Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8264. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\ch eletropic\TS\IRC PM6 1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65609 0.73026 -0.645 C -0.65587 -0.72958 -0.64553 C -1.80131 -1.41364 -0.05924 C -2.85263 -0.72441 0.4462 C -2.85291 0.72357 0.44664 C -1.80183 1.41352 -0.05833 H -1.78333 -2.50339 -0.05969 H -3.71927 -1.23254 0.86788 H -3.71977 1.23111 0.86859 H -1.7843 2.50327 -0.05814 S 1.81069 -0.00015 0.37053 O 3.12565 0.00019 -0.18038 O 1.42163 -0.00088 1.74027 C 0.48548 -1.41253 -0.99145 H 0.60205 -2.46499 -0.75949 H 1.17767 -1.09112 -1.76394 C 0.48498 1.41386 -0.99036 H 1.17759 1.0932 -1.76277 H 0.60125 2.46615 -0.75755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656087 0.730264 -0.645003 2 6 0 -0.655867 -0.729584 -0.645532 3 6 0 -1.801305 -1.413644 -0.059243 4 6 0 -2.852630 -0.724411 0.446196 5 6 0 -2.852908 0.723570 0.446641 6 6 0 -1.801834 1.413520 -0.058333 7 1 0 -1.783334 -2.503387 -0.059692 8 1 0 -3.719271 -1.232544 0.867881 9 1 0 -3.719767 1.231108 0.868593 10 1 0 -1.784295 2.503269 -0.058140 11 16 0 1.810685 -0.000153 0.370530 12 8 0 3.125650 0.000190 -0.180377 13 8 0 1.421628 -0.000880 1.740267 14 6 0 0.485475 -1.412527 -0.991446 15 1 0 0.602046 -2.464987 -0.759490 16 1 0 1.177670 -1.091121 -1.763944 17 6 0 0.484977 1.413860 -0.990360 18 1 0 1.177592 1.093198 -1.762765 19 1 0 0.601248 2.466153 -0.757554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500196 1.457292 0.000000 4 C 2.851595 2.453093 1.354915 0.000000 5 C 2.453111 2.851576 2.435051 1.447981 0.000000 6 C 1.457311 2.500188 2.827164 2.435050 1.354912 7 H 3.474158 2.181918 1.089891 2.136369 3.437094 8 H 3.940118 3.453669 2.137978 1.089534 2.180461 9 H 3.453687 3.940098 3.396482 2.180459 1.089533 10 H 2.181928 3.474150 3.916950 3.437094 2.136368 11 S 2.765824 2.765561 3.902452 4.719829 4.720028 12 O 3.879487 3.879280 5.127230 6.054541 6.054716 13 O 3.246688 3.246388 3.952396 4.524091 4.524373 14 C 2.452497 1.374310 2.469487 3.699090 4.216136 15 H 3.435933 2.146382 2.715099 4.051922 4.853695 16 H 2.816405 2.177938 3.447364 4.611129 4.942201 17 C 1.374264 2.452506 3.753511 4.216102 3.699047 18 H 2.177956 2.816437 4.249714 4.942257 4.611185 19 H 2.146362 3.435931 4.616571 4.853657 4.051898 6 7 8 9 10 6 C 0.000000 7 H 3.916951 0.000000 8 H 3.396482 2.494651 0.000000 9 H 2.137974 4.307893 2.463652 0.000000 10 H 1.089890 5.006656 4.307893 2.494650 0.000000 11 S 3.902908 4.400937 5.687404 5.687703 4.401677 12 O 5.127621 5.511859 7.033592 7.033863 5.512523 13 O 3.952998 4.446816 5.357882 5.358316 4.447805 14 C 3.753535 2.684331 4.601019 5.304018 4.621296 15 H 4.616609 2.486208 4.779229 5.915221 5.556085 16 H 4.249680 3.696825 5.561163 6.025603 4.960105 17 C 2.469449 4.621277 5.303981 4.600976 2.684295 18 H 3.447416 4.960138 6.025665 5.561222 3.696866 19 H 2.715097 5.556039 5.915174 4.779211 2.486237 11 12 13 14 15 11 S 0.000000 12 O 1.425704 0.000000 13 O 1.423919 2.567599 0.000000 14 C 2.367691 3.102278 3.214247 0.000000 15 H 2.968697 3.575059 3.604487 1.084004 0.000000 16 H 2.479294 2.737384 3.677993 1.085905 1.796602 17 C 2.368323 3.102852 3.214829 2.826387 3.887475 18 H 2.479349 2.737435 3.678015 2.711571 3.741456 19 H 2.969508 3.575851 3.605327 3.887450 4.931140 16 17 18 19 16 H 0.000000 17 C 2.711676 0.000000 18 H 2.184319 1.085886 0.000000 19 H 3.741561 1.083992 1.796560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052491 0.7011613 0.6546779 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239824749347 1.379998964706 -1.218879024890 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.239409009597 -1.378713950935 -1.219878690014 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.403973131798 -2.671400009397 -0.111953045291 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.390689458454 -1.368938397650 0.843188241589 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.391214802319 1.367349137972 0.844029169718 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.404972796922 2.671165683357 -0.110233394510 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 -3.370012863463 -4.730715834626 -0.112801532324 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 -7.028403603984 -2.329170606731 1.640057405935 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 -7.029340908146 2.326456960005 1.641402890942 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.371828890277 4.730492846943 -0.109868677366 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S11 Shell 11 SPD 6 bf 29 - 37 3.421698762924 -0.000289128098 0.700200224018 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O12 Shell 12 SP 6 bf 38 - 41 5.906622487254 0.000359047965 -0.340863130672 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 42 - 45 2.686487582842 -0.001662958997 3.288628028099 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 0.917414794363 -2.669289185307 -1.873561415545 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 1.137702059399 -4.658150351123 -1.435228100665 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 2.225473774915 -2.061919867840 -3.333371073747 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 0.916473710748 2.671808190242 -1.871509172965 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.225326376277 2.065844829018 -3.331143086636 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.136194057945 4.660353771794 -1.431569590872 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 337.7145570734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400174678822E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=7.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=2.89D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=5.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.75D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09180 -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 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32947 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 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 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09180 -1.03168 -0.99733 1 1 C 1S 0.06068 0.41303 -0.05964 -0.25024 -0.30075 2 1PX 0.02543 -0.02944 0.00346 -0.18557 0.00030 3 1PY -0.01004 -0.06036 0.00581 0.02702 -0.20438 4 1PZ 0.00349 0.03331 0.00417 0.06585 -0.01904 5 2 C 1S 0.06070 0.41303 -0.05963 -0.25024 0.30072 6 1PX 0.02544 -0.02946 0.00347 -0.18557 -0.00024 7 1PY 0.01004 0.06033 -0.00582 -0.02713 -0.20440 8 1PZ 0.00350 0.03336 0.00417 0.06584 0.01891 9 3 C 1S 0.01807 0.32673 -0.04903 0.17465 0.38235 10 1PX 0.00966 0.01725 0.00023 -0.15220 0.03733 11 1PY 0.00713 0.11650 -0.01665 0.06350 0.00333 12 1PZ -0.00276 -0.00811 0.00171 0.06945 -0.01755 13 4 C 1S 0.00848 0.29616 -0.04785 0.38778 0.17281 14 1PX 0.00570 0.09896 -0.01417 0.03796 0.07635 15 1PY 0.00162 0.04480 -0.00724 0.06445 -0.11988 16 1PZ -0.00227 -0.04781 0.00738 -0.01979 -0.03671 17 5 C 1S 0.00848 0.29616 -0.04785 0.38778 -0.17279 18 1PX 0.00570 0.09897 -0.01418 0.03799 -0.07631 19 1PY -0.00161 -0.04474 0.00723 -0.06442 -0.11994 20 1PZ -0.00227 -0.04784 0.00739 -0.01983 0.03663 21 6 C 1S 0.01806 0.32672 -0.04904 0.17466 -0.38235 22 1PX 0.00965 0.01729 0.00022 -0.15218 -0.03734 23 1PY -0.00713 -0.11649 0.01665 -0.06360 0.00330 24 1PZ -0.00276 -0.00818 0.00172 0.06940 0.01755 25 7 H 1S 0.00609 0.09960 -0.01539 0.04585 0.17474 26 8 H 1S 0.00150 0.08381 -0.01418 0.14412 0.06975 27 9 H 1S 0.00150 0.08381 -0.01418 0.14412 -0.06974 28 10 H 1S 0.00608 0.09960 -0.01540 0.04585 -0.17474 29 11 S 1S 0.63390 -0.02780 -0.00743 -0.02249 0.00001 30 1PX 0.15139 -0.12082 -0.30236 0.09626 -0.00003 31 1PY -0.00009 -0.00002 -0.00020 -0.00001 -0.04854 32 1PZ 0.14321 0.00141 0.36664 0.07499 -0.00006 33 1D 0 0.04153 0.00559 0.07699 0.00422 0.00000 34 1D+1 -0.07307 0.01519 0.00929 -0.01606 0.00001 35 1D-1 -0.00007 0.00000 -0.00005 -0.00001 0.00366 36 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 37 1D-2 0.00004 -0.00001 -0.00001 0.00001 0.00448 38 12 O 1S 0.42849 -0.15843 -0.57014 0.08785 -0.00002 39 1PX -0.22783 0.04866 0.17943 -0.00868 0.00000 40 1PY -0.00008 0.00002 0.00003 -0.00001 -0.01147 41 1PZ 0.12374 -0.03188 -0.04357 0.03046 -0.00001 42 13 O 1S 0.44564 0.02143 0.58784 0.06689 -0.00004 43 1PX 0.09697 -0.01912 0.02877 0.02637 -0.00001 44 1PY 0.00013 0.00000 0.00009 0.00001 -0.01148 45 1PZ -0.24611 -0.00877 -0.18222 -0.00623 0.00000 46 14 C 1S 0.06753 0.19936 -0.05044 -0.31641 0.30270 47 1PX 0.00850 -0.08854 -0.00021 0.05478 -0.09977 48 1PY 0.02724 0.06516 -0.01344 -0.07967 -0.00188 49 1PZ 0.01851 0.02937 0.00667 -0.00872 0.03428 50 15 H 1S 0.02310 0.06507 -0.01687 -0.10629 0.14077 51 16 H 1S 0.03845 0.06965 -0.03632 -0.14307 0.09383 52 17 C 1S 0.06747 0.19936 -0.05044 -0.31639 -0.30272 53 1PX 0.00849 -0.08851 -0.00020 0.05475 0.09979 54 1PY -0.02724 -0.06522 0.01344 0.07970 -0.00181 55 1PZ 0.01846 0.02932 0.00667 -0.00867 -0.03428 56 18 H 1S 0.03844 0.06965 -0.03632 -0.14306 -0.09383 57 19 H 1S 0.02307 0.06507 -0.01687 -0.10628 -0.14077 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13123 -0.19803 0.20639 -0.21130 -0.02983 2 1PX -0.15856 0.21370 0.04188 0.13365 -0.03333 3 1PY -0.08671 0.07080 -0.31042 -0.12592 -0.04770 4 1PZ 0.05862 -0.08259 -0.03374 -0.06287 0.05917 5 2 C 1S 0.13117 -0.19809 0.20640 0.21138 -0.02930 6 1PX 0.15860 0.21369 0.04178 -0.13349 -0.03372 7 1PY -0.08662 -0.07064 0.31045 -0.12615 0.04734 8 1PZ -0.05870 -0.08264 -0.03353 0.06264 0.05940 9 3 C 1S -0.28201 -0.18681 -0.29077 0.12652 0.03982 10 1PX 0.16701 -0.14971 0.01804 0.26167 -0.01053 11 1PY -0.01293 -0.01759 0.19787 -0.01166 0.01223 12 1PZ -0.07693 0.07986 -0.01348 -0.13107 0.01541 13 4 C 1S -0.28034 0.29493 0.10218 -0.24439 -0.03416 14 1PX -0.06412 -0.15316 -0.10916 0.06746 0.05686 15 1PY 0.18571 0.11610 0.20258 0.15091 -0.03105 16 1PZ 0.03190 0.07642 0.05061 -0.03378 -0.02287 17 5 C 1S 0.28040 0.29486 0.10219 0.24449 -0.03351 18 1PX 0.06403 -0.15312 -0.10909 -0.06768 0.05666 19 1PY 0.18574 -0.11624 -0.20265 0.15078 0.03148 20 1PZ -0.03177 0.07635 0.05048 0.03393 -0.02275 21 6 C 1S 0.28199 -0.18684 -0.29077 -0.12664 0.03947 22 1PX -0.16705 -0.14966 0.01811 -0.26164 -0.01121 23 1PY -0.01304 0.01748 -0.19786 -0.01180 -0.01228 24 1PZ 0.07694 0.07985 -0.01360 0.13102 0.01573 25 7 H 1S -0.11676 -0.07304 -0.24977 0.06683 0.00935 26 8 H 1S -0.13795 0.18818 0.05354 -0.19395 -0.04023 27 9 H 1S 0.13798 0.18815 0.05354 0.19406 -0.03971 28 10 H 1S 0.11675 -0.07306 -0.24977 -0.06686 0.00916 29 11 S 1S 0.00004 0.09477 -0.00696 -0.00069 0.50447 30 1PX -0.00004 -0.08006 -0.00410 0.00011 -0.06770 31 1PY -0.06997 0.00001 0.00003 0.09161 0.00014 32 1PZ -0.00008 -0.07203 0.00408 0.00015 -0.05752 33 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 34 1D+1 0.00001 0.01224 -0.00061 -0.00002 0.00939 35 1D-1 0.00591 0.00001 0.00000 -0.00685 0.00000 36 1D+2 0.00000 -0.01093 0.00657 0.00001 -0.00920 37 1D-2 0.00545 0.00000 0.00000 -0.00140 -0.00001 38 12 O 1S -0.00005 -0.12085 0.02813 0.00069 -0.49637 39 1PX -0.00001 -0.02792 0.00613 0.00036 -0.26852 40 1PY -0.02048 0.00000 0.00001 0.04505 0.00000 41 1PZ -0.00002 -0.02671 0.00337 -0.00009 0.09321 42 13 O 1S -0.00005 -0.06137 -0.00525 0.00066 -0.49784 43 1PX -0.00001 -0.01717 -0.00462 -0.00007 0.05777 44 1PY -0.01826 0.00000 0.00002 0.03524 0.00019 45 1PZ -0.00002 -0.02297 -0.00207 0.00039 -0.28197 46 14 C 1S 0.35980 0.28074 -0.16839 -0.24327 -0.08867 47 1PX -0.03076 0.10642 -0.06147 -0.20064 0.06970 48 1PY -0.00316 -0.00999 0.17412 0.06868 0.05509 49 1PZ 0.00223 -0.04935 0.01191 0.08760 0.04800 50 15 H 1S 0.16443 0.13487 -0.18090 -0.15841 -0.06293 51 16 H 1S 0.14829 0.19271 -0.08304 -0.20658 -0.02118 52 17 C 1S -0.35978 0.28080 -0.16839 0.24354 -0.08796 53 1PX 0.03079 0.10640 -0.06141 0.20047 0.07019 54 1PY -0.00314 0.01007 -0.17415 0.06895 -0.05487 55 1PZ -0.00225 -0.04933 0.01177 -0.08766 0.04764 56 18 H 1S -0.14827 0.19274 -0.08305 0.20668 -0.02057 57 19 H 1S -0.16441 0.13490 -0.18090 0.15860 -0.06246 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 1 1 C 1S -0.09119 -0.03622 0.20623 0.06040 0.03503 2 1PX -0.15950 0.11668 0.15309 -0.21480 -0.01600 3 1PY -0.08594 -0.24192 0.08107 -0.06331 -0.00523 4 1PZ 0.04430 -0.09977 -0.06033 -0.19792 0.06056 5 2 C 1S -0.09118 -0.03617 -0.20626 0.06023 -0.03547 6 1PX -0.15952 0.11665 -0.15307 -0.21483 0.01756 7 1PY 0.08585 0.24201 0.08105 0.06334 -0.00583 8 1PZ 0.04435 -0.09963 0.06037 -0.19830 -0.05946 9 3 C 1S -0.01672 0.07895 0.18145 0.00930 -0.01528 10 1PX -0.04772 -0.24747 0.02732 0.03360 -0.01279 11 1PY 0.28502 -0.10202 -0.21383 -0.04480 -0.11408 12 1PZ 0.01003 0.10539 -0.01300 -0.17779 -0.01058 13 4 C 1S -0.03378 -0.02856 -0.19132 -0.01655 -0.00956 14 1PX 0.29618 0.09770 0.13515 -0.17982 -0.05535 15 1PY 0.14658 -0.28807 0.08708 -0.01963 -0.00545 16 1PZ -0.15051 -0.05458 -0.06541 -0.03372 0.02088 17 5 C 1S -0.03380 -0.02862 0.19131 -0.01649 0.00971 18 1PX 0.29625 0.09763 -0.13511 -0.17959 0.05673 19 1PY -0.14638 0.28811 0.08707 0.01956 -0.00567 20 1PZ -0.15059 -0.05443 0.06542 -0.03377 -0.02078 21 6 C 1S -0.01670 0.07900 -0.18144 0.00935 0.01521 22 1PX -0.04760 -0.24749 -0.02735 0.03370 0.01250 23 1PY -0.28503 0.10191 -0.21385 0.04439 -0.11443 24 1PZ 0.00985 0.10542 0.01292 -0.17765 0.01168 25 7 H 1S -0.19061 0.09613 0.24197 0.03802 0.07522 26 8 H 1S -0.25357 0.00767 -0.21499 0.09184 0.03349 27 9 H 1S -0.25359 0.00760 0.21496 0.09172 -0.03426 28 10 H 1S -0.19058 0.09619 -0.24197 0.03766 -0.07552 29 11 S 1S -0.02244 -0.01769 -0.00001 -0.06096 0.00019 30 1PX -0.01029 -0.08505 0.00000 0.34076 -0.00109 31 1PY 0.00000 0.00015 -0.07806 0.00194 0.57674 32 1PZ -0.05238 -0.11608 -0.00007 0.06306 0.00027 33 1D 0 0.00615 0.00691 0.00000 -0.01576 0.00010 34 1D+1 -0.00178 -0.00398 0.00000 0.03657 -0.00009 35 1D-1 0.00000 0.00000 0.00011 0.00011 0.03166 36 1D+2 -0.00764 -0.00208 -0.00001 0.01322 -0.00003 37 1D-2 0.00000 0.00000 -0.00735 0.00009 0.03646 38 12 O 1S -0.00109 0.04714 -0.00001 -0.25077 0.00085 39 1PX -0.01099 0.00069 -0.00002 -0.22701 0.00085 40 1PY 0.00001 0.00012 -0.06698 0.00159 0.52592 41 1PZ -0.05000 -0.11842 -0.00006 0.28917 -0.00056 42 13 O 1S 0.07527 0.11330 0.00004 0.08082 -0.00041 43 1PX -0.02534 -0.09339 -0.00001 0.27971 -0.00079 44 1PY -0.00004 0.00002 -0.05234 0.00164 0.52314 45 1PZ 0.05541 0.07521 0.00002 0.23662 -0.00068 46 14 C 1S 0.08110 -0.04422 0.01270 -0.00090 0.04279 47 1PX 0.23816 0.12623 0.26935 0.04869 -0.05472 48 1PY -0.09835 0.28306 -0.21968 -0.03999 -0.10440 49 1PZ -0.12300 -0.14858 -0.07496 -0.26639 -0.07903 50 15 H 1S 0.09782 -0.20749 0.16450 -0.00633 0.07722 51 16 H 1S 0.18430 0.16302 0.11141 0.14598 0.00786 52 17 C 1S 0.08111 -0.04422 -0.01271 -0.00119 -0.04271 53 1PX 0.23817 0.12644 -0.26924 0.04901 0.05415 54 1PY 0.09854 -0.28283 -0.21992 0.03955 -0.10473 55 1PZ -0.12288 -0.14878 0.07472 -0.26558 0.08057 56 18 H 1S 0.18432 0.16305 -0.11138 0.14573 -0.00881 57 19 H 1S 0.09785 -0.20743 -0.16457 -0.00678 -0.07720 16 17 18 19 20 O O O O O Eigenvalues -- -0.54160 -0.53717 -0.53271 -0.52192 -0.51225 1 1 C 1S -0.00999 -0.04521 -0.03335 -0.02227 -0.05425 2 1PX 0.14118 0.18402 0.21296 -0.08032 -0.03428 3 1PY 0.03856 0.01194 0.16588 0.02763 0.26640 4 1PZ -0.19177 -0.05702 -0.03123 0.10884 -0.14941 5 2 C 1S -0.00991 0.04515 -0.03333 0.02222 -0.05427 6 1PX 0.14105 -0.18390 0.21311 0.08031 -0.03423 7 1PY -0.03838 0.01165 -0.16581 0.02750 -0.26632 8 1PZ -0.19175 0.05719 -0.03140 -0.10886 -0.14947 9 3 C 1S -0.02031 0.05665 -0.01017 0.06312 0.04854 10 1PX -0.20077 -0.02376 -0.08499 -0.07420 0.08912 11 1PY 0.04814 0.44864 0.03070 -0.09144 -0.09197 12 1PZ 0.03050 -0.00948 0.08718 -0.00097 -0.17907 13 4 C 1S 0.02483 0.03356 0.03442 -0.05287 0.02400 14 1PX 0.15391 0.24588 0.18153 0.08170 -0.02171 15 1PY -0.04239 0.02385 0.07920 0.01521 0.33750 16 1PZ -0.12624 -0.12670 -0.04853 -0.05505 -0.11555 17 5 C 1S 0.02479 -0.03354 0.03442 0.05289 0.02396 18 1PX 0.15373 -0.24581 0.18170 -0.08170 -0.02145 19 1PY 0.04254 0.02353 -0.07912 0.01489 -0.33745 20 1PZ -0.12612 0.12673 -0.04863 0.05502 -0.11584 21 6 C 1S -0.02035 -0.05664 -0.01014 -0.06309 0.04859 22 1PX -0.20075 0.02366 -0.08501 0.07434 0.08901 23 1PY -0.04787 0.44864 -0.03097 -0.09136 0.09209 24 1PZ 0.03048 0.00982 0.08717 0.00085 -0.17902 25 7 H 1S -0.04915 -0.29416 -0.03135 0.09092 0.09255 26 8 H 1S -0.09855 -0.16705 -0.12984 -0.09935 -0.12591 27 9 H 1S -0.09844 0.16697 -0.12994 0.09926 -0.12603 28 10 H 1S -0.04890 0.29416 -0.03146 -0.09087 0.09256 29 11 S 1S -0.07982 0.00005 -0.00590 0.00003 0.03608 30 1PX 0.13664 -0.00012 0.19348 -0.00012 -0.12166 31 1PY -0.00043 0.11487 0.00006 0.03323 -0.00010 32 1PZ 0.35744 -0.00011 -0.17315 0.00001 -0.03170 33 1D 0 0.01781 0.00001 -0.05809 0.00005 0.03503 34 1D+1 0.07111 -0.00004 0.00338 -0.00002 -0.03543 35 1D-1 -0.00003 0.01122 0.00003 0.01414 -0.00005 36 1D+2 -0.01188 0.00001 0.03434 0.00000 -0.00833 37 1D-2 -0.00006 0.00572 0.00000 0.00167 0.00001 38 12 O 1S 0.08206 -0.00001 -0.23872 0.00008 0.06656 39 1PX 0.32915 -0.00013 -0.39122 0.00008 0.04169 40 1PY -0.00039 0.10442 -0.00012 0.01946 -0.00002 41 1PZ 0.29990 -0.00013 0.13817 -0.00013 -0.18707 42 13 O 1S -0.23880 0.00009 0.22800 -0.00006 -0.03852 43 1PX 0.35529 -0.00021 -0.00640 -0.00007 -0.10499 44 1PY -0.00011 0.12173 -0.00026 0.05758 -0.00007 45 1PZ -0.23626 0.00012 0.42053 -0.00013 -0.15294 46 14 C 1S 0.05295 0.02349 0.01193 0.03743 -0.03085 47 1PX -0.18514 0.12695 -0.20308 0.07012 -0.06658 48 1PY 0.01375 -0.05507 0.09449 0.42057 0.23911 49 1PZ -0.05406 -0.10490 0.11689 -0.28111 -0.17043 50 15 H 1S -0.00566 0.03560 -0.06113 -0.31153 -0.21904 51 16 H 1S -0.04730 0.10684 -0.12569 0.26482 0.10447 52 17 C 1S 0.05298 -0.02351 0.01194 -0.03745 -0.03078 53 1PX -0.18519 -0.12700 -0.20301 -0.07038 -0.06645 54 1PY -0.01376 -0.05529 -0.09449 0.42017 -0.23927 55 1PZ -0.05403 0.10501 0.11678 0.28131 -0.17092 56 18 H 1S -0.04740 -0.10692 -0.12569 -0.26476 0.10469 57 19 H 1S -0.00564 -0.03568 -0.06103 0.31137 -0.21924 21 22 23 24 25 O O O O O Eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 1 1 C 1S -0.02590 0.06079 0.00374 0.00076 0.00922 2 1PX 0.06108 -0.29144 0.08235 -0.02092 0.02608 3 1PY -0.00752 0.03706 -0.33872 -0.00022 -0.05385 4 1PZ 0.22924 0.04420 -0.04641 0.00065 -0.01137 5 2 C 1S -0.02589 -0.06080 0.00376 -0.00077 0.00923 6 1PX 0.06097 0.29146 0.08211 0.02091 0.02608 7 1PY 0.00736 0.03729 0.33878 -0.00031 0.05386 8 1PZ 0.22923 -0.04417 -0.04613 -0.00063 -0.01134 9 3 C 1S 0.03687 0.00582 -0.01249 -0.00290 -0.00777 10 1PX 0.22173 -0.27663 -0.10191 -0.01601 -0.02182 11 1PY -0.09070 -0.03137 -0.30167 -0.00347 -0.04245 12 1PZ 0.23211 0.20652 -0.03786 0.01217 0.01334 13 4 C 1S -0.00304 -0.03518 0.01617 -0.00065 0.00416 14 1PX 0.11446 0.30845 -0.00348 0.01386 0.01279 15 1PY 0.16570 0.00022 0.31151 -0.00099 0.03733 16 1PZ 0.31095 -0.11395 -0.12518 -0.00541 -0.00464 17 5 C 1S -0.00306 0.03519 0.01616 0.00065 0.00416 18 1PX 0.11461 -0.30843 -0.00325 -0.01387 0.01279 19 1PY -0.16584 -0.00018 -0.31143 -0.00093 -0.03732 20 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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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.643893 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412627 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834115 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824290 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412605 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824302 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834117 Mulliken charges: 1 1 C 0.051221 2 C 0.051179 3 C -0.172164 4 C -0.125511 5 C -0.125513 6 C -0.172172 7 H 0.155486 8 H 0.150227 9 H 0.150226 10 H 0.155486 11 S 1.340351 12 O -0.672868 13 O -0.643893 14 C -0.412627 15 H 0.165885 16 H 0.175710 17 C -0.412605 18 H 0.175698 19 H 0.165883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051221 2 C 0.051179 3 C -0.016678 4 C 0.024716 5 C 0.024714 6 C -0.016686 11 S 1.340351 12 O -0.672868 13 O -0.643893 14 C -0.071031 17 C -0.071024 APT charges: 1 1 C 0.051221 2 C 0.051179 3 C -0.172164 4 C -0.125511 5 C -0.125513 6 C -0.172172 7 H 0.155486 8 H 0.150227 9 H 0.150226 10 H 0.155486 11 S 1.340351 12 O -0.672868 13 O -0.643893 14 C -0.412627 15 H 0.165885 16 H 0.175710 17 C -0.412605 18 H 0.175698 19 H 0.165883 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051221 2 C 0.051179 3 C -0.016678 4 C 0.024716 5 C 0.024714 6 C -0.016686 11 S 1.340351 12 O -0.672868 13 O -0.643893 14 C -0.071031 17 C -0.071024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2219 Y= 0.0008 Z= -1.9529 Tot= 3.7675 N-N= 3.377145570734D+02 E-N=-6.035279297406D+02 KE=-3.434134294950D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179097 -0.911290 2 O -1.109519 -1.101012 3 O -1.091799 -0.871290 4 O -1.031676 -1.024895 5 O -0.997327 -1.002861 6 O -0.910143 -0.910248 7 O -0.858973 -0.859479 8 O -0.782178 -0.777059 9 O -0.736732 -0.735604 10 O -0.731247 -0.607864 11 O -0.640871 -0.624418 12 O -0.619891 -0.575842 13 O -0.601197 -0.606869 14 O -0.554956 -0.472067 15 O -0.552548 -0.403008 16 O -0.541597 -0.426824 17 O -0.537174 -0.520000 18 O -0.532714 -0.426751 19 O -0.521919 -0.533822 20 O -0.512251 -0.481296 21 O -0.481918 -0.442138 22 O -0.466788 -0.448288 23 O -0.443616 -0.438846 24 O -0.435140 -0.269256 25 O -0.431658 -0.268679 26 O -0.415215 -0.381823 27 O -0.398904 -0.404882 28 O -0.329466 -0.310559 29 O -0.329406 -0.333701 30 V -0.054839 -0.293514 31 V -0.015579 -0.176829 32 V 0.016253 -0.263523 33 V 0.027785 -0.230585 34 V 0.046738 -0.097467 35 V 0.082054 -0.238587 36 V 0.102054 -0.037322 37 V 0.130767 -0.214237 38 V 0.134066 -0.206934 39 V 0.148558 -0.229275 40 V 0.159657 -0.195997 41 V 0.169937 -0.217929 42 V 0.175799 -0.197583 43 V 0.183567 -0.207586 44 V 0.196615 -0.235345 45 V 0.197518 -0.222740 46 V 0.201914 -0.240600 47 V 0.204242 -0.244158 48 V 0.208171 -0.268415 49 V 0.213881 -0.230412 50 V 0.215102 -0.230320 51 V 0.215319 -0.232411 52 V 0.220598 -0.224940 53 V 0.289553 -0.077377 54 V 0.292958 -0.123736 55 V 0.301243 -0.085603 56 V 0.302134 -0.106763 57 V 0.337438 -0.036242 Total kinetic energy from orbitals=-3.434134294950D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.065 0.013 83.334 -27.283 -0.003 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 -0.000004532 0.000004214 -0.000005612 2 6 0.000015636 -0.000010727 -0.000011446 3 6 -0.000004374 -0.000000820 0.000003521 4 6 0.000002634 -0.000005186 0.000000567 5 6 0.000002516 0.000005046 -0.000001142 6 6 -0.000003225 -0.000000310 0.000002338 7 1 -0.000000802 -0.000000194 -0.000001368 8 1 -0.000000271 -0.000000059 -0.000000565 9 1 -0.000000397 0.000000310 0.000000340 10 1 -0.000000114 0.000000415 -0.000000015 11 16 0.000010821 0.000010234 -0.000000574 12 8 0.000009967 -0.000000798 0.000000149 13 8 -0.000000954 -0.000001706 0.000011576 14 6 -0.000026337 0.000002967 -0.000004676 15 1 0.000000975 0.000000786 0.000002759 16 1 0.000000399 -0.000003012 0.000002828 17 6 0.000002811 -0.000006524 0.000000994 18 1 -0.000002644 0.000002123 -0.000001937 19 1 -0.000002107 0.000003240 0.000002264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026337 RMS 0.000005889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701768 0.727474 -0.663229 2 6 0 -0.701550 -0.726777 -0.663755 3 6 0 -1.843636 -1.412955 -0.080726 4 6 0 -2.896568 -0.723215 0.425780 5 6 0 -2.896845 0.722394 0.426224 6 6 0 -1.844163 1.412852 -0.079814 7 1 0 -1.825943 -2.502566 -0.081026 8 1 0 -3.762362 -1.232940 0.847208 9 1 0 -3.762858 1.231525 0.847921 10 1 0 -1.826900 2.502468 -0.079471 11 16 0 1.758900 -0.000140 0.341506 12 8 0 3.080108 0.000199 -0.198795 13 8 0 1.379140 -0.000868 1.716077 14 6 0 0.454251 -1.403831 -0.998933 15 1 0 0.572709 -2.454654 -0.759698 16 1 0 1.125881 -1.094077 -1.795041 17 6 0 0.453750 1.405177 -0.997862 18 1 0 1.125805 1.096171 -1.793873 19 1 0 0.571923 2.455820 -0.757761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454251 0.000000 3 C 2.494916 1.454346 0.000000 4 C 2.847382 2.450552 1.356818 0.000000 5 C 2.450571 2.847362 2.434330 1.445609 0.000000 6 C 1.454367 2.494907 2.825807 2.434330 1.356815 7 H 3.469277 2.181114 1.089755 2.137564 3.435768 8 H 3.935973 3.450766 2.138920 1.089505 2.179376 9 H 3.450784 3.935952 3.396921 2.179374 1.089505 10 H 2.181124 3.469269 3.915459 3.435768 2.137563 11 S 2.755685 2.755425 3.892633 4.712041 4.712239 12 O 3.879073 3.878868 5.123885 6.052609 6.052783 13 O 3.243725 3.243426 3.950794 4.524194 4.524475 14 C 2.447761 1.380805 2.474565 3.704192 4.216841 15 H 3.429217 2.149069 2.717510 4.054518 4.851582 16 H 2.817685 2.180418 3.443630 4.609738 4.941246 17 C 1.380754 2.447769 3.749798 4.216804 3.704146 18 H 2.180439 2.817717 4.248313 4.941307 4.609800 19 H 2.149048 3.429212 4.610935 4.851543 4.054496 6 7 8 9 10 6 C 0.000000 7 H 3.915460 0.000000 8 H 3.396921 2.494652 0.000000 9 H 2.138916 4.307902 2.464466 0.000000 10 H 1.089753 5.005034 4.307903 2.494651 0.000000 11 S 3.893086 4.392239 5.679777 5.680076 4.392976 12 O 5.124274 5.508814 7.030942 7.031213 5.509475 13 O 3.951393 4.445292 5.357983 5.358416 4.446277 14 C 3.749825 2.692407 4.606221 5.304713 4.616084 15 H 4.610977 2.493275 4.782005 5.913500 5.549224 16 H 4.248277 3.692554 5.558389 6.024404 4.959560 17 C 2.474525 4.616063 5.304672 4.606175 2.692370 18 H 3.443689 4.959593 6.024471 5.558455 3.692603 19 H 2.717511 5.549173 5.913452 4.781991 2.493312 11 12 13 14 15 11 S 0.000000 12 O 1.427415 0.000000 13 O 1.426065 2.561255 0.000000 14 C 2.338639 3.083284 3.192961 0.000000 15 H 2.940126 3.553584 3.577828 1.084202 0.000000 16 H 2.482387 2.750353 3.686081 1.086656 1.796970 17 C 2.339282 3.083865 3.193552 2.809008 3.869000 18 H 2.482448 2.750404 3.686111 2.707937 3.739490 19 H 2.940926 3.554365 3.578658 3.868969 4.910474 16 17 18 19 16 H 0.000000 17 C 2.708048 0.000000 18 H 2.190248 1.086635 0.000000 19 H 3.739598 1.084189 1.796931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207057 0.7030146 0.6561305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0054569431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.082128 0.000018 -0.037865 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) = 0.370000711837E-02 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=8.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=7.63D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.61D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001052630 -0.000968711 0.000632237 2 6 -0.001032859 0.000961161 0.000627376 3 6 0.000518405 0.000138841 -0.000489775 4 6 -0.000228756 0.000522025 -0.000002056 5 6 -0.000228507 -0.000522276 -0.000004017 6 6 0.000519944 -0.000139551 -0.000490629 7 1 0.000017385 0.000016453 -0.000016934 8 1 0.000014689 -0.000004686 -0.000005048 9 1 0.000014570 0.000004955 -0.000004129 10 1 0.000018135 -0.000016227 -0.000015534 11 16 -0.005016691 0.000012296 -0.005396679 12 8 -0.000656379 -0.000000969 0.000507624 13 8 0.000314993 -0.000001018 -0.001227211 14 6 0.003528350 0.002006450 0.002771717 15 1 0.000222187 0.000203279 0.000297226 16 1 -0.000362993 -0.000215254 -0.000125037 17 6 0.003556898 -0.002011273 0.002774143 18 1 -0.000366128 0.000214241 -0.000130034 19 1 0.000219387 -0.000199734 0.000296762 ------------------------------------------------------------------- Cartesian Forces: Max 0.005396679 RMS 0.001404391 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 = 0.000004812 at pt 43 Maximum DWI gradient std dev = 0.055107239 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704748 0.724152 -0.660998 2 6 0 -0.704527 -0.723467 -0.661528 3 6 0 -1.842179 -1.412202 -0.082437 4 6 0 -2.897183 -0.721600 0.425616 5 6 0 -2.897458 0.720779 0.426059 6 6 0 -1.842699 1.412097 -0.081520 7 1 0 -1.824989 -2.501648 -0.082009 8 1 0 -3.761708 -1.233386 0.847034 9 1 0 -3.762196 1.231973 0.847759 10 1 0 -1.825921 2.501548 -0.080420 11 16 0 1.750967 -0.000115 0.332975 12 8 0 3.078128 0.000197 -0.197182 13 8 0 1.380176 -0.000870 1.712330 14 6 0 0.467335 -1.395020 -0.986722 15 1 0 0.584564 -2.445101 -0.742966 16 1 0 1.115075 -1.099582 -1.808071 17 6 0 0.466877 1.396324 -0.985636 18 1 0 1.114951 1.101647 -1.806973 19 1 0 0.583804 2.446231 -0.741020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447619 0.000000 3 C 2.488471 1.450502 0.000000 4 C 2.842130 2.447371 1.359441 0.000000 5 C 2.447383 2.842119 2.433473 1.442380 0.000000 6 C 1.450516 2.488469 2.824299 2.433472 1.359439 7 H 3.463517 2.180185 1.089582 2.139124 3.434001 8 H 3.930791 3.447047 2.140206 1.089459 2.177823 9 H 3.447060 3.930781 3.397557 2.177821 1.089460 10 H 2.180193 3.463515 3.913784 3.434001 2.139124 11 S 2.746466 2.746219 3.882944 4.704723 4.704913 12 O 3.879354 3.879147 5.120299 6.050885 6.051057 13 O 3.241180 3.240885 3.949255 4.524476 4.524757 14 C 2.443514 1.389243 2.480299 3.710549 4.218340 15 H 3.422456 2.152303 2.718871 4.056920 4.849112 16 H 2.820202 2.183340 3.438153 4.607650 4.940190 17 C 1.389212 2.443511 3.746375 4.218310 3.710525 18 H 2.183361 2.820210 4.247126 4.940233 4.607702 19 H 2.152284 3.422440 4.605065 4.849068 4.056901 6 7 8 9 10 6 C 0.000000 7 H 3.913785 0.000000 8 H 3.397557 2.494492 0.000000 9 H 2.140205 4.307803 2.465360 0.000000 10 H 1.089581 5.003197 4.307804 2.494494 0.000000 11 S 3.883372 4.383758 5.672283 5.672567 4.384443 12 O 5.120681 5.505729 7.028191 7.028458 5.506369 13 O 3.949848 4.443718 5.357873 5.358301 4.444673 14 C 3.746405 2.701460 4.612331 5.306162 4.611253 15 H 4.605116 2.499201 4.783977 5.911481 5.542449 16 H 4.247109 3.686334 5.554322 6.023069 4.960079 17 C 2.480285 4.611223 5.306127 4.612311 2.701456 18 H 3.438206 4.960090 6.023117 5.554382 3.686386 19 H 2.718877 5.542390 5.911427 4.783969 2.499246 11 12 13 14 15 11 S 0.000000 12 O 1.429134 0.000000 13 O 1.428323 2.555245 0.000000 14 C 2.309776 3.063697 3.172036 0.000000 15 H 2.914807 3.534858 3.554679 1.084357 0.000000 16 H 2.489430 2.767319 3.697387 1.086952 1.796193 17 C 2.310338 3.064223 3.172584 2.791344 3.850881 18 H 2.489533 2.767433 3.697483 2.706578 3.740701 19 H 2.915534 3.535603 3.555480 3.850862 4.891332 16 17 18 19 16 H 0.000000 17 C 2.706678 0.000000 18 H 2.201230 1.086936 0.000000 19 H 3.740807 1.084349 1.796184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359694 0.7047172 0.6575378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2793027924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= 0.000056 -0.000001 0.000048 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) = 0.263584659649E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-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=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.85D-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=3.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002110104 -0.001978265 0.001444824 2 6 -0.002111057 0.001974146 0.001445269 3 6 0.001054182 0.000385644 -0.001121807 4 6 -0.000485532 0.001129601 -0.000035244 5 6 -0.000484275 -0.001129628 -0.000035620 6 6 0.001056845 -0.000385348 -0.001120196 7 1 0.000045583 0.000042673 -0.000039502 8 1 0.000035928 -0.000017540 -0.000003897 9 1 0.000036048 0.000017624 -0.000003838 10 1 0.000045990 -0.000042707 -0.000039167 11 16 -0.011909755 0.000014238 -0.012770031 12 8 -0.001565219 -0.000000408 0.001179826 13 8 0.000751783 0.000001078 -0.002867971 14 6 0.007994326 0.004957497 0.006706302 15 1 0.000535806 0.000453126 0.000726416 16 1 -0.000713413 -0.000393266 -0.000447416 17 6 0.008000590 -0.004967257 0.006702241 18 1 -0.000714744 0.000393224 -0.000446974 19 1 0.000537016 -0.000454432 0.000726784 ------------------------------------------------------------------- Cartesian Forces: Max 0.012770031 RMS 0.003291025 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 = 0.000005563 at pt 69 Maximum DWI gradient std dev = 0.025465180 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708153 0.720788 -0.658509 2 6 0 -0.707935 -0.720109 -0.659038 3 6 0 -1.840538 -1.411469 -0.084342 4 6 0 -2.897945 -0.719722 0.425511 5 6 0 -2.898218 0.718901 0.425954 6 6 0 -1.841054 1.411365 -0.083423 7 1 0 -1.824049 -2.500739 -0.082796 8 1 0 -3.760953 -1.233851 0.847043 9 1 0 -3.761440 1.232439 0.847769 10 1 0 -1.824974 2.500639 -0.081201 11 16 0 1.743205 -0.000107 0.324649 12 8 0 3.076092 0.000196 -0.195670 13 8 0 1.381137 -0.000869 1.708649 14 6 0 0.480872 -1.386264 -0.974750 15 1 0 0.595442 -2.436081 -0.727869 16 1 0 1.102995 -1.106372 -1.821334 17 6 0 0.480420 1.387553 -0.973671 18 1 0 1.102866 1.108433 -1.820247 19 1 0 0.594706 2.437185 -0.725914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440898 0.000000 3 C 2.481630 1.446044 0.000000 4 C 2.836434 2.443847 1.362562 0.000000 5 C 2.443859 2.836423 2.432605 1.438623 0.000000 6 C 1.446058 2.481627 2.822835 2.432605 1.362559 7 H 3.457587 2.179084 1.089395 2.140946 3.432017 8 H 3.925161 3.442837 2.141733 1.089404 2.175975 9 H 3.442850 3.925150 3.398375 2.175973 1.089404 10 H 2.179091 3.457584 3.912140 3.432018 2.140946 11 S 2.737781 2.737540 3.873297 4.697689 4.697876 12 O 3.879946 3.879744 5.116487 6.049237 6.049407 13 O 3.238728 3.238436 3.947632 4.524791 4.525069 14 C 2.439971 1.398820 2.486444 3.717716 4.220419 15 H 3.416137 2.155942 2.719918 4.059548 4.846739 16 H 2.823285 2.186230 3.431416 4.604925 4.938788 17 C 1.398788 2.439964 3.743298 4.220387 3.717693 18 H 2.186251 2.823291 4.245809 4.938832 4.604978 19 H 2.155923 3.416117 4.599366 4.846695 4.059534 6 7 8 9 10 6 C 0.000000 7 H 3.912141 0.000000 8 H 3.398374 2.494234 0.000000 9 H 2.141732 4.307674 2.466290 0.000000 10 H 1.089394 5.001378 4.307675 2.494236 0.000000 11 S 3.873717 4.375439 5.664871 5.665151 4.376110 12 O 5.116866 5.502617 7.025333 7.025598 5.503250 13 O 3.948220 4.442053 5.357583 5.358008 4.443000 14 C 3.743332 2.711143 4.619008 5.308144 4.606882 15 H 4.599420 2.504843 4.785800 5.909577 5.536045 16 H 4.245793 3.678908 5.549277 6.021369 4.961007 17 C 2.486433 4.606848 5.308107 4.618991 2.711144 18 H 3.431470 4.961017 6.021417 5.549338 3.678962 19 H 2.719931 5.535979 5.909523 4.785801 2.504901 11 12 13 14 15 11 S 0.000000 12 O 1.430846 0.000000 13 O 1.430577 2.549373 0.000000 14 C 2.281086 3.043749 3.151258 0.000000 15 H 2.891214 3.517429 3.533298 1.084523 0.000000 16 H 2.497786 2.785747 3.709485 1.087236 1.794826 17 C 2.281636 3.044267 3.151800 2.773818 3.833253 18 H 2.497894 2.785868 3.709595 2.706521 3.743574 19 H 2.891907 3.518146 3.534073 3.833229 4.873266 16 17 18 19 16 H 0.000000 17 C 2.706621 0.000000 18 H 2.214805 1.087216 0.000000 19 H 3.743675 1.084515 1.794819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0510906 0.7063498 0.6589018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5435917732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= 0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.609459977568E-03 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.60D-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 -0.003436013 -0.003031687 0.002535392 2 6 -0.003437900 0.003026207 0.002537263 3 6 0.001725286 0.000671844 -0.001966482 4 6 -0.000844532 0.001955112 -0.000062145 5 6 -0.000842663 -0.001955221 -0.000062950 6 6 0.001728603 -0.000670975 -0.001964637 7 1 0.000077313 0.000073190 -0.000057799 8 1 0.000066460 -0.000036053 0.000007086 9 1 0.000066595 0.000036166 0.000007146 10 1 0.000077801 -0.000073208 -0.000057463 11 16 -0.019846378 0.000016904 -0.021300528 12 8 -0.002715397 -0.000000236 0.001881048 13 8 0.001182258 0.000002656 -0.004805268 14 6 0.013391415 0.008520894 0.011350910 15 1 0.000858566 0.000734669 0.001165668 16 1 -0.001153534 -0.000664992 -0.000858007 17 6 0.013395972 -0.008533415 0.011343191 18 1 -0.001154109 0.000664719 -0.000858781 19 1 0.000860258 -0.000736572 0.001166356 ------------------------------------------------------------------- Cartesian Forces: Max 0.021300528 RMS 0.005514828 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 = 0.000003320 at pt 70 Maximum DWI gradient std dev = 0.010988189 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711690 0.717679 -0.655819 2 6 0 -0.711473 -0.717005 -0.656345 3 6 0 -1.838795 -1.410772 -0.086399 4 6 0 -2.898813 -0.717681 0.425433 5 6 0 -2.899084 0.716860 0.425875 6 6 0 -1.839308 1.410669 -0.085478 7 1 0 -1.823150 -2.499864 -0.083446 8 1 0 -3.760115 -1.234347 0.847198 9 1 0 -3.760601 1.232937 0.847926 10 1 0 -1.824069 2.499764 -0.081848 11 16 0 1.735552 -0.000101 0.316426 12 8 0 3.073958 0.000196 -0.194259 13 8 0 1.382011 -0.000866 1.704923 14 6 0 0.494627 -1.377468 -0.962882 15 1 0 0.605763 -2.427346 -0.713761 16 1 0 1.090189 -1.114098 -1.834050 17 6 0 0.494180 1.378745 -0.961811 18 1 0 1.090054 1.116159 -1.832974 19 1 0 0.605046 2.428429 -0.711797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434684 0.000000 3 C 2.474855 1.441182 0.000000 4 C 2.830702 2.440225 1.366010 0.000000 5 C 2.440237 2.830691 2.431760 1.434542 0.000000 6 C 1.441196 2.474853 2.821441 2.431760 1.366008 7 H 3.451889 2.177756 1.089208 2.142938 3.429921 8 H 3.919485 3.438387 2.143409 1.089344 2.173959 9 H 3.438400 3.919475 3.399338 2.173957 1.089345 10 H 2.177764 3.451887 3.910566 3.429921 2.142938 11 S 2.729370 2.729133 3.863705 4.690857 4.691041 12 O 3.880586 3.880385 5.112495 6.047591 6.047760 13 O 3.236200 3.235911 3.945917 4.525082 4.525359 14 C 2.437033 1.408848 2.492828 3.725342 4.222811 15 H 3.410311 2.159554 2.720821 4.062360 4.844456 16 H 2.826730 2.188757 3.423631 4.601581 4.937000 17 C 1.408815 2.437022 3.740390 4.222777 3.725319 18 H 2.188781 2.826738 4.244297 4.937047 4.601637 19 H 2.159535 3.410286 4.593794 4.844412 4.062350 6 7 8 9 10 6 C 0.000000 7 H 3.910567 0.000000 8 H 3.399337 2.493886 0.000000 9 H 2.143408 4.307548 2.467284 0.000000 10 H 1.089208 4.999628 4.307550 2.493889 0.000000 11 S 3.864120 4.367272 5.657512 5.657788 4.367934 12 O 5.112871 5.499477 7.022342 7.022605 5.500104 13 O 3.946500 4.440305 5.357110 5.357534 4.441244 14 C 3.740427 2.721263 4.625982 5.310386 4.602771 15 H 4.593851 2.510413 4.787560 5.907763 5.529901 16 H 4.244279 3.670491 5.543375 6.019280 4.962168 17 C 2.492818 4.602733 5.310347 4.625966 2.721267 18 H 3.423688 4.962180 6.019331 5.543438 3.670547 19 H 2.720841 5.529831 5.907709 4.787567 2.510483 11 12 13 14 15 11 S 0.000000 12 O 1.432526 0.000000 13 O 1.432800 2.543536 0.000000 14 C 2.252479 3.023522 3.130442 0.000000 15 H 2.868663 3.500690 3.512890 1.084738 0.000000 16 H 2.506398 2.804623 3.721395 1.087654 1.792857 17 C 2.253022 3.024035 3.130981 2.756213 3.815797 18 H 2.506517 2.804753 3.721519 2.707354 3.747480 19 H 2.869328 3.501383 3.513643 3.815768 4.855775 16 17 18 19 16 H 0.000000 17 C 2.707452 0.000000 18 H 2.230258 1.087632 0.000000 19 H 3.747574 1.084728 1.792853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662118 0.7079539 0.6602367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8053083662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.246531104938E-02 A.U. after 15 cycles NFock= 14 Conv=0.76D-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=7.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004656768 -0.003727125 0.003768991 2 6 -0.004658508 0.003720095 0.003771959 3 6 0.002405147 0.000909235 -0.002888467 4 6 -0.001252036 0.002831338 -0.000103233 5 6 -0.001249641 -0.002831583 -0.000104515 6 6 0.002409043 -0.000907726 -0.002886628 7 1 0.000103982 0.000098890 -0.000068945 8 1 0.000100929 -0.000058252 0.000024862 9 1 0.000101081 0.000058385 0.000024965 10 1 0.000104557 -0.000098913 -0.000068562 11 16 -0.027732737 0.000020278 -0.029888070 12 8 -0.004037538 0.000000019 0.002485606 13 8 0.001504997 0.000004356 -0.006937801 14 6 0.018851945 0.012186163 0.016064546 15 1 0.001174167 0.001010828 0.001578851 16 1 -0.001600768 -0.000977052 -0.001202634 17 6 0.018857438 -0.012202584 0.016053132 18 1 -0.001601606 0.000976962 -0.001203792 19 1 0.001176317 -0.001013312 0.001579736 ------------------------------------------------------------------- Cartesian Forces: Max 0.029888070 RMS 0.007754929 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 = 0.000002983 at pt 13 Maximum DWI gradient std dev = 0.007489145 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97702 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715070 0.715042 -0.652966 2 6 0 -0.714855 -0.714373 -0.653490 3 6 0 -1.837040 -1.410128 -0.088551 4 6 0 -2.899744 -0.715584 0.425342 5 6 0 -2.900014 0.714763 0.425783 6 6 0 -1.837551 1.410026 -0.087629 7 1 0 -1.822311 -2.499051 -0.083997 8 1 0 -3.759217 -1.234888 0.847460 9 1 0 -3.759701 1.233479 0.848188 10 1 0 -1.823226 2.498951 -0.082396 11 16 0 1.727939 -0.000096 0.308201 12 8 0 3.071674 0.000196 -0.192939 13 8 0 1.382789 -0.000864 1.701038 14 6 0 0.508419 -1.368532 -0.950978 15 1 0 0.615939 -2.418677 -0.700084 16 1 0 1.077154 -1.122411 -1.845587 17 6 0 0.507975 1.369797 -0.949915 18 1 0 1.077012 1.124472 -1.844522 19 1 0 0.615241 2.419738 -0.698111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429415 0.000000 3 C 2.468548 1.436151 0.000000 4 C 2.825286 2.436724 1.369605 0.000000 5 C 2.436735 2.825275 2.430969 1.430347 0.000000 6 C 1.436165 2.468545 2.820154 2.430969 1.369602 7 H 3.446752 2.176202 1.089032 2.145004 3.427815 8 H 3.914119 3.433937 2.145131 1.089290 2.171906 9 H 3.433950 3.914109 3.400406 2.171905 1.089291 10 H 2.176210 3.446750 3.909108 3.427816 2.145005 11 S 2.720948 2.720714 3.854177 4.684133 4.684314 12 O 3.880987 3.880788 5.108364 6.045862 6.046030 13 O 3.233399 3.233111 3.944103 4.525297 4.525571 14 C 2.434547 1.418740 2.499338 3.733119 4.225281 15 H 3.404996 2.162830 2.721811 4.065359 4.842308 16 H 2.830309 2.190636 3.415038 4.597646 4.934794 17 C 1.418705 2.434533 3.737516 4.225246 3.733096 18 H 2.190662 2.830318 4.242563 4.934844 4.597704 19 H 2.162812 3.404967 4.588368 4.842263 4.065353 6 7 8 9 10 6 C 0.000000 7 H 3.909108 0.000000 8 H 3.400406 2.493456 0.000000 9 H 2.145130 4.307462 2.468367 0.000000 10 H 1.089032 4.998002 4.307463 2.493460 0.000000 11 S 3.854587 4.359228 5.650167 5.650441 4.359882 12 O 5.108737 5.496289 7.019183 7.019445 5.496911 13 O 3.944683 4.438463 5.356457 5.356879 4.439396 14 C 3.737557 2.731672 4.633028 5.312655 4.598742 15 H 4.588429 2.516165 4.789388 5.906066 5.523959 16 H 4.242541 3.661316 5.536753 6.016794 4.963397 17 C 2.499329 4.598699 5.312614 4.633014 2.731680 18 H 3.415098 4.963411 6.016848 5.536819 3.661374 19 H 2.721836 5.523883 5.906010 4.789401 2.516247 11 12 13 14 15 11 S 0.000000 12 O 1.434142 0.000000 13 O 1.434965 2.537613 0.000000 14 C 2.223820 3.003051 3.109377 0.000000 15 H 2.846527 3.484074 3.492744 1.085040 0.000000 16 H 2.514342 2.823049 3.732269 1.088284 1.790308 17 C 2.224359 3.003559 3.109913 2.738330 3.798237 18 H 2.514473 2.823189 3.732409 2.708651 3.751831 19 H 2.847167 3.484744 3.493474 3.798203 4.838415 16 17 18 19 16 H 0.000000 17 C 2.708744 0.000000 18 H 2.246884 1.088260 0.000000 19 H 3.751917 1.085028 1.790308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0814889 0.7095719 0.6615589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0712400248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.651474355220E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-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=5.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.08D-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=5.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.82D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005340304 -0.003814276 0.004950231 2 6 -0.005341571 0.003805927 0.004953830 3 6 0.002920408 0.001035101 -0.003705249 4 6 -0.001616006 0.003530093 -0.000189242 5 6 -0.001613195 -0.003530433 -0.000190886 6 6 0.002924791 -0.001033099 -0.003703520 7 1 0.000118673 0.000112736 -0.000074591 8 1 0.000132515 -0.000081060 0.000043322 9 1 0.000132691 0.000081208 0.000043479 10 1 0.000119328 -0.000112769 -0.000074159 11 16 -0.034572611 0.000023998 -0.037532911 12 8 -0.005414411 0.000000396 0.002909169 13 8 0.001654215 0.000006117 -0.009114429 14 6 0.023424651 0.015497123 0.020266541 15 1 0.001469213 0.001258187 0.001947098 16 1 -0.001950579 -0.001255674 -0.001364040 17 6 0.023432203 -0.015518096 0.020252713 18 1 -0.001951817 0.001255746 -0.001365512 19 1 0.001471804 -0.001261224 0.001948159 ------------------------------------------------------------------- Cartesian Forces: Max 0.037532911 RMS 0.009705250 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 = 0.000005114 at pt 27 Maximum DWI gradient std dev = 0.005918965 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22130 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718090 0.712964 -0.649976 2 6 0 -0.717875 -0.712300 -0.650498 3 6 0 -1.835346 -1.409557 -0.090747 4 6 0 -2.900701 -0.713520 0.425206 5 6 0 -2.900969 0.712699 0.425646 6 6 0 -1.835854 1.409456 -0.089824 7 1 0 -1.821556 -2.498325 -0.084487 8 1 0 -3.758280 -1.235477 0.847785 9 1 0 -3.758763 1.234069 0.848515 10 1 0 -1.822466 2.498224 -0.082883 11 16 0 1.720322 -0.000091 0.299899 12 8 0 3.069204 0.000197 -0.191703 13 8 0 1.383463 -0.000861 1.696906 14 6 0 0.522106 -1.359408 -0.938945 15 1 0 0.626272 -2.409925 -0.686427 16 1 0 1.064344 -1.131007 -1.855480 17 6 0 0.521667 1.360660 -0.937890 18 1 0 1.064194 1.133070 -1.854426 19 1 0 0.625591 2.410965 -0.684447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425264 0.000000 3 C 2.462944 1.431164 0.000000 4 C 2.820402 2.433490 1.373192 0.000000 5 C 2.433501 2.820392 2.430264 1.426219 0.000000 6 C 1.431177 2.462942 2.819013 2.430264 1.373190 7 H 3.442352 2.174480 1.088874 2.147061 3.425791 8 H 3.909280 3.429669 2.146817 1.089244 2.169924 9 H 3.429682 3.909270 3.401544 2.169923 1.089245 10 H 2.174488 3.442350 3.907810 3.425792 2.147061 11 S 2.712298 2.712066 3.844733 4.677450 4.677629 12 O 3.880934 3.880736 5.104137 6.043984 6.044150 13 O 3.230158 3.229871 3.942189 4.525391 4.525663 14 C 2.432347 1.428112 2.505900 3.740814 4.227668 15 H 3.400158 2.165630 2.723074 4.068545 4.840342 16 H 2.833821 2.191712 3.405889 4.593192 4.932190 17 C 1.428076 2.432329 3.734603 4.227631 3.740792 18 H 2.191740 2.833832 4.240619 4.932242 4.593252 19 H 2.165612 3.400123 4.583130 4.840297 4.068543 6 7 8 9 10 6 C 0.000000 7 H 3.907811 0.000000 8 H 3.401544 2.492954 0.000000 9 H 2.146816 4.307439 2.469546 0.000000 10 H 1.088873 4.996549 4.307440 2.492957 0.000000 11 S 3.845139 4.351302 5.642822 5.643093 4.351947 12 O 5.104507 5.493054 7.015837 7.016098 5.493671 13 O 3.942765 4.436533 5.355633 5.356053 4.437460 14 C 3.734647 2.742259 4.639986 5.314788 4.594691 15 H 4.583194 2.522302 4.791391 5.904512 5.518198 16 H 4.240595 3.651629 5.529581 6.013945 4.964584 17 C 2.505893 4.594644 5.314745 4.639973 2.742271 18 H 3.405949 4.964601 6.014002 5.529648 3.651687 19 H 2.723106 5.518116 5.904456 4.791411 2.522395 11 12 13 14 15 11 S 0.000000 12 O 1.435673 0.000000 13 O 1.437046 2.531515 0.000000 14 C 2.195039 2.982382 3.087927 0.000000 15 H 2.824374 3.467183 3.472348 1.085450 0.000000 16 H 2.520900 2.840289 3.741459 1.089140 1.787240 17 C 2.195572 2.982885 3.088459 2.720068 3.780408 18 H 2.521046 2.840443 3.741616 2.710057 3.756170 19 H 2.824989 3.467830 3.473056 3.780369 4.820891 16 17 18 19 16 H 0.000000 17 C 2.710143 0.000000 18 H 2.264077 1.089115 0.000000 19 H 3.756247 1.085437 1.787244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970413 0.7112342 0.6628798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3462924065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.113528512232E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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= 36 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.50D-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 -0.005339539 -0.003368598 0.005963359 2 6 -0.005340281 0.003359285 0.005967054 3 6 0.003189396 0.001031209 -0.004308223 4 6 -0.001877984 0.003932496 -0.000334962 5 6 -0.001874861 -0.003932857 -0.000336792 6 6 0.003194157 -0.001028922 -0.004306672 7 1 0.000119504 0.000113006 -0.000077996 8 1 0.000156472 -0.000101622 0.000057301 9 1 0.000156670 0.000101787 0.000057518 10 1 0.000120226 -0.000113065 -0.000077520 11 16 -0.039875175 0.000027718 -0.043719003 12 8 -0.006736842 0.000000912 0.003127508 13 8 0.001617477 0.000007883 -0.011203724 14 6 0.026654115 0.018182252 0.023659674 15 1 0.001731577 0.001463664 0.002262580 16 1 -0.002146144 -0.001457066 -0.001318546 17 6 0.026664477 -0.018208089 0.023644855 18 1 -0.002147794 0.001457230 -0.001320173 19 1 0.001734548 -0.001467220 0.002263763 ------------------------------------------------------------------- Cartesian Forces: Max 0.043719003 RMS 0.011218235 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 = 0.004698977 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46557 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720632 0.711429 -0.646856 2 6 0 -0.720417 -0.710770 -0.647376 3 6 0 -1.833756 -1.409076 -0.092948 4 6 0 -2.901658 -0.711553 0.424999 5 6 0 -2.901924 0.710731 0.425438 6 6 0 -1.834262 1.408977 -0.092025 7 1 0 -1.820906 -2.497705 -0.084947 8 1 0 -3.757329 -1.236110 0.848137 9 1 0 -3.757811 1.234703 0.848868 10 1 0 -1.821811 2.497604 -0.083340 11 16 0 1.712683 -0.000085 0.291481 12 8 0 3.066532 0.000197 -0.190554 13 8 0 1.384021 -0.000858 1.692472 14 6 0 0.535593 -1.350100 -0.926739 15 1 0 0.636923 -2.401024 -0.672535 16 1 0 1.052131 -1.139661 -1.863452 17 6 0 0.535159 1.351338 -0.925691 18 1 0 1.051971 1.141725 -1.862409 19 1 0 0.636260 2.402042 -0.670548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422199 0.000000 3 C 2.458130 1.426375 0.000000 4 C 2.816137 2.430597 1.376671 0.000000 5 C 2.430608 2.816127 2.429669 1.422284 0.000000 6 C 1.426388 2.458127 2.818053 2.429669 1.376669 7 H 3.438733 2.172680 1.088735 2.149049 3.423910 8 H 3.905053 3.425693 2.148416 1.089210 2.168082 9 H 3.425706 3.905044 3.402730 2.168081 1.089211 10 H 2.172687 3.438731 3.906711 3.423911 2.149050 11 S 2.703285 2.703054 3.835397 4.670777 4.670953 12 O 3.880293 3.880096 5.099843 6.041919 6.042083 13 O 3.226356 3.226070 3.940165 4.525331 4.525601 14 C 2.430295 1.436783 2.512469 3.748284 4.229885 15 H 3.395729 2.167940 2.724727 4.071910 4.838595 16 H 2.837134 2.191966 3.396412 4.588326 4.929252 17 C 1.436748 2.430272 3.731636 4.229846 3.748263 18 H 2.191995 2.837147 4.238514 4.929306 4.588386 19 H 2.167923 3.395690 4.578125 4.838550 4.071912 6 7 8 9 10 6 C 0.000000 7 H 3.906711 0.000000 8 H 3.402730 2.492390 0.000000 9 H 2.148416 4.307492 2.470813 0.000000 10 H 1.088734 4.995310 4.307493 2.492393 0.000000 11 S 3.835798 4.343507 5.635482 5.635750 4.344145 12 O 5.100210 5.489783 7.012304 7.012564 5.490395 13 O 3.940737 4.434526 5.354646 5.355064 4.435447 14 C 3.731683 2.752943 4.646757 5.316700 4.590588 15 H 4.578193 2.528938 4.793633 5.903123 5.512629 16 H 4.238487 3.641662 5.522040 6.010809 4.965687 17 C 2.512465 4.590537 5.316654 4.646747 2.752961 18 H 3.396472 4.965707 6.010867 5.522107 3.641719 19 H 2.724765 5.512542 5.903065 4.793659 2.529044 11 12 13 14 15 11 S 0.000000 12 O 1.437103 0.000000 13 O 1.439025 2.525198 0.000000 14 C 2.166135 2.961575 3.066032 0.000000 15 H 2.801981 3.449807 3.451407 1.085969 0.000000 16 H 2.525609 2.855815 3.748549 1.090196 1.783737 17 C 2.166660 2.962070 3.066558 2.701438 3.762269 18 H 2.525770 2.855983 3.748724 2.711331 3.760204 19 H 2.802571 3.450431 3.452092 3.762225 4.803066 16 17 18 19 16 H 0.000000 17 C 2.711408 0.000000 18 H 2.281387 1.090170 0.000000 19 H 3.760270 1.085955 1.783745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129371 0.7129584 0.6642051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6332683466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.167610417216E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004762621 -0.002630469 0.006786727 2 6 -0.004763014 0.002620460 0.006790141 3 6 0.003229879 0.000914359 -0.004677443 4 6 -0.002025099 0.004040567 -0.000537518 5 6 -0.002021819 -0.004040825 -0.000539352 6 6 0.003234915 -0.000912048 -0.004676047 7 1 0.000108549 0.000101911 -0.000082127 8 1 0.000171272 -0.000117925 0.000063846 9 1 0.000171517 0.000118097 0.000064102 10 1 0.000109325 -0.000101973 -0.000081618 11 16 -0.043576921 0.000031400 -0.048340019 12 8 -0.007927670 0.000001511 0.003149661 13 8 0.001412748 0.000009562 -0.013114892 14 6 0.028543752 0.020138478 0.026189578 15 1 0.001951401 0.001620455 0.002523995 16 1 -0.002183131 -0.001573386 -0.001108899 17 6 0.028557336 -0.020169229 0.026175103 18 1 -0.002185100 0.001573518 -0.001110525 19 1 0.001954681 -0.001624462 0.002525286 ------------------------------------------------------------------- Cartesian Forces: Max 0.048340019 RMS 0.012281726 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 = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003791898 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70985 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722645 0.710369 -0.643601 2 6 0 -0.722430 -0.709715 -0.644119 3 6 0 -1.832292 -1.408699 -0.095129 4 6 0 -2.902597 -0.709720 0.424702 5 6 0 -2.902861 0.708898 0.425140 6 6 0 -1.832795 1.408600 -0.094205 7 1 0 -1.820375 -2.497206 -0.085408 8 1 0 -3.756383 -1.236777 0.848479 9 1 0 -3.756863 1.235371 0.849212 10 1 0 -1.821277 2.497104 -0.083799 11 16 0 1.705023 -0.000080 0.282935 12 8 0 3.063650 0.000198 -0.189500 13 8 0 1.384450 -0.000854 1.687703 14 6 0 0.548814 -1.340650 -0.914345 15 1 0 0.647960 -2.391962 -0.658252 16 1 0 1.040803 -1.148226 -1.869382 17 6 0 0.548387 1.341873 -0.913303 18 1 0 1.040633 1.150291 -1.868347 19 1 0 0.647316 2.392958 -0.656258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420084 0.000000 3 C 2.454096 1.421887 0.000000 4 C 2.812492 2.428066 1.379981 0.000000 5 C 2.428076 2.812483 2.429200 1.418617 0.000000 6 C 1.421899 2.454094 2.817300 2.429201 1.379980 7 H 3.435859 2.170890 1.088615 2.150935 3.422212 8 H 3.901442 3.422063 2.149902 1.089186 2.166417 9 H 3.422075 3.901433 3.403947 2.166416 1.089187 10 H 2.170897 3.435857 3.905835 3.422213 2.150936 11 S 2.693840 2.693611 3.826191 4.664102 4.664276 12 O 3.878991 3.878796 5.095502 6.039646 6.039809 13 O 3.221904 3.221618 3.938013 4.525089 4.525356 14 C 2.428289 1.444701 2.519010 3.755443 4.231894 15 H 3.391642 2.169822 2.726824 4.075437 4.837087 16 H 2.840187 2.191473 3.386812 4.583177 4.926077 17 C 1.444666 2.428261 3.728631 4.231853 3.755424 18 H 2.191502 2.840202 4.236322 4.926131 4.583237 19 H 2.169806 3.391597 4.573392 4.837041 4.075444 6 7 8 9 10 6 C 0.000000 7 H 3.905836 0.000000 8 H 3.403948 2.491777 0.000000 9 H 2.149902 4.307624 2.472148 0.000000 10 H 1.088614 4.994310 4.307626 2.491781 0.000000 11 S 3.826588 4.335868 5.628162 5.628428 4.336497 12 O 5.095866 5.486489 7.008591 7.008849 5.487096 13 O 3.938582 4.432448 5.353500 5.353916 4.433362 14 C 3.728682 2.763659 4.653284 5.318352 4.586447 15 H 4.573464 2.536120 4.796137 5.901903 5.507277 16 H 4.236293 3.631618 5.514309 6.007486 4.966713 17 C 2.519009 4.586390 5.318304 4.653276 2.763683 18 H 3.386871 4.966736 6.007545 5.514375 3.631673 19 H 2.726869 5.507183 5.901845 4.796169 2.536239 11 12 13 14 15 11 S 0.000000 12 O 1.438423 0.000000 13 O 1.440882 2.518651 0.000000 14 C 2.137154 2.940692 3.043681 0.000000 15 H 2.779266 3.431867 3.429770 1.086587 0.000000 16 H 2.528219 2.869283 3.753319 1.091410 1.779899 17 C 2.137669 2.941178 3.044200 2.682524 3.743861 18 H 2.528395 2.869466 3.753510 2.712341 3.763785 19 H 2.779830 3.432467 3.430431 3.743813 4.784920 16 17 18 19 16 H 0.000000 17 C 2.712407 0.000000 18 H 2.298516 1.091384 0.000000 19 H 3.763838 1.086571 1.779910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292082 0.7147538 0.6655368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9335029491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.225366574707E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-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= 29 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003809870 -0.001825415 0.007445586 2 6 -0.003810201 0.001814912 0.007448460 3 6 0.003104562 0.000717073 -0.004840931 4 6 -0.002068968 0.003915234 -0.000785899 5 6 -0.002065582 -0.003915311 -0.000787619 6 6 0.003109826 -0.000714899 -0.004839677 7 1 0.000089557 0.000082995 -0.000089016 8 1 0.000177077 -0.000128953 0.000061844 9 1 0.000177352 0.000129145 0.000062138 10 1 0.000090376 -0.000083080 -0.000088486 11 16 -0.045805269 0.000034857 -0.051474943 12 8 -0.008938201 0.000002203 0.002993212 13 8 0.001066388 0.000011138 -0.014788854 14 6 0.029297469 0.021354400 0.027913645 15 1 0.002121473 0.001726226 0.002732770 16 1 -0.002086598 -0.001617229 -0.000797803 17 6 0.029314387 -0.021389907 0.027900689 18 1 -0.002088757 0.001617245 -0.000799236 19 1 0.002124980 -0.001730634 0.002734121 ------------------------------------------------------------------- Cartesian Forces: Max 0.051474943 RMS 0.012940378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003170798 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95412 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724115 0.709699 -0.640193 2 6 0 -0.723901 -0.709049 -0.640710 3 6 0 -1.830958 -1.408432 -0.097273 4 6 0 -2.903504 -0.708042 0.424297 5 6 0 -2.903767 0.707220 0.424734 6 6 0 -1.831459 1.408335 -0.096348 7 1 0 -1.819971 -2.496832 -0.085902 8 1 0 -3.755457 -1.237466 0.848777 9 1 0 -3.755936 1.236061 0.849512 10 1 0 -1.820869 2.496730 -0.084289 11 16 0 1.697353 -0.000074 0.274261 12 8 0 3.060560 0.000199 -0.188559 13 8 0 1.384730 -0.000850 1.682580 14 6 0 0.561729 -1.331122 -0.901758 15 1 0 0.659392 -2.382765 -0.643473 16 1 0 1.030573 -1.156620 -1.873262 17 6 0 0.561310 1.332329 -0.900722 18 1 0 1.030391 1.158684 -1.872235 19 1 0 0.658767 2.383736 -0.641471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418748 0.000000 3 C 2.450784 1.417758 0.000000 4 C 2.809424 2.425884 1.383090 0.000000 5 C 2.425894 2.809415 2.428867 1.415262 0.000000 6 C 1.417770 2.450782 2.816767 2.428869 1.383089 7 H 3.433654 2.169182 1.088514 2.152700 3.420718 8 H 3.898400 3.418791 2.151264 1.089173 2.164946 9 H 3.418803 3.898391 3.405185 2.164944 1.089174 10 H 2.169189 3.433652 3.905197 3.420720 2.152701 11 S 2.683935 2.683708 3.817131 4.657426 4.657597 12 O 3.877000 3.876805 5.091122 6.037156 6.037318 13 O 3.216734 3.216449 3.935710 4.524638 4.524903 14 C 2.426264 1.451883 2.525495 3.762245 4.233684 15 H 3.387836 2.171366 2.729378 4.079101 4.835823 16 H 2.842979 2.190361 3.377263 4.577877 4.922776 17 C 1.451848 2.426231 3.725621 4.233642 3.762228 18 H 2.190390 2.842995 4.234135 4.922830 4.577935 19 H 2.171351 3.387786 4.568964 4.835776 4.079112 6 7 8 9 10 6 C 0.000000 7 H 3.905198 0.000000 8 H 3.405186 2.491131 0.000000 9 H 2.151265 4.307836 2.473527 0.000000 10 H 1.088514 4.993562 4.307838 2.491135 0.000000 11 S 3.817522 4.328405 5.620885 5.621148 4.329026 12 O 5.091483 5.483182 7.004711 7.004967 5.483784 13 O 3.936275 4.430300 5.352193 5.352607 4.431207 14 C 3.725675 2.774346 4.659532 5.319737 4.582300 15 H 4.569040 2.543844 4.798898 5.900850 5.502168 16 H 4.234104 3.621661 5.506553 6.004089 4.967706 17 C 2.525498 4.582238 5.319688 4.659528 2.774377 18 H 3.377319 4.967731 6.004148 5.506616 3.621712 19 H 2.729431 5.502068 5.900790 4.798937 2.543976 11 12 13 14 15 11 S 0.000000 12 O 1.439630 0.000000 13 O 1.442600 2.511885 0.000000 14 C 2.108163 2.919799 3.020887 0.000000 15 H 2.756232 3.413366 3.407367 1.087291 0.000000 16 H 2.528645 2.880503 3.755694 1.092742 1.775835 17 C 2.108666 2.920273 3.021396 2.663451 3.725281 18 H 2.528834 2.880701 3.755900 2.713044 3.766877 19 H 2.756769 3.413941 3.408004 3.725230 4.766502 16 17 18 19 16 H 0.000000 17 C 2.713099 0.000000 18 H 2.315304 1.092716 0.000000 19 H 3.766918 1.087275 1.775848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458620 0.7166251 0.6668746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2474070773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.285068486338E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 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 -0.002668223 -0.001096201 0.007974403 2 6 -0.002668810 0.001085286 0.007976584 3 6 0.002879534 0.000473807 -0.004840284 4 6 -0.002028570 0.003628779 -0.001067694 5 6 -0.002025125 -0.003628599 -0.001069236 6 6 0.002885015 -0.000471902 -0.004839142 7 1 0.000066343 0.000059720 -0.000099808 8 1 0.000175020 -0.000134367 0.000051092 9 1 0.000175329 0.000134583 0.000051409 10 1 0.000067199 -0.000059825 -0.000099271 11 16 -0.046729301 0.000038036 -0.053249468 12 8 -0.009739016 0.000002968 0.002675373 13 8 0.000604123 0.000012581 -0.016185650 14 6 0.029146715 0.021858313 0.028916359 15 1 0.002237407 0.001781322 0.002891409 16 1 -0.001891703 -0.001608374 -0.000441852 17 6 0.029166888 -0.021898249 0.028905919 18 1 -0.001893888 0.001608188 -0.000442942 19 1 0.002241063 -0.001786066 0.002892800 ------------------------------------------------------------------- Cartesian Forces: Max 0.053249468 RMS 0.013247519 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 = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670463 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19839 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725052 0.709332 -0.636606 2 6 0 -0.724838 -0.708687 -0.637123 3 6 0 -1.829748 -1.408279 -0.099369 4 6 0 -2.904371 -0.706529 0.423767 5 6 0 -2.904633 0.705707 0.424203 6 6 0 -1.830246 1.408182 -0.098444 7 1 0 -1.819694 -2.496586 -0.086459 8 1 0 -3.754568 -1.238163 0.848995 9 1 0 -3.755045 1.236760 0.849730 10 1 0 -1.820586 2.496483 -0.084844 11 16 0 1.689689 -0.000067 0.265468 12 8 0 3.057269 0.000200 -0.187754 13 8 0 1.384840 -0.000846 1.677088 14 6 0 0.574310 -1.321593 -0.888982 15 1 0 0.671190 -2.373478 -0.628115 16 1 0 1.021577 -1.164825 -1.875164 17 6 0 0.573902 1.322782 -0.887949 18 1 0 1.021385 1.166889 -1.874142 19 1 0 0.670584 2.374424 -0.626106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418019 0.000000 3 C 2.448112 1.414014 0.000000 4 C 2.806864 2.424017 1.385980 0.000000 5 C 2.424026 2.806854 2.428671 1.412236 0.000000 6 C 1.414025 