 38 -0.01341 -5.37391 39 -0.01315 -5.12960 40 -0.01286 -4.88530 41 -0.01255 -4.64101 42 -0.01221 -4.39673 43 -0.01184 -4.15245 44 -0.01143 -3.90819 45 -0.01098 -3.66393 46 -0.01049 -3.41967 47 -0.00995 -3.17542 48 -0.00935 -2.93118 49 -0.00869 -2.68693 50 -0.00797 -2.44267 51 -0.00718 -2.19841 52 -0.00633 -1.95414 53 -0.00543 -1.70987 54 -0.00448 -1.46559 55 -0.00351 -1.22131 56 -0.00254 -0.97703 57 -0.00162 -0.73275 58 -0.00082 -0.48849 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24427 62 -0.00137 0.48850 63 -0.00340 0.73277 64 -0.00648 0.97705 65 -0.01053 1.22134 66 -0.01537 1.46562 67 -0.02078 1.70991 68 -0.02655 1.95419 69 -0.03252 2.19847 70 -0.03854 2.44275 71 -0.04449 2.68703 72 -0.05025 2.93131 73 -0.05572 3.17559 74 -0.06083 3.41986 75 -0.06549 3.66410 76 -0.06965 3.90832 77 -0.07326 4.15246 78 -0.07631 4.39649 79 -0.07884 4.64037 80 -0.08093 4.88415 81 -0.08267 5.12799 82 -0.08415 5.37198 83 -0.08540 5.61604 84 -0.08648 5.86009 85 -0.08741 6.10408 86 -0.08822 6.34803 87 -0.08895 6.59201 88 -0.08963 6.83607 89 -0.09026 7.08022 90 -0.09087 7.32444 91 -0.09145 7.56870 92 -0.09202 7.81298 93 -0.09257 8.05728 94 -0.09310 8.30159 95 -0.09362 8.54590 96 -0.09413 8.79021 97 -0.09462 9.03452 98 -0.09510 9.27883 99 -0.09556 9.52314 100 -0.09601 9.76745 101 -0.09645 10.01177 102 -0.09687 10.25608 103 -0.09729 10.50039 104 -0.09769 10.74470 105 -0.09807 10.98902 106 -0.09845 11.23333 107 -0.09881 11.47764 108 -0.09916 11.72196 109 -0.09950 11.96627 110 -0.09983 12.21058 111 -0.10015 12.45489 112 -0.10045 12.69921 113 -0.10075 12.94352 114 -0.10103 13.18783 115 -0.10130 13.43215 116 -0.10157 13.67646 117 -0.10182 13.92077 118 -0.10207 14.16509 119 -0.10230 14.40940 120 -0.10253 14.65371 121 -0.10274 14.89803 122 -0.10295 15.14234 123 -0.10315 15.38665 124 -0.10333 15.63096 125 -0.10351 15.87528 126 -0.10369 16.11959 127 -0.10385 16.36390 128 -0.10401 16.60821 129 -0.10415 16.85253 130 -0.10429 17.09684 131 -0.10443 17.34115 132 -0.10455 17.58547 133 -0.10467 17.82978 134 -0.10478 18.07409 135 -0.10488 18.31840 136 -0.10498 18.56272 137 -0.10507 18.80703 138 -0.10515 19.05135 139 -0.10523 19.29566 140 -0.10530 19.53997 141 -0.10536 19.78429 142 -0.10541 20.02860 143 -0.10547 20.27292 144 -0.10551 20.51723 145 -0.10555 20.76155 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872359 -0.729112 0.528462 2 6 0 1.967867 -1.416340 -0.194895 3 6 0 0.943069 -0.743954 -1.012277 4 6 0 0.943026 0.743878 -1.012295 5 6 0 1.967807 1.416343 -0.194956 6 6 0 2.872331 0.729185 0.528427 7 1 0 0.049502 -2.550042 -1.726060 8 1 0 3.628442 -1.228879 1.132434 9 1 0 1.958236 -2.506450 -0.206951 10 6 0 0.057461 -1.470229 -1.714660 11 6 0 0.057355 1.470086 -1.714668 12 1 0 1.958133 2.506453 -0.207062 13 1 0 3.628399 1.229010 1.132370 14 1 0 0.049334 2.549899 -1.726093 15 16 0 -2.121584 -0.000192 0.890454 16 8 0 -2.007862 0.000330 2.291112 17 8 0 -3.134892 0.000174 -0.084771 18 1 0 -0.717537 1.039359 -2.333554 19 1 0 -0.717434 -1.039559 -2.333583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875057 2.526852 1.487831 0.000000 5 C 2.438139 2.832682 2.526852 1.473237 0.000000 6 C 1.458297 2.438140 2.875058 2.469060 1.346712 7 H 4.045637 2.703677 2.137733 3.486797 4.664374 8 H 1.089133 2.134117 3.470759 3.962713 3.393652 9 H 2.129644 1.090220 2.187581 3.499123 3.922823 10 C 3.674847 2.441770 1.343547 2.485923 3.780373 11 C 4.218098 3.780373 2.485923 1.343547 2.441770 12 H 3.441756 3.922823 3.499124 2.187581 1.090220 13 H 2.184157 3.393652 3.962713 3.470759 2.134117 14 H 4.878975 4.664374 3.486798 2.137734 2.703677 15 S 5.059825 4.461734 3.683160 3.683196 4.461817 16 O 5.239806 4.898327 4.491584 4.491447 4.898119 17 O 6.082349 5.296865 4.247794 4.247683 5.296717 18 H 4.919957 4.220867 2.771929 2.142547 3.453519 19 H 4.601553 3.453518 2.142545 2.771926 4.220864 6 7 8 9 10 6 C 0.000000 7 H 4.878976 0.000000 8 H 2.184157 4.767103 0.000000 9 H 3.441756 2.439848 2.493136 0.000000 10 C 4.218099 1.079902 4.573413 2.638160 0.000000 11 C 3.674847 4.020152 5.305004 4.658262 2.940315 12 H 2.129644 5.614122 4.305449 5.012903 4.658262 13 H 1.089133 5.938044 2.457889 4.305449 5.305005 14 H 4.045636 5.099941 5.938043 5.614122 4.020153 15 S 5.059866 4.249883 5.884814 4.912288 3.700793 16 O 5.239711 5.184093 5.883996 5.315468 4.740708 17 O 6.082285 4.397476 6.981035 5.677856 3.874240 18 H 4.601554 3.720376 6.003792 4.924933 2.698460 19 H 4.919956 1.799676 5.561992 3.719347 1.081205 11 12 13 14 15 11 C 0.000000 12 H 2.638159 0.000000 13 H 4.573412 2.493136 0.000000 14 H 1.079903 2.439847 4.767102 0.000000 15 S 3.700832 4.912423 5.884876 4.249960 0.000000 16 O 4.740419 5.315133 5.883857 5.183656 1.405267 17 O 3.873970 5.677613 6.980943 4.397081 1.406363 18 H 1.081205 3.719347 5.561993 1.799675 3.666912 19 H 2.698457 4.924931 6.003790 3.720374 3.666925 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 4.912439 3.461290 0.000000 19 H 4.912675 3.461546 2.078918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963825 0.5632277 0.5347302 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 1 1 C 1S -0.00012 0.00279 0.33119 0.37183 -0.17153 2 1PX -0.00002 -0.00104 -0.09027 -0.02341 0.06565 3 1PY 0.00000 0.00039 0.04642 0.06095 0.11822 4 1PZ 0.00002 -0.00090 -0.07199 -0.01875 0.05238 5 2 C 1S 0.00001 0.00421 0.34880 0.14056 -0.37625 6 1PX -0.00024 -0.00097 -0.00421 0.14033 0.03198 7 1PY 0.00002 0.00139 0.11781 0.05645 -0.00121 8 1PZ -0.00003 -0.00083 -0.00274 0.11196 0.02498 9 3 C 1S 0.00106 0.00952 0.39489 -0.29803 -0.30597 10 1PX -0.00116 -0.00199 0.03835 0.14468 -0.00081 11 1PY 0.00021 0.00093 0.04477 -0.01631 0.20503 