2.448109 2.816462 2.428673 1.385980 7 H 3.432027 2.167608 1.088430 2.154335 3.419437 8 H 3.895859 3.415868 2.152502 1.089169 2.163670 9 H 3.415880 3.895850 3.406434 2.163668 1.089170 10 H 2.167614 3.432025 3.904800 3.419439 2.154337 11 S 2.673566 2.673341 3.808228 4.650756 4.650925 12 O 3.874311 3.874117 5.086704 6.034449 6.034609 13 O 3.210791 3.210507 3.933223 4.523952 4.524215 14 C 2.424189 1.458380 2.531896 3.768665 4.235263 15 H 3.384269 2.172672 2.732374 4.082868 4.834797 16 H 2.845558 2.188783 3.367903 4.572547 4.919462 17 C 1.458346 2.424150 3.722645 4.235219 3.768651 18 H 2.188811 2.845574 4.232052 4.919516 4.572603 19 H 2.172658 3.384213 4.564861 4.834750 4.082884 6 7 8 9 10 6 C 0.000000 7 H 3.904801 0.000000 8 H 3.406435 2.490470 0.000000 9 H 2.152503 4.308121 2.474923 0.000000 10 H 1.088429 4.993070 4.308123 2.490474 0.000000 11 S 3.808614 4.321137 5.613672 5.613932 4.321749 12 O 5.087061 5.479869 7.000679 7.000934 5.480465 13 O 3.933784 4.428076 5.350720 5.351131 4.428975 14 C 3.722703 2.784943 4.665481 5.320865 4.578196 15 H 4.564941 2.552068 4.801888 5.899949 5.497328 16 H 4.232020 3.611907 5.498907 6.000731 4.968734 17 C 2.531904 4.578128 5.320814 4.665480 2.784982 18 H 3.367955 4.968761 6.000789 5.498967 3.611954 19 H 2.732435 5.497221 5.899888 4.801933 2.552214 11 12 13 14 15 11 S 0.000000 12 O 1.440724 0.000000 13 O 1.444163 2.504926 0.000000 14 C 2.079244 2.898955 2.997674 0.000000 15 H 2.732930 3.394353 3.384175 1.088071 0.000000 16 H 2.526923 2.889408 3.755703 1.094156 1.771650 17 C 2.079731 2.899415 2.998171 2.644375 3.706658 18 H 2.527122 2.889618 3.755921 2.713477 3.769538 19 H 2.733438 3.394901 3.384785 3.706604 4.747902 16 17 18 19 16 H 0.000000 17 C 2.713521 0.000000 18 H 2.331714 1.094130 0.000000 19 H 3.769565 1.088053 1.771664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1628897 0.7185748 0.6682167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5748287145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= 0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345261549135E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 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 -0.001477259 -0.000507947 0.008400868 2 6 -0.001478387 0.000496625 0.008402252 3 6 0.002607333 0.000214288 -0.004714360 4 6 -0.001922468 0.003244141 -0.001371724 5 6 -0.001918977 -0.003243640 -0.001373062 6 6 0.002613073 -0.000212749 -0.004713304 7 1 0.000042082 0.000034930 -0.000114943 8 1 0.000166442 -0.000134332 0.000031782 9 1 0.000166785 0.000134579 0.000032105 10 1 0.000042970 -0.000035051 -0.000114409 11 16 -0.046501728 0.000040860 -0.053782934 12 8 -0.010312592 0.000003797 0.002211702 13 8 0.000049213 0.000013868 -0.017276106 14 6 0.028285619 0.021692325 0.029275257 15 1 0.002297285 0.001787582 0.003002867 16 1 -0.001633595 -0.001566714 -0.000083905 17 6 0.028308829 -0.021736219 0.029268165 18 1 -0.001635642 0.001566253 -0.000084537 19 1 0.002301017 -0.001792598 0.003004285 ------------------------------------------------------------------- Cartesian Forces: Max 0.053782934 RMS 0.013248427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284341 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44266 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725475 0.709192 -0.632806 2 6 0 -0.725261 -0.708553 -0.633323 3 6 0 -1.828647 -1.408239 -0.101413 4 6 0 -2.905190 -0.705181 0.423091 5 6 0 -2.905451 0.704359 0.423528 6 6 0 -1.829143 1.408142 -0.100487 7 1 0 -1.819536 -2.496466 -0.087114 8 1 0 -3.753726 -1.238856 0.849091 9 1 0 -3.754201 1.237454 0.849828 10 1 0 -1.820424 2.496362 -0.085496 11 16 0 1.682052 -0.000060 0.256570 12 8 0 3.053784 0.000201 -0.187115 13 8 0 1.384755 -0.000841 1.671219 14 6 0 0.586541 -1.312152 -0.876018 15 1 0 0.683305 -2.364158 -0.612096 16 1 0 1.013890 -1.172883 -1.875200 17 6 0 0.586143 1.313321 -0.874987 18 1 0 1.013688 1.174944 -1.874181 19 1 0 0.682719 2.365077 -0.610079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417745 0.000000 3 C 2.445993 1.410656 0.000000 4 C 2.804734 2.422419 1.388647 0.000000 5 C 2.422428 2.804724 2.428608 1.409540 0.000000 6 C 1.410666 2.445990 2.816381 2.428610 1.388647 7 H 3.430888 2.166198 1.088359 2.155842 3.418369 8 H 3.893741 3.413264 2.153619 1.089173 2.162582 9 H 3.413276 3.893733 3.407683 2.162580 1.089174 10 H 2.166204 3.430886 3.904642 3.418370 2.155844 11 S 2.662746 2.662523 3.799491 4.644106 4.644272 12 O 3.870931 3.870739 5.082242 6.031525 6.031683 13 O 3.204021 3.203738 3.930515 4.523002 4.523263 14 C 2.422059 1.464261 2.538185 3.774691 4.236643 15 H 3.380913 2.173831 2.735779 4.086700 4.833992 16 H 2.848006 2.186895 3.358829 4.567284 4.916240 17 C 1.464228 2.422015 3.719747 4.236598 3.774679 18 H 2.186921 2.848023 4.230178 4.916293 4.567337 19 H 2.173817 3.380851 4.561098 4.833944 4.086721 6 7 8 9 10 6 C 0.000000 7 H 3.904643 0.000000 8 H 3.407685 2.489810 0.000000 9 H 2.153621 4.308474 2.476310 0.000000 10 H 1.088358 4.992828 4.308476 2.489815 0.000000 11 S 3.799871 4.314080 5.606549 5.606804 4.314682 12 O 5.082596 5.476550 6.996513 6.996765 5.477140 13 O 3.931071 4.425761 5.349072 5.349480 4.426652 14 C 3.719809 2.795385 4.671113 5.321756 4.574188 15 H 4.561183 2.560728 4.805062 5.899178 5.492780 16 H 4.230146 3.602420 5.491473 5.997516 4.969883 17 C 2.538198 4.574113 5.321703 4.671117 2.795434 18 H 3.358878 4.969911 5.997573 5.491530 3.602462 19 H 2.735847 5.492665 5.899115 4.805115 2.560888 11 12 13 14 15 11 S 0.000000 12 O 1.441702 0.000000 13 O 1.445551 2.497812 0.000000 14 C 2.050484 2.878219 2.974071 0.000000 15 H 2.709435 3.374904 3.360182 1.088914 0.000000 16 H 2.523172 2.896019 3.753440 1.095622 1.767443 17 C 2.050953 2.878663 2.974553 2.625473 3.688144 18 H 2.523379 2.896239 3.753667 2.713748 3.771903 19 H 2.709912 3.375424 3.360765 3.688088 4.729236 16 17 18 19 16 H 0.000000 17 C 2.713780 0.000000 18 H 2.347827 1.095596 0.000000 19 H 3.771918 1.088896 1.767459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802713 0.7206050 0.6695605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9152752327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.404701211781E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330667 -0.000074258 0.008742384 2 6 -0.000332568 0.000062483 0.008742889 3 6 0.002324947 -0.000038492 -0.004494547 4 6 -0.001767148 0.002810443 -0.001688240 5 6 -0.001763603 -0.002809570 -0.001689384 6 6 0.002331020 0.000039598 -0.004493545 7 1 0.000019071 0.000010717 -0.000134303 8 1 0.000152535 -0.000129332 0.000004234 9 1 0.000152913 0.000129619 0.000004546 10 1 0.000019992 -0.000010852 -0.000133781 11 16 -0.045245422 0.000043232 -0.053175708 12 8 -0.010648312 0.000004679 0.001616691 13 8 -0.000577078 0.000014982 -0.018036947 14 6 0.026860620 0.020901327 0.029052047 15 1 0.002301009 0.001747614 0.003070061 16 1 -0.001343415 -0.001509550 0.000246621 17 6 0.026886536 -0.020948570 0.029048961 18 1 -0.001345180 0.001508761 0.000246524 19 1 0.002304749 -0.001752832 0.003071498 ------------------------------------------------------------------- Cartesian Forces: Max 0.053175708 RMS 0.012978040 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= -0.0000948816 Current lowest Hessian eigenvalue = 0.0004006089 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994407 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68694 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725404 0.709218 -0.628747 2 6 0 -0.725192 -0.708584 -0.629264 3 6 0 -1.827641 -1.408308 -0.103404 4 6 0 -2.905956 -0.703993 0.422249 5 6 0 -2.906215 0.703172 0.422684 6 6 0 -1.828133 1.408212 -0.102478 7 1 0 -1.819491 -2.496467 -0.087907 8 1 0 -3.752946 -1.239532 0.849019 9 1 0 -3.753419 1.238131 0.849758 10 1 0 -1.820374 2.496363 -0.086286 11 16 0 1.674467 -0.000053 0.247582 12 8 0 3.050114 0.000203 -0.186680 13 8 0 1.384443 -0.000836 1.664959 14 6 0 0.598405 -1.302901 -0.862867 15 1 0 0.695678 -2.354874 -0.595315 16 1 0 1.007535 -1.180890 -1.873502 17 6 0 0.598019 1.304047 -0.861836 18 1 0 1.007325 1.182946 -1.872483 19 1 0 0.695112 2.355765 -0.593290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417801 0.000000 3 C 2.444345 1.407670 0.000000 4 C 2.802956 2.421039 1.391091 0.000000 5 C 2.421049 2.802946 2.428670 1.407165 0.000000 6 C 1.407680 2.444342 2.816520 2.428672 1.391092 7 H 3.430153 2.164968 1.088300 2.157227 3.417508 8 H 3.891969 3.410941 2.154622 1.089186 2.161669 9 H 3.410953 3.891961 3.408926 2.161667 1.089187 10 H 2.164974 3.430151 3.904715 3.417510 2.157228 11 S 2.651490 2.651271 3.790928 4.637491 4.637654 12 O 3.866868 3.866678 5.077729 6.028388 6.028544 13 O 3.196361 3.196080 3.927539 4.521757 4.522015 14 C 2.419897 1.469589 2.544325 3.780312 4.237845 15 H 3.377758 2.174925 2.739544 4.090551 4.833384 16 H 2.850439 2.184845 3.350102 4.562161 4.913207 17 C 1.469559 2.419847 3.716976 4.237799 3.780304 18 H 2.184868 2.850455 4.228624 4.913257 4.562211 19 H 2.174911 3.377690 4.557687 4.833335 4.090577 6 7 8 9 10 6 C 0.000000 7 H 3.904716 0.000000 8 H 3.408929 2.489169 0.000000 9 H 2.154624 4.308888 2.477663 0.000000 10 H 1.088300 4.992831 4.308891 2.489174 0.000000 11 S 3.791301 4.307248 5.599540 5.599791 4.307839 12 O 5.078079 5.473224 6.992227 6.992477 5.473806 13 O 3.928091 4.423337 5.347232 5.347636 4.424219 14 C 3.717043 2.805599 4.676411 5.322433 4.570337 15 H 4.557777 2.569745 4.808361 5.898507 5.488546 16 H 4.228592 3.593212 5.484317 5.994538 4.971258 17 C 2.544345 4.570255 5.322379 4.676421 2.805659 18 H 3.350147 4.971286 5.994593 5.484370 3.593250 19 H 2.739620 5.488424 5.898443 4.808421 2.569921 11 12 13 14 15 11 S 0.000000 12 O 1.442563 0.000000 13 O 1.446746 2.490589 0.000000 14 C 2.021984 2.857654 2.950107 0.000000 15 H 2.685831 3.355107 3.335376 1.089814 0.000000 16 H 2.517573 2.900427 3.749039 1.097113 1.763308 17 C 2.022430 2.858079 2.950572 2.606948 3.669915 18 H 2.517784 2.900655 3.749274 2.714033 3.774182 19 H 2.686276 3.355598 3.335931 3.669858 4.710639 16 17 18 19 16 H 0.000000 17 C 2.714053 0.000000 18 H 2.363836 1.097088 0.000000 19 H 3.774185 1.089796 1.763325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1979763 0.7227180 0.6709023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2680170270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.462296351256E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.29D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000712629 0.000218761 0.009006802 2 6 0.000709793 -0.000231057 0.009006352 3 6 0.002056142 -0.000268106 -0.004204390 4 6 -0.001577224 0.002364029 -0.002008583 5 6 -0.001573588 -0.002362749 -0.002009574 6 6 0.002062651 0.000268738 -0.004203415 7 1 -0.000001244 -0.000011513 -0.000157317 8 1 0.000134247 -0.000120004 -0.000031229 9 1 0.000134658 0.000120345 -0.000030943 10 1 -0.000000288 0.000011361 -0.000156815 11 16 -0.043056869 0.000045002 -0.051511861 12 8 -0.010739305 0.000005609 0.000904551 13 8 -0.001254447 0.000015907 -0.018447845 14 6 0.024978733 0.019529975 0.028294004 15 1 0.002249627 0.001664471 0.003095458 16 1 -0.001047179 -0.001450810 0.000531016 17 6 0.025006903 -0.019579805 0.028295394 18 1 -0.001048548 0.001449664 0.000531492 19 1 0.002253309 -0.001669817 0.003096905 ------------------------------------------------------------------- Cartesian Forces: Max 0.051511861 RMS 0.012463384 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 = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786320 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93121 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724857 0.709359 -0.624372 2 6 0 -0.724647 -0.708732 -0.624889 3 6 0 -1.826706 -1.408483 -0.105344 4 6 0 -2.906664 -0.702958 0.421209 5 6 0 -2.906921 0.702137 0.421644 6 6 0 -1.827196 1.408388 -0.104418 7 1 0 -1.819550 -2.496587 -0.088880 8 1 0 -3.752240 -1.240179 0.848718 9 1 0 -3.752711 1.238780 0.849458 10 1 0 -1.820427 2.496482 -0.087257 11 16 0 1.666964 -0.000044 0.238520 12 8 0 3.046268 0.000205 -0.186499 13 8 0 1.383864 -0.000830 1.658295 14 6 0 0.609882 -1.293959 -0.849526 15 1 0 0.708239 -2.345704 -0.577643 16 1 0 1.002490 -1.189005 -1.870201 17 6 0 0.609510 1.295080 -0.848494 18 1 0 1.002274 1.191053 -1.869178 19 1 0 0.707694 2.346563 -0.575610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418091 0.000000 3 C 2.443096 1.405032 0.000000 4 C 2.801457 2.419825 1.393317 0.000000 5 C 2.419835 2.801447 2.428848 1.405095 0.000000 6 C 1.405042 2.443092 2.816871 2.428850 1.393319 7 H 3.429752 2.163919 1.088252 2.158498 3.416848 8 H 3.890468 3.408852 2.155514 1.089206 2.160914 9 H 3.408865 3.890459 3.410153 2.160912 1.089207 10 H 2.163926 3.429749 3.905012 3.416850 2.158500 11 S 2.639819 2.639605 3.782549 4.630933 4.631092 12 O 3.862126 3.861939 5.073151 6.025043 6.025197 13 O 3.187734 3.187455 3.924242 4.520177 4.520432 14 C 2.417748 1.474422 2.550271 3.785518 4.238888 15 H 3.374813 2.176022 2.743610 4.094367 4.832938 16 H 2.852999 2.182766 3.341743 4.557224 4.910445 17 C 1.474394 2.417692 3.714388 4.238842 3.785514 18 H 2.182786 2.853015 4.227508 4.910493 4.557270 19 H 2.176009 3.374738 4.554636 4.832888 4.094398 6 7 8 9 10 6 C 0.000000 7 H 3.905013 0.000000 8 H 3.410157 2.488563 0.000000 9 H 2.155517 4.309357 2.478959 0.000000 10 H 1.088251 4.993070 4.309360 2.488568 0.000000 11 S 3.782914 4.300662 5.592678 5.592925 4.301241 12 O 5.073496 5.469889 6.987842 6.988089 5.470463 13 O 3.924788 4.420779 5.345182 5.345583 4.421652 14 C 3.714459 2.815499 4.681350 5.322925 4.566716 15 H 4.554731 2.579025 4.811711 5.897900 5.484651 16 H 4.227477 3.584242 5.477463 5.991880 4.972984 17 C 2.550299 4.566628 5.322869 4.681366 2.815572 18 H 3.341783 4.973011 5.991932 5.477512 3.584276 19 H 2.743695 5.484521 5.897834 4.811778 2.579217 11 12 13 14 15 11 S 0.000000 12 O 1.443302 0.000000 13 O 1.447725 2.483315 0.000000 14 C 1.993861 2.837330 2.925816 0.000000 15 H 2.662216 3.335066 3.309732 1.090762 0.000000 16 H 2.510350 2.902774 3.742658 1.098606 1.759330 17 C 1.994281 2.837733 2.926260 2.589039 3.652180 18 H 2.510561 2.903005 3.742895 2.714580 3.776661 19 H 2.662626 3.335526 3.310256 3.652122 4.692268 16 17 18 19 16 H 0.000000 17 C 2.714589 0.000000 18 H 2.380058 1.098581 0.000000 19 H 3.776653 1.090744 1.759346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159623 0.7249173 0.6722372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6320887485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.517072280248E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-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=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001617195 0.000396652 0.009194010 2 6 0.001613305 -0.000409556 0.009192558 3 6 0.001814779 -0.000463802 -0.003860834 4 6 -0.001366149 0.001930986 -0.002324729 5 6 -0.001362407 -0.001929244 -0.002325614 6 6 0.001821831 0.000463887 -0.003859842 7 1 -0.000018120 -0.000030651 -0.000183024 8 1 0.000112097 -0.000107150 -0.000074202 9 1 0.000112553 0.000107545 -0.000073967 10 1 -0.000017121 0.000030500 -0.000182550 11 16 -0.040015394 0.000046044 -0.048867306 12 8 -0.010580529 0.000006564 0.000089997 13 8 -0.001962294 0.000016612 -0.018489578 14 6 0.022719928 0.017624592 0.027039015 15 1 0.002144811 0.001541562 0.003080756 16 1 -0.000765878 -0.001400972 0.000758464 17 6 0.022749800 -0.017676078 0.027045122 18 1 -0.000766777 0.001399457 0.000759506 19 1 0.002148372 -0.001546950 0.003082218 ------------------------------------------------------------------- Cartesian Forces: Max 0.048867306 RMS 0.011727196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652307 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17548 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723842 0.709582 -0.619606 2 6 0 -0.723633 -0.708961 -0.620123 3 6 0 -1.825822 -1.408763 -0.107236 4 6 0 -2.907312 -0.702064 0.419934 5 6 0 -2.907567 0.701245 0.420369 6 6 0 -1.826307 1.408667 -0.106309 7 1 0 -1.819705 -2.496822 -0.090087 8 1 0 -3.751631 -1.240785 0.848109 9 1 0 -3.752098 1.239389 0.848851 10 1 0 -1.820576 2.496716 -0.088460 11 16 0 1.659583 -0.000035 0.229403 12 8 0 3.042253 0.000208 -0.186637 13 8 0 1.382967 -0.000824 1.651208 14 6 0 0.620942 -1.285475 -0.835990 15 1 0 0.720905 -2.336740 -0.558907 16 1 0 0.998698 -1.197454 -1.865415 17 6 0 0.620586 1.286570 -0.834953 18 1 0 0.998478 1.199493 -1.864385 19 1 0 0.720381 2.337567 -0.556865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418542 0.000000 3 C 2.442184 1.402710 0.000000 4 C 2.800166 2.418723 1.395332 0.000000 5 C 2.418733 2.800155 2.429129 1.403309 0.000000 6 C 1.402720 2.442180 2.817429 2.429133 1.395334 7 H 3.429625 2.163044 1.088212 2.159668 3.416378 8 H 3.889167 3.406950 2.156302 1.089233 2.160297 9 H 3.406963 3.889158 3.411356 2.160295 1.089233 10 H 2.163051 3.429623 3.905527 3.416380 2.159670 11 S 2.627753 2.627544 3.774372 4.624465 4.624621 12 O 3.856701 3.856518 5.068496 6.021498 6.021650 13 O 3.178036 3.177762 3.920554 4.518215 4.518467 14 C 2.415681 1.478800 2.555960 3.790288 4.239795 15 H 3.372099 2.177178 2.747902 4.098079 4.832612 16 H 2.855866 2.180781 3.333731 4.552488 4.908032 17 C 1.478775 2.415620 3.712048 4.239749 3.790290 18 H 2.180797 2.855880 4.226966 4.908078 4.552531 19 H 2.177166 3.372019 4.551955 4.832561 4.098114 6 7 8 9 10 6 C 0.000000 7 H 3.905528 0.000000 8 H 3.411360 2.488007 0.000000 9 H 2.156306 4.309875 2.480174 0.000000 10 H 1.088211 4.993538 4.309878 2.488012 0.000000 11 S 3.774728 4.294352 5.586008 5.586249 4.294917 12 O 5.068835 5.466545 6.983382 6.983625 5.467111 13 O 3.921093 4.418056 5.342899 5.343295 4.418918 14 C 3.712124 2.824976 4.685891 5.323261 4.563417 15 H 4.552056 2.588458 4.815017 5.897308 5.481126 16 H 4.226935 3.575408 5.470897 5.989617 4.975216 17 C 2.555996 4.563321 5.323203 4.685914 2.825062 18 H 3.333767 4.975242 5.989667 5.470943 3.575439 19 H 2.747995 5.480988 5.897240 4.815091 2.588666 11 12 13 14 15 11 S 0.000000 12 O 1.443907 0.000000 13 O 1.448464 2.476066 0.000000 14 C 1.966263 2.817337 2.901235 0.000000 15 H 2.638700 3.314901 3.283206 1.091754 0.000000 16 H 2.501768 2.903241 3.734464 1.100075 1.755593 17 C 1.966652 2.817715 2.901655 2.572046 3.635195 18 H 2.501974 2.903470 3.734700 2.715731 3.779717 19 H 2.639072 3.315329 3.283699 3.635139 4.674308 16 17 18 19 16 H 0.000000 17 C 2.715732 0.000000 18 H 2.396947 1.100052 0.000000 19 H 3.779701 1.091735 1.755608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341690 0.7272076 0.6735579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0061811051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= 0.000194 0.000000 0.000465 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568156718452E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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=2.29D-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=6.11D-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=7.96D-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 0.002362146 0.000487344 0.009297167 2 6 0.002357185 -0.000500916 0.009294655 3 6 0.001607247 -0.000618752 -0.003475619 4 6 -0.001147201 0.001529412 -0.002628617 5 6 -0.001143283 -0.001527202 -0.002629464 6 6 0.001614967 0.000618288 -0.003474575 7 1 -0.000031327 -0.000046129 -0.000210070 8 1 0.000086374 -0.000091552 -0.000124323 9 1 0.000086864 0.000092024 -0.000124148 10 1 -0.000030274 0.000045964 -0.000209625 11 16 -0.036195270 0.000046068 -0.045320751 12 8 -0.010167905 0.000007541 -0.000810711 13 8 -0.002678072 0.000017088 -0.018143322 14 6 0.020149765 0.015238888 0.025322372 15 1 0.001988646 0.001382851 0.003026653 16 1 -0.000516035 -0.001367104 0.000923764 17 6 0.020180580 -0.015290876 0.025333152 18 1 -0.000516430 0.001365252 0.000925347 19 1 0.001992021 -0.001388187 0.003028113 ------------------------------------------------------------------- Cartesian Forces: Max 0.045320751 RMS 0.010792025 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 = 0.001592554 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41974 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722353 0.709859 -0.614353 2 6 0 -0.722148 -0.709246 -0.614873 3 6 0 -1.824961 -1.409144 -0.109080 4 6 0 -2.907899 -0.701300 0.418370 5 6 0 -2.908152 0.700483 0.418805 6 6 0 -1.825442 1.409048 -0.108152 7 1 0 -1.819951 -2.497170 -0.091590 8 1 0 -3.751148 -1.241337 0.847081 9 1 0 -3.751612 1.239944 0.847824 10 1 0 -1.820815 2.497063 -0.089961 11 16 0 1.652381 -0.000026 0.220253 12 8 0 3.038084 0.000211 -0.187185 13 8 0 1.381684 -0.000816 1.643675 14 6 0 0.631534 -1.277645 -0.822251 15 1 0 0.733563 -2.328103 -0.538878 16 1 0 0.996065 -1.206556 -1.859243 17 6 0 0.631195 1.278711 -0.821207 18 1 0 0.995845 1.208581 -1.858201 19 1 0 0.733061 2.328894 -0.536826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419106 0.000000 3 C 2.441561 1.400671 0.000000 4 C 2.799018 2.417677 1.397140 0.000000 5 C 2.417689 2.799006 2.429504 1.401783 0.000000 6 C 1.400682 2.441555 2.818192 2.429508 1.397143 7 H 3.429729 2.162329 1.088178 2.160749 3.416089 8 H 3.888001 3.405182 2.156988 1.089266 2.159797 9 H 3.405196 3.887991 3.412523 2.159795 1.089266 10 H 2.162337 3.429726 3.906256 3.416091 2.160751 11 S 2.615313 2.615113 3.766428 4.618137 4.618289 12 O 3.850580 3.850402 5.063753 6.017768 6.017917 13 O 3.167132 3.166863 3.916390 4.515813 4.516062 14 C 2.413795 1.482747 2.561303 3.794588 4.240588 15 H 3.369660 2.178433 2.752319 4.101593 4.832347 16 H 2.859259 2.178998 3.326004 4.547938 4.906038 17 C 1.482725 2.413728 3.710039 4.240541 3.794596 18 H 2.179010 2.859270 4.227157 4.906082 4.547978 19 H 2.178421 3.369573 4.549657 4.832295 4.101632 6 7 8 9 10 6 C 0.000000 7 H 3.906257 0.000000 8 H 3.412528 2.487517 0.000000 9 H 2.156992 4.310433 2.481281 0.000000 10 H 1.088177 4.994233 4.310437 2.487522 0.000000 11 S 3.766774 4.288364 5.579595 5.579830 4.288913 12 O 5.064085 5.463201 6.978884 6.979123 5.463755 13 O 3.916921 4.415132 5.340357 5.340748 4.415981 14 C 3.710120 2.833882 4.689977 5.323474 4.560557 15 H 4.549762 2.597901 4.818151 5.896669 5.478011 16 H 4.227128 3.566543 5.464561 5.987822 4.978149 17 C 2.561348 4.560454 5.323416 4.690007 2.833983 18 H 3.326036 4.978174 5.987870 5.464604 3.566571 19 H 2.752421 5.477865 5.896599 4.818232 2.598125 11 12 13 14 15 11 S 0.000000 12 O 1.444362 0.000000 13 O 1.448934 2.468950 0.000000 14 C 1.939395 2.797804 2.876423 0.000000 15 H 2.615425 3.294777 3.255743 1.092782 0.000000 16 H 2.492141 2.902052 3.724640 1.101494 1.752181 17 C 1.939749 2.798153 2.876815 2.556356 3.619295 18 H 2.492336 2.902274 3.724869 2.717947 3.783853 19 H 2.615757 3.295170 3.256201 3.619240 4.656998 16 17 18 19 16 H 0.000000 17 C 2.717940 0.000000 18 H 2.415138 1.101473 0.000000 19 H 3.783830 1.092765 1.752195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525054 0.7295946 0.6748535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3883485052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= 0.000214 -0.000001 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) = -0.614787836006E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 0.002934877 0.000516534 0.009303253 2 6 0.002928900 -0.000530803 0.009299663 3 6 0.001434146 -0.000728921 -0.003056688 4 6 -0.000934283 0.001171261 -0.002911700 5 6 -0.000930130 -0.001168563 -0.002912576 6 6 0.001442633 0.000727883 -0.003055534 7 1 -0.000040967 -0.000057524 -0.000236654 8 1 0.000057063 -0.000074040 -0.000181076 9 1 0.000057591 0.000074599 -0.000180976 10 1 -0.000039846 0.000057346 -0.000236237 11 16 -0.031681326 0.000044816 -0.040968090 12 8 -0.009498990 0.000008513 -0.001777993 13 8 -0.003374821 0.000017299 -0.017391924 14 6 0.017332064 0.012444220 0.023185486 15 1 0.001783756 0.001193375 0.002932653 16 1 -0.000310255 -0.001352782 0.001025846 17 6 0.017362872 -0.012495315 0.023200548 18 1 -0.000310162 0.001350654 0.001027900 19 1 0.001786879 -0.001198550 0.002934098 ------------------------------------------------------------------- Cartesian Forces: Max 0.040968090 RMS 0.009685169 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 = 0.001616152 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66398 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720374 0.710177 -0.608492 2 6 0 -0.720173 -0.709573 -0.609014 3 6 0 -1.824097 -1.409627 -0.110874 4 6 0 -2.908429 -0.700655 0.416445 5 6 0 -2.908679 0.699839 0.416879 6 6 0 -1.824572 1.409530 -0.109945 7 1 0 -1.820288 -2.497631 -0.093468 8 1 0 -3.750841 -1.241819 0.845475 9 1 0 -3.751301 1.240432 0.846219 10 1 0 -1.821143 2.497523 -0.091836 11 16 0 1.645444 -0.000015 0.211104 12 8 0 3.033786 0.000215 -0.188272 13 8 0 1.379923 -0.000808 1.635679 14 6 0 0.641575 -1.270730 -0.808309 15 1 0 0.746047 -2.319955 -0.517267 16 1 0 0.994454 -1.216742 -1.851761 17 6 0 0.641255 1.271764 -0.807254 18 1 0 0.994236 1.218751 -1.850703 19 1 0 0.745567 2.320707 -0.515204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419750 0.000000 3 C 2.441188 1.398881 0.000000 4 C 2.797951 2.416633 1.398744 0.000000 5 C 2.416645 2.797938 2.429957 1.400494 0.000000 6 C 1.398892 2.441181 2.819158 2.429962 1.398747 7 H 3.430028 2.161757 1.088150 2.161756 3.415972 8 H 3.886906 3.403495 2.157570 1.089304 2.159391 9 H 3.403509 3.886896 3.413642 2.159388 1.089304 10 H 2.161766 3.430025 3.907198 3.415975 2.161757 11 S 2.602538 2.602347 3.758775 4.612031 4.612177 12 O 3.843741 3.843570 5.058920 6.013886 6.014031 13 O 3.154845 3.154583 3.911644 4.512902 4.513146 14 C 2.412224 1.486261 2.566173 3.798360 4.241289 15 H 3.367552 2.179804 2.756717 4.104771 4.832060 16 H 2.863454 2.177518 3.318452 4.543524 4.904535 17 C 1.486244 2.412153 3.708472 4.241243 3.798373 18 H 2.177527 2.863463 4.228283 4.904577 4.543561 19 H 2.179793 3.367461 4.547753 4.832007 4.104816 6 7 8 9 10 6 C 0.000000 7 H 3.907198 0.000000 8 H 3.413648 2.487110 0.000000 9 H 2.157575 4.311025 2.482251 0.000000 10 H 1.088148 4.995154 4.311028 2.487114 0.000000 11 S 3.759110 4.282774 5.573545 5.573772 4.283304 12 O 5.059243 5.459877 6.974413 6.974647 5.460419 13 O 3.912166 4.411964 5.337534 5.337919 4.412798 14 C 3.708556 2.842015 4.693522 5.323603 4.558294 15 H 4.547862 2.607153 4.820938 5.895895 5.475358 16 H 4.228255 3.557393 5.458346 5.986567 4.982036 17 C 2.566228 4.558182 5.323545 4.693560 2.842131 18 H 3.318480 4.982059 5.986613 5.458386 3.557419 19 H 2.756827 5.475204 5.895823 4.821026 2.607394 11 12 13 14 15 11 S 0.000000 12 O 1.444643 0.000000 13 O 1.449109 2.462125 0.000000 14 C 1.913550 2.778925 2.851479 0.000000 15 H 2.592597 3.274931 3.227292 1.093842 0.000000 16 H 2.481859 2.899493 3.713397 1.102829 1.749188 17 C 1.913863 2.779240 2.851840 2.542495 3.604930 18 H 2.482038 2.899702 3.713615 2.721851 3.789734 19 H 2.592886 3.275288 3.227714 3.604879 4.640662 16 17 18 19 16 H 0.000000 17 C 2.721839 0.000000 18 H 2.435493 1.102811 0.000000 19 H 3.789707 1.093826 1.749200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708264 0.7320826 0.6761062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7754315205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= 0.000226 -0.000001 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) = -0.656350571866E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=8.50D-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 0.003326373 0.000505278 0.009193382 2 6 0.003319504 -0.000520223 0.009188781 3 6 0.001291122 -0.000791871 -0.002609725 4 6 -0.000742858 0.000863853 -0.003164368 5 6 -0.000738454 -0.000860642 -0.003165322 6 6 0.001300437 0.000790218 -0.002608376 7 1 -0.000047309 -0.000064483 -0.000260328 8 1 0.000023926 -0.000055516 -0.000243574 9 1 0.000024504 0.000056166 -0.000243565 10 1 -0.000046106 0.000064305 -0.000259937 11 16 -0.026591172 0.000042043 -0.035942946 12 8 -0.008575917 0.000009432 -0.002785854 13 8 -0.004017461 0.000017197 -0.016224429 14 6 0.014343677 0.009345403 0.020687751 15 1 0.001534092 0.000980412 0.002797197 16 1 -0.000157549 -0.001357466 0.001067005 17 6 0.014373329 -0.009393960 0.020706264 18 1 -0.000157033 0.001355156 0.001069423 19 1 0.001536893 -0.000985303 0.002798621 ------------------------------------------------------------------- Cartesian Forces: Max 0.035942946 RMS 0.008445187 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738605 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90818 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717873 0.710524 -0.601872 2 6 0 -0.717677 -0.709932 -0.602398 3 6 0 -1.823198 -1.410213 -0.112604 4 6 0 -2.908914 -0.700116 0.414058 5 6 0 -2.909161 0.699303 0.414491 6 6 0 -1.823667 1.410115 -0.111675 7 1 0 -1.820718 -2.498205 -0.095813 8 1 0 -3.750794 -1.242213 0.843062 9 1 0 -3.751248 1.240832 0.843805 10 1 0 -1.821562 2.498095 -0.094177 11 16 0 1.638910 -0.000004 0.202015 12 8 0 3.029408 0.000221 -0.190079 13 8 0 1.377568 -0.000799 1.627222 14 6 0 0.650925 -1.265090 -0.794180 15 1 0 0.758082 -2.312523 -0.493736 16 1 0 0.993665 -1.228585 -1.843031 17 6 0 0.650626 1.266090 -0.793111 18 1 0 0.993453 1.230574 -1.841952 19 1 0 0.757625 2.313234 -0.491661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420456 0.000000 3 C 2.441036 1.397308 0.000000 4 C 2.796906 2.415533 1.400139 0.000000 5 C 2.415546 2.796892 2.430473 1.399419 0.000000 6 C 1.397319 2.441028 2.820328 2.430480 1.400143 7 H 3.430497 2.161307 1.088124 2.162698 3.416017 8 H 3.885824 3.401834 2.158042 1.089346 2.159052 9 H 3.401849 3.885812 3.414694 2.159048 1.089347 10 H 2.161317 3.430493 3.908352 3.416020 2.162699 11 S 2.589501 2.589321 3.751516 4.606281 4.606422 12 O 3.836173 3.836010 5.054020 6.009919 6.010060 13 O 3.140974 3.140721 3.906194 4.509406 4.509646 14 C 2.411149 1.489313 2.570387 3.801511 4.241925 15 H 3.365851 2.181278 2.760875 4.107409 4.831629 16 H 2.868795 2.176434 3.310905 4.539148 4.903592 17 C 1.489300 2.411076 3.707492 4.241881 3.801530 18 H 2.176439 2.868802 4.230594 4.903633 4.539183 19 H 2.181266 3.365756 4.546251 4.831575 4.107457 6 7 8 9 10 6 C 0.000000 7 H 3.908353 0.000000 8 H 3.414701 2.486803 0.000000 9 H 2.158048 4.311638 2.483045 0.000000 10 H 1.088123 4.996300 4.311642 2.486807 0.000000 11 S 3.751836 4.277702 5.568028 5.568247 4.278212 12 O 5.054333 5.456624 6.970091 6.970318 5.457150 13 O 3.906705 4.408506 5.334427 5.334806 4.409322 14 C 3.707578 2.849089 4.696404 5.323699 4.556836 15 H 4.546364 2.615919 4.823127 5.894863 5.473231 16 H 4.230567 3.547600 5.452080 5.985927 4.987198 17 C 2.570452 4.556718 5.323640 4.696449 2.849221 18 H 3.310930 4.987219 5.985972 5.452118 3.547624 19 H 2.760993 5.473070 5.894789 4.823221 2.616176 11 12 13 14 15 11 S 0.000000 12 O 1.444722 0.000000 13 O 1.448970 2.455842 0.000000 14 C 1.889169 2.761002 2.826593 0.000000 15 H 2.570538 3.255750 3.197857 1.094927 0.000000 16 H 2.471430 2.895939 3.701013 1.104035 1.746716 17 C 1.889438 2.761281 2.826918 2.531180 3.592720 18 H 2.471586 2.896129 3.701215 2.728276 3.798239 19 H 2.570783 3.256068 3.198241 3.592674 4.625757 16 17 18 19 16 H 0.000000 17 C 2.728262 0.000000 18 H 2.459160 1.104019 0.000000 19 H 3.798211 1.094912 1.746727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2888916 0.7346697 0.6772870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1619964408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= 0.000225 -0.000001 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) = -0.692446436531E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 0.003528710 0.000469271 0.008943750 2 6 0.003521209 -0.000484770 0.008938271 3 6 0.001169333 -0.000806071 -0.002140425 4 6 -0.000591457 0.000610942 -0.003375153 5 6 -0.000586758 -0.000607233 -0.003376214 6 6 0.001179476 0.000803827 -0.002138798 7 1 -0.000050641 -0.000066717 -0.000277757 8 1 -0.000013263 -0.000036993 -0.000310198 9 1 -0.000012645 0.000037751 -0.000310282 10 1 -0.000049340 0.000066529 -0.000277379 11 16 -0.021107293 0.000037488 -0.030445538 12 8 -0.007413396 0.000010246 -0.003796454 13 8 -0.004557253 0.000016748 -0.014648215 14 6 0.011292335 0.006104371 0.017923554 15 1 0.001247030 0.000754962 0.002618290 16 1 -0.000062884 -0.001375378 0.001053004 17 6 0.011319457 -0.006148564 0.017944223 18 1 -0.000062057 0.001373031 0.001055654 19 1 0.001249437 -0.000759441 0.002619668 ------------------------------------------------------------------- Cartesian Forces: Max 0.030445538 RMS 0.007130492 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 = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001979322 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 = 4.15232 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714823 0.710897 -0.594335 2 6 0 -0.714634 -0.710318 -0.594866 3 6 0 -1.822239 -1.410898 -0.114236 4 6 0 -2.909383 -0.699673 0.411078 5 6 0 -2.909625 0.698863 0.411510 6 6 0 -1.822698 1.410797 -0.113305 7 1 0 -1.821248 -2.498886 -0.098710 8 1 0 -3.751142 -1.242495 0.839515 9 1 0 -3.751590 1.241122 0.840256 10 1 0 -1.822078 2.498774 -0.097071 11 16 0 1.632991 0.000007 0.193093 12 8 0 3.025056 0.000228 -0.192856 13 8 0 1.374487 -0.000788 1.618369 14 6 0 0.659367 -1.261192 -0.779931 15 1 0 0.769224 -2.306122 -0.467972 16 1 0 0.993404 -1.242790 -1.833126 17 6 0 0.659090 1.262156 -0.778843 18 1 0 0.993202 1.244756 -1.832019 19 1 0 0.768789 2.306790 -0.465883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421215 0.000000 3 C 2.441081 1.395925 0.000000 4 C 2.795828 2.414324 1.401313 0.000000 5 C 2.414338 2.795813 2.431030 1.398536 0.000000 6 C 1.395936 2.441073 2.821695 2.431038 1.401318 7 H 3.431112 2.160959 1.088100 2.163582 3.416210 8 H 3.884700 3.400153 2.158394 1.089390 2.158752 9 H 3.400168 3.884687 3.415649 2.158748 1.089391 10 H 2.160970 3.431108 3.909710 3.416213 2.163583 11 S 2.576362 2.576196 3.744826 4.601112 4.601247 12 O 3.827915 3.827763 5.049131 6.006010 6.006146 13 O 3.125344 3.125103 3.899921 4.505279 4.505512 14 C 2.410804 1.491841 2.573699 3.803916 4.242529 15 H 3.364635 2.182780 2.764459 4.109204 4.830875 16 H 2.875680 2.175824 3.303133 4.534664 4.903269 17 C 1.491834 2.410730 3.707278 4.242486 3.803941 18 H 2.175825 2.875685 4.234381 4.903311 4.534698 19 H 2.182769 3.364539 4.545139 4.830821 4.109256 6 7 8 9 10 6 C 0.000000 7 H 3.909711 0.000000 8 H 3.415658 2.486619 0.000000 9 H 2.158400 4.312254 2.483617 0.000000 10 H 1.088098 4.997661 4.312258 2.486622 0.000000 11 S 3.745130 4.273334 5.563323 5.563534 4.273820 12 O 5.049431 5.453540 6.966133 6.966353 5.454046 13 O 3.900418 4.404722 5.331090 5.331460 4.405516 14 C 3.707366 2.854715 4.698461 5.323825 4.556447 15 H 4.545254 2.623749 4.824368 5.893399 5.471695 16 H 4.234352 3.536700 5.445523 5.985963 4.994009 17 C 2.573773 4.556325 5.323768 4.698513 2.854862 18 H 3.303156 4.994031 5.986009 5.445560 3.536723 19 H 2.764584 5.471529 5.893324 4.824467 2.624019 11 12 13 14 15 11 S 0.000000 12 O 1.444576 0.000000 13 O 1.448529 2.450492 0.000000 14 C 1.866907 2.744507 2.802116 0.000000 15 H 2.549771 3.237857 3.167606 1.096023 0.000000 16 H 2.461539 2.891917 3.687900 1.105051 1.744871 17 C 1.867127 2.744747 2.802400 2.523348 3.583487 18 H 2.461668 2.892081 3.688080 2.738267 3.810449 19 H 2.549969 3.238134 3.167948 3.583447 4.612913 16 17 18 19 16 H 0.000000 17 C 2.738253 0.000000 18 H 2.487546 1.105039 0.000000 19 H 3.810423 1.096010 1.744880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063079 0.7373349 0.6783478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5386595928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= 0.000207 -0.000001 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) = -0.722997163676E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003535927 0.000418567 0.008529570 2 6 0.003528175 -0.000434363 0.008523514 3 6 0.001055376 -0.000771271 -0.001657966 4 6 -0.000502176 0.000413159 -0.003530666 5 6 -0.000497205 -0.000408976 -0.003531808 6 6 0.001066227 0.000768477 -0.001655957 7 1 -0.000051118 -0.000064014 -0.000284447 8 1 -0.000054308 -0.000019716 -0.000377864 9 1 -0.000053652 0.000020579 -0.000378034 10 1 -0.000049714 0.000063821 -0.000284069 11 16 -0.015518923 0.000031184 -0.024777607 12 8 -0.006054624 0.000010865 -0.004752326 13 8 -0.004925654 0.000015905 -0.012713617 14 6 0.008336213 0.002966636 0.015043621 15 1 0.000937028 0.000533822 0.002395488 16 1 -0.000025468 -0.001393825 0.000993969 17 6 0.008359411 -0.003004698 0.015064720 18 1 -0.000024489 0.001391615 0.000996680 19 1 0.000938974 -0.000537766 0.002396799 ------------------------------------------------------------------- Cartesian Forces: Max 0.024777607 RMS 0.005827845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002350846 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39634 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711235 0.711287 -0.585775 2 6 0 -0.711054 -0.710724 -0.586313 3 6 0 -1.821207 -1.411664 -0.115701 4 6 0 -2.909900 -0.699316 0.407359 5 6 0 -2.910137 0.698510 0.407789 6 6 0 -1.821655 1.411560 -0.114768 7 1 0 -1.821878 -2.499655 -0.102188 8 1 0 -3.752091 -1.242638 0.834422 9 1 0 -3.752531 1.241276 0.835161 10 1 0 -1.822690 2.499540 -0.100543 11 16 0 1.627994 0.000017 0.184520 12 8 0 3.020919 0.000236 -0.196902 13 8 0 1.370583 -0.000776 1.609307 14 6 0 0.666604 -1.259551 -0.765719 15 1 0 0.778812 -2.301129 -0.439884 16 1 0 0.993251 -1.260045 -1.822181 17 6 0 0.666349 1.260480 -0.764610 18 1 0 0.993061 1.261986 -1.821042 19 1 0 0.778398 2.301752 -0.437779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422011 0.000000 3 C 2.441297 1.394716 0.000000 4 C 2.794681 2.412973 1.402243 0.000000 5 C 2.412987 2.794664 2.431593 1.397826 0.000000 6 C 1.394727 2.441287 2.823225 2.431603 1.402248 7 H 3.431841 2.160690 1.088075 2.164405 3.416525 8 H 3.883502 3.398430 2.158615 1.089435 2.158462 9 H 3.398445 3.883488 3.416466 2.158457 1.089435 10 H 2.160702 3.431837 3.911234 3.416529 2.164406 11 S 2.563445 2.563295 3.738979 4.596869 4.596996 12 O 3.819135 3.818995 5.044427 6.002426 6.002555 13 O 3.107956 3.107730 3.892786 4.500575 4.500801 14 C 2.411436 1.493766 2.575823 3.805438 4.243136 15 H 3.363953 2.184154 2.767010 4.109772 4.829569 16 H 2.884462 2.175725 3.294881 4.529885 4.903586 17 C 1.493764 2.411363 3.708014 4.243096 3.805467 18 H 2.175725 2.884467 4.239894 4.903630 4.529918 19 H 2.184145 3.363858 4.544352 4.829514 4.109825 6 7 8 9 10 6 C 0.000000 7 H 3.911235 0.000000 8 H 3.416477 2.486574 0.000000 9 H 2.158621 4.312842 2.483914 0.000000 10 H 1.088074 4.999195 4.312847 2.486576 0.000000 11 S 3.739265 4.269915 5.559845 5.560046 4.270374 12 O 5.044710 5.450790 6.962904 6.963114 5.451271 13 O 3.893265 4.400615 5.327707 5.328067 4.401382 14 C 3.708100 2.858439 4.699532 5.324068 4.557391 15 H 4.544468 2.630027 4.824245 5.891303 5.470776 16 H 4.239862 3.524197 5.438393 5.986696 5.002804 17 C 2.575904 4.557267 5.324013 4.699589 2.858596 18 H 3.294901 5.002828 5.986744 5.438427 3.524218 19 H 2.767138 5.470609 5.891225 4.824345 2.630306 11 12 13 14 15 11 S 0.000000 12 O 1.444203 0.000000 13 O 1.447853 2.446631 0.000000 14 C 1.847630 2.730095 2.778642 0.000000 15 H 2.531060 3.222168 3.137037 1.097107 0.000000 16 H 2.453060 2.888127 3.674677 1.105808 1.743727 17 C 1.847802 2.730294 2.778884 2.520031 3.578149 18 H 2.453158 2.888260 3.674831 2.752895 3.827439 19 H 2.531215 3.222405 3.137337 3.578117 4.602882 16 17 18 19 16 H 0.000000 17 C 2.752884 0.000000 18 H 2.522032 1.105799 0.000000 19 H 3.827418 1.097097 1.743734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3224946 0.7400167 0.6792163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8905386299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= 0.000160 -0.000001 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) = -0.748348106657E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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=1.71D-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= 45 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 0.003350967 0.000358642 0.007937241 2 6 0.003343445 -0.000374314 0.007931074 3 6 0.000932470 -0.000690553 -0.001180010 4 6 -0.000498154 0.000267919 -0.003617630 5 6 -0.000493001 -0.000263333 -0.003618754 6 6 0.000943730 0.000687335 -0.001177530 7 1 -0.000048712 -0.000056532 -0.000275132 8 1 -0.000097765 -0.000005146 -0.000441230 9 1 -0.000097083 0.000006102 -0.000441461 10 1 -0.000047214 0.000056335 -0.000274729 11 16 -0.010247763 0.000023639 -0.019356288 12 8 -0.004594558 0.000011173 -0.005570781 13 8 -0.005034459 0.000014662 -0.010550462 14 6 0.005689363 0.000263819 0.012266681 15 1 0.000630054 0.000339916 0.002134191 16 1 -0.000035645 -0.001392607 0.000905251 17 6 0.005707525 -0.000294520 0.012286317 18 1 -0.000034693 0.001390713 0.000907849 19 1 0.000631493 -0.000343250 0.002135403 ------------------------------------------------------------------- Cartesian Forces: Max 0.019356288 RMS 0.004649329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002843428 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64021 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707223 0.711677 -0.576255 2 6 0 -0.707051 -0.711134 -0.576799 3 6 0 -1.820129 -1.412470 -0.116891 4 6 0 -2.910588 -0.699034 0.402789 5 6 0 -2.910818 0.698234 0.403219 6 6 0 -1.820562 1.412362 -0.115955 7 1 0 -1.822588 -2.500462 -0.106110 8 1 0 -3.753903 -1.242629 0.827384 9 1 0 -3.754333 1.241282 0.828119 10 1 0 -1.823377 2.500345 -0.104459 11 16 0 1.624258 0.000027 0.176546 12 8 0 3.017273 0.000247 -0.202475 13 8 0 1.365910 -0.000763 1.600389 14 6 0 0.672347 -1.260495 -0.751796 15 1 0 0.786110 -2.297831 -0.409876 16 1 0 0.992706 -1.280647 -1.810450 17 6 0 0.672112 1.261390 -0.750664 18 1 0 0.992530 1.282564 -1.809275 19 1 0 0.785713 2.298407 -0.407754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422811 0.000000 3 C 2.441634 1.393675 0.000000 4 C 2.793465 2.411496 1.402911 0.000000 5 C 2.411510 2.793446 2.432116 1.397268 0.000000 6 C 1.393685 2.441622 2.824832 2.432127 1.402918 7 H 3.432625 2.160478 1.088048 2.165148 3.416916 8 H 3.882238 3.396693 2.158700 1.089476 2.158161 9 H 3.396708 3.882222 3.417103 2.158156 1.089476 10 H 2.160491 3.432620 3.912836 3.416921 2.165148 11 S 2.551267 2.551133 3.734308 4.593985 4.594104 12 O 3.810212 3.810088 5.040193 5.999572 5.999693 13 O 3.089211 3.089003 3.884946 4.495582 4.495800 14 C 2.413192 1.495046 2.576555 3.806012 4.243790 15 H 3.363757 2.185177 2.768065 4.108789 4.827505 16 H 2.895230 2.176101 3.285964 4.524644 4.904468 17 C 1.495048 2.413124 3.709778 4.243754 3.806045 18 H 2.176100 2.895237 4.247165 4.904516 4.524676 19 H 2.185169 3.363667 4.543746 4.827450 4.108841 6 7 8 9 10 6 C 0.000000 7 H 3.912837 0.000000 8 H 3.417115 2.486671 0.000000 9 H 2.158706 4.313360 2.483912 0.000000 10 H 1.088047 5.000807 4.313365 2.486671 0.000000 11 S 3.734573 4.267680 5.558094 5.558283 4.268108 12 O 5.040457 5.448585 6.960903 6.961102 5.449035 13 O 3.885403 4.396265 5.324683 5.325031 4.396998 14 C 3.709859 2.859918 4.699555 5.324520 4.559781 15 H 4.543860 2.634129 4.822445 5.888427 5.470392 16 H 4.247127 3.509788 5.430462 5.988034 5.013644 17 C 2.576640 4.559661 5.324467 4.699614 2.860079 18 H 3.285980 5.013675 5.988088 5.430493 3.509803 19 H 2.768194 5.470226 5.888346 4.822542 2.634411 11 12 13 14 15 11 S 0.000000 12 O 1.443657 0.000000 13 O 1.447091 2.444856 0.000000 14 C 1.832176 2.718437 2.756941 0.000000 15 H 2.515260 3.209714 3.107065 1.098142 0.000000 16 H 2.446862 2.885332 3.662131 1.106248 1.743259 17 C 1.832304 2.718598 2.757142 2.521885 3.577315 18 H 2.446930 2.885433 3.662259 2.772711 3.849695 19 H 2.515376 3.209912 3.107322 3.577290 4.596239 16 17 18 19 16 H 0.000000 17 C 2.772702 0.000000 18 H 2.563210 1.106243 0.000000 19 H 3.849679 1.098134 1.743265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368079 0.7425950 0.6798036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1989981149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= 0.000083 -0.000001 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) = -0.769261206509E-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 0.003000193 0.000293209 0.007185937 2 6 0.002993411 -0.000308214 0.007180240 3 6 0.000784802 -0.000574119 -0.000735225 4 6 -0.000593357 0.000168738 -0.003629451 5 6 -0.000588199 -0.000163868 -0.003630370 6 6 0.000795998 0.000570687 -0.000732240 7 1 -0.000043472 -0.000045403 -0.000245907 8 1 -0.000140187 0.000005372 -0.000492927 9 1 -0.000139494 -0.000004357 -0.000493169 10 1 -0.000041922 0.000045209 -0.000245460 11 16 -0.005777582 0.000016022 -0.014634596 12 8 -0.003188763 0.000011061 -0.006156485 13 8 -0.004798753 0.000013089 -0.008382150 14 6 0.003571768 -0.001671231 0.009839599 15 1 0.000362624 0.000195937 0.001850604 16 1 -0.000072975 -0.001349100 0.000805675 17 6 0.003584551 0.001647989 0.009856227 18 1 -0.000072208 0.001347642 0.000808014 19 1 0.000363564 -0.000198665 0.001851685 ------------------------------------------------------------------- Cartesian Forces: Max 0.014634596 RMS 0.003694973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003450602 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88398 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703025 0.712043 -0.566047 2 6 0 -0.702862 -0.711521 -0.566600 3 6 0 -1.819083 -1.413249 -0.117695 4 6 0 -2.911630 -0.698814 0.397342 5 6 0 -2.911853 0.698022 0.397770 6 6 0 -1.819500 1.413136 -0.116754 7 1 0 -1.823329 -2.501235 -0.110108 8 1 0 -3.756821 -1.242487 0.818184 9 1 0 -3.757238 1.241158 0.818916 10 1 0 -1.824090 2.501114 -0.108448 11 16 0 1.621999 0.000034 0.169382 12 8 0 3.014376 0.000259 -0.209657 13 8 0 1.360789 -0.000749 1.592025 14 6 0 0.676513 -1.263836 -0.738380 15 1 0 0.790718 -2.296163 -0.378864 16 1 0 0.991372 -1.304098 -1.798243 17 6 0 0.676293 1.264700 -0.737226 18 1 0 0.991207 1.305995 -1.797029 19 1 0 0.790334 2.296695 -0.376723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423564 0.000000 3 C 2.442022 1.392798 0.000000 4 C 2.792234 2.409979 1.403331 0.000000 5 C 2.409992 2.792214 2.432553 1.396836 0.000000 6 C 1.392808 2.442010 2.826385 2.432565 1.403337 7 H 3.433383 2.160302 1.088020 2.165785 3.417319 8 H 3.880974 3.395028 2.158670 1.089512 2.157845 9 H 3.395041 3.880957 3.417538 2.157839 1.089513 10 H 2.160314 3.433377 3.914377 3.417324 2.165785 11 S 2.540383 2.540267 3.731062 4.592836 4.592946 12 O 3.801673 3.801565 5.036744 5.997891 5.998002 13 O 3.069963 3.069774 3.876840 4.490893 4.491101 14 C 2.415972 1.495739 2.575961 3.805770 4.244537 15 H 3.363868 2.185661 2.767455 4.106263 4.824659 16 H 2.907595 2.176814 3.276402 4.518891 4.905723 17 C 1.495744 2.415913 3.712430 4.244505 3.805802 18 H 2.176813 2.907610 4.255841 4.905778 4.518921 19 H 2.185655 3.363785 4.543109 4.824602 4.106310 6 7 8 9 10 6 C 0.000000 7 H 3.914378 0.000000 8 H 3.417551 2.486879 0.000000 9 H 2.158676 4.313768 2.483645 0.000000 10 H 1.088019 5.002349 4.313774 2.486877 0.000000 11 S 3.731306 4.266701 5.558462 5.558639 4.267097 12 O 5.036985 5.447088 6.960602 6.960787 5.447501 13 O 3.877272 4.391843 5.322657 5.322991 4.392537 14 C 3.712504 2.859212 4.698702 5.325253 4.563406 15 H 4.543219 2.635816 4.819053 5.884830 5.470303 16 H 4.255793 3.493633 5.421699 5.989754 5.026119 17 C 2.576044 4.563294 5.325203 4.698759 2.859370 18 H 3.276413 5.026163 5.989814 5.421725 3.493639 19 H 2.767580 5.470141 5.884746 4.819142 2.636090 11 12 13 14 15 11 S 0.000000 12 O 1.443048 0.000000 13 O 1.446424 2.445487 0.000000 14 C 1.820809 2.709814 2.737592 0.000000 15 H 2.502823 3.201069 3.078686 1.099088 0.000000 16 H 2.443358 2.884008 3.650904 1.106375 1.743299 17 C 1.820900 2.709940 2.737756 2.528537 3.580680 18 H 2.443400 2.884079 3.651007 2.797106 3.876458 19 H 2.502908 3.201233 3.078901 3.580661 4.592859 16 17 18 19 16 H 0.000000 17 C 2.797098 0.000000 18 H 2.610093 1.106372 0.000000 19 H 3.876448 1.099082 1.743303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489220 0.7449134 0.6800375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4498716748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000016 -0.000001 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) = -0.786680217373E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-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 0.002541089 0.000227882 0.006340202 2 6 0.002535412 -0.000241697 0.006335474 3 6 0.000605826 -0.000440237 -0.000355604 4 6 -0.000777756 0.000105498 -0.003574129 5 6 -0.000772818 -0.000100509 -0.003574626 6 6 0.000616400 0.000436858 -0.000352178 7 1 -0.000036190 -0.000032983 -0.000197893 8 1 -0.000176864 0.000011330 -0.000526430 9 1 -0.000176187 -0.000010304 -0.000526623 10 1 -0.000034659 0.000032800 -0.000197388 11 16 -0.002434608 0.000009701 -0.010895844 12 8 -0.002003895 0.000010497 -0.006445432 13 8 -0.004186520 0.000011339 -0.006448299 14 6 0.002091699 -0.002691158 0.007920750 15 1 0.000166475 0.000110854 0.001569689 16 1 -0.000112315 -0.001251236 0.000711031 17 6 0.002099727 0.002674215 0.007933663 18 1 -0.000111806 0.001250216 0.000713032 19 1 0.000166990 -0.000113066 0.001570607 ------------------------------------------------------------------- Cartesian Forces: Max 0.010895844 RMS 0.002989871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004198238 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 = 5.12782 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698919 0.712363 -0.555501 2 6 0 -0.698765 -0.711865 -0.556061 3 6 0 -1.818189 -1.413936 -0.118046 4 6 0 -2.913248 -0.698642 0.391040 5 6 0 -2.913462 0.697858 0.391468 6 6 0 -1.818588 1.413817 -0.117098 7 1 0 -1.824045 -2.501904 -0.113674 8 1 0 -3.761007 -1.242260 0.806834 9 1 0 -3.761410 1.240953 0.807562 10 1 0 -1.824775 2.501779 -0.112004 11 16 0 1.621180 0.000039 0.163081 12 8 0 3.012329 0.000273 -0.218337 13 8 0 1.355787 -0.000735 1.584481 14 6 0 0.679321 -1.268856 -0.725484 15 1 0 0.792897 -2.295645 -0.347802 16 1 0 0.989134 -1.329245 -1.785760 17 6 0 0.679112 1.269694 -0.724310 18 1 0 0.988977 1.331126 -1.784509 19 1 0 0.792521 2.296133 -0.345642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424228 0.000000 3 C 2.442392 1.392075 0.000000 4 C 2.791080 2.408549 1.403555 0.000000 5 C 2.408560 2.791059 2.432879 1.396500 0.000000 6 C 1.392083 2.442378 2.827752 2.432892 1.403561 7 H 3.434041 2.160140 1.087993 2.166300 3.417672 8 H 3.879805 3.393542 2.158568 1.089542 2.157526 9 H 3.393553 3.879788 3.417790 2.157521 1.089542 10 H 2.160151 3.434034 3.915725 3.417677 2.166300 11 S 2.531131 2.531030 3.729291 4.593599 4.593701 12 O 3.793957 3.793865 5.034277 5.997689 5.997790 13 O 3.051204 3.051034 3.869089 4.487318 4.487516 14 C 2.419436 1.496017 2.574410 3.805039 4.245426 15 H 3.364040 2.185587 2.765497 4.102660 4.821274 16 H 2.920826 2.177687 3.266421 4.512727 4.907110 17 C 1.496023 2.419386 3.715635 4.245398 3.805069 18 H 2.177687 2.920851 4.265284 4.907171 4.512753 19 H 2.185580 3.363965 4.542270 4.821213 4.102697 6 7 8 9 10 6 C 0.000000 7 H 3.915726 0.000000 8 H 3.417804 2.487139 0.000000 9 H 2.158572 4.314051 2.483213 0.000000 10 H 1.087992 5.003684 4.314057 2.487135 0.000000 11 S 3.729513 4.266836 5.561084 5.561250 4.267198 12 O 5.034492 5.446316 6.962251 6.962420 5.446688 13 O 3.869494 4.387586 5.322377 5.322696 4.388235 14 C 3.715699 2.856845 4.697363 5.326300 4.567773 15 H 4.542377 2.635479 4.814649 5.880825 5.470200 16 H 4.265223 3.476345 5.412296 5.991570 5.039473 17 C 2.574487 4.567672 5.326253 4.697414 2.856992 18 H 3.266424 5.039534 5.991638 5.412314 3.476335 19 H 2.765611 5.470045 5.880735 4.814725 2.635738 11 12 13 14 15 11 S 0.000000 12 O 1.442489 0.000000 13 O 1.445964 2.448323 0.000000 14 C 1.812937 2.703851 2.720602 0.000000 15 H 2.493434 3.195915 3.052404 1.099926 0.000000 16 H 2.442224 2.884051 3.641139 1.106262 1.743605 17 C 1.813002 2.703949 2.720734 2.538551 3.586969 18 H 2.442248 2.884097 3.641221 2.824416 3.905898 19 H 2.493496 3.196049 3.052580 3.586955 4.591778 16 17 18 19 16 H 0.000000 17 C 2.824407 0.000000 18 H 2.660371 1.106260 0.000000 19 H 3.905889 1.099922 1.743609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591134 0.7468390 0.6798896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6412298985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.801401474310E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=5.84D-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 0.002044050 0.000170158 0.005486861 2 6 0.002039617 -0.000182433 0.005483321 3 6 0.000402664 -0.000308774 -0.000061091 4 6 -0.001015015 0.000067005 -0.003472655 5 6 -0.001010485 -0.000062082 -0.003472546 6 6 0.000412153 0.000305690 -0.000057375 7 1 -0.000028725 -0.000021758 -0.000138649 8 1 -0.000204311 0.000013444 -0.000539937 9 1 -0.000203673 -0.000012457 -0.000540028 10 1 -0.000027290 0.000021589 -0.000138095 11 16 -0.000213982 0.000005401 -0.008117114 12 8 -0.001129960 0.000009568 -0.006444541 13 8 -0.003248245 0.000009578 -0.004870076 14 6 0.001177590 -0.002934435 0.006494633 15 1 0.000048582 0.000074248 0.001312392 16 1 -0.000137063 -0.001106905 0.000628076 17 6 0.001182098 0.002922009 0.006503987 18 1 -0.000136797 0.001106214 0.000629723 19 1 0.000048794 -0.000076061 0.001313117 ------------------------------------------------------------------- Cartesian Forces: Max 0.008117114 RMS 0.002478513 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 = 0.005019800 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37180 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695132 0.712629 -0.544862 2 6 0 -0.694987 -0.712155 -0.545427 3 6 0 -1.817575 -1.414486 -0.117937 4 6 0 -2.915658 -0.698500 0.383891 5 6 0 -2.915864 0.697727 0.384320 6 6 0 -1.817955 1.414361 -0.116981 7 1 0 -1.824718 -2.502432 -0.116350 8 1 0 -3.766547 -1.242009 0.793445 9 1 0 -3.766936 1.240726 0.794173 10 1 0 -1.825413 2.502302 -0.114665 11 16 0 1.621597 0.000042 0.157564 12 8 0 3.011055 0.000287 -0.228325 13 8 0 1.351589 -0.000722 1.577840 14 6 0 0.681141 -1.274681 -0.712943 15 1 0 0.793358 -2.295635 -0.317311 16 1 0 0.986126 -1.354800 -1.773051 17 6 0 0.680939 1.275497 -0.711752 18 1 0 0.985974 1.356668 -1.771765 19 1 0 0.792984 2.296083 -0.315133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424784 0.000000 3 C 2.442695 1.391482 0.000000 4 C 2.790090 2.407322 1.403657 0.000000 5 C 2.407332 2.790070 2.433094 1.396228 0.000000 6 C 1.391488 2.442682 2.828847 2.433106 1.403663 7 H 3.434560 2.159975 1.087971 2.166694 3.417936 8 H 3.878823 3.392316 2.158439 1.089564 2.157226 9 H 3.392326 3.878807 3.417909 2.157221 1.089564 10 H 2.159984 3.434553 3.916797 3.417942 2.166693 11 S 2.523572 2.523486 3.728900 4.596289 4.596382 12 O 3.787275 3.787198 5.032835 5.999087 5.999177 13 O 3.033776 3.033623 3.862380 4.485733 4.485919 14 C 2.423176 1.496070 2.572384 3.804207 4.246507 15 H 3.364080 2.185089 2.762814 4.098698 4.817762 16 H 2.934168 2.178575 3.256332 4.506334 4.908425 17 C 1.496076 2.423137 3.719031 4.246482 3.804232 18 H 2.178577 2.934205 4.274848 4.908493 4.506356 19 H 2.185083 3.364013 4.541169 4.817695 4.098722 6 7 8 9 10 6 C 0.000000 7 H 3.916799 0.000000 8 H 3.417922 2.487387 0.000000 9 H 2.158443 4.314220 2.482735 0.000000 10 H 1.087970 5.004735 4.314225 2.487383 0.000000 11 S 3.729101 4.267844 5.565891 5.566044 4.268172 12 O 5.033025 5.446176 6.965860 6.966014 5.446506 13 O 3.862756 4.383806 5.324602 5.324905 4.384409 14 C 3.719086 2.853528 4.695977 5.327669 4.572347 15 H 4.541273 2.633908 4.810056 5.876863 5.469847 16 H 4.274774 3.458693 5.402548 5.993245 5.052943 17 C 2.572452 4.572260 5.327625 4.696020 2.853658 18 H 3.256326 5.053023 5.993320 5.402558 3.458664 19 H 2.762915 5.469700 5.876765 4.810115 2.634144 11 12 13 14 15 11 S 0.000000 12 O 1.442049 0.000000 13 O 1.445714 2.452766 0.000000 14 C 1.807529 2.699796 2.705579 0.000000 15 H 2.486286 3.193330 3.028175 1.100665 0.000000 16 H 2.442682 2.884922 3.632569 1.106012 1.743992 17 C 1.807577 2.699871 2.705686 2.550178 3.594607 18 H 2.442695 2.884948 3.632634 2.852723 3.935969 19 H 2.486331 3.193439 3.028316 3.594595 4.591718 16 17 18 19 16 H 0.000000 17 C 2.852710 0.000000 18 H 2.711468 1.106012 0.000000 19 H 3.935959 1.100662 1.743995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680356 0.7482881 0.6793639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7802643308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.813956656864E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-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 0.001565461 0.000124995 0.004697253 2 6 0.001562179 -0.000135593 0.004694821 3 6 0.000191012 -0.000193798 0.000145722 4 6 -0.001258623 0.000043901 -0.003347236 5 6 -0.001254616 -0.000039199 -0.003346467 6 6 0.000199160 0.000191140 0.000149557 7 1 -0.000023320 -0.000012980 -0.000078929 8 1 -0.000221633 0.000013172 -0.000536813 9 1 -0.000221048 -0.000012264 -0.000536775 10 1 -0.000022043 0.000012830 -0.000078348 11 16 0.001126365 0.000002978 -0.006080520 12 8 -0.000555449 0.000008420 -0.006219316 13 8 -0.002091510 0.000007916 -0.003622460 14 6 0.000654108 -0.002696473 0.005433151 15 1 -0.000008491 0.000066259 0.001086973 16 1 -0.000144778 -0.000937722 0.000555522 17 6 0.000656368 0.002686970 0.005439541 18 1 -0.000144688 0.000937213 0.000556836 19 1 -0.000008453 -0.000067764 0.001087490 ------------------------------------------------------------------- Cartesian Forces: Max 0.006219316 RMS 0.002091976 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 = 0.005773548 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61585 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691823 0.712846 -0.534252 2 6 0 -0.691684 -0.712395 -0.534823 3 6 0 -1.817362 -1.414882 -0.117410 4 6 0 -2.919033 -0.698378 0.375869 5 6 0 -2.919230 0.697616 0.376300 6 6 0 -1.817724 1.414751 -0.116444 7 1 0 -1.825387 -2.502808 -0.117850 8 1 0 -3.773477 -1.241782 0.778137 9 1 0 -3.773849 1.240523 0.778868 10 1 0 -1.826048 2.502674 -0.116148 11 16 0 1.623015 0.000044 0.152743 12 8 0 3.010395 0.000301 -0.239425 13 8 0 1.348922 -0.000708 1.572136 14 6 0 0.682289 -1.280595 -0.700600 15 1 0 0.792829 -2.295619 -0.287794 16 1 0 0.982555 -1.379653 -1.760142 17 6 0 0.682091 1.281389 -0.699397 18 1 0 0.982405 1.381510 -1.758825 19 1 0 0.792454 2.296028 -0.285602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425242 0.000000 3 C 2.442913 1.390997 0.000000 4 C 2.789326 2.406375 1.403703 0.000000 5 C 2.406383 2.789308 2.433210 1.395994 0.000000 6 C 1.391002 2.442900 2.829633 2.433222 1.403708 7 H 3.434937 2.159798 1.087956 2.166977 3.418098 8 H 3.878084 3.391396 2.158322 1.089579 2.156960 9 H 3.391403 3.878069 3.417943 2.156955 1.089580 10 H 2.159806 3.434930 3.917566 3.418104 2.166977 11 S 2.517643 2.517568 3.729771 4.600846 4.600932 12 O 3.781675 3.781612 5.032382 6.002072 6.002151 13 O 3.018388 3.018252 3.857435 4.487008 4.487181 14 C 2.426863 1.496040 2.570292 3.803589 4.247820 15 H 3.363896 2.184353 2.760040 4.095064 4.814546 16 H 2.947015 2.179384 3.246436 4.499897 4.909517 17 C 1.496046 2.426833 3.722345 4.247796 3.803607 18 H 2.179387 2.947065 4.284010 4.909590 4.499914 19 H 2.184346 3.363835 4.539854 4.814473 4.095074 6 7 8 9 10 6 C 0.000000 7 H 3.917567 0.000000 8 H 3.417955 2.487576 0.000000 9 H 2.158325 4.314295 2.482306 0.000000 10 H 1.087955 5.005483 4.314300 2.487571 0.000000 11 S 3.729952 4.269540 5.572736 5.572878 4.269836 12 O 5.032547 5.446570 6.971308 6.971445 5.446857 13 O 3.857781 4.380958 5.330072 5.330358 4.381513 14 C 3.722391 2.849885 4.694894 5.329356 4.576731 15 H 4.539955 2.631893 4.806031 5.873382 5.469150 16 H 4.283923 3.441386 5.392746 5.994604 5.065909 17 C 2.570349 4.576658 5.329314 4.694927 2.849996 18 H 3.246420 5.066006 5.994686 5.392747 3.441338 19 H 2.760125 5.469009 5.873276 4.806070 2.632104 11 12 13 14 15 11 S 0.000000 12 O 1.441742 0.000000 13 O 1.445615 2.458099 0.000000 14 C 1.803663 2.696935 2.692181 0.000000 15 H 2.480596 3.192365 3.005860 1.101318 0.000000 16 H 2.443949 2.885999 3.624884 1.105712 1.744362 17 C 1.803698 2.696992 2.692267 2.561985 3.602315 18 H 2.443956 2.886010 3.624936 2.880401 3.964990 19 H 2.480629 3.192453 3.005968 3.602304 4.591648 16 17 18 19 16 H 0.000000 17 C 2.880383 0.000000 18 H 2.761163 1.105712 0.000000 19 H 3.964976 1.101316 1.744365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762926 0.7492064 0.6784719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8749494572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824716513484E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001138964 0.000092373 0.004012224 2 6 0.001136620 -0.000101318 0.004010635 3 6 -0.000012849 -0.000102267 0.000273019 4 6 -0.001469167 0.000029619 -0.003212976 5 6 -0.001465707 -0.000025274 -0.003211615 6 6 -0.000006086 0.000100071 0.000276815 7 1 -0.000021545 -0.000006642 -0.000028184 8 1 -0.000229758 0.000011959 -0.000522757 9 1 -0.000229237 -0.000011141 -0.000522590 10 1 -0.000020454 0.000006508 -0.000027603 11 16 0.001868794 0.000001814 -0.004556039 12 8 -0.000215195 0.000007202 -0.005855107 13 8 -0.000840898 0.000006417 -0.002621965 14 6 0.000353389 -0.002250152 0.004607712 15 1 -0.000029549 0.000068893 0.000893372 16 1 -0.000141047 -0.000766402 0.000489286 17 6 0.000354378 0.002242516 0.004611803 18 1 -0.000141064 0.000765958 0.000490292 19 1 -0.000029588 -0.000070135 0.000893678 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855107 RMS 0.001791147 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 = 0.006348745 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.85989 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689100 0.713020 -0.523741 2 6 0 -0.688966 -0.712592 -0.524315 3 6 0 -1.817655 -1.415127 -0.116545 4 6 0 -2.923460 -0.698266 0.366967 5 6 0 -2.923648 0.697516 0.367403 6 6 0 -1.818000 1.414990 -0.115569 7 1 0 -1.826156 -2.503043 -0.118121 8 1 0 -3.781760 -1.241607 0.761057 9 1 0 -3.782115 1.240373 0.761795 10 1 0 -1.826783 2.502905 -0.116400 11 16 0 1.625224 0.000046 0.148584 12 8 0 3.010172 0.000315 -0.251424 13 8 0 1.348484 -0.000696 1.567454 14 6 0 0.682949 -1.286116 -0.688425 15 1 0 0.791823 -2.295316 -0.259669 16 1 0 0.978588 -1.402902 -1.747157 17 6 0 0.682753 1.286891 -0.687213 18 1 0 0.978438 1.404746 -1.745813 19 1 0 0.791446 2.295687 -0.257468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425612 0.000000 3 C 2.443042 1.390601 0.000000 4 C 2.788809 2.405734 1.403737 0.000000 5 C 2.405740 2.788794 2.433246 1.395782 0.000000 6 C 1.390605 2.443031 2.830117 2.433256 1.403741 7 H 3.435184 2.159609 1.087951 2.167166 3.418158 8 H 3.877605 3.390783 2.158240 1.089589 2.156738 9 H 3.390789 3.877592 3.417932 2.156734 1.089589 10 H 2.159615 3.435177 3.918042 3.418163 2.167165 11 S 2.513254 2.513190 3.731813 4.607154 4.607232 12 O 3.777130 3.777079 5.032850 6.006531 6.006600 13 O 3.005700 3.005578 3.854985 4.491913 4.492075 14 C 2.430264 1.495999 2.568407 3.803369 4.249366 15 H 3.363473 2.183527 2.757643 4.092258 4.811963 16 H 2.958894 2.180047 3.236978 4.493553 4.910251 17 C 1.496005 2.430243 3.725399 4.249343 3.803381 18 H 2.180052 2.958955 4.292358 4.910327 4.493565 19 H 2.183519 3.363417 4.538437 4.811882 4.092254 6 7 8 9 10 6 C 0.000000 7 H 3.918043 0.000000 8 H 3.417943 2.487682 0.000000 9 H 2.158241 4.314301 2.481980 0.000000 10 H 1.087950 5.005949 4.314306 2.487677 0.000000 11 S 3.731975 4.271840 5.581425 5.581555 4.272104 12 O 5.032992 5.447443 6.978382 6.978504 5.447689 13 O 3.855303 4.379640 5.339433 5.339699 4.380149 14 C 3.725438 2.846361 4.694316 5.331331 4.580682 15 H 4.538537 2.630019 4.803108 5.870723 5.468139 16 H 4.292261 3.425005 5.383128 5.995501 5.077874 17 C 2.568453 4.580621 5.331291 4.694340 2.846452 18 H 3.236953 5.077987 5.995587 5.383120 3.424939 19 H 2.757712 5.468005 5.870610 4.803129 2.630203 11 12 13 14 15 11 S 0.000000 12 O 1.441556 0.000000 13 O 1.445606 2.463640 0.000000 14 C 1.800744 2.694780 2.680342 0.000000 15 H 2.475866 3.192344 2.985553 1.101893 0.000000 16 H 2.445452 2.886792 3.617962 1.105420 1.744679 17 C 1.800772 2.694822 2.680411 2.573007 3.609279 18 H 2.445456 2.886792 3.618002 2.906222 3.991730 19 H 2.475890 3.192415 2.985634 3.609268 4.591004 16 17 18 19 16 H 0.000000 17 C 2.906197 0.000000 18 H 2.807648 1.105420 0.000000 19 H 3.991711 1.101892 1.744682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842170 0.7495562 0.6772284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9300130192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.834008782255E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.19D-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 0.000780035 0.000069121 0.003446405 2 6 0.000778383 -0.000076545 0.003445376 3 6 -0.000196400 -0.000035856 0.000333205 4 6 -0.001622787 0.000019936 -0.003077567 5 6 -0.001619843 -0.000016010 -0.003075769 6 6 -0.000190910 0.000034082 0.000336864 7 1 -0.000023674 -0.000002194 0.000008164 8 1 -0.000230362 0.000010744 -0.000502927 9 1 -0.000229907 -0.000010030 -0.000502657 10 1 -0.000022772 0.000002073 0.000008723 11 16 0.002235599 0.000001323 -0.003383390 12 8 -0.000038760 0.000006035 -0.005431587 13 8 0.000384402 0.000005120 -0.001803675 14 6 0.000164392 -0.001771459 0.003940800 15 1 -0.000033894 0.000070890 0.000730223 16 1 -0.000132114 -0.000609644 0.000426794 17 6 0.000164744 0.001765104 0.003943155 18 1 -0.000132185 0.000609203 0.000427522 19 1 -0.000033948 -0.000071893 0.000730339 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431587 RMS 0.001561802 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 = 0.006619057 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10387 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687030 0.713155 -0.513398 2 6 0 -0.686901 -0.712749 -0.513975 3 6 0 -1.818525 -1.415240 -0.115462 4 6 0 -2.928899 -0.698163 0.357262 5 6 0 -2.929078 0.697424 0.357704 6 6 0 -1.818853 1.415099 -0.114474 7 1 0 -1.827158 -2.503160 -0.117343 8 1 0 -3.791235 -1.241491 0.742469 9 1 0 -3.791573 1.240282 0.743219 10 1 0 -1.827753 2.503016 -0.115601 11 16 0 1.628030 0.000047 0.145098 12 8 0 3.010211 0.000328 -0.264067 13 8 0 1.350811 -0.000685 1.563911 14 6 0 0.683198 -1.290966 -0.676513 15 1 0 0.790625 -2.294652 -0.233412 16 1 0 0.974338 -1.423853 -1.734331 17 6 0 0.683002 1.291721 -0.675296 18 1 0 0.974185 1.425683 -1.732966 19 1 0 0.790246 2.294990 -0.231207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425904 0.000000 3 C 2.443092 1.390280 0.000000 4 C 2.788520 2.405374 1.403780 0.000000 5 C 2.405378 2.788507 2.433222 1.395587 0.000000 6 C 1.390284 2.443083 2.830339 2.433231 1.403783 7 H 3.435321 2.159415 1.087955 2.167279 3.418134 8 H 3.877362 3.390444 2.158198 1.089593 2.156561 9 H 3.390448 3.877352 3.417902 2.156557 1.089594 10 H 2.159420 3.435315 3.918268 3.418138 2.167279 11 S 2.510307 2.510251 3.734926 4.614988 4.615059 12 O 3.773576 3.773535 5.034144 6.012235 6.012295 13 O 2.996260 2.996150 3.855638 4.500933 4.501083 14 C 2.433235 1.495970 2.566873 3.803597 4.251099 15 H 3.362850 2.182708 2.755891 4.090542 4.810211 16 H 2.969449 2.180517 3.228141 4.487388 4.910508 17 C 1.495974 2.433220 3.728095 4.251076 3.803604 18 H 2.180523 2.969518 4.299581 4.910585 4.487396 19 H 2.182699 3.362798 4.537057 4.810125 4.090526 6 7 8 9 10 6 C 0.000000 7 H 3.918268 0.000000 8 H 3.417911 2.487706 0.000000 9 H 2.158199 4.314261 2.481773 0.000000 10 H 1.087955 5.006176 4.314265 2.487702 0.000000 11 S 3.735071 4.274722 5.591664 5.591783 4.274957 12 O 5.034264 5.448772 6.986766 6.986872 5.448980 13 O 3.855930 4.380466 5.353037 5.353284 4.380931 14 C 3.728128 2.843233 4.694306 5.333520 4.584081 15 H 4.537155 2.628637 4.801555 5.869081 5.466938 16 H 4.299477 3.409976 5.373871 5.995814 5.088448 17 C 2.566909 4.584030 5.333481 4.694322 2.843306 18 H 3.228110 5.088572 5.995901 5.373856 3.409894 19 H 2.755945 5.466809 5.868962 4.801560 2.628794 11 12 13 14 15 11 S 0.000000 12 O 1.441471 0.000000 13 O 1.445642 2.468828 0.000000 14 C 1.798462 2.693054 2.670212 0.000000 15 H 2.471875 3.192873 2.967569 1.102390 0.000000 16 H 2.446847 2.886996 3.611861 1.105170 1.744935 17 C 1.798484 2.693084 2.670267 2.582688 3.615096 18 H 2.446850 2.886988 3.611893 2.929326 4.015377 19 H 2.471892 3.192929 2.967626 3.615085 4.589643 16 17 18 19 16 H 0.000000 17 C 2.929296 0.000000 18 H 2.849536 1.105170 0.000000 19 H 4.015354 1.102390 1.744938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918734 0.7493287 0.6756637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9479309190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.842159603500E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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= 43 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 0.000492200 0.000051877 0.002996285 2 6 0.000491023 -0.000057975 0.002995589 3 6 -0.000351613 0.000007551 0.000340687 4 6 -0.001712850 0.000012579 -0.002944490 5 6 -0.001710359 -0.000009107 -0.002942435 6 6 -0.000347203 -0.000008964 0.000344158 7 1 -0.000028754 0.000000875 0.000029307 8 1 -0.000225411 0.000009892 -0.000480670 9 1 -0.000225025 -0.000009268 -0.000480333 10 1 -0.000028024 -0.000000984 0.000029835 11 16 0.002377987 0.000001109 -0.002470489 12 8 0.000030238 0.000004996 -0.005012063 13 8 0.001484044 0.000004055 -0.001139404 14 6 0.000031144 -0.001347089 0.003400629 15 1 -0.000032390 0.000068067 0.000597119 16 1 -0.000121852 -0.000476953 0.000368502 17 6 0.000031216 0.001341696 0.003401702 18 1 -0.000121944 0.000476499 0.000368990 19 1 -0.000032428 -0.000068856 0.000597082 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012063 RMS 0.001397287 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 = 0.006470908 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34782 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685625 0.713254 -0.503312 2 6 0 -0.685500 -0.712867 -0.503891 3 6 0 -1.819979 -1.415255 -0.114306 4 6 0 -2.935175 -0.698068 0.346930 5 6 0 -2.935346 0.697341 0.347380 6 6 0 -1.820293 1.415108 -0.113307 7 1 0 -1.828507 -2.503186 -0.115868 8 1 0 -3.801606 -1.241428 0.722791 9 1 0 -3.801928 1.240242 0.723556 10 1 0 -1.829074 2.503038 -0.114104 11 16 0 1.631245 0.000049 0.142298 12 8 0 3.010355 0.000341 -0.277073 13 8 0 1.356105 -0.000675 1.561564 14 6 0 0.683070 -1.295028 -0.665003 15 1 0 0.789359 -2.293687 -0.209402 16 1 0 0.969899 -1.442107 -1.721925 17 6 0 0.682874 1.295765 -0.663784 18 1 0 0.969743 1.443920 -1.720544 19 1 0 0.788979 2.293994 -0.207200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426121 0.000000 3 C 2.443078 1.390024 0.000000 4 C 2.788407 2.405235 1.403837 0.000000 5 C 2.405239 2.788398 2.433158 1.395410 0.000000 6 C 1.390027 2.443071 2.830363 2.433166 1.403839 7 H 3.435371 2.159229 1.087966 2.167336 3.418050 8 H 3.877299 3.390317 2.158193 1.089594 2.156425 9 H 3.390320 3.877292 3.417865 2.156422 1.089594 10 H 2.159233 3.435367 3.918303 3.418054 2.167336 11 S 2.508657 2.508608 3.738967 4.624006 4.624070 12 O 3.770901 3.770869 5.036122 6.018844 6.018896 13 O 2.990330 2.990230 3.859674 4.514065 4.514203 14 C 2.435707 1.495945 2.565731 3.804217 4.252927 15 H 3.362091 2.181953 2.754874 4.089946 4.809333 16 H 2.978483 2.180766 3.220028 4.481446 4.910214 17 C 1.495948 2.435696 3.730392 4.252904 3.804219 18 H 2.180773 2.978557 4.305511 4.910290 4.481451 19 H 2.181944 3.362042 4.535837 4.809243 4.089921 6 7 8 9 10 6 C 0.000000 7 H 3.918304 0.000000 8 H 3.417872 2.487670 0.000000 9 H 2.158193 4.314195 2.481670 0.000000 10 H 1.087965 5.006225 4.314198 2.487666 0.000000 11 S 3.739096 4.278167 5.603044 5.603152 4.278376 12 O 5.036223 5.450524 6.996037 6.996128 5.450699 13 O 3.859941 4.383845 5.370754 5.370982 4.384269 14 C 3.730420 2.840636 4.694802 5.335813 4.586901 15 H 4.535932 2.627901 4.801374 5.868474 5.465697 16 H 4.305404 3.396525 5.365088 5.995474 5.097402 17 C 2.565758 4.586859 5.335776 4.694811 2.840694 18 H 3.219991 5.097532 5.995561 5.365068 3.396432 19 H 2.754915 5.465575 5.868353 4.801367 2.628035 11 12 13 14 15 11 S 0.000000 12 O 1.441463 0.000000 13 O 1.445690 2.473282 0.000000 14 C 1.796662 2.691602 2.661941 0.000000 15 H 2.468539 3.193738 2.952190 1.102810 0.000000 16 H 2.447962 2.886471 3.606686 1.104983 1.745138 17 C 1.796679 2.691623 2.661986 2.590793 3.619663 18 H 2.447964 2.886456 3.606711 2.949268 4.035565 19 H 2.468551 3.193781 2.952231 3.619652 4.587681 16 17 18 19 16 H 0.000000 17 C 2.949235 0.000000 18 H 2.886028 1.104982 0.000000 19 H 4.035539 1.102810 1.745140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991754 0.7485638 0.6738337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9316972008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.849477434862E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271408 0.000038441 0.002646881 2 6 0.000270554 -0.000043442 0.002646361 3 6 -0.000474690 0.000032704 0.000311407 4 6 -0.001746506 0.000006688 -0.002815896 5 6 -0.001744400 -0.000003646 -0.002813748 6 6 -0.000471144 -0.000033821 0.000314669 7 1 -0.000035208 0.000002867 0.000037904 8 1 -0.000217003 0.000009322 -0.000457730 9 1 -0.000216682 -0.000008774 -0.000457360 10 1 -0.000034621 -0.000002967 0.000038400 11 16 0.002394083 0.000000976 -0.001764814 12 8 0.000032994 0.000004129 -0.004637959 13 8 0.002391543 0.000003233 -0.000619781 14 6 -0.000068296 -0.001006758 0.002975504 15 1 -0.000029809 0.000061263 0.000493147 16 1 -0.000111993 -0.000371681 0.000317023 17 6 -0.000068322 0.001002118 0.002975672 18 1 -0.000112086 0.000371221 0.000317320 19 1 -0.000029821 -0.000061873 0.000493000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637959 RMS 0.001287305 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 = 0.005932492 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59179 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684834 0.713319 -0.493561 2 6 0 -0.684711 -0.712950 -0.494142 3 6 0 -1.821964 -1.415204 -0.113215 4 6 0 -2.942034 -0.697984 0.336207 5 6 0 -2.942197 0.697268 0.336665 6 6 0 -1.822266 1.415054 -0.112204 7 1 0 -1.830259 -2.503152 -0.114088 8 1 0 -3.812506 -1.241404 0.702514 9 1 0 -3.812813 1.240240 0.703295 10 1 0 -1.830801 2.503000 -0.112302 11 16 0 1.634698 0.000050 0.140155 12 8 0 3.010471 0.000352 -0.290192 13 8 0 1.364181 -0.000667 1.560351 14 6 0 0.682604 -1.298318 -0.653985 15 1 0 0.788067 -2.292520 -0.187729 16 1 0 0.965365 -1.457648 -1.710102 17 6 0 0.682408 1.299038 -0.652766 18 1 0 0.965205 1.459441 -1.708710 19 1 0 0.787686 2.292802 -0.185533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426269 0.000000 3 C 2.443018 1.389824 0.000000 4 C 2.788412 2.405247 1.403902 0.000000 5 C 2.405249 2.788405 2.433075 1.395253 0.000000 6 C 1.389826 2.443012 2.830257 2.433081 1.403904 7 H 3.435358 2.159061 1.087980 2.167357 3.417934 8 H 3.877353 3.390332 2.158211 1.089590 2.156324 9 H 3.390334 3.877348 3.417828 2.156322 1.089590 10 H 2.159064 3.435354 3.918213 3.417937 2.167357 11 S 2.508102 2.508058 3.743748 4.633806 4.633864 12 O 3.768946 3.768920 5.038605 6.025973 6.026018 13 O 2.987773 2.987682 3.866944 4.530813 4.530939 14 C 2.437684 1.495913 2.564947 3.805112 4.254754 15 H 3.361256 2.181285 2.754541 4.090318 4.809230 16 H 2.986005 2.180799 3.212639 4.475738 4.909375 17 C 1.495915 2.437677 3.732305 4.254732 3.805110 18 H 2.180805 2.986081 4.310162 4.909448 4.475741 19 H 2.181275 3.361210 4.534843 4.809139 4.090287 6 7 8 9 10 6 C 0.000000 7 H 3.918214 0.000000 8 H 3.417834 2.487599 0.000000 9 H 2.158212 4.314118 2.481644 0.000000 10 H 1.087980 5.006152 4.314120 2.487596 0.000000 11 S 3.743864 4.282124 5.615112 5.615209 4.282309 12 O 5.038690 5.452633 7.005742 7.005822 5.452779 13 O 3.867188 4.389832 5.391975 5.392185 4.390219 14 C 3.732329 2.838590 4.695672 5.338095 4.589188 15 H 4.534936 2.627816 4.802358 5.868766 5.464538 16 H 4.310055 3.384650 5.356820 5.994503 5.104727 17 C 2.564967 4.589152 5.338059 4.695676 2.838635 18 H 3.212599 5.104858 5.994587 5.356797 3.384550 19 H 2.754572 5.464422 5.868645 4.802342 2.627931 11 12 13 14 15 11 S 0.000000 12 O 1.441509 0.000000 13 O 1.445730 2.476849 0.000000 14 C 1.795243 2.690325 2.655509 0.000000 15 H 2.465800 3.194814 2.939435 1.103157 0.000000 16 H 2.448742 2.885197 3.602458 1.104863 1.745298 17 C 1.795257 2.690338 2.655547 2.597356 3.623081 18 H 2.448743 2.885177 3.602479 2.966065 4.052404 19 H 2.465808 3.194847 2.939465 3.623069 4.585322 16 17 18 19 16 H 0.000000 17 C 2.966031 0.000000 18 H 2.917089 1.104862 0.000000 19 H 4.052376 1.103157 1.745300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060193 0.7473493 0.6718124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8863240769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.856217985736E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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= 43 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108641 0.000027842 0.002378016 2 6 0.000107989 -0.000031973 0.002377599 3 6 -0.000565698 0.000045400 0.000260891 4 6 -0.001737876 0.000002242 -0.002693611 5 6 -0.001736096 0.000000427 -0.002691479 6 6 -0.000562824 -0.000046286 0.000263953 7 1 -0.000041556 0.000003994 0.000038057 8 1 -0.000206958 0.000008831 -0.000435071 9 1 -0.000206694 -0.000008348 -0.000434696 10 1 -0.000041085 -0.000004080 0.000038520 11 16 0.002344968 0.000000873 -0.001228189 12 8 -0.000001483 0.000003430 -0.004327128 13 8 0.003084305 0.000002625 -0.000233844 14 6 -0.000141817 -0.000750746 0.002653420 15 1 -0.000027805 0.000053288 0.000415352 16 1 -0.000103139 -0.000292538 0.000274964 17 6 -0.000141854 0.000746701 0.002652992 18 1 -0.000103228 0.000292081 0.000275121 19 1 -0.000027792 -0.000053761 0.000415135 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327128 RMS 0.001216489 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 = 0.005222144 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83584 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684558 0.713354 -0.484182 2 6 0 -0.684437 -0.713001 -0.484764 3 6 0 -1.824385 -1.415115 -0.112287 4 6 0 -2.949223 -0.697912 0.325304 5 6 0 -2.949380 0.697206 0.325772 6 6 0 -1.824675 1.414961 -0.111263 7 1 0 -1.832404 -2.503080 -0.112322 8 1 0 -3.823600 -1.241405 0.682061 9 1 0 -3.823893 1.240261 0.682860 10 1 0 -1.832924 2.502924 -0.110514 11 16 0 1.638259 0.000051 0.138591 12 8 0 3.010465 0.000362 -0.303270 13 8 0 1.374587 -0.000659 1.560097 14 6 0 0.681857 -1.300942 -0.643449 15 1 0 0.786749 -2.291239 -0.168161 16 1 0 0.960824 -1.470795 -1.698878 17 6 0 0.681661 1.301646 -0.642233 18 1 0 0.960659 1.472567 -1.697480 19 1 0 0.786369 2.291498 -0.165976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426355 0.000000 3 C 2.442926 1.389671 0.000000 4 C 2.788485 2.405347 1.403968 0.000000 5 C 2.405349 2.788480 2.432983 1.395118 0.000000 6 C 1.389672 2.442922 2.830076 2.432988 1.403970 7 H 3.435299 2.158918 1.087995 2.167357 3.417806 8 H 3.877472 3.390433 2.158245 1.089585 2.156251 9 H 3.390434 3.877469 3.417794 2.156249 1.089585 10 H 2.158920 3.435296 3.918049 3.417808 2.167357 11 S 2.508411 2.508372 3.749072 4.644029 4.644081 12 O 3.767530 3.767509 5.041411 6.033289 6.033327 13 O 2.988138 2.988054 3.876980 4.550407 4.550523 14 C 2.439230 1.495866 2.564453 3.806163 4.256509 15 H 3.360385 2.180702 2.754766 4.091416 4.809722 16 H 2.992202 2.180644 3.205894 4.470249 4.908068 17 C 1.495868 2.439226 3.733885 4.256487 3.806158 18 H 2.180651 2.992278 4.313701 4.908138 4.470250 19 H 2.180692 3.360343 4.534081 4.809633 4.091381 6 7 8 9 10 6 C 0.000000 7 H 3.918049 0.000000 8 H 3.417798 2.487515 0.000000 9 H 2.158245 4.314041 2.481667 0.000000 10 H 1.087995 5.006005 4.314043 2.487512 0.000000 11 S 3.749175 4.286505 5.627475 5.627562 4.286670 12 O 5.041482 5.455003 7.015504 7.015572 5.455126 13 O 3.877203 4.398168 5.415860 5.416052 4.398522 14 C 3.733907 2.837030 4.696772 5.340281 4.591029 15 H 4.534170 2.628299 4.804200 5.869732 5.463517 16 H 4.313597 3.374151 5.349037 5.992998 5.110614 17 C 2.564468 4.590999 5.340247 4.696771 2.837065 18 H 3.205853 5.110744 5.993079 5.349012 3.374049 19 H 2.754789 5.463408 5.869615 4.804179 2.628398 11 12 13 14 15 11 S 0.000000 12 O 1.441593 0.000000 13 O 1.445753 2.479564 0.000000 14 C 1.794123 2.689150 2.650703 0.000000 15 H 2.463570 3.196029 2.929024 1.103444 0.000000 16 H 2.449204 2.883236 3.599085 1.104808 1.745430 17 C 1.794134 2.689157 2.650737 2.602589 3.625550 18 H 2.449204 2.883212 3.599103 2.980111 4.066362 19 H 2.463576 3.196054 2.929047 3.625538 4.582737 16 17 18 19 16 H 0.000000 17 C 2.980077 0.000000 18 H 2.943362 1.104807 0.000000 19 H 4.066334 1.103445 1.745431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123593 0.7457953 0.6696727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8181971865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.862563301936E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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= 43 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 -0.000007456 0.000019481 0.002169453 2 6 -0.000007978 -0.000022948 0.002169099 3 6 -0.000628163 0.000050809 0.000202009 4 6 -0.001701179 -0.000001039 -0.002579125 5 6 -0.001699668 0.000003407 -0.002577080 6 6 -0.000625811 -0.000051517 0.000204877 7 1 -0.000046889 0.000004506 0.000033553 8 1 -0.000196441 0.000008304 -0.000413358 9 1 -0.000196221 -0.000007875 -0.000412996 10 1 -0.000046506 -0.000004579 0.000033986 11 16 0.002266239 0.000000772 -0.000827486 12 8 -0.000054691 0.000002884 -0.004078441 13 8 0.003577254 0.000002194 0.000038680 14 6 -0.000194094 -0.000566509 0.002416776 15 1 -0.000026705 0.000046352 0.000359041 16 1 -0.000095412 -0.000235418 0.000243091 17 6 -0.000194110 0.000562932 0.002415981 18 1 -0.000095494 0.000234972 0.000243156 19 1 -0.000026674 -0.000046729 0.000358786 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078441 RMS 0.001169384 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 = 0.004581654 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.07998 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684687 0.713364 -0.475167 2 6 0 -0.684568 -0.713024 -0.475751 3 6 0 -1.827137 -1.415005 -0.111571 4 6 0 -2.956549 -0.697851 0.314369 5 6 0 -2.956699 0.697155 0.314845 6 6 0 -1.827418 1.414849 -0.110535 7 1 0 -1.834888 -2.502987 -0.110766 8 1 0 -3.834650 -1.241422 0.661714 9 1 0 -3.834931 1.240298 0.662531 10 1 0 -1.835391 2.502828 -0.108936 11 16 0 1.641845 0.000053 0.137506 12 8 0 3.010280 0.000370 -0.316242 13 8 0 1.386797 -0.000653 1.560588 14 6 0 0.680892 -1.303043 -0.633315 15 1 0 0.785391 -2.289893 -0.150277 16 1 0 0.956342 -1.482040 -1.688154 17 6 0 0.680696 1.303732 -0.632103 18 1 0 0.956173 1.483791 -1.686753 19 1 0 0.785013 2.290133 -0.148106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442816 1.389558 0.000000 4 C 2.788593 2.405498 1.404032 0.000000 5 C 2.405499 2.788589 2.432891 1.395006 0.000000 6 C 1.389559 2.442813 2.829854 2.432895 1.404033 7 H 3.435209 2.158801 1.088010 2.167344 3.417677 8 H 3.877622 3.390583 2.158288 1.089578 2.156200 9 H 3.390583 3.877621 3.417763 2.156198 1.089578 10 H 2.158802 3.435207 3.917843 3.417679 2.167344 11 S 2.509368 2.509334 3.754765 4.654414 4.654461 12 O 3.766483 3.766467 5.044382 6.040549 6.040582 13 O 2.990846 2.990769 3.889201 4.572067 4.572174 14 C 2.440432 1.495804 2.564170 3.807275 4.258154 15 H 3.359499 2.180190 2.755401 4.092995 4.810617 16 H 2.997350 2.180342 3.199666 4.464948 4.906403 17 C 1.495806 2.440429 3.735199 4.258133 3.807268 18 H 2.180349 2.997424 4.316368 4.906469 4.464948 19 H 2.180180 3.359459 4.533509 4.810531 4.092959 6 7 8 9 10 6 C 0.000000 7 H 3.917843 0.000000 8 H 3.417766 2.487431 0.000000 9 H 2.158288 4.313970 2.481720 0.000000 10 H 1.088010 5.005815 4.313971 2.487430 0.000000 11 S 3.754858 4.291214 5.639862 5.639941 4.291362 12 O 5.044442 5.457534 7.025063 7.025122 5.457637 13 O 3.889406 4.408441 5.441599 5.441775 4.408766 14 C 3.735218 2.835856 4.697980 5.342327 4.592527 15 H 4.533593 2.629227 4.806600 5.871140 5.462635 16 H 4.316268 3.364737 5.341664 5.991088 5.115357 17 C 2.564180 4.592501 5.342296 4.697977 2.835882 18 H 3.199625 5.115482 5.991166 5.341639 3.364636 19 H 2.755418 5.462533 5.871028 4.806575 2.629313 11 12 13 14 15 11 S 0.000000 12 O 1.441702 0.000000 13 O 1.445756 2.481570 0.000000 14 C 1.793224 2.688023 2.647212 0.000000 15 H 2.461744 3.197340 2.920508 1.103685 0.000000 16 H 2.449397 2.880684 3.596404 1.104806 1.745542 17 C 1.793233 2.688026 2.647242 2.606775 3.627294 18 H 2.449397 2.880658 3.596419 2.991981 4.078065 19 H 2.461748 3.197358 2.920527 3.627282 4.580026 16 17 18 19 16 H 0.000000 17 C 2.991948 0.000000 18 H 2.965831 1.104806 0.000000 19 H 4.078037 1.103685 1.745542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182122 0.7440061 0.6674724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7335905154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.868626785674E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.20D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088231 0.000013005 0.002004465 2 6 -0.000088657 -0.000015965 0.002004141 3 6 -0.000667207 0.000052521 0.000143314 4 6 -0.001647491 -0.000003418 -0.002473112 5 6 -0.001646199 0.000005547 -0.002471188 6 6 -0.000665247 -0.000053092 0.000145991 7 1 -0.000050862 0.000004655 0.000027078 8 1 -0.000185981 0.000007747 -0.000393052 9 1 -0.000185798 -0.000007361 -0.000392710 10 1 -0.000050547 -0.000004716 0.000027482 11 16 0.002176271 0.000000676 -0.000532458 12 8 -0.000115898 0.000002458 -0.003880893 13 8 0.003905192 0.000001894 0.000222168 14 6 -0.000229609 -0.000437861 0.002245600 15 1 -0.000026370 0.000041262 0.000319157 16 1 -0.000088681 -0.000195354 0.000220256 17 6 -0.000229600 0.000434647 0.002244610 18 1 -0.000088757 0.000194927 0.000220266 19 1 -0.000026327 -0.000041573 0.000318885 ------------------------------------------------------------------- Cartesian Forces: Max 0.003905192 RMS 0.001134594 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 = 0.004115424 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32419 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685120 0.713352 -0.466481 2 6 0 -0.685003 -0.713025 -0.467067 3 6 0 -1.830129 -1.414884 -0.111080 4 6 0 -2.963882 -0.697800 0.303481 5 6 0 -2.964027 0.697114 0.303965 6 6 0 -1.830402 1.414726 -0.110032 7 1 0 -1.837645 -2.502881 -0.109512 8 1 0 -3.845515 -1.241449 0.641615 9 1 0 -3.845785 1.240342 0.642450 10 1 0 -1.838132 2.502719 -0.107662 11 16 0 1.645407 0.000054 0.136799 12 8 0 3.009884 0.000378 -0.329106 13 8 0 1.400344 -0.000647 1.561619 14 6 0 0.679765 -1.304757 -0.623471 15 1 0 0.783978 -2.288504 -0.133619 16 1 0 0.951960 -1.491888 -1.677783 17 6 0 0.679569 1.305433 -0.622263 18 1 0 0.951787 1.493617 -1.676382 19 1 0 0.783602 2.288726 -0.131462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426377 0.000000 3 C 2.442693 1.389478 0.000000 4 C 2.788718 2.405674 1.404089 0.000000 5 C 2.405675 2.788716 2.432801 1.394914 0.000000 6 C 1.389479 2.442690 2.829610 2.432804 1.404090 7 H 3.435098 2.158707 1.088024 2.167323 3.417553 8 H 3.877785 3.390759 2.158334 1.089571 2.156166 9 H 3.390759 3.877785 3.417733 2.156165 1.089571 10 H 2.158708 3.435097 3.917613 3.417554 2.167323 11 S 2.510796 2.510766 3.760697 4.664797 4.664839 12 O 3.765669 3.765656 5.047399 6.047603 6.047631 13 O 2.995354 2.995283 3.903068 4.595150 4.595247 14 C 2.441377 1.495727 2.564028 3.808385 4.259677 15 H 3.358599 2.179731 2.756316 4.094857 4.811750 16 H 3.001727 2.179933 3.193824 4.459799 4.904489 17 C 1.495728 2.441375 3.736311 4.259657 3.808378 18 H 2.179940 3.001798 4.318403 4.904552 4.459798 19 H 2.179721 3.358562 4.533071 4.811668 4.094820 6 7 8 9 10 6 C 0.000000 7 H 3.917613 0.000000 8 H 3.417736 2.487356 0.000000 9 H 2.158334 4.313907 2.481791 0.000000 10 H 1.088023 5.005600 4.313908 2.487355 0.000000 11 S 3.760781 4.296161 5.652114 5.652184 4.296294 12 O 5.047449 5.460134 7.034268 7.034318 5.460221 13 O 3.903257 4.420229 5.468549 5.468710 4.420528 14 C 3.736328 2.834961 4.699213 5.344220 4.593772 15 H 4.533150 2.630484 4.809315 5.872797 5.461863 16 H 4.318308 3.356111 5.334613 5.988900 5.119256 17 C 2.564036 4.593749 5.344191 4.699209 2.834982 18 H 3.193783 5.119376 5.988973 5.334588 3.356012 19 H 2.756329 5.461768 5.872692 4.809290 2.630560 11 12 13 14 15 11 S 0.000000 12 O 1.441827 0.000000 13 O 1.445741 2.483034 0.000000 14 C 1.792486 2.686910 2.644722 0.000000 15 H 2.460219 3.198727 2.913421 1.103890 0.000000 16 H 2.449381 2.877645 3.594241 1.104845 1.745640 17 C 1.792494 2.686909 2.644750 2.610190 3.628506 18 H 2.449380 2.877617 3.594255 3.002252 4.088118 19 H 2.460222 3.198739 2.913438 3.628495 4.577230 16 17 18 19 16 H 0.000000 17 C 3.002219 0.000000 18 H 2.985505 1.104844 0.000000 19 H 4.088091 1.103890 1.745640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236294 0.7420654 0.6652514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6377207261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.874472719473E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-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= 41 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143310 0.000008063 0.001870620 2 6 -0.000143672 -0.000010643 0.001870324 3 6 -0.000688084 0.000052581 0.000089471 4 6 -0.001584318 -0.000005174 -0.002375466 5 6 -0.001583209 0.000007119 -0.002373674 6 6 -0.000686436 -0.000053044 0.000091966 7 1 -0.000053488 0.000004629 0.000020225 8 1 -0.000175783 0.000007206 -0.000374367 9 1 -0.000175628 -0.000006855 -0.000374049 10 1 -0.000053226 -0.000004680 0.000020603 11 16 0.002083575 0.000000587 -0.000317282 12 8 -0.000179397 0.000002129 -0.003721214 13 8 0.004106639 0.000001683 0.000339430 14 6 -0.000252539 -0.000349759 0.002121733 15 1 -0.000026542 0.000037909 0.000291227 16 1 -0.000082753 -0.000167777 0.000204429 17 6 -0.000252512 0.000346831 0.002120662 18 1 -0.000082824 0.000167372 0.000204409 19 1 -0.000026492 -0.000038176 0.000290954 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106639 RMS 0.001105372 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 = 0.003813659 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56844 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685778 0.713324 -0.458080 2 6 0 -0.685662 -0.713008 -0.458667 3 6 0 -1.833286 -1.414757 -0.110804 4 6 0 -2.971146 -0.697758 0.292674 5 6 0 -2.971286 0.697080 0.293166 6 6 0 -1.833552 1.414597 -0.109745 7 1 0 -1.840608 -2.502767 -0.108586 8 1 0 -3.856120 -1.241482 0.621817 9 1 0 -3.856381 1.240391 0.622668 10 1 0 -1.841081 2.502603 -0.106716 11 16 0 1.648922 0.000055 0.136382 12 8 0 3.009261 0.000385 -0.341882 13 8 0 1.414859 -0.000641 1.563021 14 6 0 0.678518 -1.306200 -0.613810 15 1 0 0.782498 -2.287075 -0.117783 16 1 0 0.947699 -1.500768 -1.667622 17 6 0 0.678322 1.306863 -0.612608 18 1 0 0.947522 1.502476 -1.666221 19 1 0 0.782124 2.287281 -0.115641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442562 1.389425 0.000000 4 C 2.788851 2.405864 1.404139 0.000000 5 C 2.405865 2.788850 2.432713 1.394839 0.000000 6 C 1.389426 2.442560 2.829354 2.432715 1.404139 7 H 3.434970 2.158633 1.088037 2.167298 3.417435 8 H 3.877952 3.390949 2.158382 1.089564 2.156146 9 H 3.390950 3.877952 3.417705 2.156145 1.089564 10 H 2.158634 3.434970 3.917370 3.417436 2.167298 11 S 2.512560 2.512532 3.766771 4.675082 4.675120 12 O 3.764983 3.764973 5.050375 6.054365 6.054388 13 O 3.001211 3.001145 3.918145 4.619176 4.619266 14 C 2.442137 1.495638 2.563974 3.809457 4.261081 15 H 3.357682 2.179307 2.757410 4.096857 4.812999 16 H 3.005569 2.179451 3.188254 4.454765 4.902416 17 C 1.495639 2.442136 3.737272 4.261063 3.809450 18 H 2.179457 3.005636 4.320008 4.902475 4.454764 19 H 2.179298 3.357647 4.532713 4.812922 4.096822 6 7 8 9 10 6 C 0.000000 7 H 3.917370 0.000000 8 H 3.417707 2.487291 0.000000 9 H 2.158382 4.313851 2.481873 0.000000 10 H 1.088036 5.005370 4.313851 2.487290 0.000000 11 S 3.766846 4.301272 5.664146 5.664209 4.301391 12 O 5.050418 5.462731 7.043040 7.043083 5.462803 13 O 3.918318 4.433167 5.496250 5.496398 4.433440 14 C 3.737287 2.834258 4.700416 5.345963 4.594835 15 H 4.532786 2.631975 4.812177 5.874562 5.461163 16 H 4.319918 3.348022 5.327799 5.986532 5.122568 17 C 2.563979 4.594815 5.345936 4.700411 2.834275 18 H 3.188215 5.122682 5.986602 5.327775 3.347927 19 H 2.757421 5.461075 5.874464 4.812152 2.632042 11 12 13 14 15 11 S 0.000000 12 O 1.441964 0.000000 13 O 1.445712 2.484104 0.000000 14 C 1.791863 2.685791 2.642967 0.000000 15 H 2.458912 3.200182 2.907363 1.104070 0.000000 16 H 2.449206 2.874210 3.592446 1.104914 1.745729 17 C 1.791869 2.685787 2.642993 2.613063 3.629337 18 H 2.449205 2.874181 3.592459 3.011411 4.097022 19 H 2.458914 3.200191 2.907378 3.629327 4.574356 16 17 18 19 16 H 0.000000 17 C 3.011380 0.000000 18 H 3.003244 1.104913 0.000000 19 H 4.096996 1.104070 1.745730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286714 0.7400346 0.6630353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5345336103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.880135872883E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 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 -0.000180109 0.000004353 0.001759210 2 6 -0.000180422 -0.000006645 0.001758925 3 6 -0.000695346 0.000051982 0.000042437 4 6 -0.001516483 -0.000006472 -0.002285563 5 6 -0.001515522 0.000008274 -0.002283901 6 6 -0.000693942 -0.000052360 0.000044752 7 1 -0.000054946 0.000004532 0.000013814 8 1 -0.000165922 0.000006718 -0.000357304 9 1 -0.000165791 -0.000006394 -0.000357011 10 1 -0.000054726 -0.000004574 0.000014165 11 16 0.001991738 0.000000509 -0.000161229 12 8 -0.000242189 0.000001868 -0.003587815 13 8 0.004215296 0.000001530 0.000409010 14 6 -0.000266379 -0.000290114 0.002030639 15 1 -0.000026980 0.000035880 0.000271695 16 1 -0.000077471 -0.000149018 0.000193609 17 6 -0.000266340 0.000287413 0.002029563 18 1 -0.000077536 0.000148635 0.000193574 19 1 -0.000026929 -0.000036118 0.000271429 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215296 RMS 0.001078299 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 = 0.003629966 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81272 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686598 0.713283 -0.449917 2 6 0 -0.686483 -0.712977 -0.450505 3 6 0 -1.836553 -1.414626 -0.110725 4 6 0 -2.978295 -0.697724 0.281955 5 6 0 -2.978432 0.697055 0.282455 6 6 0 -1.836812 1.414464 -0.109656 7 1 0 -1.843720 -2.502648 -0.107975 8 1 0 -3.866435 -1.241518 0.602319 9 1 0 -3.866687 1.240444 0.603185 10 1 0 -1.844181 2.502482 -0.106085 11 16 0 1.652376 0.000055 0.136185 12 8 0 3.008403 0.000391 -0.354598 13 8 0 1.430070 -0.000636 1.564665 14 6 0 0.677186 -1.307458 -0.604246 15 1 0 0.780943 -2.285602 -0.102452 16 1 0 0.943567 -1.509015 -1.657550 17 6 0 0.676990 1.308108 -0.603049 18 1 0 0.943386 1.510703 -1.656149 19 1 0 0.780572 2.285794 -0.100325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426260 0.000000 3 C 2.442425 1.389396 0.000000 4 C 2.788988 2.406062 1.404180 0.000000 5 C 2.406062 2.788987 2.432627 1.394779 0.000000 6 C 1.389397 2.442424 2.829089 2.432628 1.404181 7 H 3.434831 2.158575 1.088049 2.167269 3.417324 8 H 3.878119 3.391148 2.158430 1.089558 2.156137 9 H 3.391149 3.878120 3.417676 2.156136 1.089558 10 H 2.158576 3.434831 3.917117 3.417325 2.167269 11 S 2.514560 2.514535 3.772918 4.685218 4.685252 12 O 3.764350 3.764343 5.053250 6.060785 6.060806 13 O 3.008073 3.008012 3.934097 4.643809 4.643891 14 C 2.442769 1.495539 2.563968 3.810469 4.262376 15 H 3.356742 2.178906 2.758614 4.098902 4.814280 16 H 3.009057 2.178921 3.182867 4.449818 4.900249 17 C 1.495540 2.442768 3.738123 4.262360 3.810461 18 H 2.178927 3.009120 4.321336 4.900304 4.449816 19 H 2.178897 3.356710 4.532389 4.814208 4.098868 6 7 8 9 10 6 C 0.000000 7 H 3.917118 0.000000 8 H 3.417677 2.487236 0.000000 9 H 2.158430 4.313801 2.481962 0.000000 10 H 1.088049 5.005129 4.313801 2.487235 0.000000 11 S 3.772986 4.306487 5.675920 5.675977 4.306593 12 O 5.053286 5.465265 7.051342 7.051378 5.465325 13 O 3.934256 4.446964 5.524388 5.524523 4.447215 14 C 3.738136 2.833678 4.701557 5.347567 4.595769 15 H 4.532458 2.633627 4.815073 5.876341 5.460497 16 H 4.321251 3.340277 5.321154 5.984061 5.125494 17 C 2.563971 4.595752 5.347543 4.701551 2.833691 18 H 3.182829 5.125601 5.984127 5.321131 3.340187 19 H 2.758623 5.460416 5.876250 4.815049 2.633688 11 12 13 14 15 11 S 0.000000 12 O 1.442108 0.000000 13 O 1.445674 2.484895 0.000000 14 C 1.791320 2.684654 2.641740 0.000000 15 H 2.457758 3.201706 2.902019 1.104232 0.000000 16 H 2.448916 2.870460 3.590899 1.105004 1.745813 17 C 1.791325 2.684648 2.641765 2.615567 3.629898 18 H 2.448915 2.870430 3.590912 3.019834 4.105155 19 H 2.457759 3.201711 2.902034 3.629888 4.571397 16 17 18 19 16 H 0.000000 17 C 3.019805 0.000000 18 H 3.019719 1.105003 0.000000 19 H 4.105130 1.104233 1.745813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333945 0.7379567 0.6608400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4268734821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.885634929764E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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= 41 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 -0.000204070 0.000001596 0.001664219 2 6 -0.000204341 -0.000003664 0.001663952 3 6 -0.000692687 0.000051154 0.000002633 4 6 -0.001446939 -0.000007491 -0.002202507 5 6 -0.001446103 0.000009181 -0.002200974 6 6 -0.000691483 -0.000051465 0.000004778 7 1 -0.000055458 0.000004422 0.000008179 8 1 -0.000156452 0.000006293 -0.000341763 9 1 -0.000156339 -0.000005991 -0.000341492 10 1 -0.000055269 -0.000004455 0.000008504 11 16 0.001902254 0.000000443 -0.000048483 12 8 -0.000302794 0.000001659 -0.003471838 13 8 0.004257607 0.000001415 0.000444885 14 6 -0.000273746 -0.000250000 0.001961530 15 1 -0.000027530 0.000034795 0.000257888 16 1 -0.000072706 -0.000136298 0.000186199 17 6 -0.000273701 0.000247482 0.001960495 18 1 -0.000072766 0.000135937 0.000186160 19 1 -0.000027478 -0.000035014 0.000257635 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257607 RMS 0.001051849 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 = 0.003528484 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05701 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687537 0.713231 -0.441954 2 6 0 -0.687423 -0.712935 -0.442544 3 6 0 -1.839886 -1.414491 -0.110820 4 6 0 -2.985307 -0.697696 0.271321 5 6 0 -2.985439 0.697035 0.271828 6 6 0 -1.840139 1.414328 -0.109741 7 1 0 -1.846934 -2.502524 -0.107649 8 1 0 -3.876449 -1.241556 0.583098 9 1 0 -3.876694 1.240497 0.583979 10 1 0 -1.847384 2.502357 -0.105741 11 16 0 1.655766 0.000056 0.136156 12 8 0 3.007306 0.000397 -0.367278 13 8 0 1.445784 -0.000631 1.566455 14 6 0 0.675792 -1.308594 -0.594712 15 1 0 0.779311 -2.284079 -0.087392 16 1 0 0.939563 -1.516874 -1.647475 17 6 0 0.675597 1.309232 -0.593520 18 1 0 0.939378 1.518542 -1.646075 19 1 0 0.778943 2.284257 -0.085279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426166 0.000000 3 C 2.442286 1.389386 0.000000 4 C 2.789126 2.406263 1.404213 0.000000 5 C 2.406263 2.789125 2.432541 1.394732 0.000000 6 C 1.389386 2.442285 2.828819 2.432542 1.404214 7 H 3.434683 2.158530 1.088061 2.167237 3.417218 8 H 3.878284 3.391352 2.158476 1.089552 2.156136 9 H 3.391352 3.878285 3.417645 2.156136 1.089552 10 H 2.158531 3.434682 3.916858 3.417219 2.167237 11 S 2.516724 2.516702 3.779091 4.695177 4.695208 12 O 3.763718 3.763713 5.055982 6.066840 6.066858 13 O 3.015686 3.015630 3.950680 4.668815 4.668890 14 C 2.443313 1.495433 2.563981 3.811411 4.263573 15 H 3.355775 2.178517 2.759877 4.100930 4.815540 16 H 3.012325 2.178362 3.177597 4.444933 4.898036 17 C 1.495434 2.443312 3.738893 4.263558 3.811404 18 H 2.178367 3.012384 4.322499 4.898088 4.444932 19 H 2.178509 3.355745 4.532070 4.815473 4.100899 6 7 8 9 10 6 C 0.000000 7 H 3.916858 0.000000 8 H 3.417646 2.487188 0.000000 9 H 2.158476 4.313755 2.482054 0.000000 10 H 1.088060 5.004881 4.313756 2.487187 0.000000 11 S 3.779151 4.311758 5.687422 5.687473 4.311854 12 O 5.056011 5.467693 7.059161 7.059192 5.467743 13 O 3.950826 4.461399 5.552751 5.552875 4.461630 14 C 3.738905 2.833169 4.702619 5.349047 4.596613 15 H 4.532133 2.635392 4.817936 5.878074 5.459838 16 H 4.322420 3.332736 5.314623 5.981539 5.128180 17 C 2.563984 4.596599 5.349025 4.702614 2.833179 18 H 3.177562 5.128280 5.981600 5.314602 3.332651 19 H 2.759885 5.459762 5.877990 4.817914 2.635446 11 12 13 14 15 11 S 0.000000 12 O 1.442257 0.000000 13 O 1.445631 2.485493 0.000000 14 C 1.790833 2.683495 2.640890 0.000000 15 H 2.456709 3.203300 2.897159 1.104383 0.000000 16 H 2.448543 2.866458 3.589512 1.105108 1.745893 17 C 1.790838 2.683487 2.640913 2.617827 3.630263 18 H 2.448542 2.866428 3.589524 3.027794 4.112790 19 H 2.456711 3.203302 2.897174 3.630254 4.568337 16 17 18 19 16 H 0.000000 17 C 3.027768 0.000000 18 H 3.035417 1.105108 0.000000 19 H 4.112767 1.104383 1.745893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378457 0.7358614 0.6586750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3167469195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.890980276972E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-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= 41 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 -0.000219039 -0.000000416 0.001581503 2 6 -0.000219281 -0.000001472 0.001581249 3 6 -0.000682908 0.000050262 -0.000030349 4 6 -0.001377541 -0.000008292 -0.002125375 5 6 -0.001376812 0.000009892 -0.002123962 6 6 -0.000681867 -0.000050517 -0.000028367 7 1 -0.000055235 0.000004312 0.000003418 8 1 -0.000147387 0.000005935 -0.000327564 9 1 -0.000147290 -0.000005652 -0.000327317 10 1 -0.000055074 -0.000004339 0.000003718 11 16 0.001815634 0.000000382 0.000032785 12 8 -0.000360339 0.000001493 -0.003367072 13 8 0.004253183 0.000001324 0.000457246 14 6 -0.000276582 -0.000223011 0.001906744 15 1 -0.000028072 0.000034351 0.000247884 16 1 -0.000068387 -0.000127636 0.000181037 17 6 -0.000276535 0.000220644 0.001905776 18 1 -0.000068446 0.000127297 0.000180999 19 1 -0.000028022 -0.000034555 0.000247648 ------------------------------------------------------------------- Cartesian Forces: Max 0.004253183 RMS 0.001025448 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 = 0.003483364 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30130 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688562 0.713171 -0.434158 2 6 0 -0.688449 -0.712883 -0.434749 3 6 0 -1.843255 -1.414354 -0.111067 4 6 0 -2.992167 -0.697674 0.260761 5 6 0 -2.992297 0.697021 0.261275 6 6 0 -1.843504 1.414190 -0.109978 7 1 0 -1.850213 -2.502398 -0.107574 8 1 0 -3.886165 -1.241596 0.564122 9 1 0 -3.886403 1.240552 0.565017 10 1 0 -1.850654 2.502229 -0.105649 11 16 0 1.659089 0.000057 0.136253 12 8 0 3.005971 0.000403 -0.379938 13 8 0 1.461860 -0.000626 1.568320 14 6 0 0.674353 -1.309652 -0.585164 15 1 0 0.777603 -2.282498 -0.072439 16 1 0 0.935681 -1.524517 -1.637332 17 6 0 0.674157 1.310279 -0.583976 18 1 0 0.935493 1.526165 -1.635933 19 1 0 0.777238 2.282663 -0.070341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426055 0.000000 3 C 2.442144 1.389391 0.000000 4 C 2.789264 2.406467 1.404238 0.000000 5 C 2.406467 2.789264 2.432455 1.394695 0.000000 6 C 1.389392 2.442144 2.828544 2.432456 1.404238 7 H 3.434527 2.158495 1.088072 2.167201 3.417117 8 H 3.878446 3.391558 2.158520 1.089547 2.156143 9 H 3.391558 3.878447 3.417612 2.156142 1.089547 10 H 2.158496 3.434527 3.916594 3.417117 2.167201 11 S 2.519001 2.518981 3.785253 4.704946 4.704974 12 O 3.763051 3.763047 5.058540 6.072517 6.072532 13 O 3.023862 3.023810 3.967714 4.694033 4.694102 14 C 2.443799 1.495322 2.563997 3.812279 4.264682 15 H 3.354775 2.178135 2.761171 4.102909 4.816746 16 H 3.015467 2.177786 3.172398 4.440092 4.895809 17 C 1.495322 2.443799 3.739604 4.264668 3.812272 18 H 2.177792 3.015521 4.323576 4.895858 4.440091 19 H 2.178127 3.354748 4.531730 4.816685 4.102880 6 7 8 9 10 6 C 0.000000 7 H 3.916594 0.000000 8 H 3.417612 2.487147 0.000000 9 H 2.158519 4.313714 2.482148 0.000000 10 H 1.088072 5.004628 4.313714 2.487147 0.000000 11 S 3.785308 4.317051 5.698650 5.698697 4.317137 12 O 5.058564 5.469983 7.066495 7.066521 5.470025 13 O 3.967848 4.476306 5.581200 5.581313 4.476517 14 C 3.739614 2.832696 4.703596 5.350416 4.597394 15 H 4.531789 2.637235 4.820729 5.879727 5.459162 16 H 4.323503 3.325299 5.308168 5.979000 5.130731 17 C 2.563999 4.597381 5.350396 4.703590 2.832704 18 H 3.172365 5.130824 5.979058 5.308148 3.325219 19 H 2.761178 5.459093 5.879649 4.820708 2.637284 11 12 13 14 15 11 S 0.000000 12 O 1.442409 0.000000 13 O 1.445584 2.485957 0.000000 14 C 1.790387 2.682313 2.640305 0.000000 15 H 2.455734 3.204967 2.892618 1.104526 0.000000 16 H 2.448111 2.862258 3.588218 1.105223 1.745971 17 C 1.790392 2.682305 2.640327 2.619931 3.630485 18 H 2.448110 2.862229 3.588229 3.035485 4.120116 19 H 2.455735 3.204967 2.892633 3.630476 4.565162 16 17 18 19 16 H 0.000000 17 C 3.035460 0.000000 18 H 3.050682 1.105222 0.000000 19 H 4.120095 1.104526 1.745971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420625 0.7337686 0.6565464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2055554178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.896178127144E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 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 -0.000227734 -0.000001855 0.001508153 2 6 -0.000227946 0.000000111 0.001507909 3 6 -0.000668124 0.000049361 -0.000057254 4 6 -0.001309397 -0.000008925 -0.002053274 5 6 -0.001308758 0.000010451 -0.002051975 6 6 -0.000667219 -0.000049569 -0.000055426 7 1 -0.000054464 0.000004211 -0.000000504 8 1 -0.000138738 0.000005638 -0.000314528 9 1 -0.000138655 -0.000005369 -0.000314301 10 1 -0.000054324 -0.000004232 -0.000000227 11 16 0.001732075 0.000000332 0.000091202 12 8 -0.000414385 0.000001356 -0.003269319 13 8 0.004216154 0.000001246 0.000453363 14 6 -0.000276258 -0.000204705 0.001861010 15 1 -0.000028541 0.000034337 0.000240335 16 1 -0.000064462 -0.000121638 0.000177317 17 6 -0.000276216 0.000202467 0.001860118 18 1 -0.000064516 0.000121318 0.000177284 19 1 -0.000028492 -0.000034532 0.000240116 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216154 RMS 0.000998950 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 = 0.003478978 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54560 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689650 0.713104 -0.426502 2 6 0 -0.689538 -0.712825 -0.427095 3 6 0 -1.846638 -1.414216 -0.111445 4 6 0 -2.998871 -0.697656 0.250264 5 6 0 -2.998998 0.697011 0.250785 6 6 0 -1.846881 1.414050 -0.110346 7 1 0 -1.853528 -2.502270 -0.107716 8 1 0 -3.895591 -1.241636 0.545358 9 1 0 -3.895822 1.240607 0.546267 10 1 0 -1.853960 2.502100 -0.105774 11 16 0 1.662344 0.000058 0.136448 12 8 0 3.004398 0.000408 -0.392587 13 8 0 1.478202 -0.000622 1.570208 14 6 0 0.672880 -1.310663 -0.575569 15 1 0 0.775823 -2.280854 -0.057482 16 1 0 0.931915 -1.532062 -1.627077 17 6 0 0.672685 1.311278 -0.574386 18 1 0 0.931724 1.533691 -1.625678 19 1 0 0.775461 2.281005 -0.055397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442001 1.389411 0.000000 4 C 2.789401 2.406670 1.404255 0.000000 5 C 2.406670 2.789401 2.432369 1.394667 0.000000 6 C 1.389411 2.442001 2.828266 2.432370 1.404255 7 H 3.434366 2.158469 1.088083 2.167162 3.417019 8 H 3.878605 3.391766 2.158560 1.089541 2.156155 9 H 3.391766 3.878606 3.417576 2.156155 1.089541 10 H 2.158469 3.434366 3.916326 3.417020 2.167162 11 S 2.521354 2.521335 3.791381 4.714518 4.714543 12 O 3.762323 3.762321 5.060904 6.077811 6.077824 13 O 3.032464 3.032416 3.985067 4.719353 4.719415 14 C 2.444247 1.495205 2.564002 3.813074 4.265712 15 H 3.353740 2.177754 2.762476 4.104819 4.817881 16 H 3.018547 2.177204 3.167236 4.435282 4.893588 17 C 1.495206 2.444247 3.740270 4.265700 3.813068 18 H 2.177209 3.018597 4.324621 4.893633 4.435281 19 H 2.177747 3.353715 4.531357 4.817825 4.104793 6 7 8 9 10 6 C 0.000000 7 H 3.916327 0.000000 8 H 3.417576 2.487112 0.000000 9 H 2.158560 4.313674 2.482243 0.000000 10 H 1.088083 5.004370 4.313675 2.487111 0.000000 11 S 3.791430 4.322339 5.709610 5.709652 4.322416 12 O 5.060924 5.472110 7.073348 7.073371 5.472145 13 O 3.985189 4.491558 5.609642 5.609745 4.491751 14 C 3.740279 2.832235 4.704484 5.351685 4.598129 15 H 4.531411 2.639135 4.823432 5.881281 5.458456 16 H 4.324553 3.317899 5.301758 5.976468 5.133218 17 C 2.564003 4.598117 5.351667 4.704479 2.832241 18 H 3.167206 5.133305 5.976521 5.301740 3.317825 19 H 2.762482 5.458392 5.881210 4.823413 2.639181 11 12 13 14 15 11 S 0.000000 12 O 1.442563 0.000000 13 O 1.445536 2.486331 0.000000 14 C 1.789970 2.681112 2.639907 0.000000 15 H 2.454808 3.206711 2.888281 1.104664 0.000000 16 H 2.447639 2.857903 3.586972 1.105344 1.746048 17 C 1.789974 2.681103 2.639928 2.621941 3.630597 18 H 2.447637 2.857875 3.586982 3.043037 4.127263 19 H 2.454809 3.206709 2.888296 3.630589 4.561859 16 17 18 19 16 H 0.000000 17 C 3.043015 0.000000 18 H 3.065753 1.105344 0.000000 19 H 4.127243 1.104665 1.746048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460747 0.7316920 0.6544576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0942736612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901232606983E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-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= 41 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 -0.000232040 -0.000002862 0.001442083 2 6 -0.000232229 0.000001239 0.001441851 3 6 -0.000649922 0.000048463 -0.000078917 4 6 -0.001243140 -0.000009443 -0.001985421 5 6 -0.001242579 0.000010907 -0.001984227 6 6 -0.000649134 -0.000048634 -0.000077237 7 1 -0.000053291 0.000004116 -0.000003675 8 1 -0.000130498 0.000005391 -0.000302480 9 1 -0.000130426 -0.000005136 -0.000302273 10 1 -0.000053170 -0.000004134 -0.000003420 11 16 0.001651621 0.000000287 0.000133023 12 8 -0.000464723 0.000001245 -0.003175850 13 8 0.004156546 0.000001176 0.000438378 14 6 -0.000273739 -0.000192048 0.001820788 15 1 -0.000028901 0.000034608 0.000234320 16 1 -0.000060884 -0.000117344 0.000174494 17 6 -0.000273700 0.000189921 0.001819979 18 1 -0.000060934 0.000117042 0.000174468 19 1 -0.000028855 -0.000034795 0.000234117 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156546 RMS 0.000972381 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 = 0.003505794 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78991 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690785 0.713032 -0.418965 2 6 0 -0.690674 -0.712761 -0.419558 3 6 0 -1.850016 -1.414075 -0.111936 4 6 0 -3.005417 -0.697642 0.239821 5 6 0 -3.005541 0.697004 0.240348 6 6 0 -1.850255 1.413909 -0.110828 7 1 0 -1.856856 -2.502140 -0.108041 8 1 0 -3.904735 -1.241676 0.526777 9 1 0 -3.904961 1.240661 0.527697 10 1 0 -1.857281 2.501969 -0.106083 11 16 0 1.665531 0.000058 0.136718 12 8 0 3.002589 0.000413 -0.405231 13 8 0 1.494737 -0.000617 1.572082 14 6 0 0.671384 -1.311645 -0.565907 15 1 0 0.773976 -2.279139 -0.042446 16 1 0 0.928257 -1.539587 -1.616680 17 6 0 0.671189 1.312249 -0.564728 18 1 0 0.928062 1.541198 -1.615282 19 1 0 0.773616 2.279278 -0.040374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441858 1.389441 0.000000 4 C 2.789538 2.406874 1.404265 0.000000 5 C 2.406874 2.789538 2.432283 1.394647 0.000000 6 C 1.389442 2.441858 2.827985 2.432283 1.404265 7 H 3.434200 2.158449 1.088093 2.167120 3.416925 8 H 3.878761 3.391975 2.158598 1.089537 2.156172 9 H 3.391975 3.878762 3.417537 2.156171 1.089537 10 H 2.158449 3.434200 3.916056 3.416925 2.167120 11 S 2.523755 2.523739 3.797456 4.723894 4.723916 12 O 3.761519 3.761517 5.063060 6.082722 6.082733 13 O 3.041392 3.041348 4.002643 4.744697 4.744754 14 C 2.444671 1.495086 2.563989 3.813799 4.266673 15 H 3.352668 2.177373 2.763783 4.106655 4.818936 16 H 3.021608 2.176621 3.162090 4.430492 4.891386 17 C 1.495086 2.444670 3.740901 4.266661 3.813793 18 H 2.176626 3.021654 4.325669 4.891428 4.430492 19 H 2.177367 3.352644 4.530940 4.818885 4.106631 6 7 8 9 10 6 C 0.000000 7 H 3.916056 0.000000 8 H 3.417537 2.487081 0.000000 9 H 2.158598 4.313637 2.482338 0.000000 10 H 1.088093 5.004110 4.313637 2.487080 0.000000 11 S 3.797500 4.327600 5.720308 5.720345 4.327669 12 O 5.063077 5.474057 7.079729 7.079748 5.474086 13 O 4.002755 4.507062 5.638014 5.638107 4.507239 14 C 3.740910 2.831770 4.705286 5.352866 4.598830 15 H 4.530990 2.641081 4.826042 5.882730 5.457707 16 H 4.325605 3.310492 5.295373 5.973955 5.135689 17 C 2.563989 4.598820 5.352850 4.705281 2.831775 18 H 3.162061 5.135770 5.974005 5.295357 3.310423 19 H 2.763788 5.457648 5.882665 4.826024 2.641122 11 12 13 14 15 11 S 0.000000 12 O 1.442717 0.000000 13 O 1.445490 2.486641 0.000000 14 C 1.789574 2.679894 2.639640 0.000000 15 H 2.453918 3.208534 2.884070 1.104799 0.000000 16 H 2.447138 2.853430 3.585739 1.105470 1.746125 17 C 1.789578 2.679885 2.639660 2.623895 3.630622 18 H 2.447136 2.853402 3.585750 3.050539 4.134312 19 H 2.453919 3.208531 2.884085 3.630615 4.558418 16 17 18 19 16 H 0.000000 17 C 3.050518 0.000000 18 H 3.080786 1.105470 0.000000 19 H 4.134294 1.104800 1.746124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499053 0.7296406 0.6524105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9835774392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.906146793627E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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=1.47D-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= 41 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 -0.000233286 -0.000003527 0.001381776 2 6 -0.000233458 0.000002007 0.001381558 3 6 -0.000629438 0.000047571 -0.000096168 4 6 -0.001179121 -0.000009854 -0.001921129 5 6 -0.001178629 0.000011266 -0.001920039 6 6 -0.000628751 -0.000047712 -0.000094622 7 1 -0.000051836 0.000004029 -0.000006202 8 1 -0.000122656 0.000005187 -0.000291269 9 1 -0.000122594 -0.000004943 -0.000291080 10 1 -0.000051730 -0.000004042 -0.000005968 11 16 0.001574253 0.000000251 0.000162762 12 8 -0.000511291 0.000001151 -0.003084960 13 8 0.004081410 0.000001112 0.000415914 14 6 -0.000269702 -0.000182996 0.001783757 15 1 -0.000029139 0.000035063 0.000229219 16 1 -0.000057611 -0.000114108 0.000172205 17 6 -0.000269665 0.000180968 0.001783028 18 1 -0.000057659 0.000113823 0.000172186 19 1 -0.000029097 -0.000035246 0.000229033 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081410 RMS 0.000945824 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 = 0.003555391 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03421 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691954 0.712956 -0.411527 2 6 0 -0.691843 -0.712693 -0.412122 3 6 0 -1.853377 -1.413934 -0.112524 4 6 0 -3.011805 -0.697632 0.229421 5 6 0 -3.011926 0.697001 0.229954 6 6 0 -1.853613 1.413767 -0.111408 7 1 0 -1.860182 -2.502009 -0.108522 8 1 0 -3.913609 -1.241717 0.508349 9 1 0 -3.913830 1.240716 0.509282 10 1 0 -1.860600 2.501837 -0.106550 11 16 0 1.668652 0.000059 0.137046 12 8 0 3.000547 0.000417 -0.417870 13 8 0 1.511417 -0.000613 1.573912 14 6 0 0.669869 -1.312614 -0.556167 15 1 0 0.772066 -2.277351 -0.027286 16 1 0 0.924699 -1.547145 -1.606122 17 6 0 0.669675 1.313207 -0.554992 18 1 0 0.924501 1.548738 -1.604724 19 1 0 0.771708 2.277476 -0.025225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425649 0.000000 3 C 2.441714 1.389482 0.000000 4 C 2.789674 2.407078 1.404268 0.000000 5 C 2.407078 2.789674 2.432196 1.394633 0.000000 6 C 1.389482 2.441714 2.827702 2.432196 1.404268 7 H 3.434031 2.158435 1.088104 2.167076 3.416833 8 H 3.878915 3.392183 2.158633 1.089532 2.156192 9 H 3.392183 3.878916 3.417495 2.156192 1.089532 10 H 2.158435 3.434031 3.915783 3.416834 2.167076 11 S 2.526186 2.526171 3.803466 4.733073 4.733093 12 O 3.760627 3.760626 5.064999 6.087252 6.087260 13 O 3.050572 3.050532 4.020371 4.770013 4.770065 14 C 2.445080 1.494964 2.563954 3.814456 4.267570 15 H 3.351556 2.176989 2.765087 4.108416 4.819910 16 H 3.024679 2.176042 3.156943 4.425715 4.889211 17 C 1.494964 2.445080 3.741506 4.267560 3.814451 18 H 2.176046 3.024722 4.326742 4.889250 4.425715 19 H 2.176984 3.351534 4.530475 4.819863 4.108394 6 7 8 9 10 6 C 0.000000 7 H 3.915783 0.000000 8 H 3.417496 2.487053 0.000000 9 H 2.158633 4.313600 2.482432 0.000000 10 H 1.088104 5.003847 4.313600 2.487053 0.000000 11 S 3.803505 4.332818 5.730751 5.730785 4.332881 12 O 5.065012 5.475812 7.085643 7.085659 5.475836 13 O 4.020473 4.522748 5.666275 5.666360 4.522909 14 C 3.741514 2.831291 4.706007 5.353968 4.599507 15 H 4.530520 2.643066 4.828560 5.884073 5.456908 16 H 4.326684 3.303049 5.288999 5.971471 5.138177 17 C 2.563954 4.599498 5.353954 4.706002 2.831295 18 H 3.156917 5.138252 5.971518 5.288983 3.302985 19 H 2.765091 5.456854 5.884013 4.828544 2.643104 11 12 13 14 15 11 S 0.000000 12 O 1.442871 0.000000 13 O 1.445444 2.486907 0.000000 14 C 1.789195 2.678663 2.639466 0.000000 15 H 2.453052 3.210438 2.879932 1.104933 0.000000 16 H 2.446618 2.848866 3.584497 1.105600 1.746202 17 C 1.789198 2.678654 2.639485 2.625821 3.630573 18 H 2.446617 2.848840 3.584507 3.058046 4.141317 19 H 2.453053 3.210435 2.879947 3.630566 4.554827 16 17 18 19 16 H 0.000000 17 C 3.058027 0.000000 18 H 3.095884 1.105599 0.000000 19 H 4.141300 1.104933 1.746202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535724 0.7276203 0.6504063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8739337953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.910923226983E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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= 41 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 -0.000232399 -0.000003928 0.001326102 2 6 -0.000232549 0.000002497 0.001325898 3 6 -0.000607512 0.000046686 -0.000109745 4 6 -0.001117495 -0.000010184 -0.001859838 5 6 -0.001117063 0.000011548 -0.001858838 6 6 -0.000606909 -0.000046797 -0.000108331 7 1 -0.000050186 0.000003946 -0.000008190 8 1 -0.000115193 0.000005017 -0.000280760 9 1 -0.000115139 -0.000004784 -0.000280589 10 1 -0.000050095 -0.000003957 -0.000007975 11 16 0.001499903 0.000000219 0.000183667 12 8 -0.000554127 0.000001071 -0.002995620 13 8 0.003995688 0.000001051 0.000388515 14 6 -0.000264611 -0.000176189 0.001748425 15 1 -0.000029255 0.000035635 0.000224632 16 1 -0.000054608 -0.000111501 0.000170213 17 6 -0.000264580 0.000174249 0.001747774 18 1 -0.000054654 0.000111232 0.000170202 19 1 -0.000029215 -0.000035812 0.000224460 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995688 RMS 0.000919366 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 = 0.003627247 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27851 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693148 0.712876 -0.404177 2 6 0 -0.693039 -0.712621 -0.404772 3 6 0 -1.856712 -1.413792 -0.113195 4 6 0 -3.018036 -0.697624 0.219058 5 6 0 -3.018155 0.697001 0.219595 6 6 0 -1.856945 1.413625 -0.112072 7 1 0 -1.863491 -2.501877 -0.109136 8 1 0 -3.922222 -1.241756 0.490054 9 1 0 -3.922438 1.240769 0.490998 10 1 0 -1.863903 2.501705 -0.107150 11 16 0 1.671707 0.000059 0.137419 12 8 0 2.998275 0.000422 -0.430505 13 8 0 1.528203 -0.000608 1.575679 14 6 0 0.668342 -1.313576 -0.546340 15 1 0 0.770099 -2.275483 -0.011973 16 1 0 0.921232 -1.554768 -1.595394 17 6 0 0.668147 1.314158 -0.545169 18 1 0 0.921031 1.556344 -1.593995 19 1 0 0.769743 2.275595 -0.009923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425497 0.000000 3 C 2.441571 1.389530 0.000000 4 C 2.789809 2.407281 1.404265 0.000000 5 C 2.407280 2.789809 2.432108 1.394625 0.000000 6 C 1.389531 2.441571 2.827417 2.432108 1.404265 7 H 3.433859 2.158425 1.088114 2.167029 3.416744 8 H 3.879066 3.392392 2.158666 1.089528 2.156216 9 H 3.392392 3.879067 3.417451 2.156215 1.089528 10 H 2.158425 3.433860 3.915508 3.416744 2.167029 11 S 2.528631 2.528618 3.809400 4.742058 4.742076 12 O 3.759640 3.759639 5.066714 6.091403 6.091410 13 O 3.059949 3.059912 4.038197 4.795262 4.795309 14 C 2.445480 1.494839 2.563895 3.815050 4.268411 15 H 3.350404 2.176603 2.766386 4.110107 4.820804 16 H 3.027777 2.175468 3.151787 4.420946 4.887067 17 C 1.494839 2.445480 3.742089 4.268402 3.815045 18 H 2.175472 3.027816 4.327855 4.887103 4.420946 19 H 2.176598 3.350384 4.529957 4.820761 4.110086 6 7 8 9 10 6 C 0.000000 7 H 3.915509 0.000000 8 H 3.417451 2.487028 0.000000 9 H 2.158665 4.313564 2.482526 0.000000 10 H 1.088114 5.003583 4.313564 2.487028 0.000000 11 S 3.809435 4.337983 5.740949 5.740979 4.338039 12 O 5.066725 5.477366 7.091101 7.091114 5.477385 13 O 4.038290 4.538561 5.694397 5.694475 4.538707 14 C 3.742096 2.830792 4.706649 5.354999 4.600165 15 H 4.529999 2.645088 4.830993 5.885313 5.456056 16 H 4.327801 3.295552 5.282624 5.969020 5.140702 17 C 2.563895 4.600157 5.354986 4.706645 2.830796 18 H 3.151763 5.140771 5.969064 5.282610 3.295492 19 H 2.766391 5.456007 5.885259 4.830979 2.645122 11 12 13 14 15 11 S 0.000000 12 O 1.443024 0.000000 13 O 1.445401 2.487144 0.000000 14 C 1.788828 2.677423 2.639358 0.000000 15 H 2.452205 3.212426 2.875833 1.105065 0.000000 16 H 2.446087 2.844238 3.583228 1.105731 1.746280 17 C 1.788831 2.677414 2.639375 2.627734 3.630457 18 H 2.446085 2.844213 3.583237 3.065595 4.148310 19 H 2.452205 3.212422 2.875847 3.630451 4.551079 16 17 18 19 16 H 0.000000 17 C 3.065577 0.000000 18 H 3.111112 1.105731 0.000000 19 H 4.148295 1.105066 1.746280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570907 0.7256350 0.6484454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7656646637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.915564164448E-01 A.U. after 13 cycles NFock= 12 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=1.40D-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= 41 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 -0.000230007 -0.000004130 0.001274201 2 6 -0.000230142 0.000002780 0.001274009 3 6 -0.000584749 0.000045805 -0.000120299 4 6 -0.001058298 -0.000010451 -0.001801074 5 6 -0.001057918 0.000011773 -0.001800161 6 6 -0.000584224 -0.000045893 -0.000119007 7 1 -0.000048410 0.000003868 -0.000009734 8 1 -0.000108087 0.000004876 -0.000270844 9 1 -0.000108041 -0.000004651 -0.000270687 10 1 -0.000048330 -0.000003875 -0.000009537 11 16 0.001428474 0.000000188 0.000198077 12 8 -0.000593327 0.000001007 -0.002907254 13 8 0.003902832 0.000000992 0.000357975 14 6 -0.000258797 -0.000170738 0.001713873 15 1 -0.000029256 0.000036273 0.000220300 16 1 -0.000051843 -0.000109245 0.000168366 17 6 -0.000258771 0.000168878 0.001713294 18 1 -0.000051886 0.000108990 0.000168361 19 1 -0.000029219 -0.000036447 0.000220141 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902832 RMS 0.000893085 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 = 0.003716413 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52282 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694362 0.712794 -0.396901 2 6 0 -0.694253 -0.712546 -0.397498 3 6 0 -1.860014 -1.413650 -0.113940 4 6 0 -3.024112 -0.697619 0.208723 5 6 0 -3.024229 0.697004 0.209266 6 6 0 -1.860243 1.413482 -0.112810 7 1 0 -1.866773 -2.501745 -0.109861 8 1 0 -3.930582 -1.241795 0.471871 9 1 0 -3.930795 1.240823 0.472825 10 1 0 -1.867179 2.501572 -0.107862 11 16 0 1.674698 0.000060 0.137829 12 8 0 2.995775 0.000426 -0.443131 13 8 0 1.545070 -0.000604 1.577365 14 6 0 0.666804 -1.314537 -0.536424 15 1 0 0.768080 -2.273533 0.003510 16 1 0 0.917850 -1.562475 -1.584487 17 6 0 0.666610 1.315109 -0.535256 18 1 0 0.917645 1.564034 -1.583087 19 1 0 0.767727 2.273632 0.005549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425340 0.000000 3 C 2.441429 1.389586 0.000000 4 C 2.789943 2.407482 1.404257 0.000000 5 C 2.407482 2.789943 2.432019 1.394622 0.000000 6 C 1.389587 2.441429 2.827132 2.432020 1.404257 7 H 3.433686 2.158419 1.088124 2.166980 3.416656 8 H 3.879215 3.392600 2.158695 1.089524 2.156242 9 H 3.392600 3.879215 3.417404 2.156241 1.089524 10 H 2.158419 3.433686 3.915233 3.416657 2.166980 11 S 2.531081 2.531069 3.815252 4.750852 4.750869 12 O 3.758552 3.758552 5.068201 6.095180 6.095186 13 O 3.069481 3.069448 4.056082 4.820418 4.820461 14 C 2.445876 1.494714 2.563811 3.815586 4.269201 15 H 3.349211 2.176214 2.767683 4.111732 4.821622 16 H 3.030914 