12 1PZ 0.00017 -0.00096 0.03216 0.11371 -0.00188 13 4 C 1S 0.00106 0.00952 0.39489 -0.29803 0.30598 14 1PX -0.00116 -0.00199 0.03835 0.14468 0.00080 15 1PY -0.00021 -0.00093 -0.04477 0.01632 0.20503 16 1PZ 0.00017 -0.00096 0.03216 0.11371 0.00188 17 5 C 1S 0.00001 0.00421 0.34879 0.14056 0.37626 18 1PX -0.00024 -0.00097 -0.00420 0.14034 -0.03198 19 1PY -0.00002 -0.00139 -0.11781 -0.05644 -0.00121 20 1PZ -0.00003 -0.00083 -0.00274 0.11196 -0.02498 21 6 C 1S -0.00012 0.00279 0.33119 0.37183 0.17153 22 1PX -0.00002 -0.00104 -0.09027 -0.02341 -0.06565 23 1PY 0.00000 -0.00039 -0.04643 -0.06096 0.11822 24 1PZ 0.00002 -0.00090 -0.07199 -0.01875 -0.05239 25 7 H 1S 0.00058 0.00281 0.06348 -0.11311 -0.13999 26 8 H 1S -0.00005 0.00069 0.09721 0.14311 -0.06869 27 9 H 1S 0.00005 0.00141 0.10908 0.03294 -0.17366 28 10 C 1S 0.00153 0.00852 0.19151 -0.33306 -0.30886 29 1PX -0.00075 -0.00003 0.06943 -0.05130 -0.08715 30 1PY 0.00067 0.00273 0.06282 -0.08565 -0.00884 31 1PZ 0.00064 0.00155 0.05568 -0.04145 -0.06987 32 11 C 1S 0.00154 0.00852 0.19151 -0.33306 0.30886 33 1PX -0.00075 -0.00003 0.06944 -0.05130 0.08716 34 1PY -0.00067 -0.00273 -0.06281 0.08565 -0.00883 35 1PZ 0.00064 0.00155 0.05568 -0.04145 0.06987 36 12 H 1S 0.00005 0.00141 0.10908 0.03294 0.17366 37 13 H 1S -0.00005 0.00069 0.09721 0.14311 0.06869 38 14 H 1S 0.00058 0.00281 0.06348 -0.11311 0.13999 39 15 S 1S 0.63470 0.00557 0.00208 -0.00333 0.00000 40 1PX -0.18380 -0.21347 0.00953 -0.01006 0.00000 41 1PY 0.00018 -0.00003 0.00000 0.00000 0.00305 42 1PZ 0.09203 -0.44678 0.00462 0.00059 0.00000 43 1D 0 0.08980 -0.05040 0.00080 -0.00050 0.00000 44 1D+1 0.07488 0.04881 -0.00124 0.00123 0.00000 45 1D-1 0.00002 -0.00006 0.00000 0.00000 -0.00012 46 1D+2 0.03128 0.02974 -0.00059 0.00055 0.00000 47 1D-2 -0.00002 -0.00002 0.00000 0.00000 0.00008 48 16 O 1S 0.45519 -0.58096 0.00927 -0.00461 0.00000 49 1PX -0.05036 -0.00377 0.00127 -0.00181 0.00000 50 1PY -0.00007 0.00008 0.00000 0.00000 0.00074 51 1PZ -0.25628 0.17747 -0.00305 0.00168 0.00000 52 17 O 1S 0.44518 0.58843 -0.01266 0.01082 0.00000 53 1PX 0.16423 0.14302 -0.00144 -0.00081 0.00000 54 1PY -0.00004 -0.00006 0.00000 0.00000 0.00101 55 1PZ 0.19916 0.11296 -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 0.29003 0.28510 -0.09216 0.00213 -0.23901 2 1PX -0.05713 0.14795 -0.08408 0.00307 -0.06627 3 1PY -0.19025 0.12357 -0.20388 0.00368 0.14436 4 1PZ -0.04567 0.11819 -0.06737 0.00139 -0.05284 5 2 C 1S 0.28581 -0.20990 0.27562 -0.00421 0.14151 6 1PX 0.15032 0.12387 0.02795 -0.00010 -0.22349 7 1PY 0.01425 -0.01249 -0.20762 0.00210 -0.01756 8 1PZ 0.12015 0.09863 0.02206 -0.00234 -0.17810 9 3 C 1S -0.14304 -0.16697 -0.22390 0.00419 0.19710 10 1PX 0.13031 -0.19234 0.02905 0.00206 0.12819 11 1PY 0.09481 -0.07115 -0.31046 0.00067 -0.11175 12 1PZ 0.10300 -0.15348 