2.174903 3.146615 4.416181 4.884955 17 C 1.494714 2.445876 3.742654 4.269193 3.815581 18 H 2.174906 3.030950 4.329017 4.884989 4.416181 19 H 2.176209 3.349193 4.529387 4.821582 4.111714 6 7 8 9 10 6 C 0.000000 7 H 3.915233 0.000000 8 H 3.417404 2.487005 0.000000 9 H 2.158695 4.313528 2.482618 0.000000 10 H 1.088124 5.003318 4.313528 2.487005 0.000000 11 S 3.815284 4.343086 5.750909 5.750936 4.343135 12 O 5.068210 5.478713 7.096109 7.096120 5.478728 13 O 4.056166 4.554460 5.722363 5.722433 4.554593 14 C 3.742660 2.830271 4.707219 5.355965 4.600807 15 H 4.529425 2.647146 4.833350 5.886457 5.455147 16 H 4.328967 3.287990 5.276244 5.966605 5.143276 17 C 2.563811 4.600800 5.355954 4.707215 2.830274 18 H 3.146593 5.143340 5.966645 5.276231 3.287935 19 H 2.767688 5.455102 5.886408 4.833337 2.647178 11 12 13 14 15 11 S 0.000000 12 O 1.443176 0.000000 13 O 1.445361 2.487358 0.000000 14 C 1.788471 2.676179 2.639294 0.000000 15 H 2.451372 3.214499 2.871748 1.105197 0.000000 16 H 2.445548 2.839564 3.581920 1.105863 1.746360 17 C 1.788474 2.676170 2.639310 2.629645 3.630278 18 H 2.445546 2.839541 3.581929 3.073206 4.155308 19 H 2.451372 3.214495 2.871762 3.630272 4.547166 16 17 18 19 16 H 0.000000 17 C 3.073190 0.000000 18 H 3.126510 1.105863 0.000000 19 H 4.155294 1.105198 1.746359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604716 0.7236871 0.6465277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6589912375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.920071711402E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 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 -0.000226553 -0.000004193 0.001225410 2 6 -0.000226671 0.000002914 0.001225232 3 6 -0.000561600 0.000044932 -0.000128375 4 6 -0.001001489 -0.000010684 -0.001744458 5 6 -0.001001153 0.000011967 -0.001743622 6 6 -0.000561140 -0.000044997 -0.000127196 7 1 -0.000046557 0.000003791 -0.000010916 8 1 -0.000101318 0.000004757 -0.000261426 9 1 -0.000101278 -0.000004540 -0.000261284 10 1 -0.000046488 -0.000003797 -0.000010736 11 16 0.001359859 0.000000161 0.000207671 12 8 -0.000629032 0.000000952 -0.002819571 13 8 0.003805257 0.000000935 0.000325569 14 6 -0.000252492 -0.000166068 0.001679547 15 1 -0.000029152 0.000036946 0.000216064 16 1 -0.000049283 -0.000107164 0.000166568 17 6 -0.000252471 0.000164281 0.001679036 18 1 -0.000049323 0.000106922 0.000166570 19 1 -0.000029118 -0.000037116 0.000215918 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805257 RMS 0.000867041 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 = 0.003821042 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76712 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695590 0.712709 -0.389691 2 6 0 -0.695482 -0.712469 -0.390289 3 6 0 -1.863277 -1.413507 -0.114748 4 6 0 -3.030037 -0.697616 0.198413 5 6 0 -3.030152 0.697008 0.198961 6 6 0 -1.863503 1.413339 -0.113611 7 1 0 -1.870021 -2.501613 -0.110682 8 1 0 -3.938699 -1.241834 0.453785 9 1 0 -3.938907 1.240875 0.454749 10 1 0 -1.870423 2.501439 -0.108671 11 16 0 1.677625 0.000060 0.138267 12 8 0 2.993049 0.000430 -0.455745 13 8 0 1.561996 -0.000600 1.578959 14 6 0 0.665259 -1.315499 -0.526418 15 1 0 0.766014 -2.271499 0.019170 16 1 0 0.914547 -1.570277 -1.573400 17 6 0 0.665065 1.316061 -0.525253 18 1 0 0.914339 1.571820 -1.571999 19 1 0 0.765663 2.271584 0.021199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425178 0.000000 3 C 2.441287 1.389649 0.000000 4 C 2.790076 2.407683 1.404243 0.000000 5 C 2.407683 2.790076 2.431930 1.394624 0.000000 6 C 1.389649 2.441287 2.826846 2.431931 1.404244 7 H 3.433511 2.158416 1.088134 2.166929 3.416571 8 H 3.879361 3.392808 2.158721 1.089521 2.156270 9 H 3.392808 3.879362 3.417355 2.156270 1.089521 10 H 2.158416 3.433511 3.914958 3.416571 2.166929 11 S 2.533527 2.533516 3.821017 4.759458 4.759473 12 O 3.757361 3.757362 5.069458 6.098586 6.098591 13 O 3.079138 3.079107 4.073996 4.845462 4.845501 14 C 2.446269 1.494587 2.563702 3.816067 4.269944 15 H 3.347977 2.175822 2.768981 4.113300 4.822368 16 H 3.034095 2.174346 3.141424 4.411417 4.882877 17 C 1.494587 2.446269 3.743203 4.269936 3.816063 18 H 2.174349 3.034128 4.330231 4.882908 4.411417 19 H 2.175818 3.347960 4.528764 4.822332 4.113284 6 7 8 9 10 6 C 0.000000 7 H 3.914958 0.000000 8 H 3.417355 2.486985 0.000000 9 H 2.158721 4.313492 2.482709 0.000000 10 H 1.088134 5.003052 4.313492 2.486985 0.000000 11 S 3.821046 4.348118 5.760637 5.760661 4.348163 12 O 5.069464 5.479849 7.100675 7.100685 5.479860 13 O 4.074072 4.570415 5.750158 5.750221 4.570535 14 C 3.743208 2.829725 4.707722 5.356872 4.601436 15 H 4.528799 2.649245 4.835641 5.887511 5.454180 16 H 4.330186 3.280358 5.269852 5.964225 5.145907 17 C 2.563702 4.601430 5.356862 4.707718 2.829728 18 H 3.141404 5.145965 5.964262 5.269841 3.280307 19 H 2.768985 5.454139 5.887466 4.835629 2.649273 11 12 13 14 15 11 S 0.000000 12 O 1.443327 0.000000 13 O 1.445324 2.487556 0.000000 14 C 1.788124 2.674934 2.639263 0.000000 15 H 2.450550 3.216658 2.867665 1.105329 0.000000 16 H 2.445006 2.834863 3.580564 1.105996 1.746440 17 C 1.788126 2.674926 2.639278 2.631560 3.630037 18 H 2.445004 2.834841 3.580572 3.080891 4.162321 19 H 2.450551 3.216654 2.867678 3.630031 4.543083 16 17 18 19 16 H 0.000000 17 C 3.080877 0.000000 18 H 3.142098 1.105996 0.000000 19 H 4.162308 1.105330 1.746440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637244 0.7217780 0.6446530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5540651524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924447889263E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 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 -0.000222389 -0.000004070 0.001179223 2 6 -0.000222496 0.000002856 0.001179056 3 6 -0.000538272 0.000044062 -0.000134450 4 6 -0.000947045 -0.000010804 -0.001689673 5 6 -0.000946750 0.000012051 -0.001688913 6 6 -0.000537872 -0.000044109 -0.000133376 7 1 -0.000044662 0.000003718 -0.000011803 8 1 -0.000094863 0.000004655 -0.000252428 9 1 -0.000094829 -0.000004447 -0.000252299 10 1 -0.000044602 -0.000003721 -0.000011639 11 16 0.001293929 0.000000139 0.000213691 12 8 -0.000661398 0.000000905 -0.002732465 13 8 0.003704660 0.000000880 0.000292188 14 6 -0.000245851 -0.000161816 0.001645140 15 1 -0.000028957 0.000037629 0.000211830 16 1 -0.000046904 -0.000105147 0.000164761 17 6 -0.000245834 0.000160098 0.001644691 18 1 -0.000046942 0.000104917 0.000164770 19 1 -0.000028925 -0.000037796 0.000211695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704660 RMS 0.000841280 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 = 0.003939378 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01142 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696829 0.712623 -0.382540 2 6 0 -0.696721 -0.712390 -0.383139 3 6 0 -1.866497 -1.413365 -0.115612 4 6 0 -3.035811 -0.697614 0.188122 5 6 0 -3.035925 0.697014 0.188675 6 6 0 -1.866721 1.413196 -0.114469 7 1 0 -1.873229 -2.501480 -0.111584 8 1 0 -3.946577 -1.241872 0.435783 9 1 0 -3.946783 1.240927 0.436755 10 1 0 -1.873626 2.501307 -0.109561 11 16 0 1.680489 0.000060 0.138729 12 8 0 2.990101 0.000434 -0.468344 13 8 0 1.578968 -0.000596 1.580450 14 6 0 0.663708 -1.316465 -0.516321 15 1 0 0.763906 -2.269375 0.035011 16 1 0 0.911315 -1.578180 -1.562131 17 6 0 0.663514 1.317016 -0.515158 18 1 0 0.911105 1.579707 -1.560727 19 1 0 0.763557 2.269447 0.037030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425013 0.000000 3 C 2.441147 1.389716 0.000000 4 C 2.790208 2.407882 1.404225 0.000000 5 C 2.407882 2.790208 2.431841 1.394628 0.000000 6 C 1.389716 2.441147 2.826561 2.431841 1.404226 7 H 3.433336 2.158416 1.088144 2.166876 3.416487 8 H 3.879506 3.393015 2.158745 1.089517 2.156300 9 H 3.393015 3.879506 3.417303 2.156300 1.089517 10 H 2.158416 3.433336 3.914683 3.416487 2.166876 11 S 2.535963 2.535954 3.826692 4.767880 4.767892 12 O 3.756065 3.756066 5.070482 6.101625 6.101629 13 O 3.088893 3.088866 4.091915 4.870379 4.870414 14 C 2.446662 1.494460 2.563570 3.816498 4.270644 15 H 3.346701 2.175427 2.770281 4.114818 4.823048 16 H 3.037325 2.173798 3.136211 4.406653 4.880833 17 C 1.494460 2.446662 3.743737 4.270637 3.816494 18 H 2.173801 3.037355 4.331501 4.880861 4.406653 19 H 2.175423 3.346685 4.528088 4.823015 4.114803 6 7 8 9 10 6 C 0.000000 7 H 3.914683 0.000000 8 H 3.417303 2.486965 0.000000 9 H 2.158745 4.313457 2.482799 0.000000 10 H 1.088144 5.002787 4.313457 2.486965 0.000000 11 S 3.826717 4.353077 5.770140 5.770161 4.353116 12 O 5.070487 5.480769 7.104806 7.104814 5.480778 13 O 4.091983 4.586400 5.777774 5.777831 4.586509 14 C 3.743742 2.829156 4.708163 5.357726 4.602054 15 H 4.528120 2.651385 4.837875 5.888481 5.453153 16 H 4.331459 3.272653 5.263448 5.961881 5.148599 17 C 2.563570 4.602048 5.357717 4.708159 2.829158 18 H 3.136193 5.148652 5.961915 5.263438 3.272607 19 H 2.770285 5.453116 5.888440 4.837864 2.651412 11 12 13 14 15 11 S 0.000000 12 O 1.443475 0.000000 13 O 1.445291 2.487741 0.000000 14 C 1.787784 2.673692 2.639253 0.000000 15 H 2.449739 3.218904 2.863576 1.105461 0.000000 16 H 2.444462 2.830148 3.579154 1.106129 1.746523 17 C 1.787786 2.673684 2.639267 2.633481 3.629734 18 H 2.444461 2.830128 3.579161 3.088656 4.169350 19 H 2.449739 3.218900 2.863588 3.629729 4.538823 16 17 18 19 16 H 0.000000 17 C 3.088643 0.000000 18 H 3.157887 1.106129 0.000000 19 H 4.169338 1.105462 1.746522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668569 0.7199087 0.6428211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4509902108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.928694673005E-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= 41 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 -0.000217664 -0.000003908 0.001135226 2 6 -0.000217758 0.000002754 0.001135070 3 6 -0.000515118 0.000043199 -0.000138868 4 6 -0.000894804 -0.000010945 -0.001636484 5 6 -0.000894547 0.000012158 -0.001635794 6 6 -0.000514769 -0.000043230 -0.000137894 7 1 -0.000042754 0.000003646 -0.000012455 8 1 -0.000088705 0.000004568 -0.000243790 9 1 -0.000088676 -0.000004367 -0.000243674 10 1 -0.000042702 -0.000003647 -0.000012306 11 16 0.001230564 0.000000119 0.000217019 12 8 -0.000690593 0.000000863 -0.002645930 13 8 0.003602231 0.000000827 0.000258480 14 6 -0.000238991 -0.000157760 0.001610492 15 1 -0.000028683 0.000038308 0.000207544 16 1 -0.000044682 -0.000103131 0.000162915 17 6 -0.000238977 0.000156107 0.001610099 18 1 -0.000044717 0.000102912 0.000162928 19 1 -0.000028654 -0.000038471 0.000207420 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602231 RMS 0.000815837 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 = 0.004071164 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25573 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698076 0.712535 -0.375442 2 6 0 -0.697969 -0.712309 -0.376041 3 6 0 -1.869671 -1.413222 -0.116526 4 6 0 -3.041437 -0.697614 0.177848 5 6 0 -3.041549 0.697022 0.178404 6 6 0 -1.869893 1.413053 -0.115377 7 1 0 -1.876393 -2.501348 -0.112556 8 1 0 -3.954225 -1.241909 0.417853 9 1 0 -3.954427 1.240978 0.418834 10 1 0 -1.876786 2.501174 -0.110522 11 16 0 1.683292 0.000060 0.139211 12 8 0 2.986931 0.000438 -0.480924 13 8 0 1.595972 -0.000593 1.581831 14 6 0 0.662153 -1.317434 -0.506134 15 1 0 0.761758 -2.267161 0.051031 16 1 0 0.908152 -1.586185 -1.550679 17 6 0 0.661959 1.317975 -0.504974 18 1 0 0.907939 1.587696 -1.549273 19 1 0 0.761411 2.267219 0.053042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424845 0.000000 3 C 2.441007 1.389789 0.000000 4 C 2.790339 2.408081 1.404203 0.000000 5 C 2.408081 2.790339 2.431751 1.394637 0.000000 6 C 1.389789 2.441008 2.826276 2.431752 1.404203 7 H 3.433160 2.158417 1.088154 2.166822 3.416404 8 H 3.879648 3.393221 2.158767 1.089514 2.156331 9 H 3.393221 3.879649 3.417250 2.156331 1.089514 10 H 2.158418 3.433160 3.914408 3.416404 2.166822 11 S 2.538385 2.538377 3.832272 4.776118 4.776129 12 O 3.754662 3.754664 5.071273 6.104300 6.104303 13 O 3.098730 3.098705 4.109820 4.895158 4.895189 14 C 2.447055 1.494333 2.563416 3.816882 4.271304 15 H 3.345383 2.175031 2.771589 4.116291 4.823666 16 H 3.040603 2.173260 3.130976 4.401888 4.878822 17 C 1.494333 2.447055 3.744259 4.271298 3.816879 18 H 2.173262 3.040631 4.332827 4.878848 4.401889 19 H 2.175027 3.345369 4.527361 4.823637 4.116278 6 7 8 9 10 6 C 0.000000 7 H 3.914408 0.000000 8 H 3.417250 2.486947 0.000000 9 H 2.158767 4.313421 2.482887 0.000000 10 H 1.088153 5.002522 4.313421 2.486947 0.000000 11 S 3.832295 4.357956 5.779422 5.779441 4.357991 12 O 5.071276 5.481473 7.108507 7.108513 5.481480 13 O 4.109882 4.602395 5.805204 5.805255 4.602493 14 C 3.744263 2.828563 4.708545 5.358530 4.602661 15 H 4.527390 2.653572 4.840062 5.889374 5.452067 16 H 4.332789 3.264875 5.257029 5.959573 5.151353 17 C 2.563416 4.602656 5.358523 4.708542 2.828565 18 H 3.130959 5.151401 5.959604 5.257020 3.264833 19 H 2.771592 5.452033 5.889337 4.840052 2.653596 11 12 13 14 15 11 S 0.000000 12 O 1.443622 0.000000 13 O 1.445260 2.487916 0.000000 14 C 1.787452 2.672455 2.639259 0.000000 15 H 2.448937 3.221239 2.859475 1.105593 0.000000 16 H 2.443920 2.825433 3.577683 1.106262 1.746606 17 C 1.787454 2.672447 2.639272 2.635409 3.629366 18 H 2.443918 2.825414 3.577690 3.096503 4.176394 19 H 2.448938 3.221235 2.859486 3.629362 4.534381 16 17 18 19 16 H 0.000000 17 C 3.096491 0.000000 18 H 3.173882 1.106262 0.000000 19 H 4.176383 1.105593 1.746606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698753 0.7180795 0.6410314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3498379698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.932814012465E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212551 -0.000003691 0.001093105 2 6 -0.000212637 0.000002592 0.001092963 3 6 -0.000492245 0.000042343 -0.000141952 4 6 -0.000844696 -0.000011084 -0.001584688 5 6 -0.000844472 0.000012264 -0.001584063 6 6 -0.000491942 -0.000042359 -0.000141071 7 1 -0.000040851 0.000003575 -0.000012919 8 1 -0.000082826 0.000004493 -0.000235462 9 1 -0.000082801 -0.000004298 -0.000235357 10 1 -0.000040805 -0.000003575 -0.000012784 11 16 0.001169646 0.000000100 0.000218312 12 8 -0.000716777 0.000000827 -0.002560026 13 8 0.003498815 0.000000777 0.000224914 14 6 -0.000231992 -0.000153773 0.001575543 15 1 -0.000028342 0.000038972 0.000203181 16 1 -0.000042596 -0.000101076 0.000161009 17 6 -0.000231982 0.000152180 0.001575200 18 1 -0.000042630 0.000100867 0.000161027 19 1 -0.000028314 -0.000039132 0.000203066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498815 RMS 0.000790737 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 = 0.004215477 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50003 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699329 0.712447 -0.368391 2 6 0 -0.699222 -0.712228 -0.368992 3 6 0 -1.872796 -1.413080 -0.117484 4 6 0 -3.046917 -0.697616 0.167588 5 6 0 -3.047028 0.697032 0.168148 6 6 0 -1.873016 1.412911 -0.116329 7 1 0 -1.879508 -2.501216 -0.113588 8 1 0 -3.961645 -1.241945 0.399989 9 1 0 -3.961845 1.241028 0.400978 10 1 0 -1.879897 2.501042 -0.111544 11 16 0 1.686033 0.000061 0.139709 12 8 0 2.983543 0.000443 -0.493480 13 8 0 1.613001 -0.000589 1.583096 14 6 0 0.660595 -1.318406 -0.495858 15 1 0 0.759575 -2.264854 0.067230 16 1 0 0.905054 -1.594293 -1.539044 17 6 0 0.660402 1.318937 -0.494700 18 1 0 0.904837 1.595788 -1.537635 19 1 0 0.759230 2.264898 0.069232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424675 0.000000 3 C 2.440870 1.389865 0.000000 4 C 2.790469 2.408277 1.404177 0.000000 5 C 2.408277 2.790470 2.431662 1.394648 0.000000 6 C 1.389866 2.440870 2.825992 2.431662 1.404178 7 H 3.432983 2.158421 1.088163 2.166766 3.416323 8 H 3.879789 3.393426 2.158786 1.089510 2.156364 9 H 3.393426 3.879790 3.417195 2.156364 1.089510 10 H 2.158422 3.432983 3.914133 3.416323 2.166766 11 S 2.540789 2.540782 3.837757 4.784176 4.784186 12 O 3.753151 3.753153 5.071829 6.106615 6.106617 13 O 3.108632 3.108609 4.127698 4.919791 4.919819 14 C 2.447449 1.494206 2.563240 3.817222 4.271927 15 H 3.344022 2.174632 2.772907 4.117728 4.824228 16 H 3.043932 2.172732 3.125719 4.397123 4.876845 17 C 1.494206 2.447449 3.744770 4.271922 3.817219 18 H 2.172734 3.043957 4.334209 4.876869 4.397124 19 H 2.174629 3.344009 4.526582 4.824201 4.117716 6 7 8 9 10 6 C 0.000000 7 H 3.914134 0.000000 8 H 3.417195 2.486930 0.000000 9 H 2.158786 4.313386 2.482973 0.000000 10 H 1.088163 5.002258 4.313386 2.486930 0.000000 11 S 3.837777 4.362754 5.788488 5.788505 4.362785 12 O 5.071832 5.481959 7.111783 7.111788 5.481963 13 O 4.127753 4.618386 5.832443 5.832489 4.618474 14 C 3.744773 2.827948 4.708874 5.359289 4.603258 15 H 4.526609 2.655809 4.842210 5.890195 5.450921 16 H 4.334174 3.257025 5.250596 5.957301 5.154171 17 C 2.563240 4.603254 5.359282 4.708872 2.827949 18 H 3.125704 5.154215 5.957329 5.250588 3.256987 19 H 2.772911 5.450890 5.890162 4.842202 2.655831 11 12 13 14 15 11 S 0.000000 12 O 1.443766 0.000000 13 O 1.445234 2.488083 0.000000 14 C 1.787127 2.671227 2.639275 0.000000 15 H 2.448145 3.223662 2.855360 1.105725 0.000000 16 H 2.443380 2.820728 3.576149 1.106395 1.746692 17 C 1.787129 2.671220 2.639286 2.637343 3.628933 18 H 2.443378 2.820710 3.576155 3.104430 4.183449 19 H 2.448145 3.223658 2.855370 3.628929 4.529752 16 17 18 19 16 H 0.000000 17 C 3.104419 0.000000 18 H 3.190081 1.106395 0.000000 19 H 4.183439 1.105725 1.746691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727850 0.7162907 0.6392836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2506572292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.936807845088E-01 A.U. after 13 cycles NFock= 12 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=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 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 -0.000207147 -0.000003458 0.001052609 2 6 -0.000207221 0.000002411 0.001052475 3 6 -0.000469785 0.000041492 -0.000143942 4 6 -0.000796613 -0.000011225 -0.001534135 5 6 -0.000796417 0.000012374 -0.001533573 6 6 -0.000469522 -0.000041498 -0.000143149 7 1 -0.000038967 0.000003505 -0.000013229 8 1 -0.000077211 0.000004426 -0.000227402 9 1 -0.000077190 -0.000004238 -0.000227309 10 1 -0.000038927 -0.000003504 -0.000013108 11 16 0.001111062 0.000000085 0.000218056 12 8 -0.000740105 0.000000795 -0.002474839 13 8 0.003395026 0.000000728 0.000191829 14 6 -0.000224918 -0.000149785 0.001540283 15 1 -0.000027945 0.000039613 0.000198729 16 1 -0.000040631 -0.000098963 0.000159037 17 6 -0.000224909 0.000148248 0.001539986 18 1 -0.000040662 0.000098763 0.000159059 19 1 -0.000027919 -0.000039770 0.000198622 ------------------------------------------------------------------- Cartesian Forces: Max 0.003395026 RMS 0.000765999 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 = 0.004371857 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74434 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700586 0.712358 -0.361385 2 6 0 -0.700479 -0.712145 -0.361986 3 6 0 -1.875871 -1.412939 -0.118483 4 6 0 -3.052251 -0.697619 0.157339 5 6 0 -3.052361 0.697042 0.157903 6 6 0 -1.876089 1.412770 -0.117323 7 1 0 -1.882571 -2.501084 -0.114674 8 1 0 -3.968844 -1.241980 0.382183 9 1 0 -3.969041 1.241077 0.383179 10 1 0 -1.882957 2.500911 -0.112620 11 16 0 1.688714 0.000061 0.140220 12 8 0 2.979937 0.000447 -0.506008 13 8 0 1.630046 -0.000586 1.584240 14 6 0 0.659036 -1.319382 -0.485496 15 1 0 0.757360 -2.262450 0.083603 16 1 0 0.902016 -1.602501 -1.527228 17 6 0 0.658842 1.319902 -0.484339 18 1 0 0.901796 1.603981 -1.525816 19 1 0 0.757016 2.262480 0.085597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424503 0.000000 3 C 2.440734 1.389946 0.000000 4 C 2.790599 2.408473 1.404148 0.000000 5 C 2.408473 2.790599 2.431572 1.394662 0.000000 6 C 1.389946 2.440734 2.825709 2.431572 1.404148 7 H 3.432807 2.158427 1.088173 2.166709 3.416244 8 H 3.879928 3.393630 2.158803 1.089507 2.156398 9 H 3.393630 3.879929 3.417138 2.156398 1.089507 10 H 2.158427 3.432807 3.913860 3.416244 2.166709 11 S 2.543172 2.543166 3.843144 4.792056 4.792065 12 O 3.751531 3.751533 5.072150 6.108570 6.108572 13 O 3.118587 3.118567 4.145535 4.944270 4.944295 14 C 2.447844 1.494079 2.563045 3.817522 4.272516 15 H 3.342619 2.174233 2.774240 4.119134 4.824737 16 H 3.047309 2.172214 3.120440 4.392357 4.874901 17 C 1.494079 2.447844 3.745269 4.272512 3.817520 18 H 2.172216 3.047331 4.335646 4.874923 4.392358 19 H 2.174230 3.342607 4.525754 4.824713 4.119124 6 7 8 9 10 6 C 0.000000 7 H 3.913861 0.000000 8 H 3.417138 2.486915 0.000000 9 H 2.158803 4.313350 2.483058 0.000000 10 H 1.088173 5.001996 4.313350 2.486915 0.000000 11 S 3.843161 4.367468 5.797342 5.797356 4.367495 12 O 5.072152 5.482225 7.114638 7.114642 5.482228 13 O 4.145584 4.634358 5.859485 5.859526 4.634437 14 C 3.745272 2.827312 4.709154 5.360004 4.603846 15 H 4.525778 2.658100 4.844328 5.890952 5.449714 16 H 4.335614 3.249105 5.244149 5.955064 5.157051 17 C 2.563045 4.603843 5.359998 4.709151 2.827313 18 H 3.120427 5.157091 5.955090 5.244142 3.249071 19 H 2.774243 5.449686 5.890922 4.844320 2.658120 11 12 13 14 15 11 S 0.000000 12 O 1.443908 0.000000 13 O 1.445211 2.488241 0.000000 14 C 1.786809 2.670010 2.639297 0.000000 15 H 2.447362 3.226173 2.851232 1.105857 0.000000 16 H 2.442843 2.816041 3.574548 1.106527 1.746779 17 C 1.786810 2.670003 2.639307 2.639284 3.628431 18 H 2.442842 2.816026 3.574553 3.112434 4.190511 19 H 2.447363 3.226170 2.851241 3.628427 4.524930 16 17 18 19 16 H 0.000000 17 C 3.112424 0.000000 18 H 3.206482 1.106527 0.000000 19 H 4.190502 1.105857 1.746779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755903 0.7145423 0.6375773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1534818656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.940678103674E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.03D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201596 -0.000003088 0.001013558 2 6 -0.000201662 0.000002089 0.001013437 3 6 -0.000447661 0.000040650 -0.000145078 4 6 -0.000750541 -0.000011252 -0.001484682 5 6 -0.000750370 0.000012370 -0.001484175 6 6 -0.000447434 -0.000040643 -0.000144365 7 1 -0.000037112 0.000003437 -0.000013421 8 1 -0.000071847 0.000004366 -0.000219583 9 1 -0.000071829 -0.000004184 -0.000219499 10 1 -0.000037078 -0.000003435 -0.000013312 11 16 0.001054711 0.000000069 0.000216606 12 8 -0.000760732 0.000000766 -0.002390462 13 8 0.003291299 0.000000682 0.000159464 14 6 -0.000217801 -0.000145743 0.001504735 15 1 -0.000027501 0.000040229 0.000194187 16 1 -0.000038771 -0.000096787 0.000156998 17 6 -0.000217797 0.000144260 0.001504478 18 1 -0.000038801 0.000096596 0.000157025 19 1 -0.000027477 -0.000040382 0.000194088 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291299 RMS 0.000741635 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 = 0.004540554 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98864 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701845 0.712268 -0.354420 2 6 0 -0.701739 -0.712062 -0.355022 3 6 0 -1.878893 -1.412798 -0.119518 4 6 0 -3.057443 -0.697624 0.147101 5 6 0 -3.057551 0.697055 0.147668 6 6 0 -1.879109 1.412629 -0.118353 7 1 0 -1.885581 -2.500953 -0.115806 8 1 0 -3.975825 -1.242015 0.364431 9 1 0 -3.976020 1.241125 0.365434 10 1 0 -1.885965 2.500780 -0.113744 11 16 0 1.691334 0.000061 0.140743 12 8 0 2.976116 0.000451 -0.518506 13 8 0 1.647101 -0.000582 1.585257 14 6 0 0.657475 -1.320359 -0.475047 15 1 0 0.755113 -2.259948 0.100148 16 1 0 0.899035 -1.610806 -1.515231 17 6 0 0.657281 1.320869 -0.473893 18 1 0 0.898814 1.612272 -1.513815 19 1 0 0.754772 2.259964 0.102134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424330 0.000000 3 C 2.440599 1.390030 0.000000 4 C 2.790727 2.408667 1.404115 0.000000 5 C 2.408667 2.790727 2.431482 1.394679 0.000000 6 C 1.390030 2.440599 2.825428 2.431482 1.404115 7 H 3.432631 2.158435 1.088182 2.166651 3.416166 8 H 3.880065 3.393832 2.158818 1.089504 2.156433 9 H 3.393832 3.880066 3.417079 2.156433 1.089504 10 H 2.158435 3.432631 3.913589 3.416166 2.166651 11 S 2.545532 2.545526 3.848432 4.799759 4.799767 12 O 3.749801 3.749802 5.072235 6.110169 6.110170 13 O 3.128586 3.128567 4.163321 4.968590 4.968612 14 C 2.448239 1.493953 2.562832 3.817785 4.273073 15 H 3.341171 2.173833 2.775591 4.120515 4.825198 16 H 3.050733 2.171706 3.115141 4.387593 4.872990 17 C 1.493953 2.448239 3.745757 4.273069 3.817783 18 H 2.171708 3.050754 4.337138 4.873010 4.387593 19 H 2.173830 3.341160 4.524876 4.825176 4.120505 6 7 8 9 10 6 C 0.000000 7 H 3.913589 0.000000 8 H 3.417079 2.486900 0.000000 9 H 2.158818 4.313314 2.483141 0.000000 10 H 1.088182 5.001734 4.313314 2.486900 0.000000 11 S 3.848447 4.372095 5.805986 5.805999 4.372119 12 O 5.072236 5.482270 7.117076 7.117079 5.482272 13 O 4.163365 4.650303 5.886328 5.886365 4.650373 14 C 3.745760 2.826658 4.709387 5.360680 4.604425 15 H 4.524897 2.660449 4.846422 5.891648 5.448447 16 H 4.337109 3.241117 5.237690 5.952863 5.159994 17 C 2.562831 4.604422 5.360675 4.709385 2.826658 18 H 3.115129 5.160030 5.952887 5.237683 3.241086 19 H 2.775593 5.448421 5.891621 4.846416 2.660467 11 12 13 14 15 11 S 0.000000 12 O 1.444047 0.000000 13 O 1.445192 2.488393 0.000000 14 C 1.786497 2.668805 2.639323 0.000000 15 H 2.446589 3.228775 2.847090 1.105988 0.000000 16 H 2.442310 2.811383 3.572877 1.106658 1.746868 17 C 1.786498 2.668799 2.639332 2.641228 3.627857 18 H 2.442309 2.811368 3.572882 3.120514 4.197572 19 H 2.446589 3.228771 2.847099 3.627853 4.519912 16 17 18 19 16 H 0.000000 17 C 3.120505 0.000000 18 H 3.223078 1.106658 0.000000 19 H 4.197564 1.105988 1.746867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782950 0.7128343 0.6359119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0583356791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.944426720649E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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= 41 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 -0.000195883 -0.000002720 0.000975780 2 6 -0.000195941 0.000001767 0.000975672 3 6 -0.000426074 0.000039814 -0.000145480 4 6 -0.000706324 -0.000011300 -0.001436263 5 6 -0.000706176 0.000012388 -0.001435802 6 6 -0.000425877 -0.000039798 -0.000144844 7 1 -0.000035293 0.000003369 -0.000013514 8 1 -0.000066721 0.000004312 -0.000211974 9 1 -0.000066706 -0.000004136 -0.000211899 10 1 -0.000035263 -0.000003366 -0.000013416 11 16 0.001000506 0.000000055 0.000214223 12 8 -0.000778803 0.000000740 -0.002306986 13 8 0.003187963 0.000000638 0.000127999 14 6 -0.000210679 -0.000141639 0.001468940 15 1 -0.000027019 0.000040815 0.000189558 16 1 -0.000037005 -0.000094541 0.000154895 17 6 -0.000210677 0.000140210 0.001468721 18 1 -0.000037032 0.000094358 0.000154924 19 1 -0.000026997 -0.000040965 0.000189466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187963 RMS 0.000717656 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 = 0.004722111 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23295 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703106 0.712177 -0.347493 2 6 0 -0.703000 -0.711978 -0.348096 3 6 0 -1.881861 -1.412658 -0.120588 4 6 0 -3.062491 -0.697629 0.136873 5 6 0 -3.062599 0.697068 0.137443 6 6 0 -1.882076 1.412489 -0.119418 7 1 0 -1.888536 -2.500823 -0.116980 8 1 0 -3.982590 -1.242049 0.346728 9 1 0 -3.982783 1.241173 0.347737 10 1 0 -1.888917 2.500650 -0.114910 11 16 0 1.693895 0.000061 0.141276 12 8 0 2.972079 0.000455 -0.530968 13 8 0 1.664160 -0.000579 1.586145 14 6 0 0.655914 -1.321338 -0.464515 15 1 0 0.752839 -2.257345 0.116860 16 1 0 0.896111 -1.619207 -1.503052 17 6 0 0.655720 1.321838 -0.463362 18 1 0 0.895887 1.620658 -1.501633 19 1 0 0.752499 2.257346 0.118839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424156 0.000000 3 C 2.440466 1.390117 0.000000 4 C 2.790854 2.408859 1.404080 0.000000 5 C 2.408859 2.790854 2.431392 1.394697 0.000000 6 C 1.390117 2.440466 2.825148 2.431392 1.404080 7 H 3.432456 2.158443 1.088192 2.166592 3.416089 8 H 3.880201 3.394034 2.158832 1.089501 2.156468 9 H 3.394034 3.880201 3.417020 2.156468 1.089501 10 H 2.158443 3.432456 3.913319 3.416089 2.166592 11 S 2.547865 2.547860 3.853619 4.807286 4.807293 12 O 3.747959 3.747961 5.072084 6.111413 6.111414 13 O 3.138619 3.138602 4.181049 4.992745 4.992765 14 C 2.448635 1.493827 2.562601 3.818012 4.273600 15 H 3.339680 2.173432 2.776962 4.121876 4.825613 16 H 3.054205 2.171208 3.109823 4.382829 4.871113 17 C 1.493827 2.448635 3.746235 4.273596 3.818010 18 H 2.171210 3.054223 4.338684 4.871131 4.382830 19 H 2.173430 3.339670 4.523949 4.825594 4.121867 6 7 8 9 10 6 C 0.000000 7 H 3.913319 0.000000 8 H 3.417020 2.486886 0.000000 9 H 2.158832 4.313278 2.483222 0.000000 10 H 1.088191 5.001474 4.313278 2.486886 0.000000 11 S 3.853632 4.376635 5.814424 5.814435 4.376656 12 O 5.072084 5.482094 7.119100 7.119102 5.482095 13 O 4.181088 4.666209 5.912967 5.913000 4.666271 14 C 3.746238 2.825985 4.709577 5.361317 4.604995 15 H 4.523968 2.662860 4.848500 5.892287 5.447119 16 H 4.338658 3.233064 5.231220 5.950698 5.162998 17 C 2.562601 4.604993 5.361313 4.709575 2.825986 18 H 3.109812 5.163030 5.950720 5.231214 3.233036 19 H 2.776965 5.447096 5.892263 4.848494 2.662876 11 12 13 14 15 11 S 0.000000 12 O 1.444184 0.000000 13 O 1.445176 2.488539 0.000000 14 C 1.786192 2.667616 2.639350 0.000000 15 H 2.445826 3.231465 2.842938 1.106119 0.000000 16 H 2.441783 2.806759 3.571134 1.106789 1.746958 17 C 1.786193 2.667610 2.639359 2.643176 3.627208 18 H 2.441782 2.806746 3.571138 3.128664 4.204627 19 H 2.445826 3.231462 2.842946 3.627204 4.514692 16 17 18 19 16 H 0.000000 17 C 3.128656 0.000000 18 H 3.239865 1.106789 0.000000 19 H 4.204619 1.106119 1.746958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809025 0.7111666 0.6342872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9652368766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.948055630855E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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= 41 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 -0.000190088 -0.000002305 0.000939167 2 6 -0.000190138 0.000001395 0.000939068 3 6 -0.000404978 0.000038985 -0.000145302 4 6 -0.000663929 -0.000011300 -0.001388785 5 6 -0.000663800 0.000012357 -0.001388371 6 6 -0.000404809 -0.000038958 -0.000144731 7 1 -0.000033515 0.000003302 -0.000013532 8 1 -0.000061825 0.000004262 -0.000204562 9 1 -0.000061812 -0.000004092 -0.000204493 10 1 -0.000033490 -0.000003299 -0.000013443 11 16 0.000948340 0.000000046 0.000211148 12 8 -0.000794400 0.000000716 -0.002224527 13 8 0.003085263 0.000000596 0.000097579 14 6 -0.000203574 -0.000137478 0.001432937 15 1 -0.000026505 0.000041368 0.000184849 16 1 -0.000035328 -0.000092232 0.000152726 17 6 -0.000203575 0.000136096 0.001432751 18 1 -0.000035353 0.000092056 0.000152758 19 1 -0.000026484 -0.000041515 0.000184763 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085263 RMS 0.000694069 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 = 0.004915403 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47725 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704366 0.712087 -0.340604 2 6 0 -0.704261 -0.711894 -0.341208 3 6 0 -1.884774 -1.412519 -0.121689 4 6 0 -3.067399 -0.697636 0.126653 5 6 0 -3.067506 0.697082 0.127226 6 6 0 -1.884987 1.412351 -0.120516 7 1 0 -1.891433 -2.500694 -0.118192 8 1 0 -3.989143 -1.242082 0.329072 9 1 0 -3.989334 1.241220 0.330087 10 1 0 -1.891812 2.500521 -0.116114 11 16 0 1.696396 0.000061 0.141817 12 8 0 2.967829 0.000459 -0.543393 13 8 0 1.681218 -0.000576 1.586900 14 6 0 0.654353 -1.322317 -0.453900 15 1 0 0.750538 -2.254638 0.133735 16 1 0 0.893241 -1.627700 -1.490693 17 6 0 0.654159 1.322807 -0.452748 18 1 0 0.893014 1.629136 -1.489270 19 1 0 0.750199 2.254626 0.135707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423981 0.000000 3 C 2.440335 1.390207 0.000000 4 C 2.790980 2.409049 1.404042 0.000000 5 C 2.409049 2.790980 2.431303 1.394718 0.000000 6 C 1.390207 2.440336 2.824870 2.431303 1.404042 7 H 3.432282 2.158453 1.088201 2.166532 3.416014 8 H 3.880335 3.394234 2.158843 1.089498 2.156505 9 H 3.394234 3.880335 3.416959 2.156505 1.089498 10 H 2.158453 3.432282 3.913051 3.416014 2.166532 11 S 2.550171 2.550166 3.858704 4.814639 4.814645 12 O 3.746005 3.746007 5.071695 6.112305 6.112305 13 O 3.148679 3.148664 4.198710 5.016730 5.016747 14 C 2.449031 1.493702 2.562355 3.818207 4.274098 15 H 3.338144 2.173032 2.778358 4.123220 4.825987 16 H 3.057721 2.170721 3.104487 4.378070 4.869270 17 C 1.493702 2.449031 3.746704 4.274095 3.818205 18 H 2.170723 3.057737 4.340282 4.869286 4.378070 19 H 2.173030 3.338135 4.522973 4.825970 4.123213 6 7 8 9 10 6 C 0.000000 7 H 3.913051 0.000000 8 H 3.416959 2.486873 0.000000 9 H 2.158843 4.313243 2.483302 0.000000 10 H 1.088201 5.001216 4.313243 2.486873 0.000000 11 S 3.858716 4.381085 5.822657 5.822667 4.381103 12 O 5.071695 5.481696 7.120713 7.120714 5.481696 13 O 4.198744 4.682069 5.939399 5.939428 4.682125 14 C 3.746706 2.825297 4.709728 5.361920 4.605556 15 H 4.522991 2.665337 4.850567 5.892874 5.445730 16 H 4.340259 3.224948 5.224741 5.948570 5.166062 17 C 2.562355 4.605554 5.361916 4.709726 2.825297 18 H 3.104477 5.166091 5.948589 5.224736 3.224922 19 H 2.778360 5.445710 5.892853 4.850562 2.665352 11 12 13 14 15 11 S 0.000000 12 O 1.444318 0.000000 13 O 1.445163 2.488678 0.000000 14 C 1.785894 2.666442 2.639378 0.000000 15 H 2.445073 3.234245 2.838776 1.106250 0.000000 16 H 2.441261 2.802176 3.569317 1.106918 1.747050 17 C 1.785894 2.666437 2.639386 2.645124 3.626481 18 H 2.441260 2.802165 3.569321 3.136881 4.211668 19 H 2.445074 3.234243 2.838784 3.626478 4.509264 16 17 18 19 16 H 0.000000 17 C 3.136874 0.000000 18 H 3.256836 1.106918 0.000000 19 H 4.211661 1.106250 1.747050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834155 0.7095391 0.6327028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8741970667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.951566772549E-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= 41 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 -0.000184212 -0.000001881 0.000903611 2 6 -0.000184258 0.000001011 0.000903521 3 6 -0.000384455 0.000038163 -0.000144626 4 6 -0.000623263 -0.000011307 -0.001342215 5 6 -0.000623154 0.000012334 -0.001341843 6 6 -0.000384309 -0.000038128 -0.000144117 7 1 -0.000031781 0.000003236 -0.000013483 8 1 -0.000057147 0.000004216 -0.000197322 9 1 -0.000057137 -0.000004052 -0.000197261 10 1 -0.000031760 -0.000003232 -0.000013405 11 16 0.000898162 0.000000035 0.000207498 12 8 -0.000807687 0.000000693 -0.002143138 13 8 0.002983391 0.000000557 0.000068278 14 6 -0.000196500 -0.000133239 0.001396785 15 1 -0.000025965 0.000041889 0.000180066 16 1 -0.000033726 -0.000089861 0.000150502 17 6 -0.000196501 0.000131907 0.001396628 18 1 -0.000033751 0.000089693 0.000150536 19 1 -0.000025946 -0.000042033 0.000179985 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983391 RMS 0.000670880 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 = 0.005123471 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72156 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705625 0.711996 -0.333751 2 6 0 -0.705520 -0.711810 -0.334355 3 6 0 -1.887630 -1.412382 -0.122821 4 6 0 -3.072165 -0.697643 0.116441 5 6 0 -3.072271 0.697097 0.117017 6 6 0 -1.887842 1.412213 -0.121643 7 1 0 -1.894272 -2.500566 -0.119439 8 1 0 -3.995485 -1.242114 0.311461 9 1 0 -3.995675 1.241266 0.312481 10 1 0 -1.894649 2.500393 -0.117354 11 16 0 1.698838 0.000062 0.142365 12 8 0 2.963365 0.000463 -0.555777 13 8 0 1.698272 -0.000573 1.587520 14 6 0 0.652793 -1.323295 -0.443203 15 1 0 0.748212 -2.251826 0.150770 16 1 0 0.890423 -1.636282 -1.478154 17 6 0 0.652599 1.323775 -0.442053 18 1 0 0.890194 1.637703 -1.476726 19 1 0 0.747875 2.251799 0.152735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423807 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791105 2.409237 1.404002 0.000000 5 C 2.409237 2.791105 2.431213 1.394741 0.000000 6 C 1.390299 2.440207 2.824595 2.431214 1.404002 7 H 3.432108 2.158464 1.088210 2.166472 3.415940 8 H 3.880466 3.394432 2.158853 1.089496 2.156542 9 H 3.394432 3.880467 3.416897 2.156542 1.089495 10 H 2.158464 3.432108 3.912785 3.415940 2.166472 11 S 2.552446 2.552442 3.863686 4.821818 4.821824 12 O 3.743938 3.743939 5.071068 6.112843 6.112844 13 O 3.158759 3.158746 4.216297 5.040541 5.040556 14 C 2.449427 1.493579 2.562095 3.818371 4.274569 15 H 3.336562 2.172633 2.779781 4.124554 4.826322 16 H 3.061281 2.170244 3.099135 4.373315 4.867461 17 C 1.493579 2.449427 3.747162 4.274566 3.818369 18 H 2.170246 3.061295 4.341933 4.867475 4.373315 19 H 2.172631 3.336554 4.521950 4.826306 4.124547 6 7 8 9 10 6 C 0.000000 7 H 3.912785 0.000000 8 H 3.416897 2.486860 0.000000 9 H 2.158853 4.313207 2.483380 0.000000 10 H 1.088210 5.000960 4.313207 2.486860 0.000000 11 S 3.863696 4.385444 5.830687 5.830695 4.385460 12 O 5.071068 5.481074 7.121917 7.121917 5.481073 13 O 4.216328 4.697877 5.965620 5.965645 4.697926 14 C 3.747164 2.824594 4.709841 5.362489 4.606108 15 H 4.521966 2.667885 4.852629 5.893412 5.444281 16 H 4.341912 3.216772 5.218255 5.946479 5.169186 17 C 2.562094 4.606106 5.362486 4.709839 2.824594 18 H 3.099126 5.169212 5.946496 5.218251 3.216749 19 H 2.779783 5.444262 5.893393 4.852625 2.667898 11 12 13 14 15 11 S 0.000000 12 O 1.444449 0.000000 13 O 1.445155 2.488812 0.000000 14 C 1.785602 2.665286 2.639404 0.000000 15 H 2.444331 3.237115 2.834608 1.106380 0.000000 16 H 2.440745 2.797642 3.567424 1.107046 1.747144 17 C 1.785602 2.665282 2.639411 2.647070 3.625672 18 H 2.440744 2.797631 3.567428 3.145161 4.218689 19 H 2.444332 3.237113 2.834614 3.625670 4.503625 16 17 18 19 16 H 0.000000 17 C 3.145155 0.000000 18 H 3.273985 1.107046 0.000000 19 H 4.218683 1.106381 1.747144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858366 0.7079515 0.6311583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7852270113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.954962087773E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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= 41 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 -0.000178262 -0.000001505 0.000869039 2 6 -0.000178299 0.000000676 0.000868955 3 6 -0.000364566 0.000037347 -0.000143526 4 6 -0.000584244 -0.000011361 -0.001296506 5 6 -0.000584148 0.000012360 -0.001296177 6 6 -0.000364444 -0.000037310 -0.000143076 7 1 -0.000030096 0.000003171 -0.000013384 8 1 -0.000052682 0.000004172 -0.000190249 9 1 -0.000052674 -0.000004013 -0.000190197 10 1 -0.000030077 -0.000003166 -0.000013315 11 16 0.000849908 0.000000024 0.000203411 12 8 -0.000818735 0.000000672 -0.002062911 13 8 0.002882493 0.000000523 0.000040191 14 6 -0.000189482 -0.000128962 0.001360518 15 1 -0.000025404 0.000042374 0.000175218 16 1 -0.000032198 -0.000087431 0.000148221 17 6 -0.000189484 0.000127674 0.001360389 18 1 -0.000032220 0.000087268 0.000148257 19 1 -0.000025386 -0.000042514 0.000175142 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882493 RMS 0.000648094 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 = 0.005345172 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96586 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706882 0.711906 -0.326932 2 6 0 -0.706777 -0.711726 -0.327536 3 6 0 -1.890428 -1.412245 -0.123981 4 6 0 -3.076791 -0.697652 0.106238 5 6 0 -3.076897 0.697114 0.106816 6 6 0 -1.890640 1.412077 -0.122800 7 1 0 -1.897051 -2.500439 -0.120717 8 1 0 -4.001620 -1.242145 0.293893 9 1 0 -4.001808 1.241311 0.294918 10 1 0 -1.897426 2.500267 -0.118626 11 16 0 1.701221 0.000062 0.142920 12 8 0 2.958689 0.000467 -0.568117 13 8 0 1.715317 -0.000570 1.588001 14 6 0 0.651234 -1.324272 -0.432427 15 1 0 0.745863 -2.248905 0.167960 16 1 0 0.887657 -1.644948 -1.465434 17 6 0 0.651041 1.324741 -0.431277 18 1 0 0.887425 1.646356 -1.464001 19 1 0 0.745527 2.248863 0.169919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423632 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791228 2.409424 1.403959 0.000000 5 C 2.409424 2.791229 2.431125 1.394766 0.000000 6 C 1.390393 2.440079 2.824322 2.431125 1.403959 7 H 3.431936 2.158476 1.088219 2.166411 3.415867 8 H 3.880597 3.394629 2.158861 1.089493 2.156579 9 H 3.394629 3.880597 3.416835 2.156579 1.089493 10 H 2.158476 3.431936 3.912522 3.415867 2.166411 11 S 2.554690 2.554687 3.868564 4.828824 4.828829 12 O 3.741755 3.741757 5.070203 6.113031 6.113031 13 O 3.168854 3.168843 4.233805 5.064172 5.064186 14 C 2.449823 1.493456 2.561821 3.818506 4.275014 15 H 3.334935 2.172234 2.781234 4.125879 4.826619 16 H 3.064883 2.169778 3.093769 4.368566 4.865687 17 C 1.493456 2.449823 3.747611 4.275012 3.818505 18 H 2.169779 3.064896 4.343635 4.865700 4.368567 19 H 2.172232 3.334927 4.520880 4.826606 4.125874 6 7 8 9 10 6 C 0.000000 7 H 3.912522 0.000000 8 H 3.416835 2.486848 0.000000 9 H 2.158861 4.313171 2.483456 0.000000 10 H 1.088219 5.000706 4.313171 2.486848 0.000000 11 S 3.868573 4.389711 5.838515 5.838522 4.389725 12 O 5.070202 5.480229 7.122713 7.122714 5.480228 13 O 4.233832 4.713625 5.991626 5.991648 4.713668 14 C 3.747613 2.823878 4.709919 5.363026 4.606651 15 H 4.520894 2.670505 4.854690 5.893904 5.442769 16 H 4.343617 3.208539 5.211766 5.944426 5.172367 17 C 2.561821 4.606650 5.363024 4.709918 2.823879 18 H 3.093761 5.172391 5.944442 5.211762 3.208519 19 H 2.781236 5.442753 5.893887 4.854687 2.670517 11 12 13 14 15 11 S 0.000000 12 O 1.444577 0.000000 13 O 1.445149 2.488939 0.000000 14 C 1.785316 2.664150 2.639429 0.000000 15 H 2.443601 3.240075 2.830435 1.106510 0.000000 16 H 2.440235 2.793160 3.565454 1.107173 1.747239 17 C 1.785317 2.664145 2.639435 2.649014 3.624779 18 H 2.440234 2.793151 3.565457 3.153500 4.225683 19 H 2.443601 3.240072 2.830441 3.624777 4.497768 16 17 18 19 16 H 0.000000 17 C 3.153494 0.000000 18 H 3.291304 1.107173 0.000000 19 H 4.225677 1.106510 1.747239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881681 0.7064039 0.6296535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6983338521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.958243521644E-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= 41 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 -0.000172343 -0.000001017 0.000835409 2 6 -0.000172377 0.000000223 0.000835335 3 6 -0.000345144 0.000036541 -0.000142105 4 6 -0.000546910 -0.000011304 -0.001251615 5 6 -0.000546829 0.000012273 -0.001251322 6 6 -0.000345039 -0.000036495 -0.000141710 7 1 -0.000028459 0.000003106 -0.000013245 8 1 -0.000048421 0.000004131 -0.000183336 9 1 -0.000048414 -0.000003977 -0.000183290 10 1 -0.000028443 -0.000003101 -0.000013184 11 16 0.000803517 0.000000016 0.000198975 12 8 -0.000827652 0.000000650 -0.001983900 13 8 0.002782689 0.000000490 0.000013352 14 6 -0.000182522 -0.000124631 0.001324185 15 1 -0.000024825 0.000042823 0.000170312 16 1 -0.000030736 -0.000084948 0.000145890 17 6 -0.000182527 0.000123389 0.001324080 18 1 -0.000030756 0.000084792 0.000145928 19 1 -0.000024808 -0.000042960 0.000170241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782689 RMS 0.000625712 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 = 0.005582077 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21016 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708136 0.711816 -0.320146 2 6 0 -0.708031 -0.711642 -0.320751 3 6 0 -1.893168 -1.412110 -0.125168 4 6 0 -3.081277 -0.697661 0.096044 5 6 0 -3.081382 0.697131 0.096624 6 6 0 -1.893379 1.411942 -0.123983 7 1 0 -1.899769 -2.500313 -0.122025 8 1 0 -4.007548 -1.242175 0.276368 9 1 0 -4.007735 1.241355 0.277397 10 1 0 -1.900142 2.500142 -0.119928 11 16 0 1.703544 0.000062 0.143481 12 8 0 2.953802 0.000471 -0.580410 13 8 0 1.732349 -0.000567 1.588341 14 6 0 0.649678 -1.325246 -0.421572 15 1 0 0.743492 -2.245873 0.185301 16 1 0 0.884941 -1.653697 -1.452534 17 6 0 0.649484 1.325705 -0.420423 18 1 0 0.884707 1.655090 -1.451096 19 1 0 0.743157 2.245817 0.187254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423458 0.000000 3 C 2.439954 1.390488 0.000000 4 C 2.791351 2.409608 1.403914 0.000000 5 C 2.409608 2.791351 2.431037 1.394792 0.000000 6 C 1.390488 2.439954 2.824052 2.431037 1.403914 7 H 3.431765 2.158489 1.088228 2.166350 3.415796 8 H 3.880725 3.394823 2.158867 1.089490 2.156617 9 H 3.394823 3.880725 3.416772 2.156617 1.089490 10 H 2.158489 3.431765 3.912261 3.415796 2.166350 11 S 2.556901 2.556898 3.873337 4.835658 4.835661 12 O 3.739457 3.739459 5.069098 6.112869 6.112868 13 O 3.178959 3.178949 4.251228 5.087621 5.087633 14 C 2.450218 1.493335 2.561536 3.818614 4.275435 15 H 3.333260 2.171836 2.782720 4.127201 4.826883 16 H 3.068525 2.169322 3.088390 4.363827 4.863949 17 C 1.493335 2.450218 3.748051 4.275433 3.818613 18 H 2.169323 3.068537 4.345388 4.863960 4.363827 19 H 2.171835 3.333254 4.519762 4.826871 4.127196 6 7 8 9 10 6 C 0.000000 7 H 3.912261 0.000000 8 H 3.416772 2.486837 0.000000 9 H 2.158867 4.313136 2.483530 0.000000 10 H 1.088228 5.000455 4.313136 2.486837 0.000000 11 S 3.873345 4.393886 5.846142 5.846149 4.393898 12 O 5.069097 5.479159 7.123105 7.123105 5.479158 13 O 4.251251 4.729308 6.017414 6.017434 4.729346 14 C 3.748052 2.823152 4.709965 5.363534 4.607186 15 H 4.519774 2.673203 4.856756 5.894353 5.441197 16 H 4.345371 3.200253 5.205275 5.942412 5.175606 17 C 2.561536 4.607184 5.363531 4.709964 2.823152 18 H 3.088383 5.175627 5.942426 5.205272 3.200235 19 H 2.782722 5.441182 5.894338 4.856753 2.673214 11 12 13 14 15 11 S 0.000000 12 O 1.444702 0.000000 13 O 1.445147 2.489062 0.000000 14 C 1.785038 2.663033 2.639451 0.000000 15 H 2.442882 3.243123 2.826262 1.106639 0.000000 16 H 2.439732 2.788738 3.563405 1.107299 1.747336 17 C 1.785038 2.663029 2.639456 2.650952 3.623798 18 H 2.439731 2.788730 3.563408 3.161892 4.232642 19 H 2.442882 3.243121 2.826267 3.623796 4.491690 16 17 18 19 16 H 0.000000 17 C 3.161887 0.000000 18 H 3.308788 1.107299 0.000000 19 H 4.232637 1.106640 1.747336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904121 0.7048960 0.6281880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6135239512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.961413021734E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-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= 41 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 -0.000166399 -0.000000557 0.000802662 2 6 -0.000166428 -0.000000202 0.000802599 3 6 -0.000326345 0.000035743 -0.000140381 4 6 -0.000511138 -0.000011274 -0.001207541 5 6 -0.000511069 0.000012214 -0.001207280 6 6 -0.000326256 -0.000035692 -0.000140037 7 1 -0.000026872 0.000003043 -0.000013071 8 1 -0.000044358 0.000004091 -0.000176572 9 1 -0.000044352 -0.000003943 -0.000176532 10 1 -0.000026859 -0.000003037 -0.000013017 11 16 0.000758937 0.000000009 0.000194263 12 8 -0.000834516 0.000000630 -0.001906164 13 8 0.002684077 0.000000458 -0.000012197 14 6 -0.000175638 -0.000120269 0.001287823 15 1 -0.000024232 0.000043235 0.000165355 16 1 -0.000029337 -0.000082417 0.000143511 17 6 -0.000175643 0.000119070 0.001287739 18 1 -0.000029356 0.000082266 0.000143551 19 1 -0.000024216 -0.000043369 0.000165288 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684077 RMS 0.000603736 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 = 0.005834912 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45447 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709385 0.711726 -0.313393 2 6 0 -0.709281 -0.711559 -0.313999 3 6 0 -1.895848 -1.411976 -0.126381 4 6 0 -3.085625 -0.697671 0.085857 5 6 0 -3.085729 0.697148 0.086440 6 6 0 -1.896058 1.411809 -0.125194 7 1 0 -1.902424 -2.500189 -0.123361 8 1 0 -4.013271 -1.242204 0.258884 9 1 0 -4.013458 1.241398 0.259918 10 1 0 -1.902796 2.500018 -0.121259 11 16 0 1.705809 0.000062 0.144046 12 8 0 2.948704 0.000475 -0.592653 13 8 0 1.749364 -0.000564 1.588538 14 6 0 0.648123 -1.326216 -0.410640 15 1 0 0.741099 -2.242728 0.202790 16 1 0 0.882274 -1.662524 -1.439453 17 6 0 0.647930 1.326665 -0.409492 18 1 0 0.882038 1.663903 -1.438010 19 1 0 0.740766 2.242657 0.204736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423285 0.000000 3 C 2.439832 1.390585 0.000000 4 C 2.791471 2.409790 1.403868 0.000000 5 C 2.409790 2.791471 2.430949 1.394819 0.000000 6 C 1.390585 2.439832 2.823785 2.430949 1.403868 7 H 3.431596 2.158502 1.088237 2.166289 3.415727 8 H 3.880851 3.395016 2.158873 1.089488 2.156655 9 H 3.395016 3.880851 3.416708 2.156655 1.089488 10 H 2.158502 3.431596 3.912003 3.415727 2.166289 11 S 2.559078 2.559075 3.878004 4.842318 4.842322 12 O 3.737042 3.737043 5.067752 6.112356 6.112356 13 O 3.189067 3.189059 4.268560 5.110883 5.110893 14 C 2.450611 1.493215 2.561240 3.818698 4.275833 15 H 3.331539 2.171441 2.784241 4.128522 4.827114 16 H 3.072207 2.168877 3.083001 4.359098 4.862247 17 C 1.493215 2.450611 3.748482 4.275831 3.818697 18 H 2.168878 3.072217 4.347190 4.862258 4.359098 19 H 2.171439 3.331533 4.518597 4.827103 4.128517 6 7 8 9 10 6 C 0.000000 7 H 3.912003 0.000000 8 H 3.416708 2.486827 0.000000 9 H 2.158873 4.313101 2.483603 0.000000 10 H 1.088237 5.000207 4.313101 2.486827 0.000000 11 S 3.878010 4.397966 5.853570 5.853576 4.397976 12 O 5.067751 5.477864 7.123093 7.123093 5.477862 13 O 4.268580 4.744922 6.042980 6.042997 4.744954 14 C 3.748483 2.822416 4.709981 5.364012 4.607711 15 H 4.518608 2.675982 4.858830 5.894762 5.439562 16 H 4.347175 3.191916 5.198786 5.940439 5.178900 17 C 2.561240 4.607710 5.364011 4.709980 2.822417 18 H 3.082995 5.178918 5.940451 5.198783 3.191900 19 H 2.784242 5.439549 5.894749 4.858828 2.675991 11 12 13 14 15 11 S 0.000000 12 O 1.444823 0.000000 13 O 1.445149 2.489179 0.000000 14 C 1.784766 2.661937 2.639469 0.000000 15 H 2.442176 3.246261 2.822091 1.106768 0.000000 16 H 2.439236 2.784379 3.561276 1.107423 1.747435 17 C 1.784766 2.661934 2.639474 2.652882 3.622726 18 H 2.439235 2.784372 3.561278 3.170335 4.239559 19 H 2.442176 3.246259 2.822095 3.622724 4.485386 16 17 18 19 16 H 0.000000 17 C 3.170330 0.000000 18 H 3.326428 1.107423 0.000000 19 H 4.239555 1.106768 1.747435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925707 0.7034276 0.6267616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5308025435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.964472536107E-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=1.22D-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= 41 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 -0.000160467 -0.000000085 0.000770773 2 6 -0.000160493 -0.000000638 0.000770712 3 6 -0.000308132 0.000034953 -0.000138405 4 6 -0.000476904 -0.000011230 -0.001164263 5 6 -0.000476845 0.000012141 -0.001164032 6 6 -0.000308058 -0.000034898 -0.000138106 7 1 -0.000025336 0.000002979 -0.000012869 8 1 -0.000040486 0.000004052 -0.000169954 9 1 -0.000040482 -0.000003909 -0.000169920 10 1 -0.000025325 -0.000002974 -0.000012822 11 16 0.000716121 0.000000002 0.000189335 12 8 -0.000839409 0.000000609 -0.001829750 13 8 0.002586739 0.000000431 -0.000036434 14 6 -0.000168832 -0.000115883 0.001251469 15 1 -0.000023627 0.000043608 0.000160354 16 1 -0.000027997 -0.000079842 0.000141089 17 6 -0.000168839 0.000114724 0.001251404 18 1 -0.000028016 0.000079697 0.000141129 19 1 -0.000023612 -0.000043738 0.000160291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586739 RMS 0.000582168 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 = 0.006104778 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69877 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710630 0.711636 -0.306673 2 6 0 -0.710525 -0.711475 -0.307279 3 6 0 -1.898468 -1.411844 -0.127619 4 6 0 -3.089833 -0.697681 0.075680 5 6 0 -3.089937 0.697167 0.076265 6 6 0 -1.898677 1.411677 -0.126429 7 1 0 -1.905017 -2.500066 -0.124723 8 1 0 -4.018791 -1.242233 0.241442 9 1 0 -4.018977 1.241441 0.242480 10 1 0 -1.905388 2.499895 -0.122616 11 16 0 1.708014 0.000062 0.144616 12 8 0 2.943395 0.000479 -0.604844 13 8 0 1.766359 -0.000562 1.588591 14 6 0 0.646572 -1.327182 -0.399632 15 1 0 0.738687 -2.239468 0.220421 16 1 0 0.879656 -1.671426 -1.426192 17 6 0 0.646378 1.327621 -0.398484 18 1 0 0.879418 1.672791 -1.424743 19 1 0 0.738355 2.239382 0.222362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423112 0.000000 3 C 2.439711 1.390684 0.000000 4 C 2.791590 2.409969 1.403820 0.000000 5 C 2.409969 2.791590 2.430863 1.394848 0.000000 6 C 1.390684 2.439711 2.823522 2.430863 1.403820 7 H 3.431428 2.158516 1.088245 2.166227 3.415659 8 H 3.880975 3.395206 2.158876 1.089485 2.156693 9 H 3.395206 3.880975 3.416644 2.156693 1.089485 10 H 2.158517 3.431428 3.911749 3.415659 2.166227 11 S 2.561218 2.561216 3.882564 4.848807 4.848810 12 O 3.734508 3.734509 5.066166 6.111495 6.111495 13 O 3.199176 3.199168 4.285796 5.133953 5.133962 14 C 2.451003 1.493096 2.560934 3.818758 4.276209 15 H 3.329770 2.171047 2.785799 4.129845 4.827314 16 H 3.075925 2.168443 3.077604 4.354381 4.860583 17 C 1.493096 2.451003 3.748903 4.276207 3.818757 18 H 2.168444 3.075934 4.349041 4.860593 4.354382 19 H 2.171046 3.329764 4.517385 4.827305 4.129841 6 7 8 9 10 6 C 0.000000 7 H 3.911749 0.000000 8 H 3.416644 2.486818 0.000000 9 H 2.158876 4.313066 2.483674 0.000000 10 H 1.088245 4.999962 4.313066 2.486818 0.000000 11 S 3.882569 4.401952 5.860800 5.860804 4.401960 12 O 5.066164 5.476344 7.122680 7.122680 5.476342 13 O 4.285814 4.760459 6.068321 6.068336 4.760488 14 C 3.748904 2.821673 4.709969 5.364464 4.608227 15 H 4.517395 2.678844 4.860917 5.895132 5.437865 16 H 4.349028 3.183531 5.192301 5.938507 5.182249 17 C 2.560934 4.608226 5.364462 4.709968 2.821673 18 H 3.077598 5.182265 5.938518 5.192299 3.183517 19 H 2.785801 5.437853 5.895120 4.860915 2.678853 11 12 13 14 15 11 S 0.000000 12 O 1.444941 0.000000 13 O 1.445154 2.489291 0.000000 14 C 1.784500 2.660863 2.639484 0.000000 15 H 2.441482 3.249487 2.817925 1.106895 0.000000 16 H 2.438747 2.780090 3.559065 1.107546 1.747535 17 C 1.784501 2.660860 2.639488 2.654803 3.621559 18 H 2.438746 2.780084 3.559067 3.178822 4.246427 19 H 2.441483 3.249485 2.817929 3.621557 4.478850 16 17 18 19 16 H 0.000000 17 C 3.178818 0.000000 18 H 3.344218 1.107546 0.000000 19 H 4.246423 1.106895 1.747535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946456 0.7019988 0.6253742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4501741252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000285 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967424012064E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-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= 41 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 -0.000154559 0.000000390 0.000739705 2 6 -0.000154581 -0.000001081 0.000739653 3 6 -0.000290510 0.000034174 -0.000136210 4 6 -0.000444165 -0.000011180 -0.001121772 5 6 -0.000444116 0.000012062 -0.001121571 6 6 -0.000290447 -0.000034116 -0.000135949 7 1 -0.000023851 0.000002917 -0.000012643 8 1 -0.000036800 0.000004014 -0.000163479 9 1 -0.000036797 -0.000003877 -0.000163448 10 1 -0.000023842 -0.000002911 -0.000012603 11 16 0.000675027 -0.000000003 0.000184236 12 8 -0.000842404 0.000000588 -0.001754698 13 8 0.002490744 0.000000405 -0.000059342 14 6 -0.000162116 -0.000111483 0.001215156 15 1 -0.000023013 0.000043941 0.000155316 16 1 -0.000026715 -0.000077227 0.000138624 17 6 -0.000162123 0.000110366 0.001215106 18 1 -0.000026732 0.000077087 0.000138665 19 1 -0.000022999 -0.000044068 0.000155255 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490744 RMS 0.000561009 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 = 0.006392956 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94308 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711868 0.711548 -0.299985 2 6 0 -0.711764 -0.711393 -0.300591 3 6 0 -1.901025 -1.411714 -0.128881 4 6 0 -3.093902 -0.697692 0.065512 5 6 0 -3.094006 0.697186 0.066098 6 6 0 -1.901234 1.411548 -0.127689 7 1 0 -1.907546 -2.499944 -0.126110 8 1 0 -4.024110 -1.242260 0.224042 9 1 0 -4.024295 1.241482 0.225083 10 1 0 -1.907916 2.499775 -0.123999 11 16 0 1.710161 0.000062 0.145189 12 8 0 2.937876 0.000483 -0.616979 13 8 0 1.783331 -0.000559 1.588497 14 6 0 0.645023 -1.328141 -0.388549 15 1 0 0.736255 -2.236090 0.238191 16 1 0 0.877086 -1.680399 -1.412750 17 6 0 0.644830 1.328570 -0.387402 18 1 0 0.876846 1.681750 -1.411296 19 1 0 0.735925 2.235988 0.240126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422941 0.000000 3 C 2.439592 1.390783 0.000000 4 C 2.791708 2.410146 1.403770 0.000000 5 C 2.410146 2.791708 2.430777 1.394878 0.000000 6 C 1.390783 2.439592 2.823262 2.430777 1.403770 7 H 3.431262 2.158531 1.088254 2.166166 3.415592 8 H 3.881097 3.395394 2.158879 1.089483 2.156731 9 H 3.395394 3.881097 3.416579 2.156731 1.089483 10 H 2.158531 3.431262 3.911498 3.415592 2.166166 11 S 2.563321 2.563319 3.887015 4.855124 4.855126 12 O 3.731854 3.731855 5.064337 6.110286 6.110286 13 O 3.209280 3.209273 4.302932 5.156829 5.156836 14 C 2.451393 1.492979 2.560620 3.818796 4.276563 15 H 3.327952 2.170656 2.787398 4.131173 4.827486 16 H 3.079680 2.168020 3.072200 4.349680 4.858958 17 C 1.492979 2.451393 3.749315 4.276562 3.818795 18 H 2.168021 3.079688 4.350939 4.858966 4.349681 19 H 2.170655 3.327947 4.516127 4.827478 4.131170 6 7 8 9 10 6 C 0.000000 7 H 3.911498 0.000000 8 H 3.416579 2.486809 0.000000 9 H 2.158879 4.313031 2.483743 0.000000 10 H 1.088254 4.999720 4.313031 2.486809 0.000000 11 S 3.887020 4.405841 5.867831 5.867835 4.405849 12 O 5.064336 5.474597 7.121866 7.121866 5.474595 13 O 4.302948 4.775916 6.093433 6.093446 4.775941 14 C 3.749316 2.820923 4.709931 5.364890 4.608734 15 H 4.516135 2.681794 4.863021 5.895466 5.436105 16 H 4.350928 3.175102 5.185824 5.936617 5.185650 17 C 2.560620 4.608733 5.364888 4.709930 2.820923 18 H 3.072195 5.185664 5.936626 5.185822 3.175089 19 H 2.787399 5.436095 5.895456 4.863019 2.681802 11 12 13 14 15 11 S 0.000000 12 O 1.445056 0.000000 13 O 1.445161 2.489398 0.000000 14 C 1.784242 2.659812 2.639494 0.000000 15 H 2.440802 3.252800 2.813768 1.107022 0.000000 16 H 2.438265 2.775874 3.556772 1.107667 1.747636 17 C 1.784242 2.659809 2.639498 2.656712 3.620294 18 H 2.438265 2.775868 3.556773 3.187350 4.253239 19 H 2.440802 3.252799 2.813771 3.620292 4.472078 16 17 18 19 16 H 0.000000 17 C 3.187347 0.000000 18 H 3.362150 1.107667 0.000000 19 H 4.253236 1.107022 1.747636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966388 0.7006093 0.6240254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3716425147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.970269393732E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 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 -0.000148688 0.000000872 0.000709444 2 6 -0.000148707 -0.000001532 0.000709396 3 6 -0.000273473 0.000033405 -0.000133820 4 6 -0.000412885 -0.000011117 -0.001080064 5 6 -0.000412845 0.000011970 -0.001079889 6 6 -0.000273419 -0.000033344 -0.000133596 7 1 -0.000022419 0.000002856 -0.000012398 8 1 -0.000033295 0.000003978 -0.000157142 9 1 -0.000033292 -0.000003846 -0.000157116 10 1 -0.000022411 -0.000002849 -0.000012362 11 16 0.000635616 -0.000000008 0.000179002 12 8 -0.000843574 0.000000569 -0.001681042 13 8 0.002396149 0.000000381 -0.000080918 14 6 -0.000155495 -0.000107081 0.001178912 15 1 -0.000022390 0.000044234 0.000150246 16 1 -0.000025488 -0.000074577 0.000136120 17 6 -0.000155503 0.000106002 0.001178877 18 1 -0.000025504 0.000074442 0.000136162 19 1 -0.000022377 -0.000044356 0.000150188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396149 RMS 0.000540256 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 = 0.006700604 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18738 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713099 0.711460 -0.293328 2 6 0 -0.712995 -0.711311 -0.293934 3 6 0 -1.903520 -1.411585 -0.130167 4 6 0 -3.097834 -0.697703 0.055354 5 6 0 -3.097937 0.697205 0.055942 6 6 0 -1.903728 1.411420 -0.128973 7 1 0 -1.910010 -2.499825 -0.127521 8 1 0 -4.029228 -1.242287 0.206683 9 1 0 -4.029412 1.241523 0.207727 10 1 0 -1.910379 2.499656 -0.125405 11 16 0 1.712248 0.000062 0.145766 12 8 0 2.932149 0.000487 -0.629057 13 8 0 1.800276 -0.000557 1.588255 14 6 0 0.643479 -1.329094 -0.377393 15 1 0 0.733806 -2.232591 0.256096 16 1 0 0.874563 -1.689440 -1.399127 17 6 0 0.643285 1.329513 -0.376247 18 1 0 0.874321 1.690777 -1.397667 19 1 0 0.733476 2.232474 0.258025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422770 0.000000 3 C 2.439476 1.390883 0.000000 4 C 2.791823 2.410320 1.403720 0.000000 5 C 2.410320 2.791823 2.430692 1.394909 0.000000 6 C 1.390883 2.439476 2.823005 2.430692 1.403720 7 H 3.431098 2.158546 1.088262 2.166104 3.415528 8 H 3.881217 3.395579 2.158880 1.089480 2.156770 9 H 3.395579 3.881217 3.416515 2.156770 1.089480 10 H 2.158547 3.431098 3.911250 3.415528 2.166104 11 S 2.565385 2.565383 3.891358 4.861269 4.861271 12 O 3.729078 3.729080 5.062266 6.108729 6.108729 13 O 3.219375 3.219369 4.319963 5.179505 5.179512 14 C 2.451781 1.492864 2.560299 3.818814 4.276898 15 H 3.326084 2.170267 2.789039 4.132510 4.827631 16 H 3.083469 2.167609 3.066791 4.344996 4.857371 17 C 1.492864 2.451781 3.749719 4.276897 3.818814 18 H 2.167609 3.083476 4.352885 4.857378 4.344996 19 H 2.170266 3.326080 4.514822 4.827624 4.132507 6 7 8 9 10 6 C 0.000000 7 H 3.911250 0.000000 8 H 3.416515 2.486801 0.000000 9 H 2.158880 4.312997 2.483810 0.000000 10 H 1.088262 4.999481 4.312997 2.486801 0.000000 11 S 3.891362 4.409634 5.874665 5.874668 4.409641 12 O 5.062265 5.472623 7.120654 7.120653 5.472621 13 O 4.319976 4.791289 6.118312 6.118323 4.791310 14 C 3.749719 2.820169 4.709869 5.365291 4.609231 15 H 4.514829 2.684835 4.865145 5.895766 5.434282 16 H 4.352875 3.166632 5.179357 5.934770 5.189103 17 C 2.560299 4.609231 5.365290 4.709869 2.820169 18 H 3.066787 5.189115 5.934778 5.179355 3.166621 19 H 2.789041 5.434273 5.895757 4.865143 2.684842 11 12 13 14 15 11 S 0.000000 12 O 1.445167 0.000000 13 O 1.445172 2.489500 0.000000 14 C 1.783990 2.658784 2.639501 0.000000 15 H 2.440136 3.256201 2.809624 1.107147 0.000000 16 H 2.437792 2.771736 3.554395 1.107786 1.747738 17 C 1.783990 2.658781 2.639504 2.658607 3.618927 18 H 2.437791 2.771731 3.554396 3.195914 4.259988 19 H 2.440136 3.256200 2.809626 3.618926 4.465066 16 17 18 19 16 H 0.000000 17 C 3.195911 0.000000 18 H 3.380217 1.107786 0.000000 19 H 4.259985 1.107147 1.747738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985519 0.6992590 0.6227150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2952114581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.973010619929E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-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= 39 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 -0.000142877 0.000001377 0.000679965 2 6 -0.000142893 -0.000002006 0.000679925 3 6 -0.000256995 0.000032643 -0.000131261 4 6 -0.000383040 -0.000011019 -0.001039135 5 6 -0.000383006 0.000011844 -0.001038981 6 6 -0.000256951 -0.000032579 -0.000131069 7 1 -0.000021035 0.000002796 -0.000012134 8 1 -0.000029970 0.000003941 -0.000150941 9 1 -0.000029968 -0.000003814 -0.000150919 10 1 -0.000021029 -0.000002790 -0.000012104 11 16 0.000597879 -0.000000013 0.000173654 12 8 -0.000843003 0.000000548 -0.001608799 13 8 0.002303005 0.000000360 -0.000101155 14 6 -0.000148976 -0.000102686 0.001142768 15 1 -0.000021761 0.000044484 0.000145148 16 1 -0.000024316 -0.000071896 0.000133579 17 6 -0.000148984 0.000101647 0.001142746 18 1 -0.000024331 0.000071765 0.000133620 19 1 -0.000021749 -0.000044602 0.000145093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303005 RMS 0.000519910 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 = 0.007028977 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43169 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714322 0.711372 -0.286702 2 6 0 -0.714218 -0.711229 -0.287309 3 6 0 -1.905952 -1.411459 -0.131476 4 6 0 -3.101627 -0.697715 0.045206 5 6 0 -3.101730 0.697225 0.045795 6 6 0 -1.906160 1.411294 -0.130279 7 1 0 -1.912409 -2.499707 -0.128954 8 1 0 -4.034147 -1.242313 0.189366 9 1 0 -4.034331 1.241563 0.190413 10 1 0 -1.912777 2.499539 -0.126835 11 16 0 1.714277 0.000062 0.146346 12 8 0 2.926212 0.000492 -0.641075 13 8 0 1.817190 -0.000554 1.587863 14 6 0 0.641938 -1.330038 -0.366165 15 1 0 0.731339 -2.228970 0.274130 16 1 0 0.872087 -1.698544 -1.385324 17 6 0 0.641744 1.330447 -0.365019 18 1 0 0.871843 1.699867 -1.383858 19 1 0 0.731011 2.228838 0.276054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422602 0.000000 3 C 2.439362 1.390983 0.000000 4 C 2.791937 2.410491 1.403668 0.000000 5 C 2.410491 2.791937 2.430608 1.394941 0.000000 6 C 1.390983 2.439362 2.822753 2.430608 1.403668 7 H 3.430937 2.158562 1.088270 2.166043 3.415464 8 H 3.881335 3.395761 2.158880 1.089478 2.156808 9 H 3.395761 3.881335 3.416450 2.156808 1.089478 10 H 2.158562 3.430937 3.911006 3.415464 2.166043 11 S 2.567408 2.567407 3.895591 4.867242 4.867244 12 O 3.726181 3.726182 5.059951 6.106825 6.106825 13 O 3.229456 3.229451 4.336884 5.201979 5.201984 14 C 2.452165 1.492750 2.559972 3.818814 4.277214 15 H 3.324167 2.169882 2.790725 4.133857 4.827751 16 H 3.087290 2.167208 3.061381 4.340331 4.855824 17 C 1.492750 2.452165 3.750113 4.277213 3.818813 18 H 2.167209 3.087296 4.354877 4.855830 4.340331 19 H 2.169881 3.324163 4.513470 4.827745 4.133855 6 7 8 9 10 6 C 0.000000 7 H 3.911006 0.000000 8 H 3.416450 2.486793 0.000000 9 H 2.158880 4.312963 2.483876 0.000000 10 H 1.088270 4.999246 4.312963 2.486793 0.000000 11 S 3.895595 4.413330 5.881303 5.881305 4.413336 12 O 5.059950 5.470422 7.119045 7.119044 5.470420 13 O 4.336895 4.806572 6.142955 6.142965 4.806590 14 C 3.750113 2.819412 4.709786 5.365669 4.609719 15 H 4.513477 2.687970 4.867293 5.896034 5.432396 16 H 4.354869 3.158124 5.172903 5.932968 5.192606 17 C 2.559971 4.609719 5.365668 4.709786 2.819412 18 H 3.061377 5.192617 5.932975 5.172901 3.158115 19 H 2.790726 5.432388 5.896027 4.867291 2.687975 11 12 13 14 15 11 S 0.000000 12 O 1.445275 0.000000 13 O 1.445186 2.489598 0.000000 14 C 1.783744 2.657780 2.639502 0.000000 15 H 2.439483 3.259689 2.805495 1.107272 0.000000 16 H 2.437326 2.767681 3.551934 1.107903 1.747842 17 C 1.783745 2.657778 2.639505 2.660485 3.617456 18 H 2.437326 2.767677 3.551935 3.204510 4.266665 19 H 2.439484 3.259688 2.805498 3.617455 4.457809 16 17 18 19 16 H 0.000000 17 C 3.204507 0.000000 18 H 3.398411 1.107903 0.000000 19 H 4.266663 1.107272 1.747842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003868 0.6979479 0.6214429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2208833021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.975649621806E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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= 39 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 -0.000137111 0.000001861 0.000651260 2 6 -0.000137124 -0.000002461 0.000651224 3 6 -0.000241134 0.000031898 -0.000128541 4 6 -0.000354562 -0.000010942 -0.000998984 5 6 -0.000354534 0.000011739 -0.000998847 6 6 -0.000241098 -0.000031833 -0.000128380 7 1 -0.000019705 0.000002736 -0.000011857 8 1 -0.000026809 0.000003906 -0.000144878 9 1 -0.000026807 -0.000003784 -0.000144859 10 1 -0.000019700 -0.000002730 -0.000011831 11 16 0.000561710 -0.000000016 0.000168235 12 8 -0.000840715 0.000000528 -0.001538013 13 8 0.002211358 0.000000341 -0.000120065 14 6 -0.000142558 -0.000098306 0.001106745 15 1 -0.000021127 0.000044690 0.000140032 16 1 -0.000023194 -0.000069188 0.000131001 17 6 -0.000142567 0.000097304 0.001106734 18 1 -0.000023207 0.000069061 0.000131043 19 1 -0.000021115 -0.000044805 0.000139980 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211358 RMS 0.000499969 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 = 0.007380331 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67599 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715537 0.711286 -0.280106 2 6 0 -0.715433 -0.711149 -0.280714 3 6 0 -1.908320 -1.411334 -0.132806 4 6 0 -3.105282 -0.697728 0.035068 5 6 0 -3.105385 0.697246 0.035658 6 6 0 -1.908527 1.411170 -0.131608 7 1 0 -1.914742 -2.499591 -0.130408 8 1 0 -4.038868 -1.242338 0.172091 9 1 0 -4.039051 1.241602 0.173140 10 1 0 -1.915109 2.499424 -0.128287 11 16 0 1.716246 0.000062 0.146929 12 8 0 2.920068 0.000496 -0.653030 13 8 0 1.834070 -0.000552 1.587321 14 6 0 0.640402 -1.330974 -0.354867 15 1 0 0.728856 -2.225225 0.292290 16 1 0 0.869656 -1.707707 -1.371340 17 6 0 0.640208 1.331372 -0.353721 18 1 0 0.869411 1.709017 -1.369867 19 1 0 0.728529 2.225077 0.294209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422435 0.000000 3 C 2.439251 1.391084 0.000000 4 C 2.792049 2.410659 1.403615 0.000000 5 C 2.410659 2.792049 2.430526 1.394973 0.000000 6 C 1.391084 2.439251 2.822505 2.430526 1.403615 7 H 3.430777 2.158578 1.088279 2.165983 3.415403 8 H 3.881450 3.395941 2.158879 1.089476 2.156847 9 H 3.395941 3.881450 3.416386 2.156847 1.089476 10 H 2.158578 3.430777 3.910767 3.415403 2.165983 11 S 2.569390 2.569389 3.899714 4.873044 4.873046 12 O 3.723159 3.723160 5.057393 6.104575 6.104575 13 O 3.239521 3.239516 4.353691 5.224246 5.224251 14 C 2.452546 1.492639 2.559639 3.818796 4.277512 15 H 3.322199 2.169500 2.792458 4.135218 4.827847 16 H 3.091142 2.166819 3.055970 4.335687 4.854318 17 C 1.492639 2.452546 3.750498 4.277511 3.818796 18 H 2.166819 3.091147 4.356914 4.854323 4.335688 19 H 2.169500 3.322196 4.512073 4.827841 4.135216 6 7 8 9 10 6 C 0.000000 7 H 3.910767 0.000000 8 H 3.416386 2.486786 0.000000 9 H 2.158879 4.312929 2.483940 0.000000 10 H 1.088279 4.999016 4.312929 2.486786 0.000000 11 S 3.899717 4.416928 5.887744 5.887746 4.416933 12 O 5.057392 5.467993 7.117039 7.117039 5.467991 13 O 4.353701 4.821761 6.167358 6.167366 4.821777 14 C 3.750498 2.818654 4.709683 5.366025 4.610197 15 H 4.512078 2.691201 4.869467 5.896272 5.430446 16 H 4.356907 3.149582 5.166465 5.931210 5.196158 17 C 2.559639 4.610197 5.366024 4.709682 2.818654 18 H 3.055967 5.196167 5.931217 5.166464 3.149574 19 H 2.792459 5.430439 5.896266 4.869466 2.691206 11 12 13 14 15 11 S 0.000000 12 O 1.445379 0.000000 13 O 1.445203 2.489692 0.000000 14 C 1.783506 2.656800 2.639500 0.000000 15 H 2.438846 3.263261 2.801387 1.107395 0.000000 16 H 2.436869 2.763714 3.549387 1.108018 1.747946 17 C 1.783506 2.656798 2.639502 2.662346 3.615878 18 H 2.436868 2.763710 3.549388 3.213131 4.273264 19 H 2.438846 3.263260 2.801390 3.615876 4.450303 16 17 18 19 16 H 0.000000 17 C 3.213129 0.000000 18 H 3.416725 1.108018 0.000000 19 H 4.273262 1.107395 1.747946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021451 0.6966757 0.6202089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1486609274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.978188320330E-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=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 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 -0.000131414 0.000002344 0.000623311 2 6 -0.000131424 -0.000002917 0.000623280 3 6 -0.000225853 0.000031167 -0.000125682 4 6 -0.000327432 -0.000010859 -0.000959605 5 6 -0.000327408 0.000011627 -0.000959487 6 6 -0.000225824 -0.000031100 -0.000125547 7 1 -0.000018426 0.000002678 -0.000011567 8 1 -0.000023811 0.000003872 -0.000138947 9 1 -0.000023811 -0.000003754 -0.000138932 10 1 -0.000018422 -0.000002671 -0.000011545 11 16 0.000527108 -0.000000019 0.000162762 12 8 -0.000836794 0.000000507 -0.001468695 13 8 0.002121244 0.000000324 -0.000137650 14 6 -0.000136253 -0.000093950 0.001070870 15 1 -0.000020488 0.000044850 0.000134900 16 1 -0.000022120 -0.000066455 0.000128388 17 6 -0.000136261 0.000092984 0.001070867 18 1 -0.000022133 0.000066332 0.000128430 19 1 -0.000020477 -0.000044961 0.000134850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121244 RMS 0.000480429 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 = 0.007755939 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92030 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716742 0.711200 -0.273541 2 6 0 -0.716638 -0.711070 -0.274149 3 6 0 -1.910622 -1.411212 -0.134158 4 6 0 -3.108801 -0.697740 0.024941 5 6 0 -3.108903 0.697266 0.025533 6 6 0 -1.910829 1.411049 -0.132959 7 1 0 -1.917008 -2.499478 -0.131884 8 1 0 -4.043393 -1.242361 0.154858 9 1 0 -4.043575 1.241640 0.155909 10 1 0 -1.917374 2.499311 -0.129759 11 16 0 1.718156 0.000062 0.147513 12 8 0 2.913716 0.000500 -0.664920 13 8 0 1.850914 -0.000550 1.586625 14 6 0 0.638871 -1.331898 -0.343499 15 1 0 0.726358 -2.221353 0.310571 16 1 0 0.867272 -1.716926 -1.357176 17 6 0 0.638677 1.332286 -0.342353 18 1 0 0.867024 1.718222 -1.355697 19 1 0 0.726032 2.221189 0.312485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422270 0.000000 3 C 2.439142 1.391185 0.000000 4 C 2.792159 2.410824 1.403562 0.000000 5 C 2.410824 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439142 2.822261 2.430444 1.403562 7 H 3.430621 2.158594 1.088287 2.165923 3.415343 8 H 3.881563 3.396117 2.158877 1.089474 2.156885 9 H 3.396117 3.881563 3.416321 2.156885 1.089474 10 H 2.158594 3.430621 3.910531 3.415343 2.165923 11 S 2.571330 2.571329 3.903725 4.878675 4.878676 12 O 3.720013 3.720014 5.054590 6.101979 6.101979 13 O 3.249564 3.249560 4.370379 5.246303 5.246307 14 C 2.452923 1.492529 2.559303 3.818762 4.277792 15 H 3.320180 2.169122 2.794240 4.136596 4.827920 16 H 3.095023 2.166441 3.050562 4.331067 4.852852 17 C 1.492529 2.452924 3.750874 4.277791 3.818762 18 H 2.166442 3.095027 4.358995 4.852857 4.331067 19 H 2.169122 3.320177 4.510629 4.827916 4.136594 6 7 8 9 10 6 C 0.000000 7 H 3.910531 0.000000 8 H 3.416321 2.486780 0.000000 9 H 2.158877 4.312896 2.484001 0.000000 10 H 1.088287 4.998789 4.312896 2.486780 0.000000 11 S 3.903727 4.420427 5.893990 5.893992 4.420431 12 O 5.054589 5.465337 7.114640 7.114639 5.465335 13 O 4.370388 4.836853 6.191518 6.191525 4.836866 14 C 3.750874 2.817896 4.709561 5.366359 4.610666 15 H 4.510634 2.694532 4.871673 5.896482 5.428433 16 H 4.358989 3.141010 5.160047 5.929499 5.199756 17 C 2.559302 4.610665 5.366358 4.709561 2.817896 18 H 3.050560 5.199764 5.929505 5.160046 3.141003 19 H 2.794241 5.428427 5.896477 4.871672 2.694536 11 12 13 14 15 11 S 0.000000 12 O 1.445479 0.000000 13 O 1.445223 2.489781 0.000000 14 C 1.783274 2.655846 2.639492 0.000000 15 H 2.438224 3.266917 2.797304 1.107516 0.000000 16 H 2.436420 2.759838 3.546755 1.108131 1.748052 17 C 1.783275 2.655844 2.639494 2.664185 3.614188 18 H 2.436420 2.759835 3.546755 3.221775 4.279777 19 H 2.438224 3.266917 2.797305 3.614187 4.442543 16 17 18 19 16 H 0.000000 17 C 3.221773 0.000000 18 H 3.435149 1.108131 0.000000 19 H 4.279775 1.107516 1.748052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038285 0.6954424 0.6190128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0785466083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.980628623307E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 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 -0.000125795 0.000002830 0.000596104 2 6 -0.000125804 -0.000003376 0.000596077 3 6 -0.000211149 0.000030449 -0.000122695 4 6 -0.000301615 -0.000010766 -0.000920999 5 6 -0.000301596 0.000011506 -0.000920898 6 6 -0.000211124 -0.000030381 -0.000122582 7 1 -0.000017198 0.000002621 -0.000011266 8 1 -0.000020973 0.000003838 -0.000133149 9 1 -0.000020972 -0.000003725 -0.000133136 10 1 -0.000017194 -0.000002614 -0.000011248 11 16 0.000494033 -0.000000021 0.000157250 12 8 -0.000831300 0.000000487 -0.001400856 13 8 0.002032694 0.000000308 -0.000153924 14 6 -0.000130057 -0.000089627 0.001035161 15 1 -0.000019847 0.000044964 0.000129759 16 1 -0.000021095 -0.000063703 0.000125742 17 6 -0.000130066 0.000088698 0.001035167 18 1 -0.000021107 0.000063584 0.000125783 19 1 -0.000019836 -0.000045072 0.000129710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032694 RMS 0.000461289 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 = 0.008157851 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16460 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717937 0.711116 -0.267006 2 6 0 -0.717833 -0.710991 -0.267613 3 6 0 -1.912859 -1.411092 -0.135531 4 6 0 -3.112182 -0.697753 0.014826 5 6 0 -3.112284 0.697287 0.015418 6 6 0 -1.913065 1.410930 -0.134330 7 1 0 -1.919206 -2.499366 -0.133379 8 1 0 -4.047722 -1.242384 0.137667 9 1 0 -4.047904 1.241677 0.138720 10 1 0 -1.919572 2.499200 -0.131252 11 16 0 1.720008 0.000062 0.148099 12 8 0 2.907158 0.000504 -0.676743 13 8 0 1.867717 -0.000547 1.585776 14 6 0 0.637345 -1.332812 -0.332064 15 1 0 0.723846 -2.217352 0.328968 16 1 0 0.864932 -1.726197 -1.342832 17 6 0 0.637150 1.333190 -0.330918 18 1 0 0.864683 1.727479 -1.341346 19 1 0 0.723520 2.217173 0.330876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422108 0.000000 3 C 2.439035 1.391285 0.000000 4 C 2.792266 2.410986 1.403508 0.000000 5 C 2.410986 2.792266 2.430364 1.395041 0.000000 6 C 1.391285 2.439035 2.822022 2.430364 1.403508 7 H 3.430466 2.158611 1.088294 2.165863 3.415285 8 H 3.881674 3.396290 2.158874 1.089472 2.156923 9 H 3.396290 3.881674 3.416257 2.156923 1.089472 10 H 2.158611 3.430466 3.910301 3.415285 2.165863 11 S 2.573224 2.573224 3.907623 4.884133 4.884134 12 O 3.716741 3.716742 5.051542 6.099039 6.099038 13 O 3.259582 3.259579 4.386945 5.268147 5.268150 14 C 2.453296 1.492421 2.558963 3.818714 4.278056 15 H 3.318109 2.168749 2.796073 4.137991 4.827974 16 H 3.098930 2.166075 3.045158 4.326473 4.851429 17 C 1.492421 2.453296 3.751241 4.278055 3.818714 18 H 2.166076 3.098934 4.361119 4.851433 4.326473 19 H 2.168748 3.318107 4.509140 4.827970 4.137990 6 7 8 9 10 6 C 0.000000 7 H 3.910301 0.000000 8 H 3.416258 2.486775 0.000000 9 H 2.158874 4.312864 2.484061 0.000000 10 H 1.088294 4.998567 4.312864 2.486775 0.000000 11 S 3.907625 4.423827 5.900041 5.900042 4.423830 12 O 5.051541 5.462452 7.111848 7.111847 5.462450 13 O 4.386952 4.851842 6.215432 6.215437 4.851853 14 C 3.751241 2.817140 4.709424 5.366674 4.611124 15 H 4.509144 2.697966 4.873912 5.896666 5.426355 16 H 4.361113 3.132410 5.153651 5.927835 5.203400 17 C 2.558963 4.611124 5.366673 4.709423 2.817140 18 H 3.045156 5.203406 5.927840 5.153650 3.132404 19 H 2.796074 5.426350 5.896662 4.873911 2.697969 11 12 13 14 15 11 S 0.000000 12 O 1.445576 0.000000 13 O 1.445245 2.489866 0.000000 14 C 1.783050 2.654917 2.639480 0.000000 15 H 2.437617 3.270656 2.793248 1.107636 0.000000 16 H 2.435980 2.756058 3.544036 1.108242 1.748158 17 C 1.783050 2.654916 2.639482 2.666001 3.612383 18 H 2.435979 2.756055 3.544036 3.230435 4.286196 19 H 2.437617 3.270656 2.793249 3.612382 4.434526 16 17 18 19 16 H 0.000000 17 C 3.230433 0.000000 18 H 3.453675 1.108242 0.000000 19 H 4.286194 1.107636 1.748158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054388 0.6942478 0.6178544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0105422561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.982972422891E-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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 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 -0.000120259 0.000003310 0.000569628 2 6 -0.000120267 -0.000003830 0.000569605 3 6 -0.000197019 0.000029747 -0.000119590 4 6 -0.000277073 -0.000010671 -0.000883162 5 6 -0.000277059 0.000011383 -0.000883075 6 6 -0.000197000 -0.000029678 -0.000119499 7 1 -0.000016019 0.000002565 -0.000010955 8 1 -0.000018288 0.000003805 -0.000127482 9 1 -0.000018288 -0.000003696 -0.000127472 10 1 -0.000016016 -0.000002558 -0.000010940 11 16 0.000462452 -0.000000022 0.000151713 12 8 -0.000824291 0.000000466 -0.001334509 13 8 0.001945732 0.000000293 -0.000168898 14 6 -0.000123979 -0.000085347 0.000999640 15 1 -0.000019202 0.000045030 0.000124612 16 1 -0.000020117 -0.000060934 0.000123064 17 6 -0.000123987 0.000084453 0.000999652 18 1 -0.000020128 0.000060820 0.000123104 19 1 -0.000019192 -0.000045134 0.000124565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945732 RMS 0.000442543 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 = 0.008585377 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40891 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719120 0.711033 -0.260500 2 6 0 -0.719017 -0.710914 -0.261108 3 6 0 -1.915029 -1.410975 -0.136923 4 6 0 -3.115426 -0.697766 0.004723 5 6 0 -3.115528 0.697309 0.005316 6 6 0 -1.915235 1.410813 -0.135722 7 1 0 -1.921336 -2.499257 -0.134893 8 1 0 -4.051856 -1.242406 0.120518 9 1 0 -4.052038 1.241713 0.121573 10 1 0 -1.921702 2.499092 -0.132764 11 16 0 1.721800 0.000061 0.148686 12 8 0 2.900393 0.000508 -0.688496 13 8 0 1.884477 -0.000545 1.584772 14 6 0 0.635824 -1.333712 -0.320562 15 1 0 0.721320 -2.213221 0.347475 16 1 0 0.862637 -1.735514 -1.328308 17 6 0 0.635630 1.334080 -0.319416 18 1 0 0.862386 1.736782 -1.326815 19 1 0 0.720996 2.213026 0.349379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421947 0.000000 3 C 2.438932 1.391385 0.000000 4 C 2.792371 2.411144 1.403454 0.000000 5 C 2.411144 2.792371 2.430286 1.395075 0.000000 6 C 1.391385 2.438932 2.821788 2.430286 1.403454 7 H 3.430315 2.158627 1.088302 2.165805 3.415228 8 H 3.881782 3.396460 2.158871 1.089469 2.156960 9 H 3.396460 3.881782 3.416194 2.156960 1.089469 10 H 2.158627 3.430315 3.910075 3.415228 2.165805 11 S 2.575074 2.575073 3.911409 4.889421 4.889422 12 O 3.713342 3.713342 5.048248 6.095754 6.095754 13 O 3.269570 3.269568 4.403384 5.289773 5.289776 14 C 2.453664 1.492316 2.558622 3.818653 4.278304 15 H 3.315987 2.168380 2.797959 4.139408 4.828008 16 H 3.102864 2.165721 3.039761 4.321906 4.850049 17 C 1.492316 2.453664 3.751598 4.278304 3.818653 18 H 2.165722 3.102867 4.363284 4.850052 4.321906 19 H 2.168379 3.315985 4.507604 4.828004 4.139407 6 7 8 9 10 6 C 0.000000 7 H 3.910075 0.000000 8 H 3.416194 2.486770 0.000000 9 H 2.158871 4.312832 2.484119 0.000000 10 H 1.088302 4.998349 4.312832 2.486770 0.000000 11 S 3.911411 4.427126 5.905897 5.905899 4.427129 12 O 5.048247 5.459338 7.108665 7.108664 5.459337 13 O 4.403390 4.866726 6.239095 6.239100 4.866735 14 C 3.751599 2.816387 4.709272 5.366969 4.611572 15 H 4.507608 2.701504 4.876187 5.896825 5.424213 16 H 4.363280 3.123787 5.147280 5.926219 5.207087 17 C 2.558622 4.611572 5.366968 4.709271 2.816387 18 H 3.039760 5.207092 5.926223 5.147280 3.123782 19 H 2.797960 5.424209 5.896821 4.876187 2.701508 11 12 13 14 15 11 S 0.000000 12 O 1.445668 0.000000 13 O 1.445270 2.489946 0.000000 14 C 1.782832 2.654014 2.639463 0.000000 15 H 2.437026 3.274476 2.789224 1.107755 0.000000 16 H 2.435548 2.752378 3.541230 1.108350 1.748264 17 C 1.782832 2.654013 2.639465 2.667792 3.610462 18 H 2.435548 2.752376 3.541231 3.239107 4.292514 19 H 2.437026 3.274476 2.789226 3.610461 4.426248 16 17 18 19 16 H 0.000000 17 C 3.239105 0.000000 18 H 3.472297 1.108350 0.000000 19 H 4.292513 1.107755 1.748264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069777 0.6930918 0.6167335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9446520512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.985221592641E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=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= 37 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 -0.000114816 0.000003779 0.000543878 2 6 -0.000114822 -0.000004273 0.000543857 3 6 -0.000183453 0.000029060 -0.000116386 4 6 -0.000253775 -0.000010565 -0.000846095 5 6 -0.000253764 0.000011250 -0.000846020 6 6 -0.000183437 -0.000028991 -0.000116312 7 1 -0.000014893 0.000002507 -0.000010635 8 1 -0.000015754 0.000003772 -0.000121943 9 1 -0.000015753 -0.000003668 -0.000121935 10 1 -0.000014891 -0.000002501 -0.000010622 11 16 0.000432329 -0.000000024 0.000146151 12 8 -0.000815806 0.000000445 -0.001269680 13 8 0.001860398 0.000000281 -0.000182525 14 6 -0.000118041 -0.000081160 0.000964323 15 1 -0.000018554 0.000045046 0.000119478 16 1 -0.000019183 -0.000058143 0.000120327 17 6 -0.000118049 0.000080301 0.000964341 18 1 -0.000019192 0.000058032 0.000120366 19 1 -0.000018544 -0.000045146 0.000119432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860398 RMS 0.000424191 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 = 0.009037752 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 = 14.65321 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720292 0.710952 -0.254023 2 6 0 -0.720188 -0.710838 -0.254631 3 6 0 -1.917132 -1.410860 -0.138336 4 6 0 -3.118533 -0.697780 -0.005369 5 6 0 -3.118635 0.697330 -0.004775 6 6 0 -1.917338 1.410699 -0.137133 7 1 0 -1.923397 -2.499150 -0.136426 8 1 0 -4.055798 -1.242427 0.103412 9 1 0 -4.055979 1.241748 0.104468 10 1 0 -1.923763 2.498986 -0.134295 11 16 0 1.723533 0.000061 0.149275 12 8 0 2.893424 0.000512 -0.700176 13 8 0 1.901190 -0.000543 1.583612 14 6 0 0.634310 -1.334599 -0.308996 15 1 0 0.718782 -2.208958 0.366089 16 1 0 0.860385 -1.744873 -1.313605 17 6 0 0.634115 1.334956 -0.307850 18 1 0 0.860132 1.746128 -1.312105 19 1 0 0.718458 2.208747 0.367987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421790 0.000000 3 C 2.438830 1.391484 0.000000 4 C 2.792474 2.411298 1.403399 0.000000 5 C 2.411298 2.792474 2.430209 1.395110 0.000000 6 C 1.391484 2.438830 2.821560 2.430209 1.403399 7 H 3.430167 2.158644 1.088309 2.165747 3.415173 8 H 3.881887 3.396626 2.158866 1.089468 2.156997 9 H 3.396626 3.881887 3.416131 2.156997 1.089468 10 H 2.158644 3.430167 3.909854 3.415173 2.165747 11 S 2.576877 2.576876 3.915081 4.894538 4.894538 12 O 3.709814 3.709815 5.044709 6.092126 6.092126 13 O 3.279526 3.279524 4.419692 5.311178 5.311181 14 C 2.454026 1.492213 2.558280 3.818581 4.278537 15 H 3.313811 2.168015 2.799901 4.140848 4.828024 16 H 3.106820 2.165379 3.034373 4.317369 4.848710 17 C 1.492213 2.454027 3.751947 4.278537 3.818581 18 H 2.165380 3.106823 4.365490 4.848713 4.317369 19 H 2.168015 3.313809 4.506024 4.828022 4.140847 6 7 8 9 10 6 C 0.000000 7 H 3.909854 0.000000 8 H 3.416131 2.486766 0.000000 9 H 2.158866 4.312801 2.484176 0.000000 10 H 1.088309 4.998136 4.312801 2.486766 0.000000 11 S 3.915082 4.430325 5.911560 5.911561 4.430327 12 O 5.044708 5.455996 7.105092 7.105092 5.455995 13 O 4.419697 4.881499 6.262505 6.262509 4.881507 14 C 3.751947 2.815640 4.709107 5.367246 4.612009 15 H 4.506027 2.705151 4.878503 5.896962 5.422007 16 H 4.365486 3.115145 5.140938 5.924650 5.210815 17 C 2.558280 4.612009 5.367246 4.709106 2.815640 18 H 3.034372 5.210820 5.924653 5.140937 3.115141 19 H 2.799901 5.422004 5.896959 4.878502 2.705154 11 12 13 14 15 11 S 0.000000 12 O 1.445757 0.000000 13 O 1.445298 2.490024 0.000000 14 C 1.782621 2.653138 2.639442 0.000000 15 H 2.436452 3.278376 2.785238 1.107871 0.000000 16 H 2.435126 2.748803 3.538338 1.108456 1.748370 17 C 1.782621 2.653137 2.639444 2.669556 3.608419 18 H 2.435126 2.748801 3.538338 3.247784 4.298723 19 H 2.436452 3.278376 2.785239 3.608419 4.417705 16 17 18 19 16 H 0.000000 17 C 3.247783 0.000000 18 H 3.491002 1.108456 0.000000 19 H 4.298722 1.107871 1.748370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084468 0.6919743 0.6156500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8808723732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.987377984090E-01 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=1.41D-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= 37 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 -0.000109478 0.000004261 0.000518825 2 6 -0.000109483 -0.000004731 0.000518806 3 6 -0.000170454 0.000028391 -0.000113080 4 6 -0.000231685 -0.000010459 -0.000809783 5 6 -0.000231676 0.000011116 -0.000809719 6 6 -0.000170440 -0.000028322 -0.000113020 7 1 -0.000013814 0.000002455 -0.000010308 8 1 -0.000013362 0.000003739 -0.000116533 9 1 -0.000013362 -0.000003640 -0.000116527 10 1 -0.000013812 -0.000002448 -0.000010298 11 16 0.000403617 -0.000000025 0.000140614 12 8 -0.000805939 0.000000425 -0.001206339 13 8 0.001776675 0.000000268 -0.000194950 14 6 -0.000112191 -0.000076983 0.000929228 15 1 -0.000017907 0.000045012 0.000114336 16 1 -0.000018292 -0.000055355 0.000117584 17 6 -0.000112200 0.000076157 0.000929251 18 1 -0.000018301 0.000055247 0.000117623 19 1 -0.000017897 -0.000045108 0.000114292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776675 RMS 0.000406223 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 = 0.009531083 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 = 14.89752 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721451 0.710871 -0.247574 2 6 0 -0.721347 -0.710764 -0.248182 3 6 0 -1.919166 -1.410748 -0.139766 4 6 0 -3.121504 -0.697793 -0.015448 5 6 0 -3.121606 0.697352 -0.014853 6 6 0 -1.919372 1.410588 -0.138563 7 1 0 -1.925390 -2.499045 -0.137975 8 1 0 -4.059547 -1.242448 0.086348 9 1 0 -4.059728 1.241782 0.087406 10 1 0 -1.925755 2.498883 -0.135843 11 16 0 1.725207 0.000061 0.149864 12 8 0 2.886251 0.000517 -0.711782 13 8 0 1.917853 -0.000540 1.582295 14 6 0 0.632802 -1.335471 -0.297367 15 1 0 0.716233 -2.204561 0.384802 16 1 0 0.858176 -1.754271 -1.298725 17 6 0 0.632607 1.335818 -0.296220 18 1 0 0.857921 1.755511 -1.297217 19 1 0 0.715910 2.204333 0.386696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421635 0.000000 3 C 2.438732 1.391583 0.000000 4 C 2.792575 2.411449 1.403344 0.000000 5 C 2.411449 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438732 2.821336 2.430133 1.403344 7 H 3.430021 2.158660 1.088317 2.165690 3.415120 8 H 3.881989 3.396789 2.158861 1.089466 2.157034 9 H 3.396789 3.881990 3.416069 2.157034 1.089466 10 H 2.158660 3.430021 3.909638 3.415120 2.165690 11 S 2.578632 2.578631 3.918638 4.899483 4.899484 12 O 3.706158 3.706158 5.040923 6.088156 6.088155 13 O 3.289446 3.289444 4.435865 5.332360 5.332362 14 C 2.454383 1.492112 2.557938 3.818497 4.278757 15 H 3.311583 2.167657 2.801899 4.142315 4.828025 16 H 3.110798 2.165049 3.028996 4.312864 4.847416 17 C 1.492112 2.454383 3.752286 4.278756 3.818497 18 H 2.165050 3.110800 4.367735 4.847418 4.312864 19 H 2.167656 3.311581 4.504398 4.828023 4.142314 6 7 8 9 10 6 C 0.000000 7 H 3.909638 0.000000 8 H 3.416069 2.486762 0.000000 9 H 2.158861 4.312770 2.484230 0.000000 10 H 1.088317 4.997928 4.312770 2.486762 0.000000 11 S 3.918639 4.433423 5.917029 5.917030 4.433425 12 O 5.040922 5.452426 7.101132 7.101132 5.452425 13 O 4.435869 4.896159 6.285658 6.285661 4.896165 14 C 3.752286 2.814899 4.708930 5.367506 4.612436 15 H 4.504401 2.708908 4.880861 5.897078 5.419737 16 H 4.367731 3.106487 5.134626 5.923130 5.214583 17 C 2.557938 4.612436 5.367506 4.708930 2.814899 18 H 3.028995 5.214587 5.923133 5.134625 3.106484 19 H 2.801900 5.419734 5.897075 4.880861 2.708911 11 12 13 14 15 11 S 0.000000 12 O 1.445841 0.000000 13 O 1.445328 2.490097 0.000000 14 C 1.782417 2.652289 2.639417 0.000000 15 H 2.435895 3.282353 2.781293 1.107986 0.000000 16 H 2.434714 2.745336 3.535359 1.108559 1.748477 17 C 1.782417 2.652288 2.639418 2.671289 3.606254 18 H 2.434714 2.745335 3.535359 3.256463 4.304816 19 H 2.435895 3.282353 2.781294 3.606253 4.408895 16 17 18 19 16 H 0.000000 17 C 3.256462 0.000000 18 H 3.509782 1.108559 0.000000 19 H 4.304815 1.107986 1.748477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098479 0.6908952 0.6146038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8192068131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.989443416419E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-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= 37 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 -0.000104244 0.000004730 0.000494460 2 6 -0.000104248 -0.000005177 0.000494443 3 6 -0.000158006 0.000027739 -0.000109683 4 6 -0.000210767 -0.000010349 -0.000774226 5 6 -0.000210760 0.000010979 -0.000774171 6 6 -0.000157995 -0.000027671 -0.000109638 7 1 -0.000012782 0.000002403 -0.000009975 8 1 -0.000011109 0.000003708 -0.000111250 9 1 -0.000011109 -0.000003613 -0.000111245 10 1 -0.000012781 -0.000002396 -0.000009967 11 16 0.000376281 -0.000000027 0.000135095 12 8 -0.000794716 0.000000405 -0.001144503 13 8 0.001694593 0.000000258 -0.000206127 14 6 -0.000106472 -0.000072877 0.000894369 15 1 -0.000017258 0.000044927 0.000109202 16 1 -0.000017444 -0.000052560 0.000114813 17 6 -0.000106480 0.000072085 0.000894396 18 1 -0.000017453 0.000052455 0.000114850 19 1 -0.000017249 -0.000045019 0.000109159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694593 RMS 0.000388634 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 = 0.010061347 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14182 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722596 0.710793 -0.241153 2 6 0 -0.722493 -0.710691 -0.241761 3 6 0 -1.921132 -1.410639 -0.141215 4 6 0 -3.124339 -0.697806 -0.025513 5 6 0 -3.124441 0.697373 -0.024918 6 6 0 -1.921338 1.410480 -0.140011 7 1 0 -1.927312 -2.498944 -0.139542 8 1 0 -4.063105 -1.242467 0.069326 9 1 0 -4.063286 1.241815 0.070385 10 1 0 -1.927677 2.498782 -0.137408 11 16 0 1.726822 0.000061 0.150453 12 8 0 2.878875 0.000521 -0.723310 13 8 0 1.934463 -0.000538 1.580820 14 6 0 0.631300 -1.336326 -0.285676 15 1 0 0.713673 -2.200029 0.403610 16 1 0 0.856008 -1.763701 -1.283666 17 6 0 0.631105 1.336663 -0.284529 18 1 0 0.855753 1.764928 -1.282151 19 1 0 0.713352 2.199785 0.405499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421484 0.000000 3 C 2.438636 1.391680 0.000000 4 C 2.792672 2.411596 1.403290 0.000000 5 C 2.411596 2.792672 2.430060 1.395180 0.000000 6 C 1.391680 2.438636 2.821118 2.430060 1.403290 7 H 3.429879 2.158677 1.088324 2.165634 3.415069 8 H 3.882089 3.396947 2.158855 1.089464 2.157070 9 H 3.396947 3.882089 3.416008 2.157070 1.089464 10 H 2.158677 3.429879 3.909428 3.415069 2.165634 11 S 2.580338 2.580338 3.922080 4.904257 4.904258 12 O 3.702372 3.702372 5.036891 6.083844 6.083843 13 O 3.299325 3.299324 4.451899 5.353314 5.353315 14 C 2.454733 1.492013 2.557597 3.818405 4.278962 15 H 3.309301 2.167304 2.803956 4.143809 4.828011 16 H 3.114795 2.164731 3.023633 4.308392 4.846164 17 C 1.492013 2.454733 3.752615 4.278962 3.818405 18 H 2.164732 3.114796 4.370017 4.846166 4.308392 19 H 2.167303 3.309300 4.502728 4.828009 4.143809 6 7 8 9 10 6 C 0.000000 7 H 3.909428 0.000000 8 H 3.416008 2.486759 0.000000 9 H 2.158855 4.312741 2.484282 0.000000 10 H 1.088324 4.997726 4.312741 2.486759 0.000000 11 S 3.922081 4.436419 5.922306 5.922307 4.436420 12 O 5.036890 5.448627 7.096786 7.096786 5.448626 13 O 4.451902 4.910701 6.308552 6.308554 4.910706 14 C 3.752616 2.814166 4.708745 5.367750 4.612852 15 H 4.502730 2.712778 4.883265 5.897175 5.417403 16 H 4.370014 3.097818 5.128348 5.921659 5.218388 17 C 2.557597 4.612851 5.367750 4.708745 2.814166 18 H 3.023632 5.218391 5.921661 5.128347 3.097815 19 H 2.803957 5.417400 5.897173 4.883265 2.712780 11 12 13 14 15 11 S 0.000000 12 O 1.445922 0.000000 13 O 1.445360 2.490167 0.000000 14 C 1.782220 2.651466 2.639388 0.000000 15 H 2.435355 3.286406 2.777393 1.108099 0.000000 16 H 2.434311 2.741982 3.532292 1.108660 1.748583 17 C 1.782220 2.651466 2.639389 2.672989 3.603962 18 H 2.434311 2.741981 3.532293 3.265137 4.310784 19 H 2.435355 3.286406 2.777394 3.603961 4.399814 16 17 18 19 16 H 0.000000 17 C 3.265136 0.000000 18 H 3.528629 1.108660 0.000000 19 H 4.310783 1.108099 1.748583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111826 0.6898543 0.6135947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7596560171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.991419698252E-01 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=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099126 0.000005196 0.000470771 2 6 -0.000099129 -0.000005620 0.000470754 3 6 -0.000146102 0.000027105 -0.000106208 4 6 -0.000190990 -0.000010232 -0.000739415 5 6 -0.000190985 0.000010836 -0.000739368 6 6 -0.000146093 -0.000027037 -0.000106175 7 1 -0.000011798 0.000002352 -0.000009637 8 1 -0.000008990 0.000003677 -0.000106090 9 1 -0.000008990 -0.000003587 -0.000106086 10 1 -0.000011797 -0.000002346 -0.000009630 11 16 0.000350297 -0.000000027 0.000129612 12 8 -0.000782199 0.000000384 -0.001084167 13 8 0.001614157 0.000000248 -0.000216086 14 6 -0.000100877 -0.000068846 0.000859757 15 1 -0.000016610 0.000044790 0.000104082 16 1 -0.000016637 -0.000049763 0.000112012 17 6 -0.000100885 0.000068086 0.000859787 18 1 -0.000016645 0.000049662 0.000112048 19 1 -0.000016602 -0.000044878 0.000104040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614157 RMS 0.000371420 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 = 0.010632192 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38613 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723728 0.710716 -0.234759 2 6 0 -0.723624 -0.710619 -0.235368 3 6 0 -1.923029 -1.410532 -0.142681 4 6 0 -3.127038 -0.697820 -0.035566 5 6 0 -3.127140 0.697395 -0.034971 6 6 0 -1.923235 1.410374 -0.141476 7 1 0 -1.929164 -2.498844 -0.141124 8 1 0 -4.066473 -1.242485 0.052346 9 1 0 -4.066655 1.241848 0.053406 10 1 0 -1.929529 2.498684 -0.138989 11 16 0 1.728377 0.000061 0.151043 12 8 0 2.871296 0.000525 -0.734760 13 8 0 1.951017 -0.000536 1.579187 14 6 0 0.629806 -1.337164 -0.273925 15 1 0 0.711105 -2.195360 0.422507 16 1 0 0.853883 -1.773160 -1.268431 17 6 0 0.629611 1.337491 -0.272778 18 1 0 0.853625 1.774372 -1.266909 19 1 0 0.710784 2.195100 0.424392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421335 0.000000 3 C 2.438543 1.391776 0.000000 4 C 2.792767 2.411738 1.403236 0.000000 5 C 2.411738 2.792767 2.429988 1.395215 0.000000 6 C 1.391776 2.438543 2.820906 2.429988 1.403236 7 H 3.429741 2.158693 1.088331 2.165579 3.415020 8 H 3.882186 3.397102 2.158849 1.089462 2.157106 9 H 3.397102 3.882186 3.415948 2.157106 1.089462 10 H 2.158693 3.429741 3.909223 3.415020 2.165579 11 S 2.581994 2.581994 3.925406 4.908861 4.908861 12 O 3.698455 3.698455 5.032613 6.079191 6.079191 13 O 3.309160 3.309159 4.467791 5.374037 5.374038 14 C 2.455076 1.491918 2.557259 3.818305 4.279155 15 H 3.306965 2.166957 2.806074 4.145334 4.827985 16 H 3.118809 2.164426 3.018286 4.303956 4.844956 17 C 1.491917 2.455076 3.752935 4.279155 3.818305 18 H 2.164426 3.118810 4.372335 4.844958 4.303957 19 H 2.166956 3.306964 4.501014 4.827983 4.145334 6 7 8 9 10 6 C 0.000000 7 H 3.909223 0.000000 8 H 3.415948 2.486757 0.000000 9 H 2.158849 4.312712 2.484333 0.000000 10 H 1.088331 4.997528 4.312712 2.486757 0.000000 11 S 3.925407 4.439313 5.927390 5.927391 4.439314 12 O 5.032612 5.444600 7.092056 7.092055 5.444599 13 O 4.467793 4.925121 6.331183 6.331185 4.925125 14 C 3.752936 2.813443 4.708551 5.367978 4.613256 15 H 4.501015 2.716763 4.885718 5.897255 5.415004 16 H 4.372333 3.089141 5.122106 5.920237 5.222228 17 C 2.557259 4.613256 5.367978 4.708551 2.813443 18 H 3.018285 5.222230 5.920239 5.122106 3.089138 19 H 2.806075 5.415002 5.897253 4.885718 2.716765 11 12 13 14 15 11 S 0.000000 12 O 1.445998 0.000000 13 O 1.445394 2.490233 0.000000 14 C 1.782030 2.650672 2.639356 0.000000 15 H 2.434833 3.290533 2.773543 1.108209 0.000000 16 H 2.433918 2.738744 3.529140 1.108758 1.748689 17 C 1.782030 2.650671 2.639357 2.674655 3.601541 18 H 2.433918 2.738743 3.529140 3.273801 4.316621 19 H 2.434833 3.290533 2.773544 3.601541 4.390460 16 17 18 19 16 H 0.000000 17 C 3.273800 0.000000 18 H 3.547532 1.108758 0.000000 19 H 4.316620 1.108209 1.748689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124525 0.6888515 0.6126225 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7022201505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000215 0.000000 0.000354 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993308598888E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094126 0.000005651 0.000447738 2 6 -0.000094128 -0.000006054 0.000447724 3 6 -0.000134742 0.000026490 -0.000102660 4 6 -0.000172317 -0.000010114 -0.000705339 5 6 -0.000172313 0.000010692 -0.000705300 6 6 -0.000134735 -0.000026423 -0.000102637 7 1 -0.000010860 0.000002303 -0.000009293 8 1 -0.000007001 0.000003647 -0.000101052 9 1 -0.000007001 -0.000003561 -0.000101050 10 1 -0.000010859 -0.000002297 -0.000009288 11 16 0.000325637 -0.000000027 0.000124170 12 8 -0.000768449 0.000000364 -0.001025319 13 8 0.001535368 0.000000238 -0.000224854 14 6 -0.000095403 -0.000064895 0.000825407 15 1 -0.000015962 0.000044599 0.000098979 16 1 -0.000015870 -0.000046968 0.000109181 17 6 -0.000095411 0.000064166 0.000825438 18 1 -0.000015877 0.000046870 0.000109216 19 1 -0.000015954 -0.000044683 0.000098938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535368 RMS 0.000354574 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 = 0.011248191 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63043 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724844 0.710640 -0.228392 2 6 0 -0.724741 -0.710550 -0.229000 3 6 0 -1.924855 -1.410429 -0.144164 4 6 0 -3.129601 -0.697833 -0.045605 5 6 0 -3.129703 0.697416 -0.045010 6 6 0 -1.925061 1.410271 -0.142958 7 1 0 -1.930946 -2.498748 -0.142721 8 1 0 -4.069653 -1.242502 0.035407 9 1 0 -4.069834 1.241879 0.036468 10 1 0 -1.931310 2.498588 -0.140585 11 16 0 1.729874 0.000061 0.151632 12 8 0 2.863516 0.000529 -0.746128 13 8 0 1.967512 -0.000534 1.577394 14 6 0 0.628318 -1.337984 -0.262117 15 1 0 0.708528 -2.190553 0.441488 16 1 0 0.851798 -1.782641 -1.253021 17 6 0 0.628123 1.338300 -0.260969 18 1 0 0.851539 1.783840 -1.251491 19 1 0 0.708208 2.190277 0.443368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391870 0.000000 4 C 2.792860 2.411877 1.403182 0.000000 5 C 2.411877 2.792860 2.429918 1.395249 0.000000 6 C 1.391870 2.438453 2.820700 2.429918 1.403182 7 H 3.429606 2.158709 1.088337 2.165526 3.414972 8 H 3.882280 3.397252 2.158842 1.089460 2.157141 9 H 3.397252 3.882280 3.415889 2.157141 1.089460 10 H 2.158709 3.429606 3.909024 3.414972 2.165526 11 S 2.583599 2.583599 3.928616 4.913294 4.913294 12 O 3.694407 3.694407 5.028088 6.074200 6.074200 13 O 3.318948 3.318947 4.483535 5.394527 5.394528 14 C 2.455412 1.491824 2.556923 3.818197 4.279336 15 H 3.304576 2.166616 2.808254 4.146892 4.827947 16 H 3.122838 2.164133 3.012957 4.299558 4.843793 17 C 1.491824 2.455412 3.753246 4.279336 3.818197 18 H 2.164133 3.122839 4.374688 4.843794 4.299558 19 H 2.166616 3.304575 4.499255 4.827945 4.146892 6 7 8 9 10 6 C 0.000000 7 H 3.909024 0.000000 8 H 3.415889 2.486755 0.000000 9 H 2.158842 4.312684 2.484381 0.000000 10 H 1.088337 4.997337 4.312684 2.486755 0.000000 11 S 3.928616 4.442104 5.932283 5.932283 4.442105 12 O 5.028087 5.440345 7.086943 7.086942 5.440344 13 O 4.483537 4.939417 6.353547 6.353549 4.939420 14 C 3.753246 2.812732 4.708351 5.368191 4.613649 15 H 4.499257 2.720865 4.888222 5.897319 5.412541 16 H 4.374686 3.080460 5.115904 5.918865 5.226101 17 C 2.556923 4.613649 5.368191 4.708351 2.812732 18 H 3.012956 5.226103 5.918866 5.115903 3.080458 19 H 2.808255 5.412540 5.897318 4.888222 2.720866 11 12 13 14 15 11 S 0.000000 12 O 1.446070 0.000000 13 O 1.445431 2.490297 0.000000 14 C 1.781846 2.649904 2.639320 0.000000 15 H 2.434329 3.294731 2.769749 1.108318 0.000000 16 H 2.433535 2.735626 3.525900 1.108853 1.748794 17 C 1.781846 2.649904 2.639321 2.676284 3.598988 18 H 2.433535 2.735625 3.525901 3.282450 4.322318 19 H 2.434329 3.294730 2.769749 3.598988 4.380831 16 17 18 19 16 H 0.000000 17 C 3.282449 0.000000 18 H 3.566482 1.108853 0.000000 19 H 4.322318 1.108318 1.748794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136594 0.6878868 0.6116872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6468994432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.995111854047E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089257 0.000006115 0.000425347 2 6 -0.000089258 -0.000006497 0.000425330 3 6 -0.000123901 0.000025895 -0.000099043 4 6 -0.000154720 -0.000009985 -0.000671982 5 6 -0.000154720 0.000010537 -0.000671957 6 6 -0.000123893 -0.000025829 -0.000099038 7 1 -0.000009968 0.000002256 -0.000008943 8 1 -0.000005136 0.000003618 -0.000096132 9 1 -0.000005136 -0.000003536 -0.000096135 10 1 -0.000009968 -0.000002250 -0.000008943 11 16 0.000302277 -0.000000025 0.000118744 12 8 -0.000753534 0.000000348 -0.000967926 13 8 0.001458228 0.000000224 -0.000232447 14 6 -0.000090049 -0.000061020 0.000791330 15 1 -0.000015314 0.000044352 0.000093895 16 1 -0.000015141 -0.000044177 0.000106322 17 6 -0.000090056 0.000060324 0.000791365 18 1 -0.000015146 0.000044086 0.000106357 19 1 -0.000015308 -0.000044435 0.000093857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458228 RMS 0.000338087 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 = 0.011914497 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87474 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725945 0.710567 -0.222051 2 6 0 -0.725842 -0.710482 -0.222659 3 6 0 -1.926611 -1.410328 -0.145662 4 6 0 -3.132030 -0.697846 -0.055631 5 6 0 -3.132131 0.697438 -0.055035 6 6 0 -1.926817 1.410172 -0.144457 7 1 0 -1.932656 -2.498654 -0.144332 8 1 0 -4.072644 -1.242519 0.018510 9 1 0 -4.072825 1.241909 0.019571 10 1 0 -1.933020 2.498496 -0.142195 11 16 0 1.731311 0.000061 0.152220 12 8 0 2.855537 0.000533 -0.757412 13 8 0 1.983944 -0.000532 1.575440 14 6 0 0.626839 -1.338784 -0.250252 15 1 0 0.705945 -2.185608 0.460547 16 1 0 0.849752 -1.792142 -1.237437 17 6 0 0.626644 1.339089 -0.249103 18 1 0 0.849492 1.793327 -1.235899 19 1 0 0.705626 2.185315 0.462422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421049 0.000000 3 C 2.438366 1.391963 0.000000 4 C 2.792949 2.412011 1.403129 0.000000 5 C 2.412011 2.792949 2.429850 1.395284 0.000000 6 C 1.391963 2.438366 2.820501 2.429850 1.403129 7 H 3.429474 2.158725 1.088344 2.165474 3.414926 8 H 3.882371 3.397398 2.158835 1.089459 2.157175 9 H 3.397398 3.882371 3.415831 2.157175 1.089459 10 H 2.158725 3.429474 3.908831 3.414926 2.165474 11 S 2.585151 2.585151 3.931708 4.917556 4.917557 12 O 3.690227 3.690227 5.023316 6.068870 6.068870 13 O 3.328684 3.328683 4.499130 5.414779 5.414780 14 C 2.455740 1.491734 2.556592 3.818085 4.279505 15 H 3.302133 2.166282 2.810498 4.148485 4.827899 16 H 3.126881 2.163853 3.007648 4.295199 4.842673 17 C 1.491734 2.455740 3.753546 4.279505 3.818085 18 H 2.163853 3.126882 4.377073 4.842674 4.295199 19 H 2.166282 3.302132 4.497453 4.827898 4.148484 6 7 8 9 10 6 C 0.000000 7 H 3.908831 0.000000 8 H 3.415831 2.486754 0.000000 9 H 2.158835 4.312656 2.484428 0.000000 10 H 1.088344 4.997151 4.312656 2.486754 0.000000 11 S 3.931709 4.444792 5.936984 5.936984 4.444793 12 O 5.023316 5.435862 7.081449 7.081449 5.435861 13 O 4.499131 4.953584 6.375643 6.375645 4.953587 14 C 3.753546 2.812033 4.708146 5.368391 4.614030 15 H 4.497455 2.725085 4.890780 5.897370 5.410015 16 H 4.377072 3.071780 5.109743 5.917542 5.230004 17 C 2.556592 4.614029 5.368391 4.708146 2.812033 18 H 3.007648 5.230006 5.917544 5.109743 3.071779 19 H 2.810498 5.410013 5.897369 4.890779 2.725086 11 12 13 14 15 11 S 0.000000 12 O 1.446138 0.000000 13 O 1.445469 2.490357 0.000000 14 C 1.781670 2.649165 2.639282 0.000000 15 H 2.433843 3.298997 2.766014 1.108424 0.000000 16 H 2.433163 2.732632 3.522575 1.108944 1.748898 17 C 1.781670 2.649165 2.639282 2.677873 3.596301 18 H 2.433163 2.732631 3.522575 3.291077 4.327870 19 H 2.433843 3.298997 2.766014 3.596301 4.370923 16 17 18 19 16 H 0.000000 17 C 3.291077 0.000000 18 H 3.585469 1.108944 0.000000 19 H 4.327869 1.108424 1.748898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148049 0.6869599 0.6107886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5936950533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.996831163184E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084481 0.000006504 0.000403554 2 6 -0.000084482 -0.000006864 0.000403548 3 6 -0.000113634 0.000025321 -0.000095367 4 6 -0.000138131 -0.000009911 -0.000639354 5 6 -0.000138128 0.000010438 -0.000639324 6 6 -0.000113630 -0.000025256 -0.000095359 7 1 -0.000009122 0.000002209 -0.000008596 8 1 -0.000003392 0.000003589 -0.000091333 9 1 -0.000003392 -0.000003511 -0.000091331 10 1 -0.000009121 -0.000002203 -0.000008592 11 16 0.000280170 -0.000000029 0.000113356 12 8 -0.000737448 0.000000325 -0.000912035 13 8 0.001382734 0.000000223 -0.000238815 14 6 -0.000084829 -0.000057269 0.000757532 15 1 -0.000014670 0.000044053 0.000088843 16 1 -0.000014468 -0.000041393 0.000103434 17 6 -0.000084838 0.000056606 0.000757569 18 1 -0.000014476 0.000041298 0.000103466 19 1 -0.000014662 -0.000044128 0.000088801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382734 RMS 0.000321952 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 = 0.012631081 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11904 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727030 0.710496 -0.215734 2 6 0 -0.726927 -0.710416 -0.216343 3 6 0 -1.928296 -1.410231 -0.147176 4 6 0 -3.134323 -0.697859 -0.065643 5 6 0 -3.134425 0.697459 -0.065046 6 6 0 -1.928501 1.410076 -0.145970 7 1 0 -1.934294 -2.498564 -0.145956 8 1 0 -4.075448 -1.242534 0.001654 9 1 0 -4.075629 1.241939 0.002716 10 1 0 -1.934658 2.498406 -0.143819 11 16 0 1.732690 0.000061 0.152808 12 8 0 2.847358 0.000537 -0.768611 13 8 0 2.000311 -0.000529 1.573327 14 6 0 0.625367 -1.339563 -0.238332 15 1 0 0.703356 -2.180523 0.479677 16 1 0 0.847746 -1.801655 -1.221680 17 6 0 0.625172 1.339858 -0.237184 18 1 0 0.847484 1.802826 -1.220134 19 1 0 0.703038 2.180213 0.481547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420912 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793036 2.412141 1.403076 0.000000 5 C 2.412141 2.793036 2.429784 1.395318 0.000000 6 C 1.392054 2.438282 2.820307 2.429784 1.403076 7 H 3.429347 2.158741 1.088350 2.165423 3.414882 8 H 3.882459 3.397539 2.158828 1.089457 2.157208 9 H 3.397539 3.882459 3.415774 2.157208 1.089457 10 H 2.158741 3.429347 3.908644 3.414882 2.165423 11 S 2.586651 2.586651 3.934683 4.921649 4.921649 12 O 3.685914 3.685914 5.018298 6.063203 6.063202 13 O 3.338366 3.338365 4.514570 5.434792 5.434792 14 C 2.456060 1.491646 2.556266 3.817967 4.279663 15 H 3.299635 2.165956 2.812808 4.150114 4.827842 16 H 3.130934 2.163585 3.002362 4.290881 4.841596 17 C 1.491646 2.456060 3.753836 4.279663 3.817967 18 H 2.163585 3.130935 4.379490 4.841597 4.290881 19 H 2.165956 3.299634 4.495609 4.827842 4.150114 6 7 8 9 10 6 C 0.000000 7 H 3.908644 0.000000 8 H 3.415774 2.486753 0.000000 9 H 2.158828 4.312630 2.484473 0.000000 10 H 1.088350 4.996971 4.312630 2.486753 0.000000 11 S 3.934683 4.447376 5.941494 5.941495 4.447377 12 O 5.018298 5.431151 7.075576 7.075576 5.431150 13 O 4.514572 4.967618 6.397467 6.397468 4.967621 14 C 3.753836 2.811349 4.707937 5.368577 4.614398 15 H 4.495610 2.729426 4.893394 5.897409 5.407425 16 H 4.379488 3.063105 5.103627 5.916269 5.233936 17 C 2.556266 4.614398 5.368577 4.707937 2.811349 18 H 3.002362 5.233938 5.916270 5.103627 3.063104 19 H 2.812808 5.407424 5.897408 4.893394 2.729427 11 12 13 14 15 11 S 0.000000 12 O 1.446201 0.000000 13 O 1.445508 2.490414 0.000000 14 C 1.781501 2.648454 2.639241 0.000000 15 H 2.433375 3.303330 2.762342 1.108528 0.000000 16 H 2.432801 2.729765 3.519165 1.109033 1.749001 17 C 1.781501 2.648453 2.639241 2.679421 3.593478 18 H 2.432801 2.729764 3.519165 3.299679 4.333267 19 H 2.433375 3.303330 2.762343 3.593477 4.360736 16 17 18 19 16 H 0.000000 17 C 3.299678 0.000000 18 H 3.604482 1.109033 0.000000 19 H 4.333266 1.108528 1.749001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158905 0.6860708 0.6099265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5426061598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.998468186225E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079885 0.000006978 0.000382394 2 6 -0.000079885 -0.000007321 0.000382379 3 6 -0.000103797 0.000024765 -0.000091645 4 6 -0.000122596 -0.000009753 -0.000607403 5 6 -0.000122596 0.000010254 -0.000607386 6 6 -0.000103793 -0.000024703 -0.000091651 7 1 -0.000008320 0.000002166 -0.000008241 8 1 -0.000001763 0.000003562 -0.000086645 9 1 -0.000001763 -0.000003487 -0.000086648 10 1 -0.000008320 -0.000002160 -0.000008242 11 16 0.000259222 -0.000000023 0.000108017 12 8 -0.000720258 0.000000308 -0.000857587 13 8 0.001308880 0.000000208 -0.000244077 14 6 -0.000079723 -0.000053583 0.000724022 15 1 -0.000014026 0.000043694 0.000083811 16 1 -0.000013812 -0.000038623 0.000100519 17 6 -0.000079730 0.000052947 0.000724056 18 1 -0.000013816 0.000038539 0.000100550 19 1 -0.000014020 -0.000043768 0.000083776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308880 RMS 0.000306160 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 = 0.013411789 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36334 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728098 0.710426 -0.209442 2 6 0 -0.727994 -0.710352 -0.210051 3 6 0 -1.929909 -1.410137 -0.148704 4 6 0 -3.136481 -0.697872 -0.075640 5 6 0 -3.136583 0.697480 -0.075044 6 6 0 -1.930114 1.409983 -0.147497 7 1 0 -1.935861 -2.498476 -0.147593 8 1 0 -4.078067 -1.242548 -0.015161 9 1 0 -4.078248 1.241967 -0.014099 10 1 0 -1.936225 2.498320 -0.145455 11 16 0 1.734009 0.000061 0.153395 12 8 0 2.838981 0.000541 -0.779722 13 8 0 2.016610 -0.000527 1.571051 14 6 0 0.623904 -1.340320 -0.226360 15 1 0 0.700763 -2.175297 0.498873 16 1 0 0.845778 -1.811177 -1.205753 17 6 0 0.623708 1.340604 -0.225211 18 1 0 0.845514 1.812334 -1.204199 19 1 0 0.700446 2.174970 0.500738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420779 0.000000 3 C 2.438201 1.392142 0.000000 4 C 2.793120 2.412267 1.403024 0.000000 5 C 2.412267 2.793120 2.429720 1.395352 0.000000 6 C 1.392142 2.438201 2.820120 2.429720 1.403024 7 H 3.429223 2.158756 1.088356 2.165374 3.414840 8 H 3.882544 3.397676 2.158820 1.089455 2.157241 9 H 3.397676 3.882544 3.415719 2.157241 1.089455 10 H 2.158756 3.429223 3.908463 3.414840 2.165374 11 S 2.588096 2.588096 3.937539 4.925570 4.925571 12 O 3.681468 3.681469 5.013034 6.057200 6.057199 13 O 3.347990 3.347989 4.529853 5.454561 5.454562 14 C 2.456370 1.491561 2.555946 3.817846 4.279811 15 H 3.297083 2.165637 2.815184 4.151782 4.827779 16 H 3.134996 2.163330 2.997102 4.286606 4.840564 17 C 1.491561 2.456370 3.754117 4.279811 3.817846 18 H 2.163330 3.134997 4.381936 4.840565 4.286606 19 H 2.165637 3.297082 4.493722 4.827779 4.151782 6 7 8 9 10 6 C 0.000000 7 H 3.908463 0.000000 8 H 3.415719 2.486753 0.000000 9 H 2.158820 4.312605 2.484516 0.000000 10 H 1.088356 4.996797 4.312605 2.486753 0.000000 11 S 3.937539 4.449857 5.945815 5.945815 4.449857 12 O 5.013033 5.426214 7.069327 7.069326 5.426213 13 O 4.529854 4.981517 6.419017 6.419018 4.981520 14 C 3.754117 2.810680 4.707727 5.368751 4.614755 15 H 4.493723 2.733889 4.896066 5.897439 5.404772 16 H 4.381934 3.054439 5.097557 5.915045 5.237894 17 C 2.555946 4.614755 5.368751 4.707727 2.810680 18 H 2.997101 5.237895 5.915046 5.097557 3.054437 19 H 2.815184 5.404771 5.897437 4.896066 2.733890 11 12 13 14 15 11 S 0.000000 12 O 1.446261 0.000000 13 O 1.445550 2.490468 0.000000 14 C 1.781339 2.647770 2.639198 0.000000 15 H 2.432927 3.307726 2.758740 1.108629 0.000000 16 H 2.432451 2.727029 3.515671 1.109118 1.749103 17 C 1.781339 2.647770 2.639198 2.680925 3.590515 18 H 2.432451 2.727028 3.515671 3.308248 4.338503 19 H 2.432927 3.307726 2.758740 3.590515 4.350268 16 17 18 19 16 H 0.000000 17 C 3.308248 0.000000 18 H 3.623511 1.109118 0.000000 19 H 4.338502 1.108629 1.749103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169180 0.6852193 0.6091008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4936319583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.100002454075 A.U. after 13 cycles NFock= 12 Conv=0.45D-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= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075384 0.000007344 0.000361792 2 6 -0.000075384 -0.000007666 0.000361787 3 6 -0.000094562 0.000024233 -0.000087860 4 6 -0.000107986 -0.000009683 -0.000576150 5 6 -0.000107985 0.000010160 -0.000576127 6 6 -0.000094558 -0.000024171 -0.000087862 7 1 -0.000007560 0.000002124 -0.000007887 8 1 -0.000000248 0.000003534 -0.000082078 9 1 -0.000000247 -0.000003464 -0.000082077 10 1 -0.000007560 -0.000002118 -0.000007884 11 16 0.000239494 -0.000000029 0.000102761 12 8 -0.000702018 0.000000286 -0.000804586 13 8 0.001236639 0.000000210 -0.000248227 14 6 -0.000074750 -0.000050034 0.000690795 15 1 -0.000013386 0.000043282 0.000078821 16 1 -0.000013181 -0.000035869 0.000097572 17 6 -0.000074758 0.000049430 0.000690833 18 1 -0.000013187 0.000035778 0.000097600 19 1 -0.000013378 -0.000043349 0.000078779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236639 RMS 0.000290702 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 = 0.014254471 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60765 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729149 0.710359 -0.203174 2 6 0 -0.729045 -0.710291 -0.203782 3 6 0 -1.931449 -1.410046 -0.150245 4 6 0 -3.138505 -0.697884 -0.085624 5 6 0 -3.138607 0.697501 -0.085027 6 6 0 -1.931654 1.409893 -0.149038 7 1 0 -1.937355 -2.498392 -0.149241 8 1 0 -4.080500 -1.242562 -0.031937 9 1 0 -4.080681 1.241995 -0.030874 10 1 0 -1.937719 2.498237 -0.147103 11 16 0 1.735269 0.000060 0.153980 12 8 0 2.830408 0.000545 -0.790742 13 8 0 2.032837 -0.000525 1.568614 14 6 0 0.622449 -1.341054 -0.214337 15 1 0 0.698167 -2.169931 0.518128 16 1 0 0.843846 -1.820702 -1.189656 17 6 0 0.622253 1.341328 -0.213187 18 1 0 0.843581 1.821844 -1.188094 19 1 0 0.697851 2.169587 0.519988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420650 0.000000 3 C 2.438124 1.392228 0.000000 4 C 2.793200 2.412388 1.402974 0.000000 5 C 2.412388 2.793200 2.429658 1.395385 0.000000 6 C 1.392228 2.438124 2.819940 2.429658 1.402974 7 H 3.429104 2.158771 1.088362 2.165326 3.414800 8 H 3.882625 3.397807 2.158812 1.089454 2.157272 9 H 3.397807 3.882625 3.415665 2.157272 1.089454 10 H 2.158771 3.429104 3.908289 3.414800 2.165326 11 S 2.589486 2.589486 3.940276 4.929322 4.929322 12 O 3.676890 3.676890 5.007523 6.050862 6.050861 13 O 3.357552 3.357551 4.544975 5.474084 5.474085 14 C 2.456671 1.491479 2.555633 3.817723 4.279949 15 H 3.294476 2.165326 2.817628 4.153491 4.827711 16 H 3.139065 2.163088 2.991869 4.282374 4.839575 17 C 1.491479 2.456671 3.754386 4.279949 3.817723 18 H 2.163088 3.139065 4.384409 4.839575 4.282375 19 H 2.165326 3.294476 4.491793 4.827710 4.153491 6 7 8 9 10 6 C 0.000000 7 H 3.908289 0.000000 8 H 3.415665 2.486753 0.000000 9 H 2.158812 4.312580 2.484557 0.000000 10 H 1.088362 4.996629 4.312580 2.486753 0.000000 11 S 3.940277 4.452233 5.949945 5.949946 4.452233 12 O 5.007523 5.421049 7.062702 7.062702 5.421049 13 O 4.544976 4.995278 6.440289 6.440289 4.995279 14 C 3.754386 2.810029 4.707515 5.368913 4.615098 15 H 4.491794 2.738475 4.898800 5.897459 5.402056 16 H 4.384408 3.045785 5.091537 5.913870 5.241875 17 C 2.555633 4.615098 5.368913 4.707515 2.810029 18 H 2.991868 5.241876 5.913871 5.091537 3.045784 19 H 2.817628 5.402056 5.897459 4.898800 2.738476 11 12 13 14 15 11 S 0.000000 12 O 1.446316 0.000000 13 O 1.445592 2.490519 0.000000 14 C 1.781184 2.647115 2.639154 0.000000 15 H 2.432498 3.312183 2.755211 1.108727 0.000000 16 H 2.432112 2.724427 3.512093 1.109200 1.749203 17 C 1.781184 2.647115 2.639154 2.682382 3.587411 18 H 2.432112 2.724426 3.512093 3.316779 4.343571 19 H 2.432498 3.312183 2.755211 3.587411 4.339518 16 17 18 19 16 H 0.000000 17 C 3.316779 0.000000 18 H 3.642546 1.109200 0.000000 19 H 4.343570 1.108727 1.749203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178887 0.6844054 0.6083115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4467728204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.100150179941 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071042 0.000007765 0.000341779 2 6 -0.000071042 -0.000008071 0.000341768 3 6 -0.000085760 0.000023720 -0.000084055 4 6 -0.000094355 -0.000009553 -0.000545556 5 6 -0.000094355 0.000010007 -0.000545537 6 6 -0.000085757 -0.000023662 -0.000084057 7 1 -0.000006844 0.000002083 -0.000007531 8 1 0.000001164 0.000003509 -0.000077609 9 1 0.000001164 -0.000003441 -0.000077610 10 1 -0.000006843 -0.000002078 -0.000007529 11 16 0.000220839 -0.000000025 0.000097560 12 8 -0.000682725 0.000000266 -0.000753022 13 8 0.001166014 0.000000204 -0.000251268 14 6 -0.000069893 -0.000046576 0.000657867 15 1 -0.000012748 0.000042810 0.000073858 16 1 -0.000012586 -0.000033130 0.000094600 17 6 -0.000069899 0.000045999 0.000657896 18 1 -0.000012591 0.000033048 0.000094625 19 1 -0.000012741 -0.000042873 0.000073821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166014 RMS 0.000275569 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 = 0.015171218 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85195 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730181 0.710294 -0.196927 2 6 0 -0.730078 -0.710231 -0.197536 3 6 0 -1.932917 -1.409959 -0.151799 4 6 0 -3.140395 -0.697897 -0.095593 5 6 0 -3.140497 0.697521 -0.094996 6 6 0 -1.933122 1.409807 -0.150592 7 1 0 -1.938777 -2.498311 -0.150901 8 1 0 -4.082750 -1.242574 -0.048673 9 1 0 -4.082930 1.242021 -0.047610 10 1 0 -1.939141 2.498157 -0.148762 11 16 0 1.736471 0.000060 0.154564 12 8 0 2.821640 0.000549 -0.801671 13 8 0 2.048990 -0.000522 1.566015 14 6 0 0.621003 -1.341764 -0.202265 15 1 0 0.695569 -2.164422 0.537437 16 1 0 0.841951 -1.830224 -1.173392 17 6 0 0.620807 1.342027 -0.201115 18 1 0 0.841685 1.831352 -1.171823 19 1 0 0.695254 2.164062 0.539292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420525 0.000000 3 C 2.438049 1.392312 0.000000 4 C 2.793278 2.412504 1.402924 0.000000 5 C 2.412504 2.793278 2.429598 1.395418 0.000000 6 C 1.392312 2.438049 2.819767 2.429598 1.402924 7 H 3.428989 2.158786 1.088368 2.165280 3.414761 8 H 3.882704 3.397934 2.158804 1.089453 2.157303 9 H 3.397934 3.882704 3.415613 2.157303 1.089453 10 H 2.158786 3.428989 3.908122 3.414761 2.165280 11 S 2.590820 2.590820 3.942894 4.932904 4.932904 12 O 3.672177 3.672177 5.001767 6.044190 6.044190 13 O 3.367049 3.367049 4.559932 5.493359 5.493359 14 C 2.456963 1.491400 2.555328 3.817598 4.280078 15 H 3.291815 2.165023 2.820142 4.155244 4.827639 16 H 3.143138 2.162858 2.986665 4.278189 4.838629 17 C 1.491400 2.456963 3.754646 4.280078 3.817598 18 H 2.162858 3.143138 4.386908 4.838629 4.278189 19 H 2.165023 3.291815 4.489823 4.827638 4.155243 6 7 8 9 10 6 C 0.000000 7 H 3.908122 0.000000 8 H 3.415613 2.486754 0.000000 9 H 2.158804 4.312557 2.484596 0.000000 10 H 1.088368 4.996468 4.312557 2.486754 0.000000 11 S 3.942894 4.454504 5.953887 5.953887 4.454505 12 O 5.001767 5.415660 7.055704 7.055703 5.415659 13 O 4.559933 5.008896 6.461280 6.461281 5.008897 14 C 3.754646 2.809397 4.707304 5.369064 4.615429 15 H 4.489824 2.743186 4.901598 5.897474 5.399279 16 H 4.386907 3.037150 5.085568 5.912744 5.245877 17 C 2.555328 4.615429 5.369064 4.707304 2.809397 18 H 2.986665 5.245877 5.912744 5.085568 3.037149 19 H 2.820142 5.399278 5.897473 4.901598 2.743187 11 12 13 14 15 11 S 0.000000 12 O 1.446367 0.000000 13 O 1.445636 2.490567 0.000000 14 C 1.781035 2.646487 2.639108 0.000000 15 H 2.432088 3.316698 2.751761 1.108822 0.000000 16 H 2.431784 2.721962 3.508434 1.109279 1.749300 17 C 1.781035 2.646487 2.639109 2.683791 3.584164 18 H 2.431784 2.721961 3.508434 3.325268 4.348463 19 H 2.432088 3.316698 2.751761 3.584164 4.328485 16 17 18 19 16 H 0.000000 17 C 3.325268 0.000000 18 H 3.661577 1.109279 0.000000 19 H 4.348463 1.108822 1.749300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188044 0.6836289 0.6075584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4020281507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.100290148728 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066832 0.000008153 0.000322302 2 6 -0.000066833 -0.000008440 0.000322291 3 6 -0.000077463 0.000023230 -0.000080211 4 6 -0.000081628 -0.000009444 -0.000515615 5 6 -0.000081628 0.000009873 -0.000515597 6 6 -0.000077460 -0.000023172 -0.000080218 7 1 -0.000006168 0.000002044 -0.000007170 8 1 0.000002471 0.000003484 -0.000073242 9 1 0.000002471 -0.000003420 -0.000073244 10 1 -0.000006168 -0.000002039 -0.000007171 11 16 0.000203286 -0.000000025 0.000092434 12 8 -0.000662433 0.000000248 -0.000702873 13 8 0.001096976 0.000000197 -0.000253224 14 6 -0.000065162 -0.000043244 0.000625228 15 1 -0.000012113 0.000042280 0.000068937 16 1 -0.000012019 -0.000030414 0.000091596 17 6 -0.000065167 0.000042697 0.000625257 18 1 -0.000012023 0.000030333 0.000091620 19 1 -0.000012106 -0.000042340 0.000068900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096976 RMS 0.000260750 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 = 0.016169954 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09626 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731195 0.710231 -0.190703 2 6 0 -0.731092 -0.710174 -0.191311 3 6 0 -1.934311 -1.409875 -0.153364 4 6 0 -3.142151 -0.697908 -0.105548 5 6 0 -3.142253 0.697541 -0.104950 6 6 0 -1.934516 1.409725 -0.152157 7 1 0 -1.940125 -2.498233 -0.152570 8 1 0 -4.084815 -1.242586 -0.065371 9 1 0 -4.084996 1.242047 -0.064308 10 1 0 -1.940489 2.498080 -0.150431 11 16 0 1.737613 0.000060 0.155145 12 8 0 2.812678 0.000553 -0.812505 13 8 0 2.065066 -0.000520 1.563253 14 6 0 0.619566 -1.342448 -0.190147 15 1 0 0.692971 -2.158773 0.556792 16 1 0 0.840092 -1.839739 -1.156964 17 6 0 0.619370 1.342701 -0.188996 18 1 0 0.839824 1.840853 -1.155387 19 1 0 0.692657 2.158395 0.558642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420405 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412615 1.402876 0.000000 5 C 2.412615 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819600 2.429541 1.402876 7 H 3.428878 2.158800 1.088373 2.165236 3.414725 8 H 3.882779 3.398056 2.158796 1.089451 2.157332 9 H 3.398056 3.882779 3.415563 2.157332 1.089451 10 H 2.158800 3.428878 3.907961 3.414725 2.165236 11 S 2.592097 2.592097 3.945392 4.936316 4.936316 12 O 3.667331 3.667331 4.995766 6.037187 6.037186 13 O 3.376478 3.376478 4.574721 5.512382 5.512382 14 C 2.457244 1.491324 2.555031 3.817473 4.280197 15 H 3.289100 2.164729 2.822726 4.157040 4.827564 16 H 3.147213 2.162642 2.981494 4.274051 4.837726 17 C 1.491324 2.457244 3.754894 4.280197 3.817473 18 H 2.162642 3.147214 4.389431 4.837726 4.274051 19 H 2.164729 3.289100 4.487813 4.827564 4.157040 6 7 8 9 10 6 C 0.000000 7 H 3.907961 0.000000 8 H 3.415563 2.486755 0.000000 9 H 2.158796 4.312534 2.484633 0.000000 10 H 1.088373 4.996313 4.312534 2.486755 0.000000 11 S 3.945392 4.456671 5.957640 5.957640 4.456671 12 O 4.995765 5.410044 7.048334 7.048334 5.410044 13 O 4.574722 5.022368 6.481989 6.481990 5.022369 14 C 3.754894 2.808784 4.707095 5.369204 4.615746 15 H 4.487814 2.748022 4.904460 5.897484 5.396439 16 H 4.389431 3.028536 5.079653 5.911666 5.249897 17 C 2.555031 4.615746 5.369204 4.707095 2.808784 18 H 2.981494 5.249897 5.911667 5.079653 3.028535 19 H 2.822726 5.396439 5.897483 4.904460 2.748023 11 12 13 14 15 11 S 0.000000 12 O 1.446413 0.000000 13 O 1.445681 2.490613 0.000000 14 C 1.780894 2.645888 2.639063 0.000000 15 H 2.431698 3.321267 2.748393 1.108915 0.000000 16 H 2.431468 2.719637 3.504693 1.109354 1.749396 17 C 1.780894 2.645888 2.639063 2.685149 3.580773 18 H 2.431468 2.719636 3.504693 3.333707 4.353174 19 H 2.431698 3.321267 2.748393 3.580772 4.317168 16 17 18 19 16 H 0.000000 17 C 3.333707 0.000000 18 H 3.680592 1.109354 0.000000 19 H 4.353174 1.108915 1.749396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196663 0.6828897 0.6068414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3593966599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.100422507898 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-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 -0.000062767 0.000008532 0.000303346 2 6 -0.000062766 -0.000008802 0.000303334 3 6 -0.000069639 0.000022761 -0.000076340 4 6 -0.000069788 -0.000009331 -0.000486300 5 6 -0.000069789 0.000009737 -0.000486286 6 6 -0.000069636 -0.000022706 -0.000076351 7 1 -0.000005533 0.000002007 -0.000006811 8 1 0.000003679 0.000003460 -0.000068976 9 1 0.000003679 -0.000003400 -0.000068978 10 1 -0.000005533 -0.000002002 -0.000006811 11 16 0.000186796 -0.000000023 0.000087382 12 8 -0.000641183 0.000000229 -0.000654109 13 8 0.001029504 0.000000190 -0.000254124 14 6 -0.000060549 -0.000040036 0.000592883 15 1 -0.000011481 0.000041693 0.000064058 16 1 -0.000011480 -0.000027720 0.000088564 17 6 -0.000060554 0.000039518 0.000592911 18 1 -0.000011484 0.000027642 0.000088586 19 1 -0.000011475 -0.000041748 0.000064022 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029504 RMS 0.000246235 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 = 0.017263928 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34056 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732190 0.710171 -0.184499 2 6 0 -0.732087 -0.710119 -0.185108 3 6 0 -1.935631 -1.409795 -0.154941 4 6 0 -3.143773 -0.697920 -0.115488 5 6 0 -3.143875 0.697560 -0.114891 6 6 0 -1.935837 1.409646 -0.153734 7 1 0 -1.941401 -2.498158 -0.154249 8 1 0 -4.086699 -1.242597 -0.082031 9 1 0 -4.086880 1.242071 -0.080967 10 1 0 -1.941765 2.498007 -0.152110 11 16 0 1.738696 0.000060 0.155725 12 8 0 2.803523 0.000557 -0.823243 13 8 0 2.081061 -0.000517 1.560329 14 6 0 0.618138 -1.343106 -0.177983 15 1 0 0.690374 -2.152981 0.576188 16 1 0 0.838267 -1.849242 -1.140373 17 6 0 0.617942 1.343348 -0.176832 18 1 0 0.837997 1.850340 -1.138788 19 1 0 0.690061 2.152587 0.578033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420290 0.000000 3 C 2.437909 1.392471 0.000000 4 C 2.793423 2.412722 1.402830 0.000000 5 C 2.412722 2.793423 2.429487 1.395480 0.000000 6 C 1.392471 2.437909 2.819441 2.429487 1.402830 7 H 3.428772 2.158814 1.088378 2.165193 3.414690 8 H 3.882850 3.398173 2.158788 1.089450 2.157361 9 H 3.398173 3.882850 3.415515 2.157361 1.089450 10 H 2.158814 3.428772 3.907808 3.414690 2.165193 11 S 2.593317 2.593317 3.947770 4.939559 4.939559 12 O 3.662351 3.662351 4.989519 6.029852 6.029852 13 O 3.385837 3.385836 4.589339 5.531151 5.531151 14 C 2.457514 1.491251 2.554744 3.817348 4.280309 15 H 3.286332 2.164444 2.825382 4.158883 4.827489 16 H 3.151289 2.162439 2.976357 4.269962 4.836865 17 C 1.491251 2.457514 3.755132 4.280309 3.817348 18 H 2.162439 3.151289 4.391976 4.836866 4.269962 19 H 2.164444 3.286331 4.485764 4.827488 4.158883 6 7 8 9 10 6 C 0.000000 7 H 3.907808 0.000000 8 H 3.415515 2.486756 0.000000 9 H 2.158788 4.312513 2.484668 0.000000 10 H 1.088378 4.996165 4.312513 2.486756 0.000000 11 S 3.947770 4.458732 5.961204 5.961204 4.458732 12 O 4.989519 5.404205 7.040595 7.040595 5.404205 13 O 4.589340 5.035692 6.502413 6.502413 5.035692 14 C 3.755132 2.808193 4.706889 5.369334 4.616050 15 H 4.485764 2.752985 4.907391 5.897491 5.393539 16 H 4.391976 3.019948 5.073795 5.910637 5.253932 17 C 2.554744 4.616050 5.369334 4.706889 2.808193 18 H 2.976357 5.253933 5.910637 5.073795 3.019947 19 H 2.825382 5.393539 5.897490 4.907391 2.752985 11 12 13 14 15 11 S 0.000000 12 O 1.446455 0.000000 13 O 1.445727 2.490656 0.000000 14 C 1.780760 2.645316 2.639018 0.000000 15 H 2.431328 3.325888 2.745113 1.109004 0.000000 16 H 2.431164 2.717454 3.500873 1.109425 1.749489 17 C 1.780760 2.645316 2.639019 2.686454 3.577234 18 H 2.431164 2.717454 3.500873 3.342093 4.357697 19 H 2.431328 3.325888 2.745113 3.577234 4.305569 16 17 18 19 16 H 0.000000 17 C 3.342092 0.000000 18 H 3.699582 1.109425 0.000000 19 H 4.357696 1.109004 1.749489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204761 0.6821878 0.6061605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3188774881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.100547399612 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058855 0.000008922 0.000284887 2 6 -0.000058854 -0.000009176 0.000284873 3 6 -0.000062258 0.000022315 -0.000072445 4 6 -0.000058817 -0.000009198 -0.000457586 5 6 -0.000058818 0.000009581 -0.000457580 6 6 -0.000062256 -0.000022262 -0.000072465 7 1 -0.000004938 0.000001971 -0.000006450 8 1 0.000004792 0.000003437 -0.000064806 9 1 0.000004792 -0.000003380 -0.000064811 10 1 -0.000004938 -0.000001966 -0.000006453 11 16 0.000171335 -0.000000023 0.000082406 12 8 -0.000619009 0.000000216 -0.000606697 13 8 0.000963572 0.000000179 -0.000253993 14 6 -0.000056050 -0.000036949 0.000560828 15 1 -0.000010854 0.000041045 0.000059220 16 1 -0.000010969 -0.000025052 0.000085504 17 6 -0.000056055 0.000036459 0.000560857 18 1 -0.000010971 0.000024979 0.000085525 19 1 -0.000010849 -0.000041098 0.000059187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963572 RMS 0.000232013 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 = 0.018474593 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58487 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733166 0.710113 -0.178315 2 6 0 -0.733063 -0.710067 -0.178924 3 6 0 -1.936878 -1.409719 -0.156527 4 6 0 -3.145262 -0.697930 -0.125414 5 6 0 -3.145364 0.697579 -0.124816 6 6 0 -1.937083 1.409570 -0.155320 7 1 0 -1.942603 -2.498087 -0.155935 8 1 0 -4.088401 -1.242606 -0.098653 9 1 0 -4.088582 1.242095 -0.097590 10 1 0 -1.942967 2.497937 -0.153796 11 16 0 1.739721 0.000060 0.156302 12 8 0 2.794177 0.000561 -0.833882 13 8 0 2.096974 -0.000515 1.557241 14 6 0 0.616720 -1.343737 -0.165777 15 1 0 0.687780 -2.147048 0.595618 16 1 0 0.836475 -1.858726 -1.123622 17 6 0 0.616524 1.343968 -0.164625 18 1 0 0.836204 1.859810 -1.122028 19 1 0 0.687467 2.146637 0.597459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437844 1.392546 0.000000 4 C 2.793491 2.412823 1.402785 0.000000 5 C 2.412823 2.793491 2.429434 1.395510 0.000000 6 C 1.392546 2.437844 2.819290 2.429434 1.402785 7 H 3.428671 2.158827 1.088383 2.165152 3.414657 8 H 3.882919 3.398284 2.158779 1.089449 2.157388 9 H 3.398284 3.882919 3.415468 2.157388 1.089449 10 H 2.158827 3.428671 3.907661 3.414657 2.165152 11 S 2.594478 2.594477 3.950027 4.942632 4.942632 12 O 3.657237 3.657237 4.983028 6.022188 6.022188 13 O 3.395120 3.395120 4.603783 5.549663 5.549663 14 C 2.457773 1.491182 2.554467 3.817225 4.280412 15 H 3.283509 2.164169 2.828110 4.160774 4.827414 16 H 3.155362 2.162249 2.971256 4.265923 4.836047 17 C 1.491182 2.457773 3.755359 4.280412 3.817225 18 H 2.162249 3.155362 4.394542 4.836047 4.265923 19 H 2.164169 3.283509 4.483676 4.827414 4.160774 6 7 8 9 10 6 C 0.000000 7 H 3.907661 0.000000 8 H 3.415468 2.486757 0.000000 9 H 2.158779 4.312492 2.484701 0.000000 10 H 1.088383 4.996024 4.312492 2.486757 0.000000 11 S 3.950027 4.460688 5.964581 5.964581 4.460688 12 O 4.983028 5.398142 7.032489 7.032489 5.398141 13 O 4.603783 5.048863 6.522549 6.522549 5.048864 14 C 3.755359 2.807624 4.706686 5.369454 4.616340 15 H 4.483676 2.758075 4.910390 5.897496 5.390579 16 H 4.394541 3.011391 5.067994 5.909654 5.257981 17 C 2.554467 4.616340 5.369454 4.706686 2.807624 18 H 2.971256 5.257982 5.909655 5.067994 3.011390 19 H 2.828110 5.390578 5.897496 4.910390 2.758075 11 12 13 14 15 11 S 0.000000 12 O 1.446493 0.000000 13 O 1.445773 2.490696 0.000000 14 C 1.780633 2.644772 2.638975 0.000000 15 H 2.430977 3.330556 2.741925 1.109091 0.000000 16 H 2.430873 2.715417 3.496975 1.109493 1.749579 17 C 1.780633 2.644772 2.638975 2.687705 3.573548 18 H 2.430873 2.715417 3.496975 3.350418 4.362024 19 H 2.430977 3.330556 2.741925 3.573548 4.293686 16 17 18 19 16 H 0.000000 17 C 3.350418 0.000000 18 H 3.718536 1.109493 0.000000 19 H 4.362024 1.109091 1.749579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212350 0.6815229 0.6055154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2804699615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.100664960529 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 -0.000055063 0.000009247 0.000266898 2 6 -0.000055062 -0.000009483 0.000266890 3 6 -0.000055389 0.000021893 -0.000068539 4 6 -0.000048647 -0.000009119 -0.000429473 5 6 -0.000048648 0.000009479 -0.000429450 6 6 -0.000055385 -0.000021843 -0.000068547 7 1 -0.000004382 0.000001937 -0.000006093 8 1 0.000005812 0.000003415 -0.000060733 9 1 0.000005813 -0.000003362 -0.000060731 10 1 -0.000004381 -0.000001933 -0.000006089 11 16 0.000156875 -0.000000022 0.000077516 12 8 -0.000595919 0.000000192 -0.000560643 13 8 0.000899154 0.000000181 -0.000252823 14 6 -0.000051675 -0.000034008 0.000529060 15 1 -0.000010232 0.000040341 0.000054434 16 1 -0.000010479 -0.000022415 0.000082412 17 6 -0.000051681 0.000033547 0.000529086 18 1 -0.000010484 0.000022338 0.000082429 19 1 -0.000010225 -0.000040386 0.000054395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899154 RMS 0.000218073 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 = 0.019800932 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82917 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734122 0.710057 -0.172150 2 6 0 -0.734018 -0.710017 -0.172758 3 6 0 -1.938049 -1.409646 -0.158123 4 6 0 -3.146618 -0.697941 -0.135325 5 6 0 -3.146719 0.697598 -0.134727 6 6 0 -1.938254 1.409499 -0.156916 7 1 0 -1.943731 -2.498019 -0.157630 8 1 0 -4.089922 -1.242615 -0.115240 9 1 0 -4.090103 1.242118 -0.114176 10 1 0 -1.944095 2.497870 -0.155490 11 16 0 1.740686 0.000060 0.156877 12 8 0 2.784641 0.000565 -0.844422 13 8 0 2.112801 -0.000512 1.553991 14 6 0 0.615312 -1.344339 -0.153529 15 1 0 0.685190 -2.140974 0.615077 16 1 0 0.834716 -1.868187 -1.106713 17 6 0 0.615116 1.344560 -0.152377 18 1 0 0.834444 1.869256 -1.105112 19 1 0 0.684878 2.140546 0.616911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392618 0.000000 4 C 2.793555 2.412920 1.402741 0.000000 5 C 2.412920 2.793555 2.429385 1.395539 0.000000 6 C 1.392618 2.437782 2.819145 2.429385 1.402741 7 H 3.428574 2.158839 1.088388 2.165114 3.414627 8 H 3.882984 3.398390 2.158771 1.089448 2.157414 9 H 3.398390 3.882984 3.415423 2.157414 1.089448 10 H 2.158839 3.428574 3.907522 3.414627 2.165114 11 S 2.595579 2.595579 3.952163 4.945536 4.945536 12 O 3.651989 3.651989 4.976294 6.014196 6.014196 13 O 3.404326 3.404326 4.618049 5.567915 5.567915 14 C 2.458020 1.491116 2.554200 3.817103 4.280507 15 H 3.280633 2.163903 2.830912 4.162715 4.827341 16 H 3.159431 2.162073 2.966195 4.261935 4.835270 17 C 1.491116 2.458020 3.755574 4.280507 3.817103 18 H 2.162073 3.159431 4.397125 4.835270 4.261935 19 H 2.163903 3.280633 4.481550 4.827341 4.162715 6 7 8 9 10 6 C 0.000000 7 H 3.907522 0.000000 8 H 3.415424 2.486759 0.000000 9 H 2.158771 4.312473 2.484733 0.000000 10 H 1.088388 4.995890 4.312473 2.486759 0.000000 11 S 3.952163 4.462538 5.967770 5.967770 4.462538 12 O 4.976294 5.391855 7.024017 7.024017 5.391855 13 O 4.618049 5.061881 6.542394 6.542394 5.061881 14 C 3.755574 2.807080 4.706489 5.369566 4.616616 15 H 4.481550 2.763292 4.913461 5.897503 5.387559 16 H 4.397125 3.002868 5.062254 5.908719 5.262041 17 C 2.554200 4.616616 5.369566 4.706489 2.807080 18 H 2.966194 5.262041 5.908720 5.062254 3.002868 19 H 2.830912 5.387559 5.897503 4.913461 2.763292 11 12 13 14 15 11 S 0.000000 12 O 1.446527 0.000000 13 O 1.445820 2.490734 0.000000 14 C 1.780513 2.644255 2.638933 0.000000 15 H 2.430647 3.335269 2.738834 1.109174 0.000000 16 H 2.430594 2.713528 3.493001 1.109556 1.749666 17 C 1.780513 2.644255 2.638933 2.688899 3.569712 18 H 2.430594 2.713528 3.493001 3.358679 4.366151 19 H 2.430647 3.335269 2.738834 3.569712 4.281521 16 17 18 19 16 H 0.000000 17 C 3.358679 0.000000 18 H 3.737443 1.109556 0.000000 19 H 4.366151 1.109174 1.749666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219444 0.6808950 0.6049062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2441721536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775321504 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 -0.000051419 0.000009566 0.000249369 2 6 -0.000051419 -0.000009790 0.000249350 3 6 -0.000048954 0.000021490 -0.000064610 4 6 -0.000039289 -0.000009026 -0.000401896 5 6 -0.000039289 0.000009365 -0.000401898 6 6 -0.000048953 -0.000021441 -0.000064630 7 1 -0.000003862 0.000001905 -0.000005731 8 1 0.000006744 0.000003395 -0.000056740 9 1 0.000006743 -0.000003344 -0.000056748 10 1 -0.000003862 -0.000001901 -0.000005737 11 16 0.000143377 -0.000000020 0.000072699 12 8 -0.000571949 0.000000179 -0.000515890 13 8 0.000836219 0.000000167 -0.000250654 14 6 -0.000047414 -0.000031204 0.000497574 15 1 -0.000009612 0.000039574 0.000049689 16 1 -0.000010017 -0.000019801 0.000079288 17 6 -0.000047418 0.000030768 0.000497599 18 1 -0.000010017 0.000019739 0.000079306 19 1 -0.000009608 -0.000039620 0.000049661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836219 RMS 0.000204402 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 = 0.021273412 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07348 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735057 0.710005 -0.166002 2 6 0 -0.734954 -0.709969 -0.166611 3 6 0 -1.939146 -1.409577 -0.159727 4 6 0 -3.147840 -0.697950 -0.145222 5 6 0 -3.147942 0.697616 -0.144624 6 6 0 -1.939351 1.409431 -0.158520 7 1 0 -1.944785 -2.497955 -0.159330 8 1 0 -4.091262 -1.242623 -0.131791 9 1 0 -4.091443 1.242139 -0.130727 10 1 0 -1.945149 2.497807 -0.157191 11 16 0 1.741593 0.000059 0.157449 12 8 0 2.774917 0.000568 -0.854859 13 8 0 2.128539 -0.000509 1.550577 14 6 0 0.613914 -1.344912 -0.141243 15 1 0 0.682605 -2.134760 0.634556 16 1 0 0.832989 -1.877619 -1.089651 17 6 0 0.613718 1.345122 -0.140091 18 1 0 0.832715 1.878674 -1.088041 19 1 0 0.682294 2.134314 0.636385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437724 1.392687 0.000000 4 C 2.793616 2.413011 1.402700 0.000000 5 C 2.413011 2.793616 2.429337 1.395566 0.000000 6 C 1.392687 2.437724 2.819009 2.429337 1.402700 7 H 3.428483 2.158851 1.088392 2.165077 3.414597 8 H 3.883045 3.398491 2.158764 1.089447 2.157439 9 H 3.398491 3.883045 3.415381 2.157439 1.089447 10 H 2.158851 3.428483 3.907390 3.414597 2.165077 11 S 2.596621 2.596621 3.954177 4.948271 4.948271 12 O 3.646607 3.646607 4.969316 6.005878 6.005877 13 O 3.413452 3.413452 4.632134 5.585905 5.585905 14 C 2.458255 1.491054 2.553946 3.816985 4.280595 15 H 3.277704 2.163647 2.833787 4.164707 4.827273 16 H 3.163494 2.161910 2.961174 4.258000 4.834534 17 C 1.491054 2.458255 3.755778 4.280595 3.816985 18 H 2.161910 3.163494 4.399725 4.834535 4.258000 19 H 2.163647 3.277704 4.479387 4.827272 4.164707 6 7 8 9 10 6 C 0.000000 7 H 3.907390 0.000000 8 H 3.415381 2.486761 0.000000 9 H 2.158764 4.312455 2.484763 0.000000 10 H 1.088392 4.995763 4.312455 2.486761 0.000000 11 S 3.954177 4.464282 5.970772 5.970772 4.464282 12 O 4.969316 5.385348 7.015181 7.015181 5.385347 13 O 4.632135 5.074740 6.561946 6.561946 5.074741 14 C 3.755778 2.806560 4.706298 5.369668 4.616877 15 H 4.479388 2.768636 4.916605 5.897512 5.384481 16 H 4.399724 2.994385 5.056576 5.907830 5.266107 17 C 2.553946 4.616877 5.369668 4.706298 2.806560 18 H 2.961174 5.266108 5.907831 5.056576 2.994385 19 H 2.833788 5.384480 5.897511 4.916605 2.768636 11 12 13 14 15 11 S 0.000000 12 O 1.446557 0.000000 13 O 1.445868 2.490769 0.000000 14 C 1.780400 2.643766 2.638894 0.000000 15 H 2.430337 3.340023 2.735844 1.109253 0.000000 16 H 2.430328 2.711789 3.488953 1.109616 1.749750 17 C 1.780400 2.643766 2.638894 2.690034 3.565726 18 H 2.430328 2.711789 3.488953 3.366869 4.370071 19 H 2.430337 3.340023 2.735844 3.565725 4.269075 16 17 18 19 16 H 0.000000 17 C 3.366868 0.000000 18 H 3.756293 1.109616 0.000000 19 H 4.370071 1.109253 1.749750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226056 0.6803040 0.6043327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2099828550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.100878607439 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047931 0.000009894 0.000232244 2 6 -0.000047927 -0.000010097 0.000232244 3 6 -0.000042942 0.000021112 -0.000060677 4 6 -0.000030718 -0.000008922 -0.000374889 5 6 -0.000030719 0.000009238 -0.000374858 6 6 -0.000042937 -0.000021065 -0.000060681 7 1 -0.000003379 0.000001875 -0.000005379 8 1 0.000007589 0.000003373 -0.000052844 9 1 0.000007591 -0.000003328 -0.000052839 10 1 -0.000003379 -0.000001872 -0.000005373 11 16 0.000130826 -0.000000023 0.000067961 12 8 -0.000547133 0.000000161 -0.000472415 13 8 0.000774730 0.000000169 -0.000247497 14 6 -0.000043260 -0.000028529 0.000466362 15 1 -0.000009003 0.000038753 0.000045004 16 1 -0.000009571 -0.000017235 0.000076138 17 6 -0.000043265 0.000028125 0.000466385 18 1 -0.000009577 0.000017159 0.000076151 19 1 -0.000008995 -0.000038788 0.000044962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774730 RMS 0.000190990 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 = 0.022919081 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31778 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735972 0.709955 -0.159871 2 6 0 -0.735869 -0.709925 -0.160480 3 6 0 -1.940167 -1.409512 -0.161339 4 6 0 -3.148930 -0.697959 -0.155104 5 6 0 -3.149032 0.697633 -0.154506 6 6 0 -1.940372 1.409367 -0.160131 7 1 0 -1.945766 -2.497894 -0.161037 8 1 0 -4.092423 -1.242630 -0.148308 9 1 0 -4.092604 1.242160 -0.147243 10 1 0 -1.946130 2.497748 -0.158897 11 16 0 1.742441 0.000059 0.158018 12 8 0 2.765006 0.000572 -0.865193 13 8 0 2.144185 -0.000507 1.547000 14 6 0 0.612527 -1.345455 -0.128920 15 1 0 0.680027 -2.128405 0.654051 16 1 0 0.831292 -1.887018 -1.072436 17 6 0 0.612331 1.345654 -0.127768 18 1 0 0.831017 1.888057 -1.070819 19 1 0 0.679717 2.127943 0.655874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419880 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793674 2.413097 1.402660 0.000000 5 C 2.413097 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437669 2.818880 2.429293 1.402660 7 H 3.428396 2.158862 1.088397 2.165042 3.414570 8 H 3.883103 3.398586 2.158756 1.089446 2.157463 9 H 3.398586 3.883103 3.415341 2.157463 1.089446 10 H 2.158862 3.428396 3.907266 3.414570 2.165042 11 S 2.597602 2.597602 3.956069 4.950837 4.950837 12 O 3.641092 3.641092 4.962096 5.997234 5.997234 13 O 3.422495 3.422495 4.646036 5.603630 5.603630 14 C 2.458478 1.490995 2.553703 3.816870 4.280676 15 H 3.274722 2.163401 2.836738 4.166751 4.827209 16 H 3.167548 2.161760 2.956196 4.254119 4.833839 17 C 1.490995 2.458478 3.755970 4.280676 3.816870 18 H 2.161760 3.167548 4.402338 4.833839 4.254119 19 H 2.163401 3.274723 4.477189 4.827209 4.166752 6 7 8 9 10 6 C 0.000000 7 H 3.907266 0.000000 8 H 3.415341 2.486763 0.000000 9 H 2.158756 4.312437 2.484790 0.000000 10 H 1.088397 4.995643 4.312437 2.486763 0.000000 11 S 3.956069 4.465919 5.973588 5.973588 4.465919 12 O 4.962096 5.378619 7.005984 7.005984 5.378619 13 O 4.646036 5.087439 6.581203 6.581203 5.087439 14 C 3.755970 2.806067 4.706114 5.369762 4.617124 15 H 4.477189 2.774108 4.919823 5.897524 5.381345 16 H 4.402338 2.985945 5.050963 5.906987 5.270180 17 C 2.553703 4.617124 5.369762 4.706114 2.806067 18 H 2.956196 5.270180 5.906987 5.050963 2.985946 19 H 2.836738 5.381345 5.897524 4.919823 2.774108 11 12 13 14 15 11 S 0.000000 12 O 1.446582 0.000000 13 O 1.445915 2.490802 0.000000 14 C 1.780294 2.643303 2.638858 0.000000 15 H 2.430048 3.344814 2.732960 1.109329 0.000000 16 H 2.430076 2.710202 3.484833 1.109671 1.749830 17 C 1.780294 2.643303 2.638858 2.691109 3.561588 18 H 2.430076 2.710202 3.484833 3.374983 4.373779 19 H 2.430048 3.344814 2.732960 3.561588 4.256348 16 17 18 19 16 H 0.000000 17 C 3.374983 0.000000 18 H 3.775075 1.109671 0.000000 19 H 4.373779 1.109329 1.749830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232199 0.6797498 0.6037948 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1779018732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.100974937054 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044544 0.000010135 0.000215542 2 6 -0.000044544 -0.000010330 0.000215524 3 6 -0.000037436 0.000020757 -0.000056730 4 6 -0.000022861 -0.000008889 -0.000348349 5 6 -0.000022860 0.000009185 -0.000348365 6 6 -0.000037436 -0.000020716 -0.000056749 7 1 -0.000002932 0.000001847 -0.000005016 8 1 0.000008354 0.000003356 -0.000049013 9 1 0.000008353 -0.000003311 -0.000049024 10 1 -0.000002933 -0.000001843 -0.000005023 11 16 0.000119149 -0.000000014 0.000063338 12 8 -0.000521437 0.000000145 -0.000430226 13 8 0.000714658 0.000000151 -0.000243365 14 6 -0.000039218 -0.000026013 0.000435414 15 1 -0.000008396 0.000037867 0.000040355 16 1 -0.000009151 -0.000014686 0.000072954 17 6 -0.000039222 0.000025631 0.000435436 18 1 -0.000009151 0.000014632 0.000072966 19 1 -0.000008391 -0.000037905 0.000040332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714658 RMS 0.000177824 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 = 0.024768478 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 = 18.56209 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736866 0.709908 -0.153756 2 6 0 -0.736762 -0.709883 -0.154364 3 6 0 -1.941113 -1.409451 -0.162957 4 6 0 -3.149888 -0.697968 -0.164972 5 6 0 -3.149989 0.697650 -0.164374 6 6 0 -1.941318 1.409308 -0.161750 7 1 0 -1.946672 -2.497837 -0.162748 8 1 0 -4.093406 -1.242636 -0.164791 9 1 0 -4.093587 1.242180 -0.163727 10 1 0 -1.947036 2.497692 -0.160609 11 16 0 1.743230 0.000059 0.158584 12 8 0 2.754910 0.000576 -0.875421 13 8 0 2.159738 -0.000504 1.543261 14 6 0 0.611150 -1.345967 -0.116563 15 1 0 0.677457 -2.121912 0.673553 16 1 0 0.829626 -1.896377 -1.055074 17 6 0 0.610954 1.346155 -0.115410 18 1 0 0.829349 1.897402 -1.053448 19 1 0 0.677148 2.121432 0.675372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419791 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413178 1.402623 0.000000 5 C 2.413178 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818759 2.429251 1.402623 7 H 3.428315 2.158873 1.088400 2.165009 3.414545 8 H 3.883157 3.398675 2.158749 1.089445 2.157485 9 H 3.398675 3.883157 3.415303 2.157485 1.089445 10 H 2.158873 3.428315 3.907149 3.414545 2.165009 11 S 2.598521 2.598521 3.957839 4.953234 4.953234 12 O 3.635443 3.635443 4.954635 5.988266 5.988266 13 O 3.431452 3.431451 4.659751 5.621088 5.621088 14 C 2.458688 1.490939 2.553474 3.816760 4.280751 15 H 3.271689 2.163166 2.839764 4.168850 4.827152 16 H 3.171591 2.161624 2.951264 4.250293 4.833183 17 C 1.490939 2.458688 3.756151 4.280751 3.816760 18 H 2.161624 3.171591 4.404964 4.833183 4.250293 19 H 2.163166 3.271689 4.474955 4.827152 4.168850 6 7 8 9 10 6 C 0.000000 7 H 3.907149 0.000000 8 H 3.415303 2.486765 0.000000 9 H 2.158749 4.312421 2.484816 0.000000 10 H 1.088400 4.995530 4.312421 2.486765 0.000000 11 S 3.957839 4.467451 5.976217 5.976217 4.467451 12 O 4.954635 5.371670 6.996427 6.996427 5.371670 13 O 4.659752 5.099974 6.600161 6.600162 5.099975 14 C 3.756151 2.805601 4.705938 5.369849 4.617355 15 H 4.474955 2.779707 4.923117 5.897543 5.378153 16 H 4.404964 2.977554 5.045416 5.906188 5.274255 17 C 2.553474 4.617355 5.369849 4.705938 2.805601 18 H 2.951264 5.274255 5.906189 5.045415 2.977553 19 H 2.839764 5.378153 5.897542 4.923117 2.779708 11 12 13 14 15 11 S 0.000000 12 O 1.446603 0.000000 13 O 1.445963 2.490833 0.000000 14 C 1.780195 2.642867 2.638827 0.000000 15 H 2.429778 3.349639 2.730186 1.109402 0.000000 16 H 2.429837 2.708768 3.480643 1.109723 1.749906 17 C 1.780195 2.642867 2.638827 2.692122 3.557298 18 H 2.429837 2.708768 3.480643 3.383017 4.377269 19 H 2.429778 3.349639 2.730186 3.557298 4.243344 16 17 18 19 16 H 0.000000 17 C 3.383016 0.000000 18 H 3.793780 1.109723 0.000000 19 H 4.377269 1.109402 1.749906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237883 0.6792323 0.6032925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1479255811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.101064422651 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-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 -0.000041321 0.000010393 0.000199191 2 6 -0.000041318 -0.000010565 0.000199203 3 6 -0.000032328 0.000020426 -0.000052790 4 6 -0.000015752 -0.000008835 -0.000322340 5 6 -0.000015753 0.000009109 -0.000322310 6 6 -0.000032323 -0.000020385 -0.000052803 7 1 -0.000002520 0.000001820 -0.000004670 8 1 0.000009037 0.000003336 -0.000045276 9 1 0.000009039 -0.000003298 -0.000045271 10 1 -0.000002519 -0.000001817 -0.000004663 11 16 0.000108401 -0.000000024 0.000058812 12 8 -0.000494962 0.000000131 -0.000389213 13 8 0.000655944 0.000000159 -0.000238335 14 6 -0.000035266 -0.000023624 0.000404720 15 1 -0.000007799 0.000036928 0.000035777 16 1 -0.000008747 -0.000012195 0.000069740 17 6 -0.000035272 0.000023274 0.000404744 18 1 -0.000008750 0.000012125 0.000069750 19 1 -0.000007792 -0.000036957 0.000035735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655944 RMS 0.000164893 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 = 0.026875404 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 = 18.80639 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737738 0.709863 -0.147655 2 6 0 -0.737634 -0.709844 -0.148263 3 6 0 -1.941982 -1.409394 -0.164581 4 6 0 -3.150713 -0.697975 -0.174826 5 6 0 -3.150814 0.697666 -0.174228 6 6 0 -1.942188 1.409252 -0.163373 7 1 0 -1.947504 -2.497784 -0.164464 8 1 0 -4.094209 -1.242641 -0.181242 9 1 0 -4.094390 1.242199 -0.180177 10 1 0 -1.947867 2.497641 -0.162324 11 16 0 1.743960 0.000059 0.159146 12 8 0 2.744630 0.000579 -0.885541 13 8 0 2.175193 -0.000501 1.539358 14 6 0 0.609785 -1.346446 -0.104174 15 1 0 0.674898 -2.115280 0.693059 16 1 0 0.827988 -1.905693 -1.037565 17 6 0 0.609589 1.346624 -0.103020 18 1 0 0.827710 1.906702 -1.035933 19 1 0 0.674590 2.114783 0.694871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392871 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392871 2.437569 2.818646 2.429212 1.402587 7 H 3.428238 2.158883 1.088404 2.164979 3.414521 8 H 3.883208 3.398758 2.158742 1.089444 2.157506 9 H 3.398758 3.883208 3.415267 2.157506 1.089444 10 H 2.158883 3.428238 3.907040 3.414521 2.164979 11 S 2.599379 2.599379 3.959486 4.955463 4.955463 12 O 3.629662 3.629662 4.946933 5.978977 5.978977 13 O 3.440319 3.440319 4.673277 5.638277 5.638277 14 C 2.458885 1.490887 2.553258 3.816654 4.280819 15 H 3.268604 2.162942 2.842865 4.171004 4.827103 16 H 3.175622 2.161501 2.946379 4.246524 4.832567 17 C 1.490887 2.458885 3.756320 4.280819 3.816654 18 H 2.161501 3.175622 4.407601 4.832566 4.246524 19 H 2.162942 3.268604 4.472687 4.827103 4.171004 6 7 8 9 10 6 C 0.000000 7 H 3.907040 0.000000 8 H 3.415267 2.486767 0.000000 9 H 2.158742 4.312406 2.484841 0.000000 10 H 1.088404 4.995425 4.312406 2.486767 0.000000 11 S 3.959486 4.468875 5.978661 5.978661 4.468875 12 O 4.946933 5.364503 6.986513 6.986513 5.364503 13 O 4.673277 5.112344 6.618820 6.618820 5.112344 14 C 3.756320 2.805163 4.705771 5.369928 4.617572 15 H 4.472687 2.785434 4.926488 5.897568 5.374905 16 H 4.407601 2.969214 5.039936 5.905434 5.278330 17 C 2.553258 4.617572 5.369928 4.705771 2.805163 18 H 2.946379 5.278330 5.905434 5.039936 2.969214 19 H 2.842865 5.374906 5.897569 4.926488 2.785434 11 12 13 14 15 11 S 0.000000 12 O 1.446621 0.000000 13 O 1.446011 2.490862 0.000000 14 C 1.780103 2.642457 2.638800 0.000000 15 H 2.429530 3.354494 2.727526 1.109470 0.000000 16 H 2.429612 2.707491 3.476385 1.109770 1.749978 17 C 1.780103 2.642457 2.638800 2.693071 3.552856 18 H 2.429612 2.707490 3.476385 3.390964 4.380536 19 H 2.429530 3.354494 2.727526 3.552856 4.230063 16 17 18 19 16 H 0.000000 17 C 3.390965 0.000000 18 H 3.812396 1.109770 0.000000 19 H 4.380537 1.109470 1.749978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243120 0.6787514 0.6028257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1200538931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.101147170001 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 -0.000038235 0.000010622 0.000183220 2 6 -0.000038236 -0.000010788 0.000183201 3 6 -0.000027627 0.000020115 -0.000048858 4 6 -0.000009355 -0.000008785 -0.000296742 5 6 -0.000009357 0.000009039 -0.000296755 6 6 -0.000027627 -0.000020079 -0.000048874 7 1 -0.000002141 0.000001796 -0.000004307 8 1 0.000009644 0.000003321 -0.000041593 9 1 0.000009643 -0.000003283 -0.000041604 10 1 -0.000002141 -0.000001792 -0.000004314 11 16 0.000098545 -0.000000008 0.000054332 12 8 -0.000467690 0.000000114 -0.000349378 13 8 0.000598569 0.000000136 -0.000232339 14 6 -0.000031433 -0.000021400 0.000374282 15 1 -0.000007201 0.000035924 0.000031233 16 1 -0.000008364 -0.000009721 0.000066489 17 6 -0.000031435 0.000021072 0.000374300 18 1 -0.000008364 0.000009671 0.000066497 19 1 -0.000007197 -0.000035954 0.000031211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598569 RMS 0.000152187 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 = 0.029286661 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 = 19.05070 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738588 0.709822 -0.141567 2 6 0 -0.738485 -0.709808 -0.142175 3 6 0 -1.942776 -1.409341 -0.166209 4 6 0 -3.151406 -0.697982 -0.184665 5 6 0 -3.151507 0.697681 -0.184067 6 6 0 -1.942981 1.409200 -0.165002 7 1 0 -1.948261 -2.497735 -0.166183 8 1 0 -4.094835 -1.242645 -0.197661 9 1 0 -4.095016 1.242218 -0.196597 10 1 0 -1.948624 2.497592 -0.164043 11 16 0 1.744631 0.000059 0.159705 12 8 0 2.734169 0.000583 -0.895551 13 8 0 2.190549 -0.000498 1.535292 14 6 0 0.608430 -1.346894 -0.091754 15 1 0 0.672350 -2.108511 0.712560 16 1 0 0.826378 -1.914960 -1.019916 17 6 0 0.608234 1.347060 -0.090600 18 1 0 0.826099 1.915953 -1.018275 19 1 0 0.672043 2.107998 0.714367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419630 0.000000 3 C 2.437525 1.392925 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395663 0.000000 6 C 1.392925 2.437525 2.818541 2.429175 1.402554 7 H 3.428167 2.158893 1.088408 2.164950 3.414499 8 H 3.883255 3.398835 2.158735 1.089443 2.157526 9 H 3.398835 3.883255 3.415234 2.157526 1.089443 10 H 2.158893 3.428167 3.906938 3.414499 2.164950 11 S 2.600175 2.600175 3.961010 4.957523 4.957523 12 O 3.623749 3.623749 4.938992 5.969367 5.969367 13 O 3.449095 3.449095 4.686611 5.655194 5.655194 14 C 2.459069 1.490839 2.553056 3.816554 4.280881 15 H 3.265468 2.162729 2.846042 4.173214 4.827063 16 H 3.179637 2.161392 2.941544 4.242811 4.831988 17 C 1.490839 2.459069 3.756477 4.280881 3.816554 18 H 2.161392 3.179638 4.410246 4.831988 4.242811 19 H 2.162729 3.265468 4.470387 4.827063 4.173214 6 7 8 9 10 6 C 0.000000 7 H 3.906938 0.000000 8 H 3.415234 2.486770 0.000000 9 H 2.158735 4.312392 2.484863 0.000000 10 H 1.088408 4.995328 4.312392 2.486770 0.000000 11 S 3.961010 4.470193 5.980919 5.980919 4.470193 12 O 4.938991 5.357118 6.976243 6.976243 5.357118 13 O 4.686611 5.124544 6.637177 6.637177 5.124545 14 C 3.756477 2.804754 4.705613 5.370000 4.617773 15 H 4.470387 2.791287 4.929937 5.897604 5.371604 16 H 4.410246 2.960930 5.034526 5.904722 5.282402 17 C 2.553056 4.617773 5.370000 4.705613 2.804754 18 H 2.941544 5.282403 5.904723 5.034526 2.960930 19 H 2.846042 5.371604 5.897603 4.929937 2.791287 11 12 13 14 15 11 S 0.000000 12 O 1.446634 0.000000 13 O 1.446058 2.490888 0.000000 14 C 1.780018 2.642072 2.638780 0.000000 15 H 2.429301 3.359375 2.724984 1.109535 0.000000 16 H 2.429401 2.706369 3.472062 1.109813 1.750046 17 C 1.780018 2.642072 2.638780 2.693954 3.548260 18 H 2.429401 2.706369 3.472062 3.398822 4.383577 19 H 2.429301 3.359375 2.724984 3.548260 4.216509 16 17 18 19 16 H 0.000000 17 C 3.398822 0.000000 18 H 3.830913 1.109813 0.000000 19 H 4.383576 1.109535 1.750046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247920 0.6783071 0.6023944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0942849356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.101223278133 A.U. after 12 cycles NFock= 11 Conv=0.82D-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= 54 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 -0.000035324 0.000010895 0.000167540 2 6 -0.000035322 -0.000011041 0.000167544 3 6 -0.000023277 0.000019829 -0.000044924 4 6 -0.000003680 -0.000008687 -0.000271618 5 6 -0.000003682 0.000008920 -0.000271586 6 6 -0.000023273 -0.000019794 -0.000044939 7 1 -0.000001797 0.000001773 -0.000003959 8 1 0.000010174 0.000003304 -0.000037998 9 1 0.000010177 -0.000003271 -0.000037992 10 1 -0.000001796 -0.000001770 -0.000003954 11 16 0.000089526 -0.000000024 0.000049924 12 8 -0.000439624 0.000000103 -0.000310685 13 8 0.000542486 0.000000145 -0.000225421 14 6 -0.000027683 -0.000019309 0.000344075 15 1 -0.000006615 0.000034864 0.000026760 16 1 -0.000007995 -0.000007308 0.000063206 17 6 -0.000027687 0.000019013 0.000344091 18 1 -0.000007998 0.000007244 0.000063212 19 1 -0.000006609 -0.000034887 0.000026723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542486 RMS 0.000139692 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 = 0.032079176 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 = 19.29500 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739417 0.709783 -0.135492 2 6 0 -0.739313 -0.709775 -0.136100 3 6 0 -1.943493 -1.409292 -0.167841 4 6 0 -3.151967 -0.697988 -0.194491 5 6 0 -3.152068 0.697696 -0.193892 6 6 0 -1.943698 1.409152 -0.166633 7 1 0 -1.948943 -2.497689 -0.167904 8 1 0 -4.095284 -1.242648 -0.214051 9 1 0 -4.095465 1.242235 -0.212986 10 1 0 -1.949307 2.497548 -0.165764 11 16 0 1.745244 0.000058 0.160260 12 8 0 2.723527 0.000586 -0.905451 13 8 0 2.205804 -0.000495 1.531063 14 6 0 0.607088 -1.347307 -0.079306 15 1 0 0.669815 -2.101607 0.732051 16 1 0 0.824795 -1.924172 -1.002129 17 6 0 0.606891 1.347463 -0.078152 18 1 0 0.824515 1.925150 -1.000480 19 1 0 0.669509 2.101077 0.733851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437483 1.392975 0.000000 4 C 2.793868 2.413389 1.402524 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392975 2.437483 2.818444 2.429142 1.402524 7 H 3.428102 2.158901 1.088411 2.164924 3.414479 8 H 3.883298 3.398907 2.158729 1.089442 2.157544 9 H 3.398907 3.883298 3.415204 2.157544 1.089442 10 H 2.158901 3.428102 3.906845 3.414479 2.164924 11 S 2.600907 2.600907 3.962411 4.959415 4.959415 12 O 3.617703 3.617703 4.930811 5.959438 5.959438 13 O 3.457777 3.457777 4.699750 5.671837 5.671837 14 C 2.459238 1.490795 2.552869 3.816461 4.280937 15 H 3.262282 2.162528 2.849295 4.175481 4.827034 16 H 3.183637 2.161297 2.936760 4.239156 4.831447 17 C 1.490795 2.459238 3.756621 4.280937 3.816461 18 H 2.161297 3.183636 4.412897 4.831447 4.239156 19 H 2.162528 3.262282 4.468055 4.827035 4.175481 6 7 8 9 10 6 C 0.000000 7 H 3.906845 0.000000 8 H 3.415204 2.486772 0.000000 9 H 2.158729 4.312380 2.484883 0.000000 10 H 1.088411 4.995238 4.312380 2.486772 0.000000 11 S 3.962411 4.471404 5.982992 5.982992 4.471404 12 O 4.930812 5.349517 6.965619 6.965619 5.349517 13 O 4.699750 5.136574 6.655229 6.655229 5.136573 14 C 3.756621 2.804375 4.705466 5.370065 4.617959 15 H 4.468055 2.797266 4.933466 5.897649 5.368249 16 H 4.412897 2.952707 5.029187 5.904053 5.286470 17 C 2.552869 4.617959 5.370065 4.705466 2.804375 18 H 2.936760 5.286469 5.904053 5.029187 2.952707 19 H 2.849295 5.368250 5.897649 4.933466 2.797265 11 12 13 14 15 11 S 0.000000 12 O 1.446644 0.000000 13 O 1.446104 2.490912 0.000000 14 C 1.779940 2.641713 2.638766 0.000000 15 H 2.429093 3.364278 2.722564 1.109596 0.000000 16 H 2.429205 2.705406 3.467677 1.109852 1.750109 17 C 1.779940 2.641713 2.638766 2.694771 3.543512 18 H 2.429205 2.705406 3.467677 3.406584 4.386385 19 H 2.429093 3.364278 2.722564 3.543512 4.202685 16 17 18 19 16 H 0.000000 17 C 3.406584 0.000000 18 H 3.849323 1.109852 0.000000 19 H 4.386385 1.109596 1.750109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252292 0.6778992 0.6019984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706158833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.101292839173 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 -0.000032542 0.000011127 0.000152192 2 6 -0.000032541 -0.000011264 0.000152178 3 6 -0.000019340 0.000019565 -0.000041015 4 6 0.000001328 -0.000008614 -0.000246856 5 6 0.000001327 0.000008824 -0.000246868 6 6 -0.000019340 -0.000019533 -0.000041028 7 1 -0.000001482 0.000001752 -0.000003599 8 1 0.000010636 0.000003290 -0.000034442 9 1 0.000010634 -0.000003258 -0.000034451 10 1 -0.000001483 -0.000001749 -0.000003606 11 16 0.000081381 -0.000000004 0.000045656 12 8 -0.000410790 0.000000084 -0.000273088 13 8 0.000487626 0.000000120 -0.000217665 14 6 -0.000024031 -0.000017376 0.000314085 15 1 -0.000006031 0.000033744 0.000022326 16 1 -0.000007646 -0.000004918 0.000059887 17 6 -0.000024032 0.000017100 0.000314099 18 1 -0.000007644 0.000004874 0.000059891 19 1 -0.000006028 -0.000033765 0.000022304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487626 RMS 0.000127403 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 = 0.035357467 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 = 19.53931 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740223 0.709748 -0.129427 2 6 0 -0.740120 -0.709744 -0.130035 3 6 0 -1.944133 -1.409247 -0.169476 4 6 0 -3.152396 -0.697994 -0.204302 5 6 0 -3.152498 0.697709 -0.203704 6 6 0 -1.944339 1.409109 -0.168269 7 1 0 -1.949551 -2.497647 -0.169627 8 1 0 -4.095556 -1.242651 -0.230410 9 1 0 -4.095736 1.242251 -0.229346 10 1 0 -1.949915 2.497508 -0.167487 11 16 0 1.745798 0.000058 0.160811 12 8 0 2.712707 0.000590 -0.915238 13 8 0 2.220953 -0.000492 1.526673 14 6 0 0.605756 -1.347687 -0.066833 15 1 0 0.667295 -2.094570 0.751525 16 1 0 0.823239 -1.933325 -0.984208 17 6 0 0.605560 1.347832 -0.065678 18 1 0 0.822957 1.934288 -0.982551 19 1 0 0.666990 2.094022 0.753319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393021 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393021 2.437446 2.818356 2.429111 1.402495 7 H 3.428042 2.158909 1.088414 2.164900 3.414461 8 H 3.883338 3.398972 2.158723 1.089441 2.157561 9 H 3.398973 3.883338 3.415175 2.157561 1.089441 10 H 2.158909 3.428042 3.906760 3.414461 2.164900 11 S 2.601576 2.601576 3.963689 4.961138 4.961138 12 O 3.611527 3.611527 4.922394 5.949192 5.949192 13 O 3.466363 3.466363 4.712691 5.688204 5.688204 14 C 2.459394 1.490754 2.552697 3.816374 4.280988 15 H 3.259046 2.162338 2.852625 4.177807 4.827018 16 H 3.187617 2.161215 2.932029 4.235560 4.830943 17 C 1.490754 2.459394 3.756753 4.280988 3.816374 18 H 2.161215 3.187617 4.415553 4.830943 4.235560 19 H 2.162338 3.259046 4.465693 4.827018 4.177807 6 7 8 9 10 6 C 0.000000 7 H 3.906760 0.000000 8 H 3.415175 2.486774 0.000000 9 H 2.158723 4.312368 2.484902 0.000000 10 H 1.088414 4.995155 4.312368 2.486774 0.000000 11 S 3.963689 4.472508 5.984881 5.984881 4.472508 12 O 4.922394 5.341701 6.954644 6.954644 5.341701 13 O 4.712691 5.148429 6.672974 6.672974 5.148429 14 C 3.756753 2.804028 4.705329 5.370123 4.618128 15 H 4.465693 2.803368 4.937075 5.897707 5.364844 16 H 4.415553 2.944549 5.023921 5.903424 5.290529 17 C 2.552697 4.618128 5.370123 4.705329 2.804028 18 H 2.932029 5.290529 5.903425 5.023921 2.944548 19 H 2.852625 5.364844 5.897707 4.937075 2.803369 11 12 13 14 15 11 S 0.000000 12 O 1.446649 0.000000 13 O 1.446150 2.490934 0.000000 14 C 1.779869 2.641379 2.638760 0.000000 15 H 2.428905 3.369199 2.720270 1.109653 0.000000 16 H 2.429024 2.704602 3.463231 1.109886 1.750167 17 C 1.779869 2.641379 2.638760 2.695520 3.538610 18 H 2.429024 2.704602 3.463231 3.414246 4.388957 19 H 2.428905 3.369199 2.720270 3.538610 4.188593 16 17 18 19 16 H 0.000000 17 C 3.414246 0.000000 18 H 3.867614 1.109886 0.000000 19 H 4.388957 1.109653 1.750167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256247 0.6775277 0.6016377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0490488443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.101355938275 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 -0.000029897 0.000011343 0.000137099 2 6 -0.000029895 -0.000011464 0.000137090 3 6 -0.000015797 0.000019323 -0.000037102 4 6 0.000005681 -0.000008543 -0.000222503 5 6 0.000005679 0.000008736 -0.000222480 6 6 -0.000015792 -0.000019293 -0.000037118 7 1 -0.000001204 0.000001733 -0.000003259 8 1 0.000011023 0.000003275 -0.000030961 9 1 0.000011025 -0.000003247 -0.000030959 10 1 -0.000001202 -0.000001730 -0.000003255 11 16 0.000073971 -0.000000021 0.000041470 12 8 -0.000381109 0.000000076 -0.000236641 13 8 0.000433997 0.000000130 -0.000208934 14 6 -0.000020474 -0.000015599 0.000284293 15 1 -0.000005460 0.000032566 0.000017962 16 1 -0.000007305 -0.000002591 0.000056531 17 6 -0.000020477 0.000015356 0.000284307 18 1 -0.000007307 0.000002533 0.000056533 19 1 -0.000005454 -0.000032581 0.000017927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433997 RMS 0.000115304 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 = 0.039242544 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 = 19.78361 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741007 0.709715 -0.123372 2 6 0 -0.740904 -0.709717 -0.123980 3 6 0 -1.944697 -1.409206 -0.171113 4 6 0 -3.152694 -0.697998 -0.214099 5 6 0 -3.152795 0.697722 -0.213501 6 6 0 -1.944902 1.409069 -0.169905 7 1 0 -1.950084 -2.497609 -0.171351 8 1 0 -4.095651 -1.242652 -0.246742 9 1 0 -4.095832 1.242266 -0.245677 10 1 0 -1.950448 2.497471 -0.169210 11 16 0 1.746294 0.000058 0.161358 12 8 0 2.701710 0.000593 -0.924910 13 8 0 2.235995 -0.000489 1.522120 14 6 0 0.604437 -1.348032 -0.054335 15 1 0 0.664791 -2.087401 0.770976 16 1 0 0.821708 -1.942415 -0.966156 17 6 0 0.604241 1.348166 -0.053181 18 1 0 0.821425 1.943362 -0.964492 19 1 0 0.664488 2.086836 0.772764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419433 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402470 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818276 2.429083 1.402470 7 H 3.427988 2.158916 1.088416 2.164878 3.414445 8 H 3.883374 3.399032 2.158718 1.089441 2.157576 9 H 3.399032 3.883374 3.415150 2.157576 1.089441 10 H 2.158916 3.427988 3.906682 3.414445 2.164878 11 S 2.602182 2.602182 3.964843 4.962694 4.962694 12 O 3.605221 3.605221 4.913740 5.938630 5.938630 13 O 3.474849 3.474849 4.725432 5.704292 5.704292 14 C 2.459535 1.490717 2.552541 3.816294 4.281033 15 H 3.255762 2.162160 2.856030 4.180192 4.827015 16 H 3.191576 2.161148 2.927354 4.232024 4.830475 17 C 1.490717 2.459535 3.756873 4.281033 3.816294 18 H 2.161148 3.191576 4.418211 4.830475 4.232024 19 H 2.162160 3.255762 4.463302 4.827015 4.180192 6 7 8 9 10 6 C 0.000000 7 H 3.906682 0.000000 8 H 3.415150 2.486776 0.000000 9 H 2.158718 4.312357 2.484919 0.000000 10 H 1.088416 4.995081 4.312357 2.486776 0.000000 11 S 3.964843 4.473505 5.986584 5.986584 4.473505 12 O 4.913740 5.333672 6.943319 6.943319 5.333672 13 O 4.725432 5.160108 6.690410 6.690410 5.160108 14 C 3.756873 2.803712 4.705205 5.370176 4.618282 15 H 4.463301 2.809595 4.940765 5.897779 5.361387 16 H 4.418212 2.936458 5.018729 5.902837 5.294578 17 C 2.552541 4.618282 5.370176 4.705205 2.803712 18 H 2.927354 5.294578 5.902836 5.018729 2.936458 19 H 2.856030 5.361388 5.897779 4.940765 2.809595 11 12 13 14 15 11 S 0.000000 12 O 1.446651 0.000000 13 O 1.446195 2.490953 0.000000 14 C 1.779806 2.641068 2.638762 0.000000 15 H 2.428737 3.374135 2.718106 1.109706 0.000000 16 H 2.428858 2.703958 3.458729 1.109916 1.750220 17 C 1.779806 2.641068 2.638762 2.696199 3.533556 18 H 2.428858 2.703958 3.458729 3.421804 4.391290 19 H 2.428737 3.374134 2.718106 3.533556 4.174237 16 17 18 19 16 H 0.000000 17 C 3.421804 0.000000 18 H 3.885777 1.109916 0.000000 19 H 4.391290 1.109706 1.750220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259793 0.6771925 0.6013122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295808622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.101412653376 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 -0.000027387 0.000011551 0.000122248 2 6 -0.000027386 -0.000011661 0.000122236 3 6 -0.000012626 0.000019107 -0.000033202 4 6 0.000009387 -0.000008480 -0.000198464 5 6 0.000009386 0.000008650 -0.000198476 6 6 -0.000012625 -0.000019080 -0.000033219 7 1 -0.000000954 0.000001716 -0.000002902 8 1 0.000011343 0.000003264 -0.000027524 9 1 0.000011342 -0.000003238 -0.000027531 10 1 -0.000000955 -0.000001713 -0.000002908 11 16 0.000067331 -0.000000002 0.000037353 12 8 -0.000350630 0.000000059 -0.000201253 13 8 0.000381539 0.000000103 -0.000199284 14 6 -0.000017010 -0.000013983 0.000254692 15 1 -0.000004893 0.000031328 0.000013638 16 1 -0.000006982 -0.000000292 0.000053139 17 6 -0.000017012 0.000013761 0.000254703 18 1 -0.000006980 0.000000253 0.000053139 19 1 -0.000004889 -0.000031341 0.000013618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381539 RMS 0.000103392 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 = 0.043948663 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 = 20.02792 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741768 0.709686 -0.117326 2 6 0 -0.741665 -0.709693 -0.117934 3 6 0 -1.945184 -1.409170 -0.172750 4 6 0 -3.152860 -0.698002 -0.223882 5 6 0 -3.152961 0.697734 -0.223285 6 6 0 -1.945389 1.409034 -0.171543 7 1 0 -1.950543 -2.497575 -0.173074 8 1 0 -4.095570 -1.242653 -0.263047 9 1 0 -4.095751 1.242281 -0.261983 10 1 0 -1.950906 2.497438 -0.170934 11 16 0 1.746731 0.000058 0.161901 12 8 0 2.690538 0.000596 -0.934467 13 8 0 2.250928 -0.000486 1.517406 14 6 0 0.603130 -1.348342 -0.041817 15 1 0 0.662306 -2.080102 0.790398 16 1 0 0.820201 -1.951436 -0.947979 17 6 0 0.602934 1.348465 -0.040662 18 1 0 0.819917 1.952367 -0.946306 19 1 0 0.662003 2.079520 0.792180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 H 3.427939 2.158923 1.088419 2.164858 3.414430 8 H 3.883406 3.399085 2.158713 1.089440 2.157589 9 H 3.399085 3.883406 3.415127 2.157589 1.089440 10 H 2.158923 3.427939 3.906613 3.414430 2.164858 11 S 2.602723 2.602723 3.965873 4.964081 4.964081 12 O 3.598785 3.598785 4.904851 5.927754 5.927754 13 O 3.483234 3.483234 4.737971 5.720099 5.720099 14 C 2.459661 1.490685 2.552400 3.816222 4.281073 15 H 3.252430 2.161995 2.859512 4.182637 4.827027 16 H 3.195513 2.161093 2.922736 4.228549 4.830042 17 C 1.490685 2.459661 3.756980 4.281073 3.816222 18 H 2.161093 3.195513 4.420871 4.830042 4.228549 19 H 2.161995 3.252430 4.460882 4.827027 4.182637 6 7 8 9 10 6 C 0.000000 7 H 3.906613 0.000000 8 H 3.415127 2.486778 0.000000 9 H 2.158713 4.312348 2.484934 0.000000 10 H 1.088419 4.995014 4.312348 2.486778 0.000000 11 S 3.965873 4.474395 5.988104 5.988104 4.474395 12 O 4.904851 5.325430 6.931647 6.931647 5.325430 13 O 4.737971 5.171608 6.707534 6.707535 5.171608 14 C 3.756980 2.803428 4.705092 5.370222 4.618420 15 H 4.460882 2.815944 4.944537 5.897867 5.357883 16 H 4.420871 2.928441 5.013612 5.902287 5.298614 17 C 2.552400 4.618420 5.370222 4.705092 2.803428 18 H 2.922736 5.298615 5.902288 5.013612 2.928440 19 H 2.859512 5.357883 5.897867 4.944537 2.815944 11 12 13 14 15 11 S 0.000000 12 O 1.446649 0.000000 13 O 1.446239 2.490971 0.000000 14 C 1.779749 2.640782 2.638774 0.000000 15 H 2.428590 3.379080 2.716074 1.109755 0.000000 16 H 2.428707 2.703474 3.454172 1.109942 1.750268 17 C 1.779749 2.640782 2.638774 2.696807 3.528350 18 H 2.428707 2.703474 3.454172 3.429253 4.393380 19 H 2.428590 3.379080 2.716074 3.528350 4.159622 16 17 18 19 16 H 0.000000 17 C 3.429253 0.000000 18 H 3.903803 1.109942 0.000000 19 H 4.393380 1.109755 1.750268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262937 0.6768936 0.6010220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0122103164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.101463055158 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-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 -0.000025012 0.000011735 0.000107619 2 6 -0.000025009 -0.000011829 0.000107612 3 6 -0.000009840 0.000018909 -0.000029325 4 6 0.000012467 -0.000008415 -0.000174775 5 6 0.000012465 0.000008568 -0.000174751 6 6 -0.000009834 -0.000018886 -0.000029338 7 1 -0.000000736 0.000001700 -0.000002561 8 1 0.000011594 0.000003252 -0.000024143 9 1 0.000011596 -0.000003230 -0.000024141 10 1 -0.000000735 -0.000001698 -0.000002559 11 16 0.000061467 -0.000000018 0.000033319 12 8 -0.000319358 0.000000050 -0.000166892 13 8 0.000330200 0.000000115 -0.000188736 14 6 -0.000013630 -0.000012518 0.000225256 15 1 -0.000004337 0.000030031 0.000009382 16 1 -0.000006667 0.000001945 0.000049708 17 6 -0.000013633 0.000012325 0.000225268 18 1 -0.000006668 -0.000001996 0.000049706 19 1 -0.000004332 -0.000030039 0.000009349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330200 RMS 0.000091665 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 = 0.049767895 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27223 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742507 0.709660 -0.111287 2 6 0 -0.742404 -0.709672 -0.111895 3 6 0 -1.945593 -1.409137 -0.174388 4 6 0 -3.152895 -0.698004 -0.233653 5 6 0 -3.152996 0.697745 -0.233054 6 6 0 -1.945799 1.409003 -0.173180 7 1 0 -1.950926 -2.497545 -0.174797 8 1 0 -4.095313 -1.242652 -0.279326 9 1 0 -4.095494 1.242295 -0.278261 10 1 0 -1.951290 2.497410 -0.172656 11 16 0 1.747109 0.000058 0.162440 12 8 0 2.679192 0.000599 -0.943905 13 8 0 2.265748 -0.000483 1.512530 14 6 0 0.601836 -1.348616 -0.029279 15 1 0 0.659841 -2.072674 0.809785 16 1 0 0.818717 -1.960384 -0.929679 17 6 0 0.601639 1.348728 -0.028124 18 1 0 0.818432 1.961298 -0.928000 19 1 0 0.659539 2.072076 0.811560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818141 2.429036 1.402426 7 H 3.427896 2.158929 1.088421 2.164841 3.414417 8 H 3.883435 3.399132 2.158709 1.089440 2.157601 9 H 3.399132 3.883435 3.415106 2.157601 1.089440 10 H 2.158929 3.427896 3.906551 3.414417 2.164841 11 S 2.603200 2.603200 3.966779 4.965301 4.965301 12 O 3.592220 3.592220 4.895729 5.916565 5.916565 13 O 3.491516 3.491516 4.750305 5.735624 5.735623 14 C 2.459773 1.490656 2.552276 3.816158 4.281108 15 H 3.249051 2.161841 2.863069 4.185144 4.827055 16 H 3.199425 2.161053 2.918176 4.225134 4.829642 17 C 1.490656 2.459773 3.757075 4.281108 3.816158 18 H 2.161053 3.199425 4.423528 4.829642 4.225134 19 H 2.161841 3.249052 4.458436 4.827056 4.185144 6 7 8 9 10 6 C 0.000000 7 H 3.906551 0.000000 8 H 3.415106 2.486780 0.000000 9 H 2.158709 4.312340 2.484947 0.000000 10 H 1.088421 4.994955 4.312340 2.486780 0.000000 11 S 3.966779 4.475177 5.989439 5.989439 4.475177 12 O 4.895729 5.316978 6.919628 6.919629 5.316978 13 O 4.750305 5.182927 6.724346 6.724346 5.182927 14 C 3.757075 2.803178 4.704993 5.370262 4.618541 15 H 4.458436 2.822414 4.948392 5.897972 5.354331 16 H 4.423529 2.920499 5.008572 5.901776 5.302636 17 C 2.552276 4.618541 5.370262 4.704993 2.803178 18 H 2.918176 5.302635 5.901776 5.008572 2.920500 19 H 2.863069 5.354331 5.897972 4.948392 2.822414 11 12 13 14 15 11 S 0.000000 12 O 1.446644 0.000000 13 O 1.446282 2.490986 0.000000 14 C 1.779699 2.640518 2.638796 0.000000 15 H 2.428462 3.384033 2.714179 1.109799 0.000000 16 H 2.428573 2.703151 3.449565 1.109963 1.750311 17 C 1.779699 2.640518 2.638796 2.697345 3.522992 18 H 2.428573 2.703151 3.449565 3.436589 4.395223 19 H 2.428462 3.384032 2.714179 3.522992 4.144751 16 17 18 19 16 H 0.000000 17 C 3.436590 0.000000 18 H 3.921683 1.109963 0.000000 19 H 4.395223 1.109799 1.750311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265687 0.6766309 0.6007669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9969389894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.101507206963 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022773 0.000011917 0.000093197 2 6 -0.000022772 -0.000012002 0.000093186 3 6 -0.000007407 0.000018736 -0.000025458 4 6 0.000014918 -0.000008351 -0.000151338 5 6 0.000014918 0.000008481 -0.000151347 6 6 -0.000007406 -0.000018715 -0.000025482 7 1 -0.000000545 0.000001687 -0.000002224 8 1 0.000011784 0.000003243 -0.000020792 9 1 0.000011784 -0.000003223 -0.000020798 10 1 -0.000000546 -0.000001685 -0.000002228 11 16 0.000056285 0.000000001 0.000029275 12 8 -0.000287243 0.000000035 -0.000133568 13 8 0.000279992 0.000000085 -0.000177154 14 6 -0.000010346 -0.000011236 0.000195966 15 1 -0.000003790 0.000028675 0.000005169 16 1 -0.000006360 0.000004149 0.000046237 17 6 -0.000010346 0.000011066 0.000195974 18 1 -0.000006358 -0.000004182 0.000046234 19 1 -0.000003787 -0.000028682 0.000005151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287243 RMS 0.000080123 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 = 0.057152657 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51654 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743223 0.709637 -0.105254 2 6 0 -0.743120 -0.709654 -0.105862 3 6 0 -1.945926 -1.409109 -0.176024 4 6 0 -3.152798 -0.698006 -0.243409 5 6 0 -3.152900 0.697755 -0.242811 6 6 0 -1.946131 1.408976 -0.174817 7 1 0 -1.951235 -2.497519 -0.176517 8 1 0 -4.094880 -1.242651 -0.295580 9 1 0 -4.095061 1.242307 -0.294516 10 1 0 -1.951599 2.497385 -0.174378 11 16 0 1.747429 0.000057 0.162974 12 8 0 2.667676 0.000603 -0.953225 13 8 0 2.280454 -0.000480 1.507493 14 6 0 0.600554 -1.348854 -0.016725 15 1 0 0.657397 -2.065122 0.829131 16 1 0 0.817257 -1.969253 -0.911263 17 6 0 0.600358 1.348955 -0.015569 18 1 0 0.816970 1.970153 -0.909575 19 1 0 0.657096 2.064507 0.830900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818086 2.429017 1.402408 7 H 3.427859 2.158933 1.088422 2.164826 3.414406 8 H 3.883459 3.399173 2.158705 1.089439 2.157612 9 H 3.399173 3.883459 3.415089 2.157612 1.089439 10 H 2.158933 3.427859 3.906498 3.414406 2.164826 11 S 2.603612 2.603612 3.967561 4.966353 4.966353 12 O 3.585528 3.585528 4.886374 5.905066 5.905066 13 O 3.499691 3.499691 4.762431 5.750863 5.750863 14 C 2.459869 1.490631 2.552169 3.816103 4.281138 15 H 3.245627 2.161701 2.866701 4.187712 4.827102 16 H 3.203311 2.161026 2.913677 4.221781 4.829276 17 C 1.490631 2.459869 3.757156 4.281138 3.816103 18 H 2.161026 3.203311 4.426184 4.829276 4.221781 19 H 2.161701 3.245627 4.455965 4.827101 4.187712 6 7 8 9 10 6 C 0.000000 7 H 3.906498 0.000000 8 H 3.415089 2.486782 0.000000 9 H 2.158705 4.312332 2.484958 0.000000 10 H 1.088422 4.994904 4.312332 2.486782 0.000000 11 S 3.967561 4.475852 5.990590 5.990590 4.475852 12 O 4.886374 5.308316 6.907267 6.907267 5.308316 13 O 4.762431 5.194062 6.740842 6.740842 5.194063 14 C 3.757156 2.802961 4.704906 5.370297 4.618646 15 H 4.455965 2.829002 4.952329 5.898095 5.350734 16 H 4.426183 2.912639 5.003609 5.901302 5.306639 17 C 2.552169 4.618646 5.370297 4.704906 2.802961 18 H 2.913677 5.306639 5.901302 5.003609 2.912638 19 H 2.866701 5.350734 5.898095 4.952329 2.829002 11 12 13 14 15 11 S 0.000000 12 O 1.446635 0.000000 13 O 1.446323 2.490999 0.000000 14 C 1.779656 2.640276 2.638829 0.000000 15 H 2.428354 3.388987 2.712423 1.109839 0.000000 16 H 2.428454 2.702988 3.444909 1.109979 1.750348 17 C 1.779656 2.640276 2.638829 2.697809 3.517484 18 H 2.428454 2.702988 3.444909 3.443809 4.396818 19 H 2.428354 3.388987 2.712423 3.517484 4.129629 16 17 18 19 16 H 0.000000 17 C 3.443809 0.000000 18 H 3.939406 1.109979 0.000000 19 H 4.396818 1.109839 1.750348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268047 0.6764043 0.6005470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837605799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.101545164560 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-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 -0.000020651 0.000012057 0.000078930 2 6 -0.000020649 -0.000012124 0.000078923 3 6 -0.000005369 0.000018585 -0.000021623 4 6 0.000016779 -0.000008312 -0.000128190 5 6 0.000016777 0.000008425 -0.000128168 6 6 -0.000005364 -0.000018569 -0.000021631 7 1 -0.000000387 0.000001675 -0.000001889 8 1 0.000011905 0.000003233 -0.000017489 9 1 0.000011907 -0.000003216 -0.000017489 10 1 -0.000000385 -0.000001673 -0.000001888 11 16 0.000051883 -0.000000018 0.000025389 12 8 -0.000254332 0.000000028 -0.000101189 13 8 0.000230777 0.000000098 -0.000164773 14 6 -0.000007128 -0.000010099 0.000166810 15 1 -0.000003254 0.000027266 0.000001022 16 1 -0.000006065 0.000006289 0.000042725 17 6 -0.000007131 0.000009957 0.000166821 18 1 -0.000006064 -0.000006335 0.000042720 19 1 -0.000003249 -0.000027265 0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254332 RMS 0.000068789 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 = 0.066888348 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76084 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001428 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697490 0.733074 -0.667010 2 6 0 -0.697268 -0.732371 -0.667542 3 6 0 -1.846059 -1.414313 -0.077993 4 6 0 -2.895776 -0.725587 0.426379 5 6 0 -2.896055 0.724766 0.426825 6 6 0 -1.846589 1.414208 -0.077085 7 1 0 -1.827810 -2.504188 -0.078591 8 1 0 -3.763264 -1.232128 0.848321 9 1 0 -3.763760 1.230711 0.849032 10 1 0 -1.828774 2.504089 -0.077042 11 16 0 1.775386 -0.000147 0.359321 12 8 0 3.084108 0.000200 -0.202191 13 8 0 1.377032 -0.000872 1.724224 14 6 0 0.429615 -1.421203 -1.024192 15 1 0 0.544299 -2.475301 -0.799515 16 1 0 1.142374 -1.088145 -1.773080 17 6 0 0.429120 1.422563 -1.023091 18 1 0 1.142294 1.090245 -1.771890 19 1 0 0.543489 2.476505 -0.797579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465445 0.000000 3 C 2.505478 1.460250 0.000000 4 C 2.855810 2.455635 1.353012 0.000000 5 C 2.455653 2.855792 2.435774 1.450353 0.000000 6 C 1.460268 2.505470 2.828521 2.435773 1.353009 7 H 3.479041 2.182733 1.090028 2.135174 3.438421 8 H 3.944263 3.456577 2.137037 1.089566 2.181546 9 H 3.456593 3.944244 3.396043 2.181544 1.089565 10 H 2.182741 3.479033 3.918441 3.438421 2.135173 11 S 2.775983 2.775719 3.912284 4.727633 4.727834 12 O 3.879903 3.879693 5.130577 6.056475 6.056650 13 O 3.249665 3.249363 3.954000 4.523992 4.524276 14 C 2.457409 1.368048 2.464554 3.694085 4.215532 15 H 3.442857 2.143994 2.712950 4.049497 4.855962 16 H 2.815197 2.175563 3.451150 4.612562 4.943191 17 C 1.368006 2.457419 3.757328 4.215501 3.694045 18 H 2.175578 2.815228 4.251159 4.943243 4.612612 19 H 2.143976 3.442859 4.622360 4.855926 4.049472 6 7 8 9 10 6 C 0.000000 7 H 3.918442 0.000000 8 H 3.396043 2.494652 0.000000 9 H 2.137033 4.307884 2.462839 0.000000 10 H 1.090027 