0.02170 -0.00619 0.10279 13 4 C 1S 0.14304 -0.16697 -0.22389 0.00419 -0.19710 14 1PX -0.13032 -0.19235 0.02903 0.00206 -0.12819 15 1PY 0.09480 0.07114 0.31046 -0.00067 -0.11176 16 1PZ -0.10300 -0.15348 0.02169 -0.00619 -0.10278 17 5 C 1S -0.28581 -0.20990 0.27562 -0.00421 -0.14151 18 1PX -0.15032 0.12386 0.02794 -0.00010 0.22349 19 1PY 0.01424 0.01250 0.20762 -0.00210 -0.01754 20 1PZ -0.12015 0.09863 0.02205 -0.00233 0.17810 21 6 C 1S -0.29003 0.28510 -0.09216 0.00213 0.23901 22 1PX 0.05713 0.14795 -0.08409 0.00307 0.06626 23 1PY -0.19024 -0.12356 0.20387 -0.00368 0.14437 24 1PZ 0.04568 0.11820 -0.06738 0.00139 0.05284 25 7 H 1S -0.15400 0.14384 0.18703 0.00133 -0.16763 26 8 H 1S 0.14196 0.19273 -0.04385 0.00174 -0.19524 27 9 H 1S 0.11763 -0.08609 0.24981 -0.00319 0.07746 28 10 C 1S -0.34708 0.29647 0.17154 0.00347 -0.25729 29 1PX -0.02860 -0.08565 -0.04434 0.00492 0.16907 30 1PY -0.00953 -0.01012 -0.17990 0.00003 0.06836 31 1PZ -0.02334 -0.06774 -0.03553 -0.00256 0.13429 32 11 C 1S 0.34708 0.29646 0.17154 0.00347 0.25729 33 1PX 0.02860 -0.08566 -0.04435 0.00491 -0.16908 34 1PY -0.00953 0.01011 0.17990 -0.00003 0.06835 35 1PZ 0.02334 -0.06774 -0.03553 -0.00256 -0.13429 36 12 H 1S -0.11763 -0.08609 0.24981 -0.00320 -0.07746 37 13 H 1S -0.14196 0.19272 -0.04385 0.00174 0.19524 38 14 H 1S 0.15400 0.14383 0.18703 0.00133 0.16763 39 15 S 1S 0.00000 0.00435 -0.00536 -0.51893 0.00000 40 1PX 0.00000 0.00521 -0.00298 -0.05930 0.00000 41 1PY 0.00337 0.00000 0.00000 0.00006 0.00375 42 1PZ 0.00000 -0.00293 0.00126 0.02825 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 0.00000 -0.00022 46 1D+2 0.00000 -0.00053 -0.00012 0.00651 0.00000 47 1D-2 0.00005 0.00000 0.00000 0.00000 -0.00016 48 16 O 1S 0.00000 0.00014 0.00471 0.52038 0.00000 49 1PX 0.00000 0.00131 -0.00094 0.01194 0.00000 50 1PY 0.00093 0.00000 0.00000 0.00012 0.00160 51 1PZ 0.00000 -0.00109 0.00238 0.30230 0.00000 52 17 O 1S 0.00000 -0.00777 0.00355 0.52102 0.00000 53 1PX 0.00000 0.00367 -0.00182 -0.22669 0.00000 54 1PY 0.00148 0.00000 0.00000 0.00009 0.00302 55 1PZ 0.00000 -0.00264 -0.00147 -0.20116 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 -0.03067 0.02995 0.18646 -0.00003 -0.00137 2 1PX -0.27491 0.08988 0.11120 0.00201 0.00171 3 1PY 0.13997 0.30580 -0.08143 -0.00025 0.01172 4 1PZ -0.21940 0.07193 0.08917 0.00054 0.02677 5 2 C 1S -0.00922 -0.07305 -0.17410 -0.00074 0.00151 6 1PX 0.04980 -0.22268 0.02093 0.00158 -0.03341 7 1PY 0.28386 0.09906 0.21905 -0.00297 -0.00480 8 1PZ 0.04015 -0.17779 0.01773 -0.00154 0.00588 9 3 C 1S -0.09869 0.02691 0.21131 -0.00143 -0.00145 10 1PX 0.10912 0.13351 -0.11905 0.00244 -0.01299 11 1PY 0.08552 -0.25932 -0.07922 -0.00041 -0.00467 12 1PZ 0.08612 0.10530 -0.09267 -0.00436 0.04929 13 4 C 1S -0.09869 0.02691 -0.21131 0.00143 -0.00145 14 1PX 0.10913 0.13349 0.11906 -0.00246 -0.01298 15 1PY -0.08551 0.25933 -0.07921 -0.00039 0.00467 16 1PZ 0.08612 0.10529 0.09267 0.00444 0.04928 17 5 C 1S -0.00922 -0.07305 0.17410 0.00074 0.00151 18 1PX 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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 0.79478 43 1D 0 0.00000 0.00000 0.22355 44 1D+1 0.00000 0.00000 0.00000 0.19541 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.07289 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 0.02682 47 1D-2 0.00000 0.01962 48 16 O 1S 0.00000 0.00000 1.86910 49 1PX 0.00000 0.00000 0.00000 1.64576 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 1.47880 52 17 O 1S 0.00000 1.86927 53 1PX 0.00000 0.00000 1.62723 54 1PY 0.00000 0.00000 0.00000 1.57792 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.50197 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 0.83601 Gross orbital populations: 1 1 1 C 1S 1.10788 2 1PX 1.02368 3 1PY 0.99062 4 1PZ 1.01084 5 2 C 1S 1.11364 6 1PX 0.99162 7 1PY 1.07148 8 1PZ 0.99760 9 3 C 1S 1.09017 10 1PX 0.95139 11 1PY 0.94966 12 1PZ 0.95513 13 4 C 1S 1.09017 14 1PX 0.95139 15 1PY 0.94966 16 1PZ 0.95514 17 5 C 1S 1.11364 18 1PX 0.99161 19 1PY 1.07148 20 1PZ 0.99759 21 6 C 1S 1.10788 22 1PX 1.02368 23 1PY 0.99063 24 1PZ 1.01085 25 7 H 1S 0.84157 26 8 H 1S 0.85164 27 9 H 1S 0.84757 28 10 C 1S 1.12548 29 1PX 1.06553 30 1PY 1.12159 31 1PZ 1.05648 32 11 C 1S 1.12549 33 1PX 1.06552 34 1PY 1.12160 35 1PZ 1.05647 36 12 H 1S 0.84757 37 13 H 1S 0.85164 38 14 H 1S 0.84157 39 15 S 1S 1.90423 40 1PX 0.86365 41 1PY 0.75578 42 1PZ 0.79478 43 1D 0 0.22355 44 1D+1 0.19541 45 1D-1 0.07289 46 1D+2 0.02682 47 1D-2 0.01962 48 16 O 1S 1.86910 49 1PX 1.64576 50 1PY 1.57406 51 1PZ 1.47880 52 17 O 1S 1.86927 53 1PX 1.62723 54 1PY 1.57792 55 1PZ 1.50197 56 18 H 1S 0.83601 57 19 H 1S 0.83601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.133026 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174335 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.946348 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.946361 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174323 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133035 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 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 H 0.841573 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851642 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847566 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.369085 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.369074 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851641 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841571 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856727 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.836007 Mulliken