5.008278 4.307884 2.494650 0.000000 11 S 3.912742 4.409649 5.695045 5.695346 4.410394 12 O 5.130969 5.514905 7.036243 7.036514 5.515572 13 O 3.954605 4.448342 5.357783 5.358218 4.449335 14 C 3.757349 2.676375 4.595899 5.303396 4.626590 15 H 4.622394 2.479408 4.776603 5.917061 5.563072 16 H 4.251126 3.701144 5.563970 6.026834 4.960687 17 C 2.464518 4.626574 5.303362 4.595857 2.676340 18 H 3.451194 4.960719 6.026892 5.564022 3.701178 19 H 2.712944 5.563031 5.917015 4.776582 2.479429 11 12 13 14 15 11 S 0.000000 12 O 1.424097 0.000000 13 O 1.421847 2.573944 0.000000 14 C 2.396792 3.121284 3.235542 0.000000 15 H 2.997476 3.596600 3.631184 1.083860 0.000000 16 H 2.476202 2.724430 3.669927 1.086180 1.797143 17 C 2.397414 3.121851 3.236116 2.843767 3.905969 18 H 2.476251 2.724480 3.669939 2.715573 3.743825 19 H 2.998298 3.597404 3.632036 3.905951 4.951806 16 17 18 19 16 H 0.000000 17 C 2.715671 0.000000 18 H 2.178390 1.086164 0.000000 19 H 3.743928 1.083850 1.797100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9898854 0.6992897 0.6532149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4206518742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= 0.014236 0.000022 -0.026970 Rot= 0.999997 0.000018 -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) = 0.376850711280E-02 A.U. after 20 cycles NFock= 19 Conv=0.98D-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.43D-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=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170862 0.000133665 -0.000147172 2 6 -0.000150346 -0.000139878 -0.000153151 3 6 0.000010548 -0.000135992 0.000080549 4 6 -0.000059258 0.000024304 0.000117548 5 6 -0.000059507 -0.000024550 0.000115745 6 6 0.000011361 0.000134889 0.000079013 7 1 -0.000014947 -0.000010770 0.000023686 8 1 -0.000000823 0.000009342 0.000013140 9 1 -0.000000962 -0.000009105 0.000014039 10 1 -0.000014310 0.000010976 0.000024998 11 16 0.003912490 0.000008649 0.004242372 12 8 0.000440707 -0.000000652 -0.000401185 13 8 -0.000248192 -0.000002226 0.000993122 14 6 -0.001495099 -0.001534350 -0.002362747 15 1 -0.000258347 -0.000145623 -0.000375745 16 1 -0.000086218 -0.000111366 0.000235418 17 6 -0.001465291 0.001532407 -0.002354220 18 1 -0.000089396 0.000110462 0.000230808 19 1 -0.000261550 0.000149818 -0.000376218 ------------------------------------------------------------------- Cartesian Forces: Max 0.004242372 RMS 0.000988978 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 = 0.000004168 at pt 20 Maximum DWI gradient std dev = 0.054893723 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696194 0.735224 -0.668605 2 6 0 -0.695966 -0.734528 -0.669148 3 6 0 -1.847066 -1.414857 -0.076974 4 6 0 -2.895595 -0.726369 0.426836 5 6 0 -2.895874 0.725548 0.427281 6 6 0 -1.847590 1.414748 -0.076062 7 1 0 -1.828694 -2.504828 -0.077213 8 1 0 -3.763502 -1.231779 0.849303 9 1 0 -3.763991 1.230363 0.850027 10 1 0 -1.829634 2.504725 -0.075629 11 16 0 1.783895 -0.000122 0.368583 12 8 0 3.086156 0.000198 -0.203884 13 8 0 1.376065 -0.000881 1.728711 14 6 0 0.418082 -1.429515 -1.037243 15 1 0 0.527792 -2.486086 -0.822588 16 1 0 1.147744 -1.087598 -1.764890 17 6 0 0.417645 1.430838 -1.036092 18 1 0 1.147613 1.089663 -1.763757 19 1 0 0.527003 2.487280 -0.820629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469752 0.000000 3 C 2.509459 1.462377 0.000000 4 C 2.858953 2.457562 1.351760 0.000000 5 C 2.457571 2.858946 2.436310 1.451917 0.000000 6 C 1.462386 2.509457 2.829606 2.436309 1.351758 7 H 3.482849 2.183442 1.090125 2.134305 3.439290 8 H 3.947344 3.458718 2.136407 1.089578 2.182203 9 H 3.458726 3.947337 3.395751 2.182202 1.089578 10 H 2.183447 3.482848 3.919621 3.439290 2.134305 11 S 2.786994 2.786746 3.922229 4.735869 4.736062 12 O 3.881031 3.880818 5.133729 6.058635 6.058810 13 O 3.253188 3.252888 3.955806 4.524189 4.524475 14 C 2.462437 1.363673 2.460331 3.690311 4.215617 15 H 3.449448 2.142214 2.709875 4.046881 4.857803 16 H 2.815071 2.173609 3.453266 4.613322 4.944083 17 C 1.363658 2.462436 3.761224 4.215597 3.690298 18 H 2.173617 2.815072 4.252760 4.944108 4.613352 19 H 2.142200 3.449442 4.627732 4.857765 4.046859 6 7 8 9 10 6 C 0.000000 7 H 3.919622 0.000000 8 H 3.395751 2.494508 0.000000 9 H 2.136407 4.307761 2.462142 0.000000 10 H 1.090125 5.009553 4.307761 2.494509 0.000000 11 S 3.922658 4.418494 5.702779 5.703063 4.419182 12 O 5.134115 5.517876 7.038806 7.039073 5.518523 13 O 3.956407 4.449898 5.357576 5.358006 4.450866 14 C 3.761246 2.669450 4.591710 5.303440 4.631973 15 H 4.627769 2.471632 4.773229 5.918534 5.569883 16 H 4.252752 3.703510 5.565531 6.027925 4.962173 17 C 2.460326 4.631950 5.303417 4.591701 2.669453 18 H 3.453294 4.962178 6.027954 5.565566 3.703536 19 H 2.709870 5.569840 5.918488 4.773213 2.471653 11 12 13 14 15 11 S 0.000000 12 O 1.422533 0.000000 13 O 1.419955 2.580568 0.000000 14 C 2.425893 3.139616 3.257181 0.000000 15 H 3.029307 3.620722 3.661275 1.083723 0.000000 16 H 2.477700 2.716152 3.665832 1.085718 1.796676 17 C 2.426396 3.140104 3.257686 2.860353 3.924285 18 H 2.477774 2.716264 3.665898 2.721451 3.749128 19 H 3.030045 3.621493 3.662101 3.924291 4.973366 16 17 18 19 16 H 0.000000 17 C 2.721528 0.000000 18 H 2.177261 1.085704 0.000000 19 H 3.749226 1.083721 1.796658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9744821 0.6972552 0.6517300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1120626559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000257 -0.000001 -0.000266 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) = 0.318140976782E-02 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.15D-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= 39 RMS=5.04D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051807 0.000357148 -0.000338063 2 6 0.000050624 -0.000358176 -0.000339488 3 6 -0.000143112 -0.000160342 0.000193994 4 6 -0.000024868 -0.000083681 0.000164575 5 6 -0.000024251 0.000083806 0.000164742 6 6 -0.000141854 0.000159700 0.000194732 7 1 -0.000021045 -0.000013926 0.000035683 8 1 -0.000002392 0.000010751 0.000024952 9 1 -0.000002340 -0.000010688 0.000024926 10 1 -0.000020864 0.000013841 0.000035741 11 16 0.006249365 0.000006283 0.006826262 12 8 0.000714887 -0.000000058 -0.000606330 13 8 -0.000335866 -0.000001775 0.001651773 14 6 -0.002757593 -0.002285321 -0.003678443 15 1 -0.000408392 -0.000217651 -0.000587369 16 1 -0.000011580 -0.000082533 0.000244937 17 6 -0.002754111 0.002283649 -0.003670292 18 1 -0.000010648 0.000081614 0.000244288 19 1 -0.000407768 0.000217359 -0.000586619 ------------------------------------------------------------------- Cartesian Forces: Max 0.006826262 RMS 0.001589353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003101 at pt 14 Maximum DWI gradient std dev = 0.030205697 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695230 0.737040 -0.670108 2 6 0 -0.695005 -0.736348 -0.670656 3 6 0 -1.847991 -1.415305 -0.076092 4 6 0 -2.895495 -0.726995 0.427373 5 6 0 -2.895772 0.726175 0.427819 6 6 0 -1.848511 1.415193 -0.075178 7 1 0 -1.829502 -2.505353 -0.075761 8 1 0 -3.763638 -1.231462 0.850493 9 1 0 -3.764124 1.230049 0.851217 10 1 0 -1.830434 2.505248 -0.074175 11 16 0 1.792474 -0.000116 0.377991 12 8 0 3.088181 0.000198 -0.205514 13 8 0 1.375225 -0.000886 1.733397 14 6 0 0.406920 -1.437425 -1.050462 15 1 0 0.510356 -2.496720 -0.847141 16 1 0 1.151796 -1.087897 -1.758222 17 6 0 0.406497 1.438744 -1.049286 18 1 0 1.151666 1.089951 -1.757085 19 1 0 0.509585 2.497915 -0.845157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473388 0.000000 3 C 2.512828 1.464195 0.000000 4 C 2.861648 2.459250 1.350745 0.000000 5 C 2.459257 2.861642 2.436741 1.453171 0.000000 6 C 1.464202 2.512827 2.830499 2.436741 1.350744 7 H 3.486106 2.184116 1.090205 2.133552 3.439957 8 H 3.949982 3.460570 2.135898 1.089583 2.182702 9 H 3.460577 3.949975 3.395492 2.182701 1.089583 10 H 2.184120 3.486105 3.920593 3.439956 2.133551 11 S 2.798318 2.798079 3.932167 4.744243 4.744431 12 O 3.882394 3.882184 5.136750 6.060836 6.061010 13 O 3.257017 3.256721 3.957772 4.524598 4.524883 14 C 2.467328 1.360148 2.456524 3.687092 4.215953 15 H 3.455718 2.140783 2.706618 4.044272 4.859453 16 H 2.815297 2.171880 3.454777 4.613853 4.944941 17 C 1.360135 2.467325 3.765026 4.215934 3.687082 18 H 2.171887 2.815296 4.254408 4.944963 4.613881 19 H 2.140771 3.455712 4.632809 4.859419 4.044254 6 7 8 9 10 6 C 0.000000 7 H 3.920593 0.000000 8 H 3.395492 2.494320 0.000000 9 H 2.135898 4.307585 2.461512 0.000000 10 H 1.090205 5.010601 4.307585 2.494321 0.000000 11 S 3.932586 4.427280 5.710504 5.710782 4.427952 12 O 5.137132 5.520709 7.041276 7.041541 5.521349 13 O 3.958371 4.451481 5.357402 5.357831 4.452446 14 C 3.765047 2.663099 4.587985 5.303717 4.637193 15 H 4.632844 2.463745 4.769682 5.919832 5.576420 16 H 4.254402 3.705131 5.566642 6.028957 4.963910 17 C 2.456522 4.637170 5.303696 4.587978 2.663106 18 H 3.454802 4.963912 6.028983 5.566674 3.705155 19 H 2.706616 5.576378 5.919791 4.769671 2.463769 11 12 13 14 15 11 S 0.000000 12 O 1.421034 0.000000 13 O 1.418176 2.587199 0.000000 14 C 2.454811 3.157508 3.278892 0.000000 15 H 3.062320 3.645746 3.692745 1.083579 0.000000 16 H 2.481359 2.710063 3.663730 1.085327 1.796189 17 C 2.455274 3.157973 3.279374 2.876170 3.942021 18 H 2.481417 2.710170 3.663792 2.727928 3.755460 19 H 3.063014 3.646490 3.693546 3.942029 4.994635 16 17 18 19 16 H 0.000000 17 C 2.727998 0.000000 18 H 2.177848 1.085317 0.000000 19 H 3.755552 1.083577 1.796175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592583 0.6951450 0.6502569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7999569932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = 0.238083122468E-02 A.U. after 15 cycles NFock= 14 Conv=0.83D-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= 39 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=3.19D-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 0.000080470 0.000411168 -0.000429939 2 6 0.000079844 -0.000412146 -0.000431389 3 6 -0.000210067 -0.000147493 0.000219890 4 6 -0.000028364 -0.000103775 0.000216971 5 6 -0.000027836 0.000103919 0.000217111 6 6 -0.000208862 0.000146816 0.000220359 7 1 -0.000023158 -0.000012980 0.000042917 8 1 -0.000000797 0.000010536 0.000036598 9 1 -0.000000729 -0.000010476 0.000036579 10 1 -0.000022989 0.000012906 0.000042972 11 16 0.007669698 0.000004386 0.008436935 12 8 0.000878267 0.000000069 -0.000696294 13 8 -0.000335089 -0.000001908 0.002127971 14 6 -0.003404914 -0.002602135 -0.004502932 15 1 -0.000514940 -0.000252983 -0.000739443 16 1 -0.000007653 -0.000090119 0.000217889 17 6 -0.003400746 0.002601330 -0.004495369 18 1 -0.000007618 0.000089784 0.000217993 19 1 -0.000514520 0.000253101 -0.000738817 ------------------------------------------------------------------- Cartesian Forces: Max 0.008436935 RMS 0.001946757 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 = 0.000002224 at pt 67 Maximum DWI gradient std dev = 0.016379855 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694600 0.738542 -0.671565 2 6 0 -0.694376 -0.737851 -0.672117 3 6 0 -1.848860 -1.415642 -0.075348 4 6 0 -2.895474 -0.727484 0.428005 5 6 0 -2.895750 0.726664 0.428452 6 6 0 -1.849376 1.415528 -0.074433 7 1 0 -1.830247 -2.505752 -0.074294 8 1 0 -3.763671 -1.231192 0.851910 9 1 0 -3.764154 1.229781 0.852633 10 1 0 -1.831174 2.505643 -0.072707 11 16 0 1.801115 -0.000112 0.387546 12 8 0 3.090204 0.000198 -0.207029 13 8 0 1.374578 -0.000890 1.738332 14 6 0 0.396072 -1.444825 -1.063885 15 1 0 0.492149 -2.506982 -0.872988 16 1 0 1.154443 -1.088916 -1.753284 17 6 0 0.395660 1.446142 -1.062689 18 1 0 1.154313 1.090965 -1.752141 19 1 0 0.491390 2.508183 -0.870982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476393 0.000000 3 C 2.515611 1.465731 0.000000 4 C 2.863936 2.460733 1.349935 0.000000 5 C 2.460739 2.863931 2.437061 1.454148 0.000000 6 C 1.465737 2.515610 2.831170 2.437060 1.349935 7 H 3.488820 2.184735 1.090269 2.132897 3.440430 8 H 3.952218 3.462169 2.135493 1.089580 2.183072 9 H 3.462176 3.952212 3.395256 2.183071 1.089580 10 H 2.184738 3.488819 3.921326 3.440430 2.132897 11 S 2.809968 2.809737 3.942121 4.752753 4.752938 12 O 3.884030 3.883822 5.139679 6.063096 6.063269 13 O 3.261267 3.260974 3.959989 4.525289 4.525574 14 C 2.471957 1.357340 2.453116 3.684371 4.216458 15 H 3.461556 2.139630 2.703254 4.041681 4.860871 16 H 2.815791 2.170323 3.455727 4.614161 4.945742 17 C 1.357329 2.471953 3.768623 4.216441 3.684362 18 H 2.170328 2.815789 4.256027 4.945762 4.614185 19 H 2.139619 3.461550 4.637479 4.860839 4.041665 6 7 8 9 10 6 C 0.000000 7 H 3.921326 0.000000 8 H 3.395256 2.494090 0.000000 9 H 2.135493 4.307365 2.460974 0.000000 10 H 1.090269 5.011395 4.307366 2.494091 0.000000 11 S 3.942531 4.436025 5.718220 5.718494 4.436685 12 O 5.140058 5.523427 7.043669 7.043933 5.524062 13 O 3.960585 4.453184 5.357330 5.357759 4.454146 14 C 3.768643 2.657321 4.584689 5.304153 4.642118 15 H 4.637512 2.455899 4.766017 5.920919 5.582535 16 H 4.256021 3.706050 5.567327 6.029906 4.965794 17 C 2.453115 4.642095 5.304134 4.584684 2.657329 18 H 3.455748 4.965797 6.029930 5.567355 3.706069 19 H 2.703252 5.582495 5.920881 4.766007 2.455923 11 12 13 14 15 11 S 0.000000 12 O 1.419602 0.000000 13 O 1.416531 2.593801 0.000000 14 C 2.483544 3.175003 3.300734 0.000000 15 H 3.096245 3.671422 3.725341 1.083444 0.000000 16 H 2.487334 2.706335 3.663829 1.084928 1.795679 17 C 2.483975 3.175449 3.301197 2.890967 3.958849 18 H 2.487380 2.706440 3.663887 2.734749 3.762524 19 H 3.096905 3.672146 3.726123 3.958859 5.015165 16 17 18 19 16 H 0.000000 17 C 2.734811 0.000000 18 H 2.179881 1.084919 0.000000 19 H 3.762608 1.083442 1.795666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442471 0.6929486 0.6488008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4851453598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000343 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) = 0.146279390162E-02 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 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=3.10D-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 0.000048327 0.000396435 -0.000487510 2 6 0.000047788 -0.000397243 -0.000488823 3 6 -0.000242883 -0.000114124 0.000210400 4 6 -0.000040590 -0.000096422 0.000264387 5 6 -0.000040121 0.000096537 0.000264503 6 6 -0.000241831 0.000113498 0.000210730 7 1 -0.000022826 -0.000010083 0.000046055 8 1 0.000001719 0.000009284 0.000046746 9 1 0.000001783 -0.000009234 0.000046730 10 1 -0.000022680 0.000010013 0.000046089 11 16 0.008400035 0.000003050 0.009317254 12 8 0.000957951 0.000000094 -0.000690887 13 8 -0.000255986 -0.000002013 0.002441094 14 6 -0.003698922 -0.002621466 -0.004951488 15 1 -0.000577435 -0.000255075 -0.000832288 16 1 -0.000020995 -0.000096915 0.000166430 17 6 -0.003695314 0.002621678 -0.004944331 18 1 -0.000020943 0.000096685 0.000166581 19 1 -0.000577077 0.000255302 -0.000831672 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317254 RMS 0.002128725 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 = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011093701 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97700 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694273 0.739777 -0.673040 2 6 0 -0.694050 -0.739088 -0.673595 3 6 0 -1.849695 -1.415871 -0.074720 4 6 0 -2.895516 -0.727864 0.428738 5 6 0 -2.895791 0.727045 0.429185 6 6 0 -1.850208 1.415755 -0.073804 7 1 0 -1.830935 -2.506029 -0.072838 8 1 0 -3.763605 -1.230971 0.853556 9 1 0 -3.764087 1.229561 0.854278 10 1 0 -1.831858 2.505919 -0.071250 11 16 0 1.809796 -0.000109 0.397230 12 8 0 3.092223 0.000199 -0.208383 13 8 0 1.374184 -0.000894 1.743519 14 6 0 0.385475 -1.451638 -1.077516 15 1 0 0.473436 -2.516659 -0.899842 16 1 0 1.155828 -1.090372 -1.750017 17 6 0 0.385072 1.452956 -1.076301 18 1 0 1.155698 1.092417 -1.748869 19 1 0 0.472686 2.517869 -0.897817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478865 0.000000 3 C 2.517896 1.467038 0.000000 4 C 2.865896 2.462056 1.349283 0.000000 5 C 2.462061 2.865891 2.437278 1.454909 0.000000 6 C 1.467043 2.517895 2.831626 2.437278 1.349283 7 H 3.491060 2.185291 1.090322 2.132318 3.440743 8 H 3.954130 3.463569 2.135167 1.089571 2.183350 9 H 3.463574 3.954124 3.395032 2.183349 1.089570 10 H 2.185293 3.491059 3.921831 3.440743 2.132318 11 S 2.821926 2.821702 3.952087 4.761364 4.761546 12 O 3.885927 3.885721 5.142535 6.065395 6.065567 13 O 3.266016 3.265726 3.962518 4.526309 4.526594 14 C 2.476238 1.355084 2.450074 3.682058 4.217050 15 H 3.466895 2.138684 2.699907 4.039153 4.862059 16 H 2.816416 2.168902 3.456261 4.614302 4.946468 17 C 1.355076 2.476234 3.771938 4.217035 3.682051 18 H 2.168906 2.816415 4.257542 4.946487 4.614323 19 H 2.138675 3.466889 4.641686 4.862029 4.039137 6 7 8 9 10 6 C 0.000000 7 H 3.921831 0.000000 8 H 3.395032 2.493831 0.000000 9 H 2.135167 4.307116 2.460531 0.000000 10 H 1.090321 5.011948 4.307117 2.493832 0.000000 11 S 3.952489 4.444718 5.725911 5.726181 4.445367 12 O 5.142911 5.526032 7.045982 7.046245 5.526663 13 O 3.963113 4.455069 5.357425 5.357854 4.456030 14 C 3.771956 2.652092 4.581768 5.304669 4.646653 15 H 4.641717 2.448301 4.762344 5.921799 5.588133 16 H 4.257536 3.706450 5.567691 6.030755 4.967679 17 C 2.450074 4.646632 5.304652 4.581764 2.652101 18 H 3.456278 4.967682 6.030778 5.567716 3.706465 19 H 2.699906 5.588096 5.921763 4.762334 2.448322 11 12 13 14 15 11 S 0.000000 12 O 1.418234 0.000000 13 O 1.415009 2.600304 0.000000 14 C 2.512071 3.192132 3.322716 0.000000 15 H 3.130699 3.697395 3.758694 1.083317 0.000000 16 H 2.495399 2.704737 3.665984 1.084535 1.795203 17 C 2.512475 3.192562 3.323163 2.904594 3.974517 18 H 2.495436 2.704841 3.666039 2.741564 3.769848 19 H 3.131330 3.698102 3.759458 3.974529 5.034529 16 17 18 19 16 H 0.000000 17 C 2.741619 0.000000 18 H 2.182789 1.084527 0.000000 19 H 3.769925 1.083316 1.795191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9294838 0.6906683 0.6473678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1693651932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = 0.493840032448E-03 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-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 -0.000017191 0.000349579 -0.000533144 2 6 -0.000017648 -0.000350201 -0.000534310 3 6 -0.000256394 -0.000074851 0.000184839 4 6 -0.000053777 -0.000078790 0.000306331 5 6 -0.000053375 0.000078849 0.000306426 6 6 -0.000255510 0.000074300 0.000185059 7 1 -0.000021306 -0.000006591 0.000046117 8 1 0.000004491 0.000007588 0.000055148 9 1 0.000004542 -0.000007550 0.000055134 10 1 -0.000021183 0.000006524 0.000046138 11 16 0.008639699 0.000002057 0.009674461 12 8 0.000980924 0.000000064 -0.000617015 13 8 -0.000119972 -0.000002079 0.002631605 14 6 -0.003763874 -0.002451375 -0.005138535 15 1 -0.000602130 -0.000234503 -0.000875792 16 1 -0.000042411 -0.000097767 0.000107297 17 6 -0.003760709 0.002452307 -0.005132021 18 1 -0.000042371 0.000097632 0.000107470 19 1 -0.000601805 0.000234808 -0.000875209 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674461 RMS 0.002189504 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 = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008585097 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22127 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694243 0.740788 -0.674597 2 6 0 -0.694022 -0.740100 -0.675156 3 6 0 -1.850512 -1.416002 -0.074192 4 6 0 -2.895608 -0.728161 0.429583 5 6 0 -2.895882 0.727341 0.430030 6 6 0 -1.851023 1.415885 -0.073276 7 1 0 -1.831572 -2.506199 -0.071412 8 1 0 -3.763444 -1.230796 0.855438 9 1 0 -3.763924 1.229387 0.856159 10 1 0 -1.832491 2.506086 -0.069823 11 16 0 1.818492 -0.000107 0.407034 12 8 0 3.094237 0.000199 -0.209533 13 8 0 1.374110 -0.000899 1.748968 14 6 0 0.375083 -1.457802 -1.091364 15 1 0 0.454493 -2.525572 -0.927428 16 1 0 1.156055 -1.091994 -1.748371 17 6 0 0.374689 1.459124 -1.090132 18 1 0 1.155924 1.094038 -1.747217 19 1 0 0.453752 2.526793 -0.925384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480889 0.000000 3 C 2.519760 1.468153 0.000000 4 C 2.867583 2.463245 1.348755 0.000000 5 C 2.463249 2.867579 2.437409 1.455502 0.000000 6 C 1.468157 2.519759 2.831888 2.437408 1.348755 7 H 3.492889 2.185779 1.090364 2.131804 3.440927 8 H 3.955773 3.464802 2.134905 1.089556 2.183560 9 H 3.464806 3.955769 3.394817 2.183560 1.089556 10 H 2.185781 3.492888 3.922133 3.440927 2.131804 11 S 2.834201 2.833982 3.962062 4.770043 4.770224 12 O 3.888103 3.887898 5.145337 6.067720 6.067891 13 O 3.271368 3.271080 3.965428 4.527712 4.527997 14 C 2.480112 1.353259 2.447378 3.680092 4.217666 15 H 3.471689 2.137905 2.696703 4.036749 4.863039 16 H 2.817034 2.167580 3.456487 4.614307 4.947080 17 C 1.353252 2.480108 3.774918 4.217652 3.680086 18 H 2.167584 2.817034 4.258870 4.947098 4.614326 19 H 2.137896 3.471684 4.645406 4.863011 4.036734 6 7 8 9 10 6 C 0.000000 7 H 3.922133 0.000000 8 H 3.394817 2.493558 0.000000 9 H 2.134905 4.306852 2.460183 0.000000 10 H 1.090364 5.012285 4.306852 2.493559 0.000000 11 S 3.962459 4.453355 5.733556 5.733824 4.453996 12 O 5.145710 5.528535 7.048212 7.048473 5.529163 13 O 3.966022 4.457208 5.357751 5.358180 4.458168 14 C 3.774935 2.647407 4.579189 5.305206 4.650736 15 H 4.645435 2.441154 4.758786 5.922494 5.593154 16 H 4.258864 3.706492 5.567814 6.031465 4.969418 17 C 2.447378 4.650716 5.305191 4.579186 2.647415 18 H 3.456501 4.969423 6.031488 5.567836 3.706502 19 H 2.696700 5.593119 5.922461 4.758776 2.441172 11 12 13 14 15 11 S 0.000000 12 O 1.416926 0.000000 13 O 1.413599 2.606638 0.000000 14 C 2.540374 3.208924 3.344863 0.000000 15 H 3.165321 3.723324 3.792462 1.083196 0.000000 16 H 2.505357 2.705081 3.670070 1.084154 1.794793 17 C 2.540754 3.209340 3.345295 2.916927 3.988815 18 H 2.505384 2.705183 3.670123 2.748044 3.776988 19 H 3.165925 3.724015 3.793210 3.988827 5.052366 16 17 18 19 16 H 0.000000 17 C 2.748093 0.000000 18 H 2.186032 1.084148 0.000000 19 H 3.777057 1.083195 1.794782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9149846 0.6883039 0.6459614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8537194010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.480597942271E-03 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=8.02D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.23D-08 Max=6.27D-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=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099556 0.000293055 -0.000579286 2 6 -0.000099955 -0.000293509 -0.000580305 3 6 -0.000260107 -0.000038698 0.000153686 4 6 -0.000063430 -0.000059804 0.000342880 5 6 -0.000063109 0.000059800 0.000342951 6 6 -0.000259393 0.000038235 0.000153844 7 1 -0.000019321 -0.000003329 0.000044102 8 1 0.000007246 0.000005835 0.000061979 9 1 0.000007289 -0.000005813 0.000061966 10 1 -0.000019224 0.000003272 0.000044114 11 16 0.008534307 0.000001334 0.009660312 12 8 0.000967114 -0.000000013 -0.000496821 13 8 0.000054472 -0.000002118 0.002730674 14 6 -0.003683109 -0.002168459 -0.005142096 15 1 -0.000596464 -0.000200263 -0.000879759 16 1 -0.000065148 -0.000090755 0.000048586 17 6 -0.003680349 0.002169921 -0.005136362 18 1 -0.000065103 0.000090682 0.000048751 19 1 -0.000596158 0.000200625 -0.000879216 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660312 RMS 0.002167635 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= -0.0001839307 Current lowest Hessian eigenvalue = 0.0000547374 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 = 0.007306509 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46554 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694524 0.741612 -0.676308 2 6 0 -0.694303 -0.740925 -0.676869 3 6 0 -1.851330 -1.416053 -0.073752 4 6 0 -2.895735 -0.728392 0.430551 5 6 0 -2.896008 0.727572 0.430999 6 6 0 -1.851839 1.415935 -0.072836 7 1 0 -1.832167 -2.506278 -0.070027 8 1 0 -3.763183 -1.230664 0.857576 9 1 0 -3.763662 1.229255 0.858297 10 1 0 -1.833084 2.506164 -0.068438 11 16 0 1.827181 -0.000106 0.416946 12 8 0 3.096252 0.000199 -0.210432 13 8 0 1.374422 -0.000903 1.754694 14 6 0 0.364866 -1.463266 -1.105436 15 1 0 0.435593 -2.533577 -0.955477 16 1 0 1.155201 -1.093534 -1.748301 17 6 0 0.364479 1.464592 -1.104190 18 1 0 1.155072 1.095578 -1.747142 19 1 0 0.434861 2.534810 -0.953415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482537 0.000000 3 C 2.521268 1.469102 0.000000 4 C 2.869038 2.464313 1.348326 0.000000 5 C 2.464317 2.869035 2.437469 1.455964 0.000000 6 C 1.469105 2.521268 2.831989 2.437469 1.348325 7 H 3.494366 2.186198 1.090399 2.131346 3.441013 8 H 3.957188 3.465889 2.134695 1.089538 2.183724 9 H 3.465893 3.957184 3.394611 2.183723 1.089538 10 H 2.186199 3.494366 3.922263 3.441013 2.131345 11 S 2.846813 2.846599 3.972044 4.778757 4.778936 12 O 3.890593 3.890390 5.148109 6.070059 6.070230 13 O 3.277444 3.277157 3.968797 4.529552 4.529837 14 C 2.483535 1.351772 2.445021 3.678426 4.218259 15 H 3.475912 2.137263 2.693755 4.034541 4.863844 16 H 2.817519 2.166326 3.456496 4.614197 4.947532 17 C 1.351766 2.483531 3.777530 4.218247 3.678421 18 H 2.166329 2.817519 4.259927 4.947550 4.614214 19 H 2.137255 3.475907 4.648634 4.863818 4.034526 6 7 8 9 10 6 C 0.000000 7 H 3.922263 0.000000 8 H 3.394611 2.493283 0.000000 9 H 2.134695 4.306584 2.459919 0.000000 10 H 1.090399 5.012442 4.306584 2.493284 0.000000 11 S 3.972436 4.461935 5.741132 5.741397 4.462569 12 O 5.148480 5.530954 7.050355 7.050615 5.531580 13 O 3.969390 4.459678 5.358369 5.358799 4.460638 14 C 3.777545 2.643274 4.576932 5.305720 4.654323 15 H 4.648661 2.434647 4.755467 5.923042 5.597564 16 H 4.259919 3.706321 5.567755 6.031991 4.970876 17 C 2.445021 4.654305 5.305706 4.576929 2.643281 18 H 3.456507 4.970883 6.032013 5.567775 3.706328 19 H 2.693752 5.597532 5.923011 4.755457 2.434662 11 12 13 14 15 11 S 0.000000 12 O 1.415678 0.000000 13 O 1.412289 2.612742 0.000000 14 C 2.568433 3.225404 3.367203 0.000000 15 H 3.199771 3.748895 3.826338 1.083076 0.000000 16 H 2.517029 2.707207 3.675986 1.083793 1.794472 17 C 2.568792 3.225807 3.367622 2.927859 4.001566 18 H 2.517048 2.707308 3.676036 2.753888 3.783537 19 H 3.200351 3.749570 3.827071 4.001578 5.068387 16 17 18 19 16 H 0.000000 17 C 2.753930 0.000000 18 H 2.189113 1.083788 0.000000 19 H 3.783598 1.083076 1.794462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007539 0.6858539 0.6445834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5388594585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.143000079578E-02 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-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= 40 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190227 0.000237965 -0.000631043 2 6 -0.000190579 -0.000238245 -0.000631924 3 6 -0.000259363 -0.000010534 0.000121483 4 6 -0.000067512 -0.000043147 0.000374586 5 6 -0.000067271 0.000043077 0.000374637 6 6 -0.000258808 0.000010157 0.000121608 7 1 -0.000017272 -0.000000739 0.000040808 8 1 0.000009948 0.000004271 0.000067625 9 1 0.000009981 -0.000004263 0.000067613 10 1 -0.000017198 0.000000693 0.000040815 11 16 0.008190741 0.000000810 0.009385870 12 8 0.000931116 -0.000000114 -0.000348208 13 8 0.000251575 -0.000002135 0.002762774 14 6 -0.003510179 -0.001827472 -0.005017117 15 1 -0.000567892 -0.000159638 -0.000853594 16 1 -0.000085865 -0.000076650 -0.000005376 17 6 -0.003507777 0.001829303 -0.005012217 18 1 -0.000085818 0.000076626 -0.000005232 19 1 -0.000567602 0.000160036 -0.000853107 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385870 RMS 0.002090521 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 = 0.006531032 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70982 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695141 0.742278 -0.678245 2 6 0 -0.694922 -0.741592 -0.678808 3 6 0 -1.852165 -1.416043 -0.073395 4 6 0 -2.895882 -0.728573 0.431659 5 6 0 -2.896155 0.727753 0.432107 6 6 0 -1.852673 1.415924 -0.072478 7 1 0 -1.832732 -2.506287 -0.068696 8 1 0 -3.762812 -1.230568 0.860003 9 1 0 -3.763290 1.229160 0.860724 10 1 0 -1.833646 2.506172 -0.067106 11 16 0 1.835834 -0.000106 0.426951 12 8 0 3.098274 0.000198 -0.211035 13 8 0 1.375193 -0.000908 1.760720 14 6 0 0.354807 -1.467984 -1.119732 15 1 0 0.417003 -2.540564 -0.983729 16 1 0 1.153329 -1.094767 -1.749770 17 6 0 0.354426 1.469316 -1.118473 18 1 0 1.153200 1.096813 -1.748607 19 1 0 0.416279 2.541811 -0.981649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483870 0.000000 3 C 2.522479 1.469906 0.000000 4 C 2.870287 2.465266 1.347976 0.000000 5 C 2.465269 2.870284 2.437480 1.456325 0.000000 6 C 1.469909 2.522479 2.831968 2.437479 1.347976 7 H 3.495546 2.186550 1.090427 2.130942 3.441030 8 H 3.958401 3.466842 2.134527 1.089516 2.183852 9 H 3.466845 3.958397 3.394418 2.183852 1.089516 10 H 2.186550 3.495545 3.922264 3.441029 2.130942 11 S 2.859795 2.859585 3.982030 4.787465 4.787643 12 O 3.893451 3.893250 5.150877 6.072402 6.072573 13 O 3.284381 3.284096 3.972711 4.531886 4.532171 14 C 2.486476 1.350552 2.442999 3.677027 4.218793 15 H 3.479546 2.136739 2.691167 4.032598 4.864514 16 H 2.817755 2.165115 3.456364 4.613983 4.947775 17 C 1.350547 2.486473 3.779753 4.218783 3.677022 18 H 2.165118 2.817757 4.260634 4.947793 4.613999 19 H 2.136733 3.479542 4.651384 4.864490 4.032584 6 7 8 9 10 6 C 0.000000 7 H 3.922264 0.000000 8 H 3.394418 2.493021 0.000000 9 H 2.134527 4.306326 2.459728 0.000000 10 H 1.090427 5.012459 4.306325 2.493021 0.000000 11 S 3.982418 4.470457 5.748601 5.748865 4.471085 12 O 5.151248 5.533312 7.052405 7.052664 5.533936 13 O 3.973305 4.462563 5.359334 5.359764 4.463524 14 C 3.779767 2.639711 4.574987 5.306177 4.657388 15 H 4.651409 2.428943 4.752504 5.923485 5.601353 16 H 4.260625 3.706071 5.567567 6.032285 4.971935 17 C 2.442999 4.657372 5.306166 4.574985 2.639716 18 H 3.456373 4.971943 6.032307 5.567585 3.706074 19 H 2.691163 5.601324 5.923456 4.752493 2.428955 11 12 13 14 15 11 S 0.000000 12 O 1.414490 0.000000 13 O 1.411074 2.618554 0.000000 14 C 2.596216 3.241589 3.389765 0.000000 15 H 3.233733 3.773823 3.860050 1.082955 0.000000 16 H 2.530259 2.710990 3.683652 1.083456 1.794248 17 C 2.596556 3.241982 3.390173 2.937300 4.012631 18 H 2.530271 2.711089 3.683700 2.758822 3.789134 19 H 3.234290 3.774485 3.860767 4.012643 5.082375 16 17 18 19 16 H 0.000000 17 C 2.758859 0.000000 18 H 2.191580 1.083451 0.000000 19 H 3.789188 1.082955 1.794240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8867882 0.6833167 0.6432343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2251087918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.233459475157E-02 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 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 -0.000283651 0.000189157 -0.000688967 2 6 -0.000283952 -0.000189250 -0.000689727 3 6 -0.000257199 0.000007871 0.000089497 4 6 -0.000065307 -0.000029993 0.000402175 5 6 -0.000065132 0.000029856 0.000402212 6 6 -0.000256778 -0.000008169 0.000089609 7 1 -0.000015426 0.000001025 0.000036737 8 1 0.000012673 0.000003028 0.000072473 9 1 0.000012693 -0.000003034 0.000072461 10 1 -0.000015373 -0.000001065 0.000036743 11 16 0.007688193 0.000000436 0.008933176 12 8 0.000883374 -0.000000226 -0.000185426 13 8 0.000458123 -0.000002130 0.002746690 14 6 -0.003280990 -0.001467799 -0.004803006 15 1 -0.000523405 -0.000118152 -0.000805769 16 1 -0.000102929 -0.000057382 -0.000052357 17 6 -0.003278895 0.001469863 -0.004798930 18 1 -0.000102883 0.000057403 -0.000052240 19 1 -0.000523134 0.000118560 -0.000805350 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933176 RMS 0.001977923 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 = 0.006029609 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 = 1.95408 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696129 0.742813 -0.680483 2 6 0 -0.695911 -0.742126 -0.681049 3 6 0 -1.853035 -1.415994 -0.073122 4 6 0 -2.896031 -0.728715 0.432926 5 6 0 -2.896303 0.727894 0.433373 6 6 0 -1.853541 1.415874 -0.072205 7 1 0 -1.833278 -2.506248 -0.067429 8 1 0 -3.762314 -1.230501 0.862764 9 1 0 -3.762791 1.229092 0.863485 10 1 0 -1.834191 2.506131 -0.065840 11 16 0 1.844419 -0.000105 0.437029 12 8 0 3.100313 0.000198 -0.211295 13 8 0 1.376499 -0.000913 1.767068 14 6 0 0.344901 -1.471922 -1.134242 15 1 0 0.398969 -2.546463 -1.011931 16 1 0 1.150488 -1.095497 -1.752744 17 6 0 0.344527 1.473260 -1.132972 18 1 0 1.150360 1.097546 -1.751578 19 1 0 0.398254 2.547723 -1.009836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484940 0.000000 3 C 2.523444 1.470581 0.000000 4 C 2.871348 2.466100 1.347694 0.000000 5 C 2.466103 2.871346 2.437459 1.456609 0.000000 6 C 1.470583 2.523443 2.831868 2.437458 1.347694 7 H 3.496476 2.186838 1.090448 2.130593 3.441004 8 H 3.959428 3.467664 2.134394 1.089493 2.183956 9 H 3.467668 3.959424 3.394242 2.183955 1.089493 10 H 2.186838 3.496476 3.922178 3.441003 2.130592 11 S 2.873176 2.872971 3.992011 4.796119 4.796295 12 O 3.896741 3.896541 5.153673 6.074741 6.074912 13 O 3.292327 3.292044 3.977265 4.534771 4.535057 14 C 2.488914 1.349546 2.441317 3.675869 4.219244 15 H 3.482590 2.136323 2.689023 4.030986 4.865094 16 H 2.817645 2.163929 3.456154 4.613675 4.947766 17 C 1.349542 2.488911 3.781580 4.219235 3.675865 18 H 2.163932 2.817648 4.260924 4.947783 4.613690 19 H 2.136317 3.482587 4.653686 4.865072 4.030973 6 7 8 9 10 6 C 0.000000 7 H 3.922177 0.000000 8 H 3.394242 2.492784 0.000000 9 H 2.134394 4.306087 2.459593 0.000000 10 H 1.090448 5.012380 4.306087 2.492784 0.000000 11 S 3.992396 4.478915 5.755916 5.756178 4.479539 12 O 5.154043 5.535638 7.054351 7.054611 5.536262 13 O 3.977859 4.465955 5.360694 5.361126 4.466917 14 C 3.781592 2.636738 4.573350 5.306555 4.659918 15 H 4.653708 2.424176 4.750001 5.923871 5.604534 16 H 4.260914 3.705855 5.567291 6.032303 4.972492 17 C 2.441316 4.659903 5.306545 4.573348 2.636741 18 H 3.456161 4.972503 6.032325 5.567307 3.705855 19 H 2.689018 5.604507 5.923845 4.749991 2.424184 11 12 13 14 15 11 S 0.000000 12 O 1.413363 0.000000 13 O 1.409948 2.624016 0.000000 14 C 2.623679 3.257494 3.412574 0.000000 15 H 3.266917 3.797862 3.893357 1.082830 0.000000 16 H 2.544903 2.716327 3.693004 1.083148 1.794125 17 C 2.624001 3.257877 3.412972 2.945182 4.021913 18 H 2.544907 2.716425 3.693050 2.762613 3.793476 19 H 3.267452 3.798510 3.894060 4.021924 5.094187 16 17 18 19 16 H 0.000000 17 C 2.762644 0.000000 18 H 2.193043 1.083144 0.000000 19 H 3.793524 1.082830 1.794118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8730797 0.6806913 0.6419140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9125687330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.318251827372E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-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= 40 RMS=5.41D-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 -0.000375123 0.000148204 -0.000750771 2 6 -0.000375383 -0.000148127 -0.000751417 3 6 -0.000255344 0.000016941 0.000057315 4 6 -0.000056857 -0.000020384 0.000426356 5 6 -0.000056747 0.000020187 0.000426384 6 6 -0.000255046 -0.000017160 0.000057435 7 1 -0.000013959 0.000001988 0.000032100 8 1 0.000015509 0.000002145 0.000076824 9 1 0.000015520 -0.000002165 0.000076813 10 1 -0.000013925 -0.000002018 0.000032107 11 16 0.007086335 0.000000190 0.008364128 12 8 0.000831089 -0.000000345 -0.000019730 13 8 0.000663204 -0.000002115 0.002696493 14 6 -0.003020723 -0.001117827 -0.004529005 15 1 -0.000469263 -0.000079706 -0.000743673 16 1 -0.000115704 -0.000035409 -0.000091201 17 6 -0.003018912 0.001120025 -0.004525716 18 1 -0.000115657 0.000035461 -0.000091118 19 1 -0.000469014 0.000080115 -0.000743323 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364128 RMS 0.001844359 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 = 0.005659656 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19834 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697525 0.743238 -0.683097 2 6 0 -0.697307 -0.742551 -0.683665 3 6 0 -1.853956 -1.415927 -0.072943 4 6 0 -2.896162 -0.728828 0.434374 5 6 0 -2.896434 0.728007 0.434822 6 6 0 -1.854462 1.415806 -0.072026 7 1 0 -1.833824 -2.506183 -0.066253 8 1 0 -3.761660 -1.230454 0.865917 9 1 0 -3.762137 1.229044 0.866637 10 1 0 -1.834736 2.506065 -0.064663 11 16 0 1.852894 -0.000105 0.447151 12 8 0 3.102383 0.000197 -0.211164 13 8 0 1.378414 -0.000918 1.773763 14 6 0 0.335154 -1.475059 -1.148941 15 1 0 0.381715 -2.551241 -1.039839 16 1 0 1.146728 -1.095572 -1.757176 17 6 0 0.334785 1.476405 -1.147661 18 1 0 1.146601 1.097624 -1.756007 19 1 0 0.381008 2.552516 -1.037730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485789 0.000000 3 C 2.524206 1.471140 0.000000 4 C 2.872234 2.466812 1.347467 0.000000 5 C 2.466815 2.872231 2.437425 1.456835 0.000000 6 C 1.471142 2.524206 2.831733 2.437424 1.347467 7 H 3.497201 2.187068 1.090462 2.130300 3.440959 8 H 3.960281 3.468359 2.134290 1.089470 2.184039 9 H 3.468361 3.960278 3.394088 2.184039 1.089470 10 H 2.187068 3.497201 3.922048 3.440958 2.130300 11 S 2.886981 2.886780 4.001974 4.804658 4.804833 12 O 3.900530 3.900330 5.156531 6.077067 6.077237 13 O 3.301432 3.301150 3.982562 4.538262 4.538549 14 C 2.490839 1.348713 2.439974 3.674935 4.219593 15 H 3.485056 2.136003 2.687387 4.029760 4.865630 16 H 2.817115 2.162756 3.455919 4.613280 4.947469 17 C 1.348709 2.490837 3.783013 4.219586 3.674932 18 H 2.162759 2.817119 4.260750 4.947487 4.613294 19 H 2.135997 3.485053 4.655580 4.865609 4.029748 6 7 8 9 10 6 C 0.000000 7 H 3.922048 0.000000 8 H 3.394088 2.492584 0.000000 9 H 2.134290 4.305879 2.459497 0.000000 10 H 1.090462 5.012248 4.305878 2.492584 0.000000 11 S 4.002354 4.487305 5.763015 5.763276 4.487924 12 O 5.156900 5.537967 7.056181 7.056441 5.538590 13 O 3.983156 4.469954 5.362491 5.362924 4.470918 14 C 3.783023 2.634368 4.572020 5.306837 4.661913 15 H 4.655600 2.420437 4.748046 5.924248 5.607135 16 H 4.260738 3.705771 5.566964 6.032014 4.972476 17 C 2.439972 4.661900 5.306829 4.572019 2.634370 18 H 3.455924 4.972488 6.032036 5.566978 3.705769 19 H 2.687382 5.607111 5.924224 4.748036 2.420442 11 12 13 14 15 11 S 0.000000 12 O 1.412304 0.000000 13 O 1.408912 2.629070 0.000000 14 C 2.650761 3.273127 3.435649 0.000000 15 H 3.299061 3.820808 3.926056 1.082699 0.000000 16 H 2.560815 2.723131 3.703981 1.082873 1.794099 17 C 2.651068 3.273502 3.436039 2.951465 4.029362 18 H 2.560813 2.723227 3.704026 2.765082 3.796336 19 H 3.299575 3.821443 3.926746 4.029372 5.103758 16 17 18 19 16 H 0.000000 17 C 2.765109 0.000000 18 H 2.193197 1.082869 0.000000 19 H 3.796377 1.082699 1.794092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596176 0.6779785 0.6406216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6011987022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.396777245476E-02 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 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 -0.000460175 0.000115028 -0.000812600 2 6 -0.000460394 -0.000114788 -0.000813143 3 6 -0.000254724 0.000018475 0.000023915 4 6 -0.000042705 -0.000013888 0.000447652 5 6 -0.000042647 0.000013640 0.000447677 6 6 -0.000254533 -0.000018620 0.000024051 7 1 -0.000013010 0.000002295 0.000026913 8 1 0.000018542 0.000001601 0.000080851 9 1 0.000018543 -0.000001632 0.000080840 10 1 -0.000012991 -0.000002319 0.000026924 11 16 0.006431101 0.000000044 0.007726396 12 8 0.000778778 -0.000000464 0.000140174 13 8 0.000857968 -0.000002091 0.002622462 14 6 -0.002747817 -0.000797920 -0.004217428 15 1 -0.000410901 -0.000046775 -0.000673645 16 1 -0.000124071 -0.000013162 -0.000121436 17 6 -0.002746260 0.000800167 -0.004214855 18 1 -0.000124025 0.000013240 -0.000121385 19 1 -0.000410678 0.000047169 -0.000673365 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726396 RMS 0.001700620 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 = 0.005330776 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44259 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699360 0.743572 -0.686155 2 6 0 -0.699143 -0.742883 -0.686725 3 6 0 -1.854949 -1.415862 -0.072882 4 6 0 -2.896251 -0.728920 0.436028 5 6 0 -2.896523 0.728098 0.436476 6 6 0 -1.855454 1.415740 -0.071964 7 1 0 -1.834396 -2.506111 -0.065205 8 1 0 -3.760816 -1.230418 0.869526 9 1 0 -3.761294 1.229006 0.870246 10 1 0 -1.835307 2.505992 -0.063615 11 16 0 1.861214 -0.000105 0.457281 12 8 0 3.104496 0.000195 -0.210600 13 8 0 1.381014 -0.000924 1.780827 14 6 0 0.325577 -1.477402 -1.163786 15 1 0 0.365421 -2.554912 -1.067221 16 1 0 1.142112 -1.094890 -1.762991 17 6 0 0.325214 1.478755 -1.162497 18 1 0 1.141986 1.096947 -1.761821 19 1 0 0.364722 2.556202 -1.065100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486455 0.000000 3 C 2.524805 1.471595 0.000000 4 C 2.872952 2.467398 1.347288 0.000000 5 C 2.467400 2.872950 2.437393 1.457019 0.000000 6 C 1.471596 2.524805 2.831602 2.437392 1.347288 7 H 3.497759 2.187249 1.090470 2.130065 3.440916 8 H 3.960971 3.468926 2.134210 1.089447 2.184107 9 H 3.468929 3.960968 3.393960 2.184106 1.089447 10 H 2.187248 3.497759 3.921913 3.440916 2.130064 11 S 2.901214 2.901017 4.011896 4.813013 4.813187 12 O 3.904880 3.904681 5.159485 6.079367 6.079538 13 O 3.311832 3.311551 3.988702 4.542407 4.542695 14 C 2.492258 1.348020 2.438966 3.674208 4.219834 15 H 3.486971 2.135772 2.686297 4.028958 4.866163 16 H 2.816121 2.161592 3.455701 4.612808 4.946869 17 C 1.348017 2.492257 3.784069 4.219828 3.674206 18 H 2.161594 2.816126 4.260088 4.946887 4.612821 19 H 2.135767 3.486968 4.657116 4.866145 4.028947 6 7 8 9 10 6 C 0.000000 7 H 3.921913 0.000000 8 H 3.393959 2.492431 0.000000 9 H 2.134210 4.305706 2.459424 0.000000 10 H 1.090470 5.012103 4.305705 2.492431 0.000000 11 S 4.012274 4.495619 5.769822 5.770082 4.496234 12 O 5.159854 5.540340 7.057875 7.058136 5.540964 13 O 3.989298 4.474669 5.364751 5.365186 4.475635 14 C 3.784077 2.632604 4.570992 5.307018 4.663391 15 H 4.657134 2.417770 4.746695 5.924659 5.609204 16 H 4.260075 3.705890 5.566617 6.031403 4.971846 17 C 2.438964 4.663381 5.307012 4.570991 2.632605 18 H 3.455705 4.971859 6.031425 5.566630 3.705886 19 H 2.686291 5.609182 5.924639 4.746685 2.417772 11 12 13 14 15 11 S 0.000000 12 O 1.411317 0.000000 13 O 1.407965 2.633661 0.000000 14 C 2.677395 3.288502 3.459000 0.000000 15 H 3.329946 3.842513 3.957987 1.082562 0.000000 16 H 2.577843 2.731315 3.716516 1.082632 1.794159 17 C 2.677687 3.288869 3.459382 2.956157 4.034992 18 H 2.577834 2.731410 3.716559 2.766124 3.797577 19 H 3.330442 3.843137 3.958667 4.035001 5.111115 16 17 18 19 16 H 0.000000 17 C 2.766146 0.000000 18 H 2.191837 1.082628 0.000000 19 H 3.797613 1.082562 1.794153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8463887 0.6751821 0.6393556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2908809480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.468866527012E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.92D-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 -0.000534658 0.000088853 -0.000869891 2 6 -0.000534836 -0.000088469 -0.000870337 3 6 -0.000255645 0.000014947 -0.000011681 4 6 -0.000023764 -0.000009853 0.000466338 5 6 -0.000023756 0.000009566 0.000466366 6 6 -0.000255542 -0.000015023 -0.000011519 7 1 -0.000012687 0.000002138 0.000021084 8 1 0.000021792 0.000001337 0.000084579 9 1 0.000021787 -0.000001378 0.000084570 10 1 -0.000012681 -0.000002153 0.000021100 11 16 0.005758100 -0.000000019 0.007057393 12 8 0.000729205 -0.000000579 0.000287525 13 8 0.001035365 -0.000002066 0.002532179 14 6 -0.002476044 -0.000521825 -0.003885977 15 1 -0.000352792 -0.000020575 -0.000600834 16 1 -0.000128282 0.000007159 -0.000143132 17 6 -0.002474730 0.000524059 -0.003884038 18 1 -0.000128237 -0.000007066 -0.000143109 19 1 -0.000352596 0.000020948 -0.000600616 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057393 RMS 0.001554737 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 = 0.004994358 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 = 2.68684 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701658 0.743830 -0.689713 2 6 0 -0.701441 -0.743139 -0.690285 3 6 0 -1.856033 -1.415813 -0.072968 4 6 0 -2.896272 -0.728998 0.437914 5 6 0 -2.896544 0.728175 0.438363 6 6 0 -1.856538 1.415691 -0.072049 7 1 0 -1.835027 -2.506047 -0.064348 8 1 0 -3.759744 -1.230387 0.873658 9 1 0 -3.760221 1.228973 0.874377 10 1 0 -1.835938 2.505928 -0.062757 11 16 0 1.869325 -0.000105 0.467376 12 8 0 3.106667 0.000193 -0.209563 13 8 0 1.384365 -0.000930 1.788276 14 6 0 0.316185 -1.478982 -1.178719 15 1 0 0.350212 -2.557533 -1.093870 16 1 0 1.136716 -1.093417 -1.770086 17 6 0 0.315827 1.480344 -1.177424 18 1 0 1.136592 1.095479 -1.768916 19 1 0 0.349521 2.558840 -1.091739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486969 0.000000 3 C 2.525275 1.471955 0.000000 4 C 2.873517 2.467856 1.347150 0.000000 5 C 2.467859 2.873514 2.437377 1.457172 0.000000 6 C 1.471956 2.525275 2.831505 2.437376 1.347150 7 H 3.498187 2.187386 1.090471 2.129886 3.440891 8 H 3.961509 3.469372 2.134150 1.089425 2.184161 9 H 3.469374 3.961506 3.393860 2.184161 1.089425 10 H 2.187385 3.498187 3.921806 3.440890 2.129886 11 S 2.915862 2.915668 4.021753 4.821107 4.821280 12 O 3.909843 3.909645 5.162569 6.081630 6.081801 13 O 3.323641 3.323360 3.995786 4.547242 4.547531 14 C 2.493195 1.347441 2.438280 3.673671 4.219967 15 H 3.488376 2.135622 2.685756 4.028593 4.866727 16 H 2.814658 2.160437 3.455531 4.612273 4.945971 17 C 1.347438 2.493194 3.784775 4.219963 3.673670 18 H 2.160439 2.814663 4.258947 4.945989 4.612285 19 H 2.135617 3.488374 4.658350 4.866712 4.028583 6 7 8 9 10 6 C 0.000000 7 H 3.921805 0.000000 8 H 3.393860 2.492328 0.000000 9 H 2.134150 4.305573 2.459360 0.000000 10 H 1.090471 5.011975 4.305572 2.492328 0.000000 11 S 4.022129 4.503854 5.776251 5.776511 4.504466 12 O 5.162939 5.542803 7.059411 7.059672 5.543428 13 O 3.996383 4.480213 5.367490 5.367927 4.481183 14 C 3.784782 2.631425 4.570257 5.307100 4.664387 15 H 4.658366 2.416161 4.745969 5.925140 5.610800 16 H 4.258934 3.706255 5.566279 6.030479 4.970606 17 C 2.438278 4.664378 5.307096 4.570256 2.631424 18 H 3.455534 4.970620 6.030502 5.566291 3.706248 19 H 2.685749 5.610781 5.925122 4.745960 2.416161 11 12 13 14 15 11 S 0.000000 12 O 1.410411 0.000000 13 O 1.407112 2.637742 0.000000 14 C 2.703507 3.303636 3.482629 0.000000 15 H 3.359409 3.862901 3.989042 1.082418 0.000000 16 H 2.595821 2.740789 3.730523 1.082426 1.794295 17 C 2.703785 3.303996 3.483004 2.959326 4.038888 18 H 2.595806 2.740881 3.730565 2.765727 3.797180 19 H 3.359887 3.863516 3.989712 4.038896 5.116373 16 17 18 19 16 H 0.000000 17 C 2.765746 0.000000 18 H 2.188896 1.082423 0.000000 19 H 3.797210 1.082418 1.794289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8333771 0.6723088 0.6381139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9814322527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.534654990992E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.73D-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 -0.000595152 0.000068542 -0.000918314 2 6 -0.000595290 -0.000068034 -0.000918676 3 6 -0.000257942 0.000008934 -0.000049857 4 6 -0.000001246 -0.000007593 0.000482322 5 6 -0.000001272 0.000007277 0.000482360 6 6 -0.000257912 -0.000008945 -0.000049670 7 1 -0.000013046 0.000001709 0.000014547 8 1 0.000025227 0.000001275 0.000087903 9 1 0.000025217 -0.000001324 0.000087898 10 1 -0.000013050 -0.000001717 0.000014569 11 16 0.005094969 -0.000000016 0.006386529 12 8 0.000683639 -0.000000689 0.000417373 13 8 0.001190119 -0.000002040 0.002431095 14 6 -0.002215590 -0.000297341 -0.003548807 15 1 -0.000298339 -0.000001319 -0.000529252 16 1 -0.000128850 0.000023858 -0.000156757 17 6 -0.002214502 0.000299513 -0.003547411 18 1 -0.000128809 -0.000023754 -0.000156760 19 1 -0.000298172 0.000001664 -0.000529091 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386529 RMS 0.001412547 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 = 0.004631340 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93108 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704422 0.744027 -0.693811 2 6 0 -0.704206 -0.743334 -0.694384 3 6 0 -1.857227 -1.415792 -0.073242 4 6 0 -2.896198 -0.729064 0.440056 5 6 0 -2.896470 0.728240 0.440505 6 6 0 -1.857732 1.415670 -0.072322 7 1 0 -1.835759 -2.506005 -0.063763 8 1 0 -3.758399 -1.230355 0.878372 9 1 0 -3.758878 1.228939 0.879091 10 1 0 -1.836670 2.505885 -0.062170 11 16 0 1.877175 -0.000105 0.477387 12 8 0 3.108906 0.000191 -0.208025 13 8 0 1.388521 -0.000936 1.796117 14 6 0 0.306990 -1.479868 -1.193670 15 1 0 0.336144 -2.559208 -1.119608 16 1 0 1.130635 -1.091191 -1.778319 17 6 0 0.306635 1.481240 -1.192369 18 1 0 1.130512 1.093259 -1.777150 19 1 0 0.335460 2.560530 -1.117468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525645 1.472234 0.000000 4 C 2.873941 2.468195 1.347045 0.000000 5 C 2.468197 2.873938 2.437382 1.457304 0.000000 6 C 1.472235 2.525644 2.831462 2.437382 1.347045 7 H 3.498512 2.187488 1.090465 2.129761 3.440891 8 H 3.961909 3.469704 2.134107 1.089405 2.184203 9 H 3.469706 3.961906 3.393790 2.184203 1.089405 10 H 2.187487 3.498512 3.921746 3.440890 2.129761 11 S 2.930884 2.930694 4.031516 4.828858 4.829031 12 O 3.915450 3.915252 5.165815 6.083839 6.084011 13 O 3.336933 3.336653 4.003897 4.552789 4.553079 14 C 2.493696 1.346955 2.437888 3.673307 4.220003 15 H 3.489332 2.135543 2.685732 4.028649 4.867346 16 H 2.812759 2.159297 3.455427 4.611693 4.944803 17 C 1.346952 2.493695 3.785174 4.220000 3.673306 18 H 2.159298 2.812765 4.257373 4.944822 4.611705 19 H 2.135539 3.489330 4.659337 4.867333 4.028640 6 7 8 9 10 6 C 0.000000 7 H 3.921746 0.000000 8 H 3.393789 2.492277 0.000000 9 H 2.134107 4.305480 2.459294 0.000000 10 H 1.090465 5.011890 4.305479 2.492277 0.000000 11 S 4.031889 4.512012 5.782215 5.782474 4.512622 12 O 5.166186 5.545407 7.060764 7.061026 5.546034 13 O 4.004497 4.486702 5.370709 5.371149 4.487676 14 C 3.785179 2.630783 4.569793 5.307094 4.664954 15 H 4.659351 2.415533 4.745846 5.925711 5.611992 16 H 4.257359 3.706871 5.565971 6.029275 4.968804 17 C 2.437886 4.664946 5.307092 4.569792 2.630781 18 H 3.455429 4.968819 6.029298 5.565982 3.706864 19 H 2.685726 5.611975 5.925696 4.745839 2.415531 11 12 13 14 15 11 S 0.000000 12 O 1.409592 0.000000 13 O 1.406355 2.641271 0.000000 14 C 2.729031 3.318554 3.506533 0.000000 15 H 3.387356 3.881973 4.019167 1.082271 0.000000 16 H 2.614574 2.751453 3.745898 1.082255 1.794489 17 C 2.729297 3.318909 3.506903 2.961108 4.041210 18 H 2.614553 2.751544 3.745940 2.763986 3.795247 19 H 3.387817 3.882580 4.019829 4.041217 5.119739 16 17 18 19 16 H 0.000000 17 C 2.764002 0.000000 18 H 2.184450 1.082252 0.000000 19 H 3.795273 1.082271 1.794484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205633 0.6693687 0.6368935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6726177122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.594477763337E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-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= 38 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 -0.000639435 0.000052973 -0.000954485 2 6 -0.000639531 -0.000052363 -0.000954770 3 6 -0.000261179 0.000002646 -0.000090051 4 6 0.000023474 -0.000006537 0.000495120 5 6 0.000023423 0.000006204 0.000495174 6 6 -0.000261204 -0.000002595 -0.000089843 7 1 -0.000014067 0.000001180 0.000007352 8 1 0.000028754 0.000001341 0.000090623 9 1 0.000028740 -0.000001396 0.000090621 10 1 -0.000014079 -0.000001182 0.000007379 11 16 0.004462650 0.000000032 0.005736579 12 8 0.000642271 -0.000000788 0.000526407 13 8 0.001318718 -0.000002013 0.002323090 14 6 -0.001973604 -0.000126711 -0.003217120 15 1 -0.000249807 0.000011550 -0.000461751 16 1 -0.000126380 0.000035912 -0.000163245 17 6 -0.001972728 0.000128785 -0.003216172 18 1 -0.000126346 -0.000035799 -0.000163268 19 1 -0.000249670 -0.000011238 -0.000461640 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736579 RMS 0.001278087 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 = 0.004244673 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17532 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707642 0.744175 -0.698468 2 6 0 -0.707426 -0.743479 -0.699041 3 6 0 -1.858547 -1.415801 -0.073746 4 6 0 -2.896003 -0.729123 0.442472 5 6 0 -2.896276 0.728297 0.442921 6 6 0 -1.859052 1.415680 -0.072826 7 1 0 -1.836641 -2.505989 -0.063545 8 1 0 -3.756743 -1.230320 0.883715 9 1 0 -3.757222 1.228900 0.884434 10 1 0 -1.837554 2.505869 -0.061951 11 16 0 1.884715 -0.000105 0.487266 12 8 0 3.111223 0.000188 -0.205973 13 8 0 1.393517 -0.000944 1.804349 14 6 0 0.297997 -1.480159 -1.208563 15 1 0 0.323197 -2.560076 -1.144299 16 1 0 1.123979 -1.088322 -1.787519 17 6 0 0.297646 1.481540 -1.207259 18 1 0 1.123857 1.090397 -1.786352 19 1 0 0.322519 2.561415 -1.142153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487654 0.000000 3 C 2.525937 1.472444 0.000000 4 C 2.874244 2.468427 1.346968 0.000000 5 C 2.468428 2.874242 2.437413 1.457421 0.000000 6 C 1.472444 2.525936 2.831481 2.437413 1.346968 7 H 3.498761 2.187561 1.090455 2.129683 3.440921 8 H 3.962191 3.469938 2.134077 1.089388 2.184236 9 H 3.469939 3.962188 3.393748 2.184236 1.089388 10 H 2.187560 3.498761 3.921744 3.440920 2.129683 11 S 2.946223 2.946035 4.041156 4.836190 4.836363 12 O 3.921708 3.921509 5.169248 6.085979 6.086152 13 O 3.351740 3.351460 4.013102 4.559050 4.559342 14 C 2.493825 1.346545 2.437751 3.673092 4.219959 15 H 3.489910 2.135524 2.686160 4.029079 4.868025 16 H 2.810500 2.158181 3.455390 4.611089 4.943421 17 C 1.346543 2.493825 3.785315 4.219957 3.673092 18 H 2.158183 2.810506 4.255442 4.943439 4.611100 19 H 2.135521 3.489908 4.660128 4.868014 4.029072 6 7 8 9 10 6 C 0.000000 7 H 3.921743 0.000000 8 H 3.393747 2.492273 0.000000 9 H 2.134077 4.305426 2.459221 0.000000 10 H 1.090455 5.011858 4.305425 2.492272 0.000000 11 S 4.041527 4.520103 5.787629 5.787888 4.520711 12 O 5.169621 5.548204 7.061907 7.062171 5.548835 13 O 4.013703 4.494241 5.374395 5.374837 4.495220 14 C 3.785319 2.630603 4.569569 5.307018 4.665159 15 H 4.660140 2.415751 4.746262 5.926375 5.612853 16 H 4.255428 3.707713 5.565708 6.027850 4.966535 17 C 2.437749 4.665153 5.307017 4.569569 2.630600 18 H 3.455392 4.966549 6.027873 5.565719 3.707705 19 H 2.686154 5.612838 5.926363 4.746255 2.415747 11 12 13 14 15 11 S 0.000000 12 O 1.408866 0.000000 13 O 1.405697 2.644222 0.000000 14 C 2.753918 3.333294 3.530705 0.000000 15 H 3.413765 3.899807 4.048367 1.082121 0.000000 16 H 2.633929 2.763201 3.762520 1.082115 1.794727 17 C 2.754174 3.333645 3.531072 2.961699 4.042188 18 H 2.633902 2.763290 3.762563 2.761095 3.791997 19 H 3.414212 3.900408 4.049024 4.042193 5.121492 16 17 18 19 16 H 0.000000 17 C 2.761108 0.000000 18 H 2.178719 1.082113 0.000000 19 H 3.792020 1.082121 1.794723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079246 0.6663745 0.6356902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3641599874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.648785062447E-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= 38 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-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 -0.000666805 0.000041131 -0.000976404 2 6 -0.000666864 -0.000040448 -0.000976620 3 6 -0.000264712 -0.000002370 -0.000130770 4 6 0.000048926 -0.000006265 0.000503914 5 6 0.000048856 0.000005925 0.000503987 6 6 -0.000264781 0.000002476 -0.000130546 7 1 -0.000015633 0.000000679 -0.000000265 8 1 0.000032235 0.000001476 0.000092505 9 1 0.000032219 -0.000001534 0.000092508 10 1 -0.000015650 -0.000000673 -0.000000235 11 16 0.003876197 0.000000119 0.005124449 12 8 0.000604519 -0.000000878 0.000612835 13 8 0.001419371 -0.000001989 0.002210886 14 6 -0.001754377 -0.000007177 -0.002899473 15 1 -0.000208358 0.000019052 -0.000400117 16 1 -0.000121610 0.000043036 -0.000163843 17 6 -0.001753700 0.000009134 -0.002898887 18 1 -0.000121582 -0.000042921 -0.000163881 19 1 -0.000208250 -0.000018771 -0.000400045 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124449 RMS 0.001153893 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 = 0.003854086 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41956 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711285 0.744286 -0.703678 2 6 0 -0.711070 -0.743585 -0.704253 3 6 0 -1.860007 -1.415839 -0.074524 4 6 0 -2.895663 -0.729177 0.445174 5 6 0 -2.895936 0.728349 0.445623 6 6 0 -1.860513 1.415719 -0.073602 7 1 0 -1.837724 -2.506000 -0.063793 8 1 0 -3.754742 -1.230282 0.889710 9 1 0 -3.755222 1.228858 0.890430 10 1 0 -1.838637 2.505881 -0.062196 11 16 0 1.891904 -0.000105 0.496972 12 8 0 3.113622 0.000184 -0.203408 13 8 0 1.399370 -0.000952 1.812961 14 6 0 0.289203 -1.479976 -1.223323 15 1 0 0.311288 -2.560301 -1.167851 16 1 0 1.116865 -1.084975 -1.797500 17 6 0 0.288855 1.481368 -1.222016 18 1 0 1.116745 1.087058 -1.796337 19 1 0 0.310615 2.561656 -1.165700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487871 0.000000 3 C 2.526170 1.472597 0.000000 4 C 2.874449 2.468570 1.346913 0.000000 5 C 2.468572 2.874447 2.437466 1.457525 0.000000 6 C 1.472597 2.526169 2.831558 2.437466 1.346913 7 H 3.498953 2.187612 1.090442 2.129644 3.440978 8 H 3.962377 3.470091 2.134057 1.089374 2.184260 9 H 3.470093 3.962374 3.393729 2.184260 1.089374 10 H 2.187611 3.498954 3.921798 3.440977 2.129644 11 S 2.961802 2.961617 4.050648 4.843039 4.843211 12 O 3.928597 3.928397 5.172883 6.088032 6.088206 13 O 3.368043 3.367763 4.023437 4.566012 4.566305 14 C 2.493662 1.346199 2.437818 3.673003 4.219856 15 H 3.490187 2.135555 2.686946 4.029814 4.868757 16 H 2.807984 2.157100 3.455414 4.610484 4.941894 17 C 1.346197 2.493661 3.785256 4.219856 3.673004 18 H 2.157102 2.807990 4.253256 4.941912 4.610495 19 H 2.135551 3.490185 4.660766 4.868749 4.029808 6 7 8 9 10 6 C 0.000000 7 H 3.921797 0.000000 8 H 3.393729 2.492305 0.000000 9 H 2.134057 4.305404 2.459140 0.000000 10 H 1.090441 5.011882 4.305403 2.492304 0.000000 11 S 4.051017 4.528145 5.792425 5.792684 4.528750 12 O 5.173258 5.551241 7.062816 7.063083 5.551876 13 O 4.024041 4.502915 5.378523 5.378969 4.503900 14 C 3.785259 2.630789 4.569545 5.306892 4.665081 15 H 4.660776 2.416639 4.747116 5.927120 5.613453 16 H 4.253242 3.708726 5.565498 6.026278 4.963922 17 C 2.437816 4.665075 5.306893 4.569546 2.630786 18 H 3.455415 4.963936 6.026300 5.565508 3.708718 19 H 2.686940 5.613439 5.927110 4.747110 2.416634 11 12 13 14 15 11 S 0.000000 12 O 1.408235 0.000000 13 O 1.405140 2.646584 0.000000 14 C 2.778144 3.347901 3.555138 0.000000 15 H 3.438690 3.916543 4.076694 1.081974 0.000000 16 H 2.653720 2.775921 3.780257 1.082003 1.794993 17 C 2.778389 3.348249 3.555503 2.961345 4.042095 18 H 2.653688 2.776010 3.780301 2.757324 3.787741 19 H 3.439123 3.917140 4.077348 4.042100 5.121958 16 17 18 19 16 H 0.000000 17 C 2.757336 0.000000 18 H 2.172033 1.082001 0.000000 19 H 3.787760 1.081973 1.794989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954373 0.6633403 0.6344997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0557758018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.698078137987E-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= 36 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 -0.000678136 0.000032152 -0.000983541 2 6 -0.000678158 -0.000031415 -0.000983699 3 6 -0.000267816 -0.000005335 -0.000169811 4 6 0.000073633 -0.000006489 0.000507747 5 6 0.000073552 0.000006152 0.000507838 6 6 -0.000267915 0.000005489 -0.000169579 7 1 -0.000017551 0.000000286 -0.000007903 8 1 0.000035506 0.000001636 0.000093333 9 1 0.000035490 -0.000001697 0.000093340 10 1 -0.000017571 -0.000000275 -0.000007870 11 16 0.003345416 0.000000228 0.004561676 12 8 0.000569392 -0.000000956 0.000676199 13 8 0.001491850 -0.000001967 0.002096456 14 6 -0.001559724 0.000067943 -0.002602030 15 1 -0.000174177 0.000022400 -0.000345225 16 1 -0.000115241 0.000045643 -0.000159986 17 6 -0.001559232 -0.000066116 -0.002601725 18 1 -0.000115223 -0.000045527 -0.000160034 19 1 -0.000174096 -0.000022152 -0.000345186 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561676 RMS 0.001041276 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 = 0.003483119 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66380 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715310 0.744368 -0.709419 2 6 0 -0.715094 -0.743663 -0.709994 3 6 0 -1.861614 -1.415900 -0.075606 4 6 0 -2.895161 -0.729225 0.448158 5 6 0 -2.895434 0.728395 0.448608 6 6 0 -1.862120 1.415781 -0.074683 7 1 0 -1.839050 -2.506037 -0.064587 8 1 0 -3.752374 -1.230240 0.896354 9 1 0 -3.752855 1.228812 0.897074 10 1 0 -1.839965 2.505918 -0.062988 11 16 0 1.898718 -0.000104 0.506473 12 8 0 3.116102 0.000180 -0.200351 13 8 0 1.406070 -0.000960 1.821932 14 6 0 0.280598 -1.479453 -1.237883 15 1 0 0.300285 -2.560053 -1.190217 16 1 0 1.109406 -1.081345 -1.808079 17 6 0 0.280253 1.480855 -1.236576 18 1 0 1.109287 1.083435 -1.806920 19 1 0 0.299617 2.561423 -1.188063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488031 0.000000 3 C 2.526359 1.472705 0.000000 4 C 2.874580 2.468647 1.346875 0.000000 5 C 2.468649 2.874578 2.437537 1.457620 0.000000 6 C 1.472705 2.526358 2.831681 2.437537 1.346874 7 H 3.499104 2.187645 1.090426 2.129634 3.441056 8 H 3.962492 3.470184 2.134045 1.089362 2.184279 9 H 3.470186 3.962489 3.393730 2.184279 1.089362 10 H 2.187643 3.499104 3.921899 3.441055 2.129633 11 S 2.977545 2.977362 4.059975 4.849360 4.849532 12 O 3.936074 3.935874 5.176727 6.089982 6.090157 13 O 3.385780 3.385498 4.034906 4.573644 4.573939 14 C 2.493288 1.345904 2.438032 3.673013 4.219719 15 H 3.490242 2.135622 2.687983 4.030767 4.869523 16 H 2.805328 2.156066 3.455482 4.609898 4.940298 17 C 1.345902 2.493288 3.785055 4.219720 3.673014 18 H 2.156068 2.805334 4.250927 4.940316 4.609908 19 H 2.135619 3.490241 4.661286 4.869517 4.030762 6 7 8 9 10 6 C 0.000000 7 H 3.921899 0.000000 8 H 3.393729 