charges: 1 1 C -0.133026 2 C -0.174335 3 C 0.053652 4 C 0.053639 5 C -0.174323 6 C -0.133035 7 H 0.158427 8 H 0.148358 9 H 0.152434 10 C -0.369085 11 C -0.369074 12 H 0.152435 13 H 0.148359 14 H 0.158429 15 S 1.143273 16 O -0.567730 17 O -0.576386 18 H 0.163994 19 H 0.163993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015331 2 C -0.021901 3 C 0.053652 4 C 0.053639 5 C -0.021888 6 C 0.015324 10 C -0.046664 11 C -0.046650 15 S 1.143273 16 O -0.567730 17 O -0.576386 APT charges: 1 1 C -0.133026 2 C -0.174335 3 C 0.053652 4 C 0.053639 5 C -0.174323 6 C -0.133035 7 H 0.158427 8 H 0.148358 9 H 0.152434 10 C -0.369085 11 C -0.369074 12 H 0.152435 13 H 0.148359 14 H 0.158429 15 S 1.143273 16 O -0.567730 17 O -0.576386 18 H 0.163994 19 H 0.163993 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015331 2 C -0.021901 3 C 0.053652 4 C 0.053639 5 C -0.021888 6 C 0.015324 10 C -0.046664 11 C -0.046650 15 S 1.143273 16 O -0.567730 17 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4964 Y= -0.0019 Z= -0.6506 Tot= 2.5798 N-N= 3.206017746545D+02 E-N=-5.697962619527D+02 KE=-3.403486212394D+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 -1.017181 -1.019968 5 O -0.994650 -1.002783 6 O -0.906933 -0.907956 7 O -0.840114 -0.851644 8 O -0.771722 -0.772041 9 O -0.737627 -0.582191 10 O -0.723755 -0.732246 11 O -0.632516 -0.623084 12 O -0.609733 -0.576158 13 O -0.596709 -0.609222 14 O -0.562325 -0.375240 15 O -0.547342 -0.372365 16 O -0.542492 -0.357018 17 O -0.531746 -0.524286 18 O -0.528217 -0.496880 19 O -0.510535 -0.527122 20 O -0.497532 -0.491150 21 O -0.490890 -0.487275 22 O -0.452403 -0.442529 23 O -0.442903 -0.264095 24 O -0.441916 -0.261695 25 O -0.430907 -0.438703 26 O -0.404430 -0.419053 27 O -0.403322 -0.415583 28 O -0.352843 -0.239521 29 O -0.323806 -0.358086 30 V -0.033125 -0.311497 31 V -0.016111 -0.111599 32 V 0.013976 -0.076658 33 V 0.033614 -0.272538 34 V 0.034334 -0.267731 35 V 0.089802 -0.236003 36 V 0.112315 0.002803 37 V 0.135372 -0.217725 38 V 0.138515 -0.212095 39 V 0.149485 -0.227469 40 V 0.163505 -0.195484 41 V 0.184975 -0.199273 42 V 0.192495 -0.205129 43 V 0.194110 -0.222465 44 V 0.207363 -0.208131 45 V 0.210344 -0.222042 46 V 0.213361 -0.238136 47 V 0.215395 -0.234771 48 V 0.218523 -0.238094 49 V 0.220342 -0.200919 50 V 0.222638 -0.219949 51 V 0.223673 -0.242323 52 V 0.235629 -0.243743 53 V 0.305939 -0.036799 54 V 0.313182 -0.113556 55 V 0.315888 -0.087411 56 V 0.328453 -0.090410 57 V 0.353981 -0.037956 Total kinetic energy from orbitals=-3.403486212394D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.165 -0.002 70.631 51.869 0.005 77.914 This type of calculation cannot be archived. IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 7 minutes 7.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:32:44 2018.