2.492363 0.000000 9 H 2.134045 4.305408 2.459053 0.000000 10 H 1.090426 5.011956 4.305407 2.492362 0.000000 11 S 4.060342 4.536156 5.796558 5.796817 4.536759 12 O 5.177105 5.554555 7.063473 7.063742 5.555195 13 O 4.035514 4.512778 5.383063 5.383513 4.513769 14 C 3.785057 2.631237 4.569676 5.306740 4.664799 15 H 4.661294 2.417998 4.748287 5.927919 5.613856 16 H 4.250914 3.709839 5.565342 6.024638 4.961108 17 C 2.438031 4.664795 5.306742 4.569677 2.631233 18 H 3.455483 4.961121 6.024660 5.565352 3.709830 19 H 2.687977 5.613844 5.927912 4.748282 2.417992 11 12 13 14 15 11 S 0.000000 12 O 1.407702 0.000000 13 O 1.404683 2.648365 0.000000 14 C 2.801708 3.362420 3.579818 0.000000 15 H 3.462236 3.932359 4.104236 1.081830 0.000000 16 H 2.673808 2.789500 3.798976 1.081913 1.795274 17 C 2.801944 3.362767 3.580183 2.960309 4.041223 18 H 2.673771 2.789590 3.799021 2.752985 3.782831 19 H 3.462658 3.932954 4.104889 4.041228 5.121476 16 17 18 19 16 H 0.000000 17 C 2.752995 0.000000 18 H 2.164780 1.081912 0.000000 19 H 3.782847 1.081830 1.795271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830796 0.6602804 0.6333171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7472325769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.742864893920E-02 A.U. after 12 cycles NFock= 11 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=1.48D-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= 36 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 -0.000675534 0.000025318 -0.000976637 2 6 -0.000675524 -0.000024552 -0.000976741 3 6 -0.000269780 -0.000006143 -0.000204728 4 6 0.000096228 -0.000007040 0.000505744 5 6 0.000096142 0.000006715 0.000505854 6 6 -0.000269901 0.000006336 -0.000204494 7 1 -0.000019573 0.000000048 -0.000015071 8 1 0.000038395 0.000001798 0.000092957 9 1 0.000038379 -0.000001859 0.000092968 10 1 -0.000019594 -0.000000032 -0.000015037 11 16 0.002875550 0.000000352 0.004055025 12 8 0.000535758 -0.000001021 0.000717173 13 8 0.001537252 -0.000001947 0.001981310 14 6 -0.001389448 0.000107766 -0.002328797 15 1 -0.000146723 0.000022805 -0.000297276 16 1 -0.000107925 0.000044633 -0.000153113 17 6 -0.001389122 -0.000106070 -0.002328708 18 1 -0.000107914 -0.000044520 -0.000153167 19 1 -0.000146666 -0.000022586 -0.000297262 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055025 RMS 0.000940598 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 = 0.003156823 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90806 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719662 0.744428 -0.715648 2 6 0 -0.719447 -0.743719 -0.716223 3 6 0 -1.863369 -1.415977 -0.077011 4 6 0 -2.894487 -0.729268 0.451410 5 6 0 -2.894761 0.728436 0.451860 6 6 0 -1.863876 1.415858 -0.076086 7 1 0 -1.840649 -2.506093 -0.065981 8 1 0 -3.749633 -1.230198 0.903609 9 1 0 -3.750116 1.228765 0.904330 10 1 0 -1.841566 2.505976 -0.064379 11 16 0 1.905147 -0.000103 0.515753 12 8 0 3.118655 0.000175 -0.196840 13 8 0 1.413589 -0.000970 1.831233 14 6 0 0.272166 -1.478715 -1.252192 15 1 0 0.290037 -2.559490 -1.211392 16 1 0 1.101704 -1.077623 -1.819091 17 6 0 0.271823 1.480128 -1.250885 18 1 0 1.101585 1.079722 -1.817937 19 1 0 0.289372 2.560875 -1.209238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526514 1.472780 0.000000 4 C 2.874660 2.468679 1.346848 0.000000 5 C 2.468681 2.874657 2.437618 1.457705 0.000000 6 C 1.472780 2.526513 2.831835 2.437618 1.346848 7 H 3.499224 2.187664 1.090409 2.129642 3.441147 8 H 3.962558 3.470238 2.134038 1.089353 2.184292 9 H 3.470239 3.962555 3.393744 2.184292 1.089353 10 H 2.187663 3.499224 3.922034 3.441147 2.129641 11 S 2.993376 2.993196 4.069126 4.855133 4.855304 12 O 3.944079 3.943877 5.180773 6.091814 6.091991 13 O 3.404846 3.404563 4.047480 4.581905 4.582202 14 C 2.492784 1.345652 2.438340 3.673095 4.219567 15 H 3.490148 2.135714 2.689164 4.031850 4.870298 16 H 2.802648 2.155087 3.455574 4.609346 4.938705 17 C 1.345651 2.492784 3.784765 4.219569 3.673096 18 H 2.155088 2.802654 4.248564 4.938722 4.609356 19 H 2.135711 3.490146 4.661715 4.870293 4.031846 6 7 8 9 10 6 C 0.000000 7 H 3.922033 0.000000 8 H 3.393744 2.492435 0.000000 9 H 2.134038 4.305431 2.458963 0.000000 10 H 1.090409 5.012070 4.305429 2.492435 0.000000 11 S 4.069491 4.544160 5.800009 5.800268 4.544760 12 O 5.181154 5.558165 7.063865 7.064137 5.558811 13 O 4.048091 4.523840 5.387982 5.388435 4.524837 14 C 3.784767 2.631842 4.569914 5.306580 4.664389 15 H 4.661722 2.419637 4.749651 5.928743 5.614117 16 H 4.248551 3.710979 5.565236 6.023007 4.958229 17 C 2.438338 4.664386 5.306583 4.569915 2.631838 18 H 3.455574 4.958242 6.023028 5.565245 3.710970 19 H 2.689159 5.614107 5.928737 4.749647 2.419630 11 12 13 14 15 11 S 0.000000 12 O 1.407263 0.000000 13 O 1.404322 2.649592 0.000000 14 C 2.824633 3.376889 3.604731 0.000000 15 H 3.484547 3.947440 4.131097 1.081692 0.000000 16 H 2.694080 2.803826 3.818550 1.081842 1.795558 17 C 2.824861 3.377236 3.605097 2.958843 4.039852 18 H 2.694039 2.803917 3.818597 2.748382 3.777615 19 H 3.484958 3.948035 4.131752 4.039855 5.120366 16 17 18 19 16 H 0.000000 17 C 2.748391 0.000000 18 H 2.157346 1.081840 0.000000 19 H 3.777629 1.081692 1.795555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708353 0.6572079 0.6321377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4384059931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.783631621812E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-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= 38 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 -0.000661790 0.000020090 -0.000957308 2 6 -0.000661754 -0.000019312 -0.000957370 3 6 -0.000270004 -0.000005159 -0.000233355 4 6 0.000115564 -0.000007809 0.000497362 5 6 0.000115476 0.000007500 0.000497489 6 6 -0.000270139 0.000005383 -0.000233129 7 1 -0.000021452 -0.000000023 -0.000021299 8 1 0.000040744 0.000001948 0.000091319 9 1 0.000040730 -0.000002008 0.000091335 10 1 -0.000021475 0.000000044 -0.000021263 11 16 0.002468030 0.000000482 0.003607183 12 8 0.000502595 -0.000001075 0.000737312 13 8 0.001557701 -0.000001929 0.001866715 14 6 -0.001241967 0.000122147 -0.002081910 15 1 -0.000125026 0.000021336 -0.000256018 16 1 -0.000100226 0.000041153 -0.000144498 17 6 -0.001241791 -0.000120581 -0.002081985 18 1 -0.000100224 -0.000041043 -0.000144556 19 1 -0.000124991 -0.000021143 -0.000256024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607183 RMS 0.000851517 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 = 0.002901321 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15231 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724290 0.744474 -0.722308 2 6 0 -0.724074 -0.743759 -0.722884 3 6 0 -1.865267 -1.416060 -0.078737 4 6 0 -2.893642 -0.729308 0.454899 5 6 0 -2.893916 0.728473 0.455351 6 6 0 -1.865774 1.415943 -0.077811 7 1 0 -1.842534 -2.506163 -0.067986 8 1 0 -3.746531 -1.230157 0.911411 9 1 0 -3.747014 1.228719 0.912135 10 1 0 -1.843453 2.506048 -0.066381 11 16 0 1.911201 -0.000102 0.524807 12 8 0 3.121267 0.000169 -0.192931 13 8 0 1.421874 -0.000980 1.840830 14 6 0 0.263888 -1.477871 -1.266215 15 1 0 0.280390 -2.558748 -1.231410 16 1 0 1.093839 -1.073976 -1.830400 17 6 0 0.263545 1.479294 -1.264908 18 1 0 1.093720 1.076084 -1.829252 19 1 0 0.279727 2.560148 -1.229256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526642 1.472832 0.000000 4 C 2.874707 2.468686 1.346830 0.000000 5 C 2.468687 2.874704 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832003 2.437702 1.346830 7 H 3.499321 2.187673 1.090393 2.129660 3.441244 8 H 3.962594 3.470267 2.134036 1.089345 2.184302 9 H 3.470268 3.962591 3.393767 2.184302 1.089345 10 H 2.187672 3.499321 3.922188 3.441243 2.129659 11 S 3.009236 3.009058 4.078101 4.860364 4.860535 12 O 3.952536 3.952332 5.185004 6.093517 6.093696 13 O 3.425113 3.424827 4.061094 4.590746 4.591046 14 C 2.492217 1.345436 2.438693 3.673224 4.219416 15 H 3.489963 2.135821 2.690396 4.032985 4.871058 16 H 2.800040 2.154169 3.455670 4.608839 4.937173 17 C 1.345434 2.492217 3.784431 4.219419 3.673226 18 H 2.154170 2.800045 4.246256 4.937190 4.608849 19 H 2.135818 3.489962 4.662073 4.871054 4.032982 6 7 8 9 10 6 C 0.000000 7 H 3.922187 0.000000 8 H 3.393767 2.492511 0.000000 9 H 2.134036 4.305465 2.458877 0.000000 10 H 1.090393 5.012211 4.305463 2.492511 0.000000 11 S 4.078464 4.552172 5.802795 5.803053 4.552770 12 O 5.185388 5.562071 7.063988 7.064262 5.562723 13 O 4.061710 4.536065 5.393247 5.393704 4.537070 14 C 3.784432 2.632518 4.570216 5.306427 4.663914 15 H 4.662079 2.421389 4.751097 5.929559 5.614281 16 H 4.246243 3.712082 5.565169 6.021442 4.955403 17 C 2.438692 4.663911 5.306431 4.570218 2.632514 18 H 3.455670 4.955415 6.021463 5.565178 3.712073 19 H 2.690392 5.614272 5.929555 4.751095 2.421383 11 12 13 14 15 11 S 0.000000 12 O 1.406914 0.000000 13 O 1.404050 2.650305 0.000000 14 C 2.846963 3.391336 3.629858 0.000000 15 H 3.505783 3.961954 4.157382 1.081563 0.000000 16 H 2.714459 2.818787 3.838861 1.081783 1.795838 17 C 2.847185 3.391684 3.630227 2.957165 4.038216 18 H 2.714414 2.818881 3.838913 2.743778 3.772390 19 H 3.506184 3.962552 4.158041 4.038219 5.118897 16 17 18 19 16 H 0.000000 17 C 2.743786 0.000000 18 H 2.150061 1.081782 0.000000 19 H 3.772402 1.081563 1.795836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7586955 0.6541342 0.6309573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1293122378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.820826272133E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-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 -0.000639842 0.000016074 -0.000927657 2 6 -0.000639781 -0.000015297 -0.000927678 3 6 -0.000268056 -0.000002970 -0.000254237 4 6 0.000130811 -0.000008708 0.000482544 5 6 0.000130722 0.000008421 0.000482677 6 6 -0.000268198 0.000003216 -0.000254017 7 1 -0.000022982 0.000000060 -0.000026234 8 1 0.000042429 0.000002081 0.000088465 9 1 0.000042416 -0.000002139 0.000088484 10 1 -0.000023004 -0.000000036 -0.000026199 11 16 0.002121285 0.000000612 0.003217532 12 8 0.000469134 -0.000001118 0.000738831 13 8 0.001556046 -0.000001912 0.001753834 14 6 -0.001114948 0.000120202 -0.001861937 15 1 -0.000107974 0.000018867 -0.000220941 16 1 -0.000092597 0.000036315 -0.000135156 17 6 -0.001114899 -0.000118759 -0.001862134 18 1 -0.000092603 -0.000036208 -0.000135216 19 1 -0.000107958 -0.000018698 -0.000220962 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217532 RMS 0.000773211 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 = 0.002745926 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 = 4.39658 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729140 0.744509 -0.729336 2 6 0 -0.728923 -0.743788 -0.729912 3 6 0 -1.867294 -1.416143 -0.080765 4 6 0 -2.892635 -0.729342 0.458585 5 6 0 -2.892910 0.728506 0.459038 6 6 0 -1.867803 1.416028 -0.079837 7 1 0 -1.844698 -2.506240 -0.070573 8 1 0 -3.743095 -1.230120 0.919671 9 1 0 -3.743580 1.228676 0.920396 10 1 0 -1.845619 2.506127 -0.068965 11 16 0 1.916903 -0.000100 0.533648 12 8 0 3.123917 0.000162 -0.188690 13 8 0 1.430862 -0.000991 1.850684 14 6 0 0.255741 -1.477003 -1.279937 15 1 0 0.271206 -2.557930 -1.250338 16 1 0 1.085869 -1.070525 -1.841908 17 6 0 0.255398 1.478437 -1.278632 18 1 0 1.085748 1.072642 -1.840766 19 1 0 0.270543 2.559345 -1.248185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472869 0.000000 4 C 2.874736 2.468680 1.346818 0.000000 5 C 2.468682 2.874733 2.437785 1.457849 0.000000 6 C 1.472868 2.526747 2.832172 2.437785 1.346818 7 H 3.499401 2.187674 1.090379 2.129682 3.441340 8 H 3.962614 3.470285 2.134035 1.089339 2.184310 9 H 3.470286 3.962611 3.393794 2.184310 1.089339 10 H 2.187673 3.499401 3.922348 3.441339 2.129681 11 S 3.025081 3.024906 4.086910 4.865089 4.865258 12 O 3.961363 3.961157 5.189389 6.095083 6.095264 13 O 3.446430 3.446142 4.075658 4.600115 4.600418 14 C 2.491639 1.345249 2.439056 3.673380 4.219277 15 H 3.489733 2.135934 2.691609 4.034110 4.871782 16 H 2.797574 2.153314 3.455756 4.608380 4.935741 17 C 1.345248 2.491639 3.784085 4.219280 3.673382 18 H 2.153315 2.797578 4.244068 4.935756 4.608388 19 H 2.135931 3.489732 4.662374 4.871779 4.034107 6 7 8 9 10 6 C 0.000000 7 H 3.922347 0.000000 8 H 3.393794 2.492584 0.000000 9 H 2.134035 4.305504 2.458795 0.000000 10 H 1.090378 5.012367 4.305503 2.492584 0.000000 11 S 4.087272 4.560205 5.804959 5.805216 4.560799 12 O 5.189778 5.566250 7.063845 7.064123 5.566909 13 O 4.076278 4.549373 5.398831 5.399293 4.550386 14 C 3.784086 2.633198 4.570548 5.306291 4.663420 15 H 4.662379 2.423132 4.752540 5.930344 5.614380 16 H 4.244057 3.713102 5.565131 6.019985 4.952715 17 C 2.439054 4.663417 5.306295 4.570550 2.633194 18 H 3.455756 4.952726 6.020004 5.565139 3.713094 19 H 2.691605 5.614372 5.930341 4.752538 2.423125 11 12 13 14 15 11 S 0.000000 12 O 1.406647 0.000000 13 O 1.403859 2.650563 0.000000 14 C 2.868762 3.405770 3.655175 0.000000 15 H 3.526106 3.976040 4.183189 1.081443 0.000000 16 H 2.734903 2.834279 3.859813 1.081734 1.796108 17 C 2.868977 3.406122 3.655549 2.955440 4.036497 18 H 2.734856 2.834378 3.859869 2.739366 3.767378 19 H 3.526499 3.976643 4.183856 4.036500 5.117276 16 17 18 19 16 H 0.000000 17 C 2.739374 0.000000 18 H 2.143167 1.081732 0.000000 19 H 3.767389 1.081443 1.796106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466584 0.6510675 0.6297723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8200938805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.854849787390E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612341 0.000012992 -0.000889933 2 6 -0.000612261 -0.000012226 -0.000889921 3 6 -0.000263699 -0.000000188 -0.000266836 4 6 0.000141489 -0.000009635 0.000461751 5 6 0.000141405 0.000009369 0.000461894 6 6 -0.000263845 0.000000446 -0.000266634 7 1 -0.000024021 0.000000262 -0.000029700 8 1 0.000043374 0.000002191 0.000084534 9 1 0.000043364 -0.000002246 0.000084556 10 1 -0.000024043 -0.000000236 -0.000029666 11 16 0.001831471 0.000000740 0.002882957 12 8 0.000434979 -0.000001150 0.000724359 13 8 0.001535582 -0.000001899 0.001643793 14 6 -0.001005805 0.000109305 -0.001668177 15 1 -0.000094519 0.000016042 -0.000191402 16 1 -0.000085367 0.000031029 -0.000125808 17 6 -0.001005864 -0.000107976 -0.001668466 18 1 -0.000085381 -0.000030927 -0.000125869 19 1 -0.000094518 -0.000015894 -0.000191434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882957 RMS 0.000704577 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 = 0.002712568 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64085 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734166 0.744536 -0.736663 2 6 0 -0.733949 -0.743809 -0.737239 3 6 0 -1.869436 -1.416222 -0.083062 4 6 0 -2.891485 -0.729373 0.462416 5 6 0 -2.891760 0.728535 0.462870 6 6 0 -1.869946 1.416110 -0.082132 7 1 0 -1.847117 -2.506319 -0.073675 8 1 0 -3.739368 -1.230085 0.928281 9 1 0 -3.739854 1.228636 0.929009 10 1 0 -1.848040 2.506209 -0.072064 11 16 0 1.922295 -0.000097 0.542302 12 8 0 3.126579 0.000155 -0.184198 13 8 0 1.440475 -0.001003 1.860759 14 6 0 0.247702 -1.476166 -1.293360 15 1 0 0.262371 -2.557109 -1.268267 16 1 0 1.077825 -1.067341 -1.853550 17 6 0 0.247359 1.477612 -1.292058 18 1 0 1.077703 1.069468 -1.852415 19 1 0 0.261708 2.558538 -1.266118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488345 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874756 2.468672 1.346808 0.000000 5 C 2.468674 2.874754 2.437862 1.457908 0.000000 6 C 1.472894 2.526836 2.832332 2.437862 1.346808 7 H 3.499467 2.187671 1.090366 2.129702 3.441430 8 H 3.962627 3.470298 2.134036 1.089334 2.184317 9 H 3.470299 3.962624 3.393822 2.184317 1.089334 10 H 2.187670 3.499467 3.922505 3.441429 2.129702 11 S 3.040891 3.040718 4.095573 4.869364 4.869533 12 O 3.970476 3.970266 5.193892 6.096508 6.096691 13 O 3.468645 3.468353 4.091063 4.609963 4.610269 14 C 2.491083 1.345086 2.439403 3.673546 4.219156 15 H 3.489491 2.136048 2.692756 4.035181 4.872457 16 H 2.795291 2.152522 3.455821 4.607966 4.934429 17 C 1.345085 2.491083 3.783750 4.219159 3.673548 18 H 2.152522 2.795295 4.242039 4.934443 4.607973 19 H 2.136046 3.489490 4.662630 4.872455 4.035180 6 7 8 9 10 6 C 0.000000 7 H 3.922504 0.000000 8 H 3.393821 2.492649 0.000000 9 H 2.134036 4.305545 2.458722 0.000000 10 H 1.090366 5.012528 4.305544 2.492649 0.000000 11 S 4.095932 4.568265 5.806573 5.806829 4.568856 12 O 5.194286 5.570663 7.063451 7.063731 5.571330 13 O 4.091689 4.563651 5.404714 5.405181 4.564674 14 C 3.783750 2.633840 4.570883 5.306174 4.662940 15 H 4.662634 2.424783 4.753918 5.931078 5.614439 16 H 4.242029 3.714014 5.565108 6.018653 4.950217 17 C 2.439402 4.662938 5.306178 4.570885 2.633836 18 H 3.455821 4.950227 6.018670 5.565115 3.714007 19 H 2.692752 5.614432 5.931076 4.753916 2.424777 11 12 13 14 15 11 S 0.000000 12 O 1.406450 0.000000 13 O 1.403738 2.650433 0.000000 14 C 2.890104 3.420190 3.680663 0.000000 15 H 3.545676 3.989798 4.208611 1.081333 0.000000 16 H 2.755404 2.850207 3.881325 1.081691 1.796365 17 C 2.890314 3.420547 3.681044 2.953779 4.034819 18 H 2.755354 2.850311 3.881388 2.735269 3.762719 19 H 3.546061 3.990409 4.209288 4.034821 5.115647 16 17 18 19 16 H 0.000000 17 C 2.735276 0.000000 18 H 2.136810 1.081690 0.000000 19 H 3.762729 1.081333 1.796364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347273 0.6480132 0.6285797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5109687165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.886053631461E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.99D-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 -0.000581448 0.000010650 -0.000846365 2 6 -0.000581351 -0.000009906 -0.000846327 3 6 -0.000256934 0.000002688 -0.000271494 4 6 0.000147522 -0.000010499 0.000435906 5 6 0.000147440 0.000010259 0.000436051 6 6 -0.000257081 -0.000002423 -0.000271309 7 1 -0.000024509 0.000000533 -0.000031697 8 1 0.000043560 0.000002276 0.000079731 9 1 0.000043551 -0.000002328 0.000079753 10 1 -0.000024530 -0.000000506 -0.000031664 11 16 0.001593198 0.000000864 0.002598607 12 8 0.000400067 -0.000001178 0.000696804 13 8 0.001499852 -0.000001886 0.001537653 14 6 -0.000912044 0.000094724 -0.001498976 15 1 -0.000083785 0.000013285 -0.000166705 16 1 -0.000078748 0.000025919 -0.000116910 17 6 -0.000912195 -0.000093497 -0.001499339 18 1 -0.000078767 -0.000025822 -0.000116971 19 1 -0.000083798 -0.000013153 -0.000166748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598607 RMS 0.000644411 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 = 0.002804130 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88514 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739328 0.744557 -0.744222 2 6 0 -0.739109 -0.743823 -0.744797 3 6 0 -1.871671 -1.416294 -0.085582 4 6 0 -2.890216 -0.729400 0.466336 5 6 0 -2.890492 0.728560 0.466791 6 6 0 -1.872183 1.416184 -0.084651 7 1 0 -1.849754 -2.506396 -0.077202 8 1 0 -3.735403 -1.230056 0.937127 9 1 0 -3.735890 1.228600 0.937857 10 1 0 -1.850679 2.506288 -0.075587 11 16 0 1.927428 -0.000094 0.550805 12 8 0 3.129226 0.000147 -0.179534 13 8 0 1.450636 -0.001016 1.871021 14 6 0 0.239749 -1.475394 -1.306505 15 1 0 0.253793 -2.556327 -1.285310 16 1 0 1.069723 -1.064457 -1.865296 17 6 0 0.239404 1.476850 -1.305206 18 1 0 1.069598 1.066594 -1.864168 19 1 0 0.253128 2.557770 -1.283166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526912 1.472915 0.000000 4 C 2.874773 2.468666 1.346800 0.000000 5 C 2.468667 2.874771 2.437931 1.457960 0.000000 6 C 1.472914 2.526911 2.832477 2.437931 1.346800 7 H 3.499522 2.187664 1.090355 2.129720 3.441512 8 H 3.962637 3.470312 2.134037 1.089330 2.184322 9 H 3.470313 3.962635 3.393848 2.184322 1.089330 10 H 2.187663 3.499522 3.922651 3.441511 2.129719 11 S 3.056663 3.056491 4.104115 4.873265 4.873433 12 O 3.979791 3.979577 5.198472 6.097793 6.097978 13 O 3.491607 3.491311 4.107193 4.620247 4.620556 14 C 2.490569 1.344944 2.439721 3.673711 4.219052 15 H 3.489255 2.136160 2.693812 4.036176 4.873076 16 H 2.793207 2.151789 3.455860 4.607590 4.933239 17 C 1.344943 2.490570 3.783438 4.219055 3.673713 18 H 2.151790 2.793210 4.240184 4.933251 4.607597 19 H 2.136157 3.489254 4.662849 4.873074 4.036175 6 7 8 9 10 6 C 0.000000 7 H 3.922651 0.000000 8 H 3.393847 2.492705 0.000000 9 H 2.134037 4.305583 2.458656 0.000000 10 H 1.090354 5.012684 4.305582 2.492704 0.000000 11 S 4.104472 4.576357 5.807727 5.807983 4.576943 12 O 5.198871 5.575255 7.062823 7.063107 5.575931 13 O 4.107826 4.578763 5.410887 5.411359 4.579797 14 C 3.783438 2.634421 4.571204 5.306076 4.662493 15 H 4.662853 2.426299 4.755198 5.931755 5.614473 16 H 4.240175 3.714810 5.565090 6.017449 4.947932 17 C 2.439720 4.662491 5.306080 4.571206 2.634417 18 H 3.455860 4.947940 6.017465 5.565097 3.714803 19 H 2.693808 5.614466 5.931753 4.755197 2.426293 11 12 13 14 15 11 S 0.000000 12 O 1.406313 0.000000 13 O 1.403674 2.649989 0.000000 14 C 2.911077 3.434583 3.706306 0.000000 15 H 3.564645 4.003300 4.233730 1.081232 0.000000 16 H 2.775981 2.866484 3.903340 1.081653 1.796608 17 C 2.911282 3.434947 3.706695 2.952244 4.033251 18 H 2.775930 2.866596 3.903411 2.731545 3.758479 19 H 3.565024 4.003921 4.234419 4.033253 5.114097 16 17 18 19 16 H 0.000000 17 C 2.731551 0.000000 18 H 2.131051 1.081652 0.000000 19 H 3.758488 1.081232 1.796606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229075 0.6449736 0.6273768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2021664510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.914742362153E-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= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 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 -0.000548839 0.000008899 -0.000799021 2 6 -0.000548728 -0.000008182 -0.000798957 3 6 -0.000247954 0.000005312 -0.000269237 4 6 0.000149157 -0.000011206 0.000406230 5 6 0.000149078 0.000010991 0.000406372 6 6 -0.000248101 -0.000005047 -0.000269069 7 1 -0.000024454 0.000000823 -0.000032370 8 1 0.000043022 0.000002333 0.000074298 9 1 0.000043015 -0.000002381 0.000074320 10 1 -0.000024475 -0.000000795 -0.000032340 11 16 0.001400136 0.000000979 0.002358615 12 8 0.000364656 -0.000001195 0.000659167 13 8 0.001452445 -0.000001875 0.001436382 14 6 -0.000831406 0.000079721 -0.001352068 15 1 -0.000075103 0.000010823 -0.000146157 16 1 -0.000072832 0.000021338 -0.000108705 17 6 -0.000831632 -0.000078586 -0.001352485 18 1 -0.000072858 -0.000021245 -0.000108769 19 1 -0.000075126 -0.000010707 -0.000146205 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358615 RMS 0.000591548 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 = 0.002995964 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12943 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744592 0.744575 -0.751948 2 6 0 -0.744372 -0.743834 -0.752523 3 6 0 -1.873980 -1.416357 -0.088276 4 6 0 -2.888858 -0.729424 0.470290 5 6 0 -2.889135 0.728581 0.470747 6 6 0 -1.874493 1.416249 -0.087343 7 1 0 -1.852563 -2.506467 -0.081050 8 1 0 -3.731257 -1.230030 0.946094 9 1 0 -3.731745 1.228568 0.946827 10 1 0 -1.853491 2.506363 -0.079432 11 16 0 1.932356 -0.000090 0.559200 12 8 0 3.131830 0.000138 -0.174781 13 8 0 1.461268 -0.001030 1.881440 14 6 0 0.231857 -1.474698 -1.319400 15 1 0 0.245398 -2.555606 -1.301586 16 1 0 1.061557 -1.061872 -1.877137 17 6 0 0.231510 1.476165 -1.318106 18 1 0 1.061429 1.064018 -1.876017 19 1 0 0.244729 2.557063 -1.299448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488409 0.000000 3 C 2.526975 1.472931 0.000000 4 C 2.874790 2.468663 1.346792 0.000000 5 C 2.468664 2.874787 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 H 3.499568 2.187656 1.090345 2.129734 3.441584 8 H 3.962648 3.470327 2.134038 1.089327 2.184327 9 H 3.470328 3.962646 3.393871 2.184326 1.089326 10 H 2.187655 3.499568 3.922783 3.441584 2.129733 11 S 3.072407 3.072238 4.112570 4.876878 4.877045 12 O 3.989229 3.989012 5.203083 6.098939 6.099127 13 O 3.515178 3.514878 4.123932 4.630928 4.631241 14 C 2.490105 1.344818 2.440004 3.673865 4.218964 15 H 3.489036 2.136266 2.694768 4.037084 4.873638 16 H 2.791321 2.151112 3.455874 4.607246 4.932165 17 C 1.344817 2.490106 3.783154 4.218967 3.673867 18 H 2.151112 2.791323 4.238503 4.932176 4.607252 19 H 2.136264 3.489035 4.663038 4.873637 4.037083 6 7 8 9 10 6 C 0.000000 7 H 3.922783 0.000000 8 H 3.393871 2.492752 0.000000 9 H 2.134038 4.305618 2.458598 0.000000 10 H 1.090345 5.012831 4.305618 2.492751 0.000000 11 S 4.112924 4.584481 5.808525 5.808778 4.585063 12 O 5.203488 5.579966 7.061985 7.062274 5.580652 13 O 4.124572 4.594569 5.417345 5.417822 4.595614 14 C 3.783154 2.634932 4.571499 5.305995 4.662086 15 H 4.663042 2.427666 4.756365 5.932370 5.614493 16 H 4.238495 3.715492 5.565068 6.016364 4.945862 17 C 2.440003 4.662084 5.305998 4.571501 2.634929 18 H 3.455873 4.945869 6.016378 5.565074 3.715486 19 H 2.694765 5.614487 5.932369 4.756364 2.427661 11 12 13 14 15 11 S 0.000000 12 O 1.406223 0.000000 13 O 1.403655 2.649307 0.000000 14 C 2.931774 3.448932 3.732094 0.000000 15 H 3.583157 4.016591 4.258621 1.081139 0.000000 16 H 2.796677 2.883037 3.925819 1.081618 1.796835 17 C 2.931976 3.449305 3.732493 2.950864 4.031829 18 H 2.796626 2.883158 3.925899 2.728203 3.754671 19 H 3.583530 4.017224 4.259325 4.031831 5.112669 16 17 18 19 16 H 0.000000 17 C 2.728209 0.000000 18 H 2.125891 1.081617 0.000000 19 H 3.754680 1.081139 1.796834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112045 0.6419484 0.6261609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8938795600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.941179741972E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 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 -0.000515758 0.000007623 -0.000749758 2 6 -0.000515636 -0.000006934 -0.000749677 3 6 -0.000237128 0.000007496 -0.000261486 4 6 0.000146906 -0.000011687 0.000374077 5 6 0.000146833 0.000011495 0.000374217 6 6 -0.000237276 -0.000007236 -0.000261337 7 1 -0.000023917 0.000001087 -0.000031956 8 1 0.000041845 0.000002358 0.000068489 9 1 0.000041840 -0.000002402 0.000068511 10 1 -0.000023937 -0.000001060 -0.000031929 11 16 0.001245545 0.000001088 0.002156694 12 8 0.000329224 -0.000001209 0.000614443 13 8 0.001396875 -0.000001866 0.001340796 14 6 -0.000761917 0.000066012 -0.001224873 15 1 -0.000067979 0.000008748 -0.000129088 16 1 -0.000067638 0.000017423 -0.000101290 17 6 -0.000762201 -0.000064960 -0.001225336 18 1 -0.000067668 -0.000017333 -0.000101354 19 1 -0.000068011 -0.000008644 -0.000129143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156694 RMS 0.000544951 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 = 0.003247085 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37373 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749929 0.744589 -0.759785 2 6 0 -0.749708 -0.743841 -0.760358 3 6 0 -1.876342 -1.416411 -0.091096 4 6 0 -2.887441 -0.729445 0.474224 5 6 0 -2.887719 0.728600 0.474682 6 6 0 -1.876857 1.416306 -0.090162 7 1 0 -1.855497 -2.506532 -0.085116 8 1 0 -3.726992 -1.230007 0.955074 9 1 0 -3.727481 1.228540 0.955810 10 1 0 -1.856428 2.506431 -0.083494 11 16 0 1.937140 -0.000086 0.567529 12 8 0 3.134362 0.000128 -0.170016 13 8 0 1.472300 -0.001045 1.891994 14 6 0 0.224005 -1.474082 -1.332081 15 1 0 0.237128 -2.554954 -1.317213 16 1 0 1.053316 -1.059567 -1.889080 17 6 0 0.223654 1.475561 -1.330792 18 1 0 1.053184 1.061724 -1.887968 19 1 0 0.236455 2.556424 -1.315082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527028 1.472945 0.000000 4 C 2.874806 2.468664 1.346785 0.000000 5 C 2.468665 2.874804 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346784 7 H 3.499606 2.187648 1.090337 2.129743 3.441647 8 H 3.962659 3.470343 2.134038 1.089323 2.184330 9 H 3.470344 3.962657 3.393890 2.184330 1.089323 10 H 2.187646 3.499606 3.922900 3.441647 2.129743 11 S 3.088146 3.087978 4.120972 4.880292 4.880458 12 O 3.998720 3.998498 5.207683 6.099953 6.100144 13 O 3.539238 3.538932 4.141173 4.641980 4.642297 14 C 2.489693 1.344706 2.440251 3.674005 4.218889 15 H 3.488838 2.136367 2.695626 4.037903 4.874145 16 H 2.789620 2.150486 3.455862 4.606924 4.931193 17 C 1.344706 2.489693 3.782900 4.218891 3.674007 18 H 2.150486 2.789622 4.236983 4.931203 4.606930 19 H 2.136365 3.488837 4.663204 4.874144 4.037902 6 7 8 9 10 6 C 0.000000 7 H 3.922899 0.000000 8 H 3.393890 2.492790 0.000000 9 H 2.134038 4.305649 2.458548 0.000000 10 H 1.090337 5.012963 4.305648 2.492789 0.000000 11 S 4.121323 4.592637 5.809069 5.809321 4.593214 12 O 5.208095 5.584733 7.060965 7.061258 5.585430 13 O 4.141821 4.610929 5.424095 5.424578 4.611987 14 C 3.782899 2.635375 4.571763 5.305926 4.661722 15 H 4.663207 2.428886 4.757417 5.932924 5.614505 16 H 4.236977 3.716071 5.565034 6.015384 4.943996 17 C 2.440251 4.661721 5.305929 4.571765 2.635372 18 H 3.455861 4.944002 6.015397 5.565039 3.716066 19 H 2.695624 5.614500 5.932923 4.757416 2.428881 11 12 13 14 15 11 S 0.000000 12 O 1.406169 0.000000 13 O 1.403669 2.648459 0.000000 14 C 2.952290 3.463216 3.758024 0.000000 15 H 3.601340 4.029699 4.283354 1.081054 0.000000 16 H 2.817547 2.899808 3.948739 1.081586 1.797047 17 C 2.952489 3.463600 3.758435 2.949643 4.030560 18 H 2.817497 2.899940 3.948830 2.725227 3.751276 19 H 3.601708 4.030347 4.284076 4.030562 5.111379 16 17 18 19 16 H 0.000000 17 C 2.725233 0.000000 18 H 2.121292 1.081585 0.000000 19 H 3.751284 1.081054 1.797046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996229 0.6389359 0.6249292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5862415038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.965596479733E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-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 -0.000483130 0.000006725 -0.000700207 2 6 -0.000482991 -0.000006067 -0.000700091 3 6 -0.000224962 0.000009169 -0.000249821 4 6 0.000141474 -0.000011907 0.000340804 5 6 0.000141401 0.000011743 0.000340935 6 6 -0.000225113 -0.000008919 -0.000249698 7 1 -0.000022995 0.000001297 -0.000030724 8 1 0.000040142 0.000002353 0.000062543 9 1 0.000040139 -0.000002392 0.000062565 10 1 -0.000023012 -0.000001271 -0.000030701 11 16 0.001122757 0.000001196 0.001986649 12 8 0.000294367 -0.000001216 0.000565492 13 8 0.001336435 -0.000001866 0.001251507 14 6 -0.000701877 0.000054274 -0.001114778 15 1 -0.000062058 0.000007060 -0.000114892 16 1 -0.000063123 0.000014174 -0.000094657 17 6 -0.000702202 -0.000053299 -0.001115259 18 1 -0.000063156 -0.000014086 -0.000094720 19 1 -0.000062095 -0.000006966 -0.000114948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986649 RMS 0.000503754 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 = 0.003515870 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61803 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755317 0.744601 -0.767681 2 6 0 -0.755094 -0.743845 -0.768253 3 6 0 -1.878739 -1.416456 -0.093997 4 6 0 -2.885995 -0.729464 0.478091 5 6 0 -2.886274 0.728617 0.478551 6 6 0 -1.879256 1.416355 -0.093061 7 1 0 -1.858510 -2.506588 -0.089302 8 1 0 -3.722663 -1.229988 0.963970 9 1 0 -3.723154 1.228515 0.964710 10 1 0 -1.859444 2.506491 -0.087677 11 16 0 1.941834 -0.000080 0.575837 12 8 0 3.136798 0.000117 -0.165306 13 8 0 1.483672 -0.001061 1.902665 14 6 0 0.216170 -1.473542 -1.344582 15 1 0 0.228936 -2.554372 -1.332299 16 1 0 1.044981 -1.057517 -1.901140 17 6 0 0.215815 1.475031 -1.343299 18 1 0 1.044844 1.059685 -1.900038 19 1 0 0.228257 2.555855 -1.330176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874822 2.468668 1.346777 0.000000 5 C 2.468669 2.874820 2.438088 1.458080 0.000000 6 C 1.472958 2.527071 2.832811 2.438088 1.346777 7 H 3.499637 2.187639 1.090330 2.129749 3.441701 8 H 3.962671 3.470360 2.134038 1.089319 2.184333 9 H 3.470361 3.962668 3.393906 2.184333 1.089319 10 H 2.187638 3.499637 3.923000 3.441701 2.129749 11 S 3.103903 3.103738 4.129356 4.883594 4.883758 12 O 4.008201 4.007974 5.212234 6.100843 6.101038 13 O 3.563683 3.563370 4.158823 4.653383 4.653704 14 C 2.489329 1.344606 2.440464 3.674128 4.218823 15 H 3.488663 2.136462 2.696394 4.038638 4.874600 16 H 2.788087 2.149905 3.455828 4.606619 4.930311 17 C 1.344605 2.489329 3.782673 4.218826 3.674130 18 H 2.149905 2.788088 4.235611 4.930319 4.606623 19 H 2.136460 3.488662 4.663350 4.874599 4.038638 6 7 8 9 10 6 C 0.000000 7 H 3.923000 0.000000 8 H 3.393906 2.492821 0.000000 9 H 2.134038 4.305674 2.458503 0.000000 10 H 1.090330 5.013080 4.305673 2.492820 0.000000 11 S 4.129702 4.600827 5.809462 5.809712 4.601398 12 O 5.212653 5.589495 7.059790 7.060087 5.590203 13 O 4.159480 4.627719 5.431146 5.431635 4.628791 14 C 3.782673 2.635756 4.571995 5.305865 4.661399 15 H 4.663353 2.429971 4.758359 5.933422 5.614513 16 H 4.235606 3.716561 5.564983 6.014494 4.942316 17 C 2.440464 4.661398 5.305868 4.571996 2.635754 18 H 3.455827 4.942321 6.014505 5.564987 3.716556 19 H 2.696391 5.614508 5.933421 4.758358 2.429966 11 12 13 14 15 11 S 0.000000 12 O 1.406140 0.000000 13 O 1.403704 2.647513 0.000000 14 C 2.972711 3.477418 3.784094 0.000000 15 H 3.619311 4.042642 4.307987 1.080976 0.000000 16 H 2.838650 2.916746 3.972087 1.081555 1.797244 17 C 2.972907 3.477812 3.784520 2.948573 4.029440 18 H 2.838600 2.916891 3.972191 2.722585 3.748259 19 H 3.619673 4.043307 4.308729 4.029441 5.110228 16 17 18 19 16 H 0.000000 17 C 2.722591 0.000000 18 H 2.117202 1.081554 0.000000 19 H 3.748266 1.080975 1.797243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881666 0.6359330 0.6236789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2793317607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.988197721648E-02 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 -0.000451648 0.000006099 -0.000651706 2 6 -0.000451511 -0.000005475 -0.000651589 3 6 -0.000211963 0.000010344 -0.000235706 4 6 0.000133598 -0.000011854 0.000307601 5 6 0.000133527 0.000011711 0.000307715 6 6 -0.000212111 -0.000010099 -0.000235594 7 1 -0.000021802 0.000001439 -0.000028955 8 1 0.000038052 0.000002316 0.000056676 9 1 0.000038049 -0.000002352 0.000056695 10 1 -0.000021821 -0.000001414 -0.000028932 11 16 0.001025483 0.000001306 0.001842724 12 8 0.000260754 -0.000001229 0.000514896 13 8 0.001274064 -0.000001869 0.001168952 14 6 -0.000649809 0.000044593 -0.001019279 15 1 -0.000057084 0.000005712 -0.000103039 16 1 -0.000059219 0.000011517 -0.000088749 17 6 -0.000650174 -0.000043682 -0.001019796 18 1 -0.000059256 -0.000011435 -0.000088814 19 1 -0.000057127 -0.000005627 -0.000103101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842724 RMS 0.000467249 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 = 0.003769548 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86233 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760738 0.744610 -0.775597 2 6 0 -0.760513 -0.743848 -0.776167 3 6 0 -1.881156 -1.416494 -0.096940 4 6 0 -2.884550 -0.729480 0.481851 5 6 0 -2.884830 0.728631 0.482311 6 6 0 -1.881674 1.416396 -0.096003 7 1 0 -1.861562 -2.506636 -0.093525 8 1 0 -3.718326 -1.229971 0.972702 9 1 0 -3.718817 1.228492 0.973445 10 1 0 -1.862499 2.506543 -0.091897 11 16 0 1.946486 -0.000074 0.584157 12 8 0 3.139118 0.000106 -0.160708 13 8 0 1.495336 -0.001079 1.913436 14 6 0 0.208335 -1.473070 -1.356933 15 1 0 0.220785 -2.553855 -1.346935 16 1 0 1.036534 -1.055693 -1.913334 17 6 0 0.207976 1.474571 -1.355657 18 1 0 1.036391 1.057872 -1.912242 19 1 0 0.220099 2.555351 -1.344821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527110 1.472971 0.000000 4 C 2.874838 2.468673 1.346769 0.000000 5 C 2.468674 2.874836 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832890 2.438126 1.346769 7 H 3.499663 2.187631 1.090323 2.129753 3.441746 8 H 3.962681 3.470377 2.134038 1.089315 2.184335 9 H 3.470377 3.962679 3.393917 2.184335 1.089315 10 H 2.187630 3.499662 3.923084 3.441746 2.129752 11 S 3.119703 3.119540 4.137751 4.886862 4.887024 12 O 4.017618 4.017385 5.216701 6.101619 6.101817 13 O 3.588429 3.588109 4.176806 4.665127 4.665453 14 C 2.489008 1.344515 2.440646 3.674233 4.218765 15 H 3.488508 2.136551 2.697079 4.039296 4.875008 16 H 2.786705 2.149366 3.455775 4.606325 4.929505 17 C 1.344515 2.489008 3.782472 4.218767 3.674235 18 H 2.149365 2.786706 4.234370 4.929512 4.606328 19 H 2.136549 3.488507 4.663479 4.875007 4.039295 6 7 8 9 10 6 C 0.000000 7 H 3.923084 0.000000 8 H 3.393917 2.492847 0.000000 9 H 2.134038 4.305694 2.458463 0.000000 10 H 1.090323 5.013179 4.305694 2.492847 0.000000 11 S 4.138093 4.609050 5.809794 5.810041 4.609614 12 O 5.217128 5.594200 7.058487 7.058790 5.594920 13 O 4.177473 4.644833 5.438513 5.439009 4.645921 14 C 3.782472 2.636083 4.572194 5.305810 4.661114 15 H 4.663482 2.430933 4.759200 5.933867 5.614518 16 H 4.234366 3.716975 5.564914 6.013681 4.940804 17 C 2.440646 4.661113 5.305813 4.572196 2.636080 18 H 3.455774 4.940808 6.013690 5.564918 3.716970 19 H 2.697076 5.614515 5.933866 4.759199 2.430929 11 12 13 14 15 11 S 0.000000 12 O 1.406127 0.000000 13 O 1.403753 2.646525 0.000000 14 C 2.993112 3.491517 3.810308 0.000000 15 H 3.637164 4.055431 4.332571 1.080903 0.000000 16 H 2.860036 2.933815 3.995858 1.081527 1.797427 17 C 2.993305 3.491926 3.810750 2.947642 4.028456 18 H 2.859988 2.933974 3.995976 2.720242 3.745579 19 H 3.637522 4.056116 4.333337 4.028457 5.109207 16 17 18 19 16 H 0.000000 17 C 2.720248 0.000000 18 H 2.113565 1.081526 0.000000 19 H 3.745586 1.080902 1.797427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768397 0.6329368 0.6224072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9731939628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.100916903139E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 -0.000421807 0.000005702 -0.000605352 2 6 -0.000421680 -0.000005109 -0.000605248 3 6 -0.000198714 0.000011073 -0.000220423 4 6 0.000124064 -0.000011575 0.000275466 5 6 0.000124003 0.000011449 0.000275582 6 6 -0.000198862 -0.000010837 -0.000220334 7 1 -0.000020434 0.000001514 -0.000026877 8 1 0.000035709 0.000002254 0.000051050 9 1 0.000035705 -0.000002288 0.000051068 10 1 -0.000020458 -0.000001489 -0.000026859 11 16 0.000948203 0.000001412 0.001719928 12 8 0.000228889 -0.000001247 0.000464931 13 8 0.001212282 -0.000001869 0.001093229 14 6 -0.000604492 0.000036776 -0.000936179 15 1 -0.000052857 0.000004647 -0.000093073 16 1 -0.000055849 0.000009362 -0.000083478 17 6 -0.000604905 -0.000035922 -0.000936744 18 1 -0.000055890 -0.000009285 -0.000083546 19 1 -0.000052907 -0.000004568 -0.000093142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719928 RMS 0.000434876 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 = 0.003991055 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10663 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766177 0.744618 -0.783497 2 6 0 -0.765950 -0.743848 -0.784066 3 6 0 -1.883579 -1.416525 -0.099895 4 6 0 -2.883131 -0.729494 0.485470 5 6 0 -2.883411 0.728644 0.485932 6 6 0 -1.884100 1.416430 -0.098957 7 1 0 -1.864618 -2.506675 -0.097719 8 1 0 -3.714024 -1.229956 0.981205 9 1 0 -3.714517 1.228471 0.981951 10 1 0 -1.865558 2.506586 -0.096088 11 16 0 1.951136 -0.000066 0.592518 12 8 0 3.141306 0.000093 -0.156266 13 8 0 1.507252 -0.001098 1.924298 14 6 0 0.200486 -1.472660 -1.369160 15 1 0 0.212649 -2.553398 -1.361196 16 1 0 1.027960 -1.054069 -1.925675 17 6 0 0.200121 1.474173 -1.367891 18 1 0 1.027811 1.056260 -1.924594 19 1 0 0.211955 2.554907 -1.359093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472983 0.000000 4 C 2.874853 2.468680 1.346762 0.000000 5 C 2.468681 2.874851 2.438157 1.458139 0.000000 6 C 1.472982 2.527139 2.832955 2.438157 1.346762 7 H 3.499682 2.187625 1.090317 2.129754 3.441784 8 H 3.962691 3.470393 2.134038 1.089311 2.184337 9 H 3.470393 3.962689 3.393925 2.184336 1.089311 10 H 2.187624 3.499681 3.923154 3.441784 2.129753 11 S 3.135565 3.135404 4.146183 4.890160 4.890320 12 O 4.026930 4.026690 5.221058 6.102292 6.102493 13 O 3.613410 3.613083 4.195060 4.677205 4.677536 14 C 2.488727 1.344433 2.440801 3.674321 4.218711 15 H 3.488373 2.136634 2.697690 4.039882 4.875374 16 H 2.785458 2.148865 3.455706 4.606039 4.928766 17 C 1.344432 2.488727 3.782295 4.218713 3.674322 18 H 2.148864 2.785457 4.233247 4.928772 4.606042 19 H 2.136632 3.488372 4.663594 4.875373 4.039882 6 7 8 9 10 6 C 0.000000 7 H 3.923154 0.000000 8 H 3.393926 2.492869 0.000000 9 H 2.134038 4.305709 2.458427 0.000000 10 H 1.090317 5.013261 4.305709 2.492869 0.000000 11 S 4.146521 4.617304 5.810142 5.810386 4.617861 12 O 5.221494 5.598802 7.057083 7.057390 5.599537 13 O 4.195737 4.662186 5.446213 5.446717 4.663291 14 C 3.782295 2.636361 4.572364 5.305759 4.660863 15 H 4.663597 2.431788 4.759948 5.934265 5.614523 16 H 4.233244 3.717323 5.564827 6.012933 4.939443 17 C 2.440800 4.660862 5.305761 4.572365 2.636359 18 H 3.455705 4.939446 6.012940 5.564830 3.717319 19 H 2.697688 5.614520 5.934265 4.759948 2.431785 11 12 13 14 15 11 S 0.000000 12 O 1.406123 0.000000 13 O 1.403807 2.645540 0.000000 14 C 3.013551 3.505501 3.836665 0.000000 15 H 3.654975 4.068071 4.357144 1.080835 0.000000 16 H 2.881748 2.950982 4.020045 1.081500 1.797597 17 C 3.013742 3.505926 3.837125 2.946834 4.027596 18 H 2.881703 2.951159 4.020180 2.718163 3.743199 19 H 3.655328 4.068780 4.357937 4.027596 5.108305 16 17 18 19 16 H 0.000000 17 C 2.718170 0.000000 18 H 2.110329 1.081499 0.000000 19 H 3.743205 1.080835 1.797597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656470 0.6299444 0.6211116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6678619567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.102868036980E-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=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 -0.000393983 0.000005471 -0.000561908 2 6 -0.000393838 -0.000004904 -0.000561769 3 6 -0.000185713 0.000011435 -0.000205077 4 6 0.000113614 -0.000011114 0.000245223 5 6 0.000113551 0.000011007 0.000245325 6 6 -0.000185864 -0.000011214 -0.000205004 7 1 -0.000019003 0.000001528 -0.000024691 8 1 0.000033234 0.000002173 0.000045785 9 1 0.000033232 -0.000002203 0.000045803 10 1 -0.000019023 -0.000001506 -0.000024676 11 16 0.000886132 0.000001526 0.001614019 12 8 0.000199301 -0.000001263 0.000417358 13 8 0.001153034 -0.000001883 0.001024356 14 6 -0.000564908 0.000030538 -0.000863632 15 1 -0.000049231 0.000003806 -0.000084632 16 1 -0.000052929 0.000007619 -0.000078748 17 6 -0.000565349 -0.000029740 -0.000864215 18 1 -0.000052973 -0.000007544 -0.000078816 19 1 -0.000049284 -0.000003734 -0.000084701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614019 RMS 0.000406168 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 = 0.004165037 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35094 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771624 0.744625 -0.791358 2 6 0 -0.771394 -0.743847 -0.791925 3 6 0 -1.886000 -1.416549 -0.102841 4 6 0 -2.881758 -0.729507 0.488926 5 6 0 -2.882039 0.728655 0.489389 6 6 0 -1.886523 1.416457 -0.101901 7 1 0 -1.867653 -2.506706 -0.101837 8 1 0 -3.709797 -1.229942 0.989431 9 1 0 -3.710291 1.228452 0.990180 10 1 0 -1.868597 2.506620 -0.100203 11 16 0 1.955814 -0.000057 0.600939 12 8 0 3.143352 0.000079 -0.152010 13 8 0 1.519393 -0.001119 1.935241 14 6 0 0.192613 -1.472305 -1.381278 15 1 0 0.204508 -2.552994 -1.375138 16 1 0 1.019249 -1.052622 -1.938168 17 6 0 0.192242 1.473829 -1.380018 18 1 0 1.019092 1.054825 -1.937100 19 1 0 0.203805 2.554516 -1.373047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527166 1.472995 0.000000 4 C 2.874867 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 H 3.499696 2.187619 1.090312 2.129753 3.441815 8 H 3.962700 3.470408 2.134037 1.089307 2.184337 9 H 3.470408 3.962698 3.393930 2.184337 1.089307 10 H 2.187618 3.499696 3.923209 3.441815 2.129752 11 S 3.151501 3.151342 4.154671 4.893542 4.893699 12 O 4.036106 4.035859 5.225288 6.102872 6.103078 13 O 3.638576 3.638239 4.213541 4.689617 4.689954 14 C 2.488481 1.344358 2.440931 3.674394 4.218662 15 H 3.488255 2.136711 2.698235 4.040406 4.875701 16 H 2.784330 2.148399 3.455625 4.605762 4.928086 17 C 1.344358 2.488481 3.782137 4.218664 3.674395 18 H 2.148397 2.784329 4.232229 4.928090 4.605764 19 H 2.136710 3.488254 4.663697 4.875700 4.040405 6 7 8 9 10 6 C 0.000000 7 H 3.923209 0.000000 8 H 3.393930 2.492888 0.000000 9 H 2.134037 4.305720 2.458394 0.000000 10 H 1.090312 5.013327 4.305720 2.492887 0.000000 11 S 4.155004 4.625590 5.810568 5.810808 4.626138 12 O 5.225733 5.603272 7.055600 7.055914 5.604022 13 O 4.214230 4.679715 5.454264 5.454776 4.680840 14 C 3.782137 2.636599 4.572506 5.305710 4.660642 15 H 4.663699 2.432548 4.760613 5.934620 5.614528 16 H 4.232227 3.717617 5.564724 6.012243 4.938216 17 C 2.440931 4.660642 5.305712 4.572507 2.636597 18 H 3.455624 4.938218 6.012249 5.564726 3.717613 19 H 2.698233 5.614525 5.934620 4.760613 2.432545 11 12 13 14 15 11 S 0.000000 12 O 1.406121 0.000000 13 O 1.403861 2.644590 0.000000 14 C 3.034069 3.519357 3.863163 0.000000 15 H 3.672797 4.080567 4.381734 1.080772 0.000000 16 H 2.903809 2.968224 4.044638 1.081474 1.797755 17 C 3.034257 3.519800 3.863644 2.946135 4.026845 18 H 2.903767 2.968419 4.044792 2.716319 3.741083 19 H 3.673146 4.081301 4.382558 4.026845 5.107510 16 17 18 19 16 H 0.000000 17 C 2.716326 0.000000 18 H 2.107447 1.081474 0.000000 19 H 3.741090 1.080771 1.797755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6545947 0.6269536 0.6197896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3633762856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.104688821898E-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=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 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 -0.000368397 0.000005351 -0.000521892 2 6 -0.000368251 -0.000004812 -0.000521743 3 6 -0.000173337 0.000011516 -0.000190342 4 6 0.000102833 -0.000010525 0.000217340 5 6 0.000102772 0.000010435 0.000217432 6 6 -0.000173490 -0.000011305 -0.000190288 7 1 -0.000017582 0.000001498 -0.000022542 8 1 0.000030746 0.000002077 0.000040971 9 1 0.000030745 -0.000002103 0.000040987 10 1 -0.000017603 -0.000001477 -0.000022529 11 16 0.000835478 0.000001647 0.001521688 12 8 0.000172277 -0.000001285 0.000373456 13 8 0.001097699 -0.000001904 0.000962072 14 6 -0.000530175 0.000025592 -0.000800033 15 1 -0.000046093 0.000003139 -0.000077423 16 1 -0.000050391 0.000006205 -0.000074477 17 6 -0.000530643 -0.000024843 -0.000800636 18 1 -0.000050437 -0.000006133 -0.000074546 19 1 -0.000046149 -0.000003073 -0.000077496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521688 RMS 0.000380728 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 = 0.004293575 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59524 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777069 0.744630 -0.799161 2 6 0 -0.776837 -0.743844 -0.799726 3 6 0 -1.888415 -1.416568 -0.105761 4 6 0 -2.880449 -0.729519 0.492202 5 6 0 -2.880731 0.728665 0.492667 6 6 0 -1.888940 1.416480 -0.104821 7 1 0 -1.870649 -2.506730 -0.105846 8 1 0 -3.705673 -1.229930 0.997349 9 1 0 -3.706168 1.228434 0.998101 10 1 0 -1.871597 2.506648 -0.104210 11 16 0 1.960540 -0.000047 0.609429 12 8 0 3.145251 0.000064 -0.147956 13 8 0 1.531742 -0.001141 1.946255 14 6 0 0.184712 -1.471998 -1.393299 15 1 0 0.196352 -2.552638 -1.388801 16 1 0 1.010396 -1.051332 -1.950812 17 6 0 0.184334 1.473533 -1.392049 18 1 0 1.010232 1.053547 -1.949757 19 1 0 0.195639 2.554173 -1.386724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527186 1.473006 0.000000 4 C 2.874880 2.468696 1.346747 0.000000 5 C 2.468697 2.874879 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 H 3.499706 2.187615 1.090307 2.129750 3.441840 8 H 3.962708 3.470422 2.134037 1.089302 2.184337 9 H 3.470423 3.962706 3.393932 2.184336 1.089302 10 H 2.187614 3.499706 3.923252 3.441840 2.129750 11 S 3.167518 3.167362 4.163229 4.897044 4.897198 12 O 4.045126 4.044871 5.229380 6.103372 6.103582 13 O 3.663890 3.663544 4.232219 4.702364 4.702707 14 C 2.488265 1.344289 2.441041 3.674452 4.218616 15 H 3.488152 2.136784 2.698722 4.040872 4.875994 16 H 2.783310 2.147965 3.455534 4.605492 4.927459 17 C 1.344289 2.488265 3.781998 4.218617 3.674453 18 H 2.147964 2.783308 4.231305 4.927462 4.605494 19 H 2.136782 3.488151 4.663789 4.875993 4.040871 6 7 8 9 10 6 C 0.000000 7 H 3.923252 0.000000 8 H 3.393932 2.492904 0.000000 9 H 2.134037 4.305727 2.458364 0.000000 10 H 1.090307 5.013378 4.305726 2.492904 0.000000 11 S 4.163556 4.633906 5.811115 5.811351 4.634444 12 O 5.229835 5.607588 7.054060 7.054380 5.608354 13 O 4.232922 4.697378 5.462679 5.463199 4.698524 14 C 3.781998 2.636800 4.572624 5.305664 4.660448 15 H 4.663791 2.433224 4.761205 5.934937 5.614532 16 H 4.231304 3.717863 5.564608 6.011606 4.937109 17 C 2.441040 4.660447 5.305666 4.572625 2.636799 18 H 3.455533 4.937110 6.011610 5.564609 3.717860 19 H 2.698721 5.614529 5.934936 4.761205 2.433221 11 12 13 14 15 11 S 0.000000 12 O 1.406120 0.000000 13 O 1.403913 2.643697 0.000000 14 C 3.054688 3.533077 3.889798 0.000000 15 H 3.690664 4.092919 4.406359 1.080712 0.000000 16 H 2.926228 2.985520 4.069623 1.081451 1.797900 17 C 3.054875 3.533540 3.890301 2.945531 4.026191 18 H 2.926189 2.985736 4.069797 2.714683 3.739204 19 H 3.691009 4.093682 4.407216 4.026191 5.106811 16 17 18 19 16 H 0.000000 17 C 2.714690 0.000000 18 H 2.104880 1.081450 0.000000 19 H 3.739210 1.080712 1.797900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6436899 0.6239629 0.6184391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0597939287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.106393636786E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-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= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 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 -0.000345169 0.000005304 -0.000485560 2 6 -0.000345019 -0.000004791 -0.000485398 3 6 -0.000161873 0.000011392 -0.000176719 4 6 0.000092215 -0.000009855 0.000192118 5 6 0.000092156 0.000009780 0.000192199 6 6 -0.000162029 -0.000011191 -0.000176683 7 1 -0.000016231 0.000001441 -0.000020523 8 1 0.000028336 0.000001973 0.000036646 9 1 0.000028334 -0.000001997 0.000036659 10 1 -0.000016252 -0.000001422 -0.000020513 11 16 0.000793298 0.000001777 0.001440355 12 8 0.000147977 -0.000001314 0.000333985 13 8 0.001047084 -0.000001934 0.000906022 14 6 -0.000499594 0.000021678 -0.000744096 15 1 -0.000043352 0.000002610 -0.000071225 16 1 -0.000048169 0.000005060 -0.000070590 17 6 -0.000500083 -0.000020974 -0.000744717 18 1 -0.000048217 -0.000004990 -0.000070660 19 1 -0.000043412 -0.000002550 -0.000071300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440355 RMS 0.000358202 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 = 0.004380277 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83954 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782510 0.744634 -0.806894 2 6 0 -0.782275 -0.743840 -0.807456 3 6 0 -1.890820 -1.416582 -0.108650 4 6 0 -2.879214 -0.729529 0.495292 5 6 0 -2.879497 0.728674 0.495758 6 6 0 -1.891348 1.416497 -0.107709 7 1 0 -1.873597 -2.506747 -0.109731 8 1 0 -3.701671 -1.229918 1.004942 9 1 0 -3.702167 1.228418 1.005698 10 1 0 -1.874549 2.506669 -0.108092 11 16 0 1.965324 -0.000036 0.617993 12 8 0 3.147002 0.000048 -0.144110 13 8 0 1.544286 -0.001166 1.957331 14 6 0 0.176780 -1.471732 -1.405228 15 1 0 0.188176 -2.552325 -1.402215 16 1 0 1.001404 -1.050182 -1.963600 17 6 0 0.176394 1.473279 -1.403988 18 1 0 1.001230 1.052410 -1.962559 19 1 0 0.187451 2.553872 -1.400153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527202 1.473018 0.000000 4 C 2.874893 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 H 3.499712 2.187612 1.090302 2.129747 3.441860 8 H 3.962714 3.470437 2.134036 1.089297 2.184336 9 H 3.470437 3.962713 3.393932 2.184335 1.089297 10 H 2.187611 3.499711 3.923284 3.441860 2.129747 11 S 3.183619 3.183466 4.171865 4.900690 4.900842 12 O 4.053981 4.053717 5.233330 6.103802 6.104017 13 O 3.689328 3.688971 4.251075 4.715445 4.715795 14 C 2.488075 1.344227 2.441132 3.674499 4.218573 15 H 3.488062 2.136851 2.699157 4.041287 4.876256 16 H 2.782387 2.147562 3.455437 4.605231 4.926881 17 C 1.344226 2.488075 3.781874 4.218575 3.674499 18 H 2.147560 2.782385 4.230467 4.926883 4.605232 19 H 2.136849 3.488060 4.663871 4.876255 4.041286 6 7 8 9 10 6 C 0.000000 7 H 3.923285 0.000000 8 H 3.393932 2.492918 0.000000 9 H 2.134037 4.305730 2.458337 0.000000 10 H 1.090302 5.013416 4.305729 2.492918 0.000000 11 S 4.172185 4.642252 5.811814 5.812045 4.642779 12 O 5.233797 5.611739 7.052479 7.052806 5.612524 13 O 4.251793 4.715147 5.471466 5.471997 4.716317 14 C 3.781875 2.636971 4.572721 5.305620 4.660277 15 H 4.663873 2.433824 4.761730 5.935219 5.614535 16 H 4.230467 3.718069 5.564482 6.011017 4.936112 17 C 2.441132 4.660277 5.305621 4.572722 2.636970 18 H 3.455436 4.936112 6.011020 5.564483 3.718066 19 H 2.699155 5.614532 5.935219 4.761730 2.433822 11 12 13 14 15 11 S 0.000000 12 O 1.406116 0.000000 13 O 1.403960 2.642869 0.000000 14 C 3.075419 3.546657 3.916560 0.000000 15 H 3.708595 4.105129 4.431027 1.080657 0.000000 16 H 2.948995 3.002852 4.094980 1.081428 1.798034 17 C 3.075603 3.547142 3.917089 2.945012 4.025622 18 H 2.948960 3.003092 4.095177 2.713232 3.737533 19 H 3.708934 4.105924 4.431921 4.025622 5.106197 16 17 18 19 16 H 0.000000 17 C 2.713238 0.000000 18 H 2.102592 1.081428 0.000000 19 H 3.737539 1.080656 1.798034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329405 0.6209713 0.6170585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7571916183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.107995595498E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-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= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 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 -0.000324295 0.000005305 -0.000452940 2 6 -0.000324143 -0.000004814 -0.000452771 3 6 -0.000151496 0.000011130 -0.000164460 4 6 0.000082131 -0.000009170 0.000169659 5 6 0.000082072 0.000009107 0.000169727 6 6 -0.000151653 -0.000010939 -0.000164441 7 1 -0.000014992 0.000001366 -0.000018699 8 1 0.000026061 0.000001867 0.000032809 9 1 0.000026059 -0.000001888 0.000032822 10 1 -0.000015013 -0.000001348 -0.000018691 11 16 0.000757400 0.000001918 0.001368153 12 8 0.000126411 -0.000001349 0.000299252 13 8 0.001001515 -0.000001972 0.000855683 14 6 -0.000472559 0.000018595 -0.000694778 15 1 -0.000040942 0.000002185 -0.000065853 16 1 -0.000046216 0.000004126 -0.000067028 17 6 -0.000473069 -0.000017932 -0.000695416 18 1 -0.000046266 -0.000004060 -0.000067098 19 1 -0.000041005 -0.000002128 -0.000065929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368153 RMS 0.000338271 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 = 0.004436518 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08385 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787944 0.744636 -0.814551 2 6 0 -0.787706 -0.743835 -0.815111 3 6 0 -1.893216 -1.416591 -0.111503 4 6 0 -2.878061 -0.729538 0.498194 5 6 0 -2.878345 0.728682 0.498661 6 6 0 -1.893747 1.416509 -0.110561 7 1 0 -1.876493 -2.506758 -0.113486 8 1 0 -3.697803 -1.229908 1.012209 9 1 0 -3.698300 1.228403 1.012967 10 1 0 -1.877449 2.506684 -0.111847 11 16 0 1.970174 -0.000023 0.626628 12 8 0 3.148610 0.000030 -0.140467 13 8 0 1.557020 -0.001192 1.968463 14 6 0 0.168818 -1.471503 -1.417067 15 1 0 0.179978 -2.552049 -1.415399 16 1 0 0.992276 -1.049156 -1.976516 17 6 0 0.168424 1.473062 -1.415839 18 1 0 0.992092 1.051396 -1.975490 19 1 0 0.179240 2.553609 -1.413353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874905 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 H 3.499714 2.187609 1.090297 2.129743 3.441875 8 H 3.962721 3.470450 2.134036 1.089292 2.184334 9 H 3.470450 3.962719 3.393929 2.184334 1.089292 10 H 2.187608 3.499713 3.923307 3.441875 2.129743 11 S 3.199801 3.199651 4.180584 4.904495 4.904643 12 O 4.062669 4.062396 5.237142 6.104172 6.104392 13 O 3.714873 3.714503 4.270098 4.728860 4.729217 14 C 2.487909 1.344169 2.441208 3.674535 4.218534 15 H 3.487982 2.136913 2.699544 4.041656 4.876490 16 H 2.781552 2.147188 3.455335 4.604981 4.926349 17 C 1.344169 2.487908 3.781765 4.218535 3.674536 18 H 2.147186 2.781549 4.229706 4.926350 4.604981 19 H 2.136911 3.487981 4.663944 4.876490 4.041656 6 7 8 9 10 6 C 0.000000 7 H 3.923307 0.000000 8 H 3.393929 2.492931 0.000000 9 H 2.134037 4.305730 2.458311 0.000000 10 H 1.090297 5.013443 4.305729 2.492931 0.000000 11 S 4.180896 4.650628 5.812680 5.812906 4.651143 12 O 5.237620 5.615725 7.050870 7.051204 5.616530 13 O 4.270832 4.733010 5.480632 5.481173 4.734206 14 C 3.781765 2.637114 4.572800 5.305578 4.660127 15 H 4.663946 2.434358 4.762196 5.935471 5.614538 16 H 4.229707 3.718241 5.564349 6.010472 4.935211 17 C 2.441208 4.660126 5.305579 4.572801 2.637114 18 H 3.455334 4.935210 6.010474 5.564349 3.718238 19 H 2.699543 5.614535 5.935470 4.762196 2.434356 11 12 13 14 15 11 S 0.000000 12 O 1.406110 0.000000 13 O 1.404001 2.642110 0.000000 14 C 3.096259 3.560094 3.943441 0.000000 15 H 3.726595 4.117199 4.455742 1.080605 0.000000 16 H 2.972090 3.020205 4.120682 1.081407 1.798157 17 C 3.096441 3.560604 3.943998 2.944565 4.025127 18 H 2.972061 3.020472 4.120904 2.711943 3.736047 19 H 3.726929 4.118029 4.456676 4.025127 5.105658 16 17 18 19 16 H 0.000000 17 C 2.711950 0.000000 18 H 2.100552 1.081407 0.000000 19 H 3.736053 1.080604 1.798157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223540 0.6179786 0.6156467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4556610043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.109506527171E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.35D-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 -0.000305696 0.000005330 -0.000423909 2 6 -0.000305543 -0.000004861 -0.000423729 3 6 -0.000142262 0.000010790 -0.000153647 4 6 0.000072812 -0.000008501 0.000149893 5 6 0.000072753 0.000008451 0.000149952 6 6 -0.000142423 -0.000010607 -0.000153645 7 1 -0.000013882 0.000001287 -0.000017091 8 1 0.000023966 0.000001762 0.000029445 9 1 0.000023964 -0.000001781 0.000029456 10 1 -0.000013904 -0.000001270 -0.000017085 11 16 0.000726226 0.000002072 0.001303640 12 8 0.000107464 -0.000001393 0.000269204 13 8 0.000960915 -0.000002019 0.000810523 14 6 -0.000448579 0.000016166 -0.000651181 15 1 -0.000038807 0.000001844 -0.000061173 16 1 -0.000044484 0.000003368 -0.000063747 17 6 -0.000449110 -0.000015540 -0.000651836 18 1 -0.000044537 -0.000003304 -0.000063818 19 1 -0.000038872 -0.000001791 -0.000061252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303640 RMS 0.000320631 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 = 0.004475286 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32815 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793370 0.744637 -0.822131 2 6 0 -0.793128 -0.743828 -0.822687 3 6 0 -1.895604 -1.416596 -0.114322 4 6 0 -2.876993 -0.729545 0.500912 5 6 0 -2.877279 0.728688 0.501380 6 6 0 -1.896138 1.416518 -0.113380 7 1 0 -1.879338 -2.506765 -0.117118 8 1 0 -3.694072 -1.229899 1.019154 9 1 0 -3.694571 1.228389 1.019916 10 1 0 -1.880300 2.506694 -0.115477 11 16 0 1.975088 -0.000008 0.635328 12 8 0 3.150079 0.000010 -0.137016 13 8 0 1.569938 -0.001220 1.979640 14 6 0 0.160829 -1.471305 -1.428815 15 1 0 0.171760 -2.551806 -1.428366 16 1 0 0.983021 -1.048240 -1.989543 17 6 0 0.160426 1.472876 -1.427600 18 1 0 0.982827 1.050493 -1.988534 19 1 0 0.171008 2.553378 -1.426339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874917 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473041 2.527220 2.833115 2.438242 1.346728 7 H 3.499712 2.187607 1.090293 2.129738 3.441886 8 H 3.962727 3.470464 2.134037 1.089287 2.184332 9 H 3.470464 3.962725 3.393924 2.184331 1.089287 10 H 2.187606 3.499712 3.923321 3.441886 2.129738 11 S 3.216060 3.215913 4.189386 4.908461 4.908605 12 O 4.071196 4.070912 5.240822 6.104491 6.104717 13 O 3.740514 3.740131 4.289283 4.742604 4.742969 14 C 2.487762 1.344116 2.441271 3.674564 4.218498 15 H 3.487913 2.136970 2.699891 4.041986 4.876700 16 H 2.780795 2.146841 3.455231 4.604741 4.925859 17 C 1.344116 2.487762 3.781667 4.218498 3.674564 18 H 2.146838 2.780792 4.229015 4.925859 4.604741 19 H 2.136969 3.487911 4.664009 4.876700 4.041985 6 7 8 9 10 6 C 0.000000 7 H 3.923321 0.000000 8 H 3.393925 2.492942 0.000000 9 H 2.134037 4.305727 2.458287 0.000000 10 H 1.090293 5.013459 4.305727 2.492942 0.000000 11 S 4.189690 4.659035 5.813720 5.813940 4.659536 12 O 5.241313 5.619551 7.049242 7.049584 5.620377 13 O 4.290035 4.750963 5.490172 5.490725 4.752188 14 C 3.781667 2.637235 4.572865 5.305538 4.659994 15 H 4.664010 2.434832 4.762611 5.935695 5.614539 16 H 4.229016 3.718383 5.564213 6.009971 4.934398 17 C 2.441271 4.659993 5.305539 4.572866 2.637234 18 H 3.455230 4.934396 6.009972 5.564213 3.718381 19 H 2.699890 5.614537 5.935695 4.762611 2.434831 11 12 13 14 15 11 S 0.000000 12 O 1.406101 0.000000 13 O 1.404038 2.641417 0.000000 14 C 3.117200 3.573392 3.970428 0.000000 15 H 3.744663 4.129132 4.480501 1.080556 0.000000 16 H 2.995485 3.037568 4.146701 1.081388 1.798269 17 C 3.117380 3.573929 3.971015 2.944181 4.024698 18 H 2.995461 3.037864 4.146951 2.710799 3.734725 19 H 3.744990 4.130001 4.481480 4.024697 5.105185 16 17 18 19 16 H 0.000000 17 C 2.710806 0.000000 18 H 2.098733 1.081387 0.000000 19 H 3.734731 1.080555 1.798270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119375 0.6149854 0.6142026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1553044456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.110936960915E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-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 -0.000289211 0.000005355 -0.000398205 2 6 -0.000289053 -0.000004908 -0.000398007 3 6 -0.000134167 0.000010410 -0.000144252 4 6 0.000064391 -0.000007881 0.000132653 5 6 0.000064335 0.000007844 0.000132706 6 6 -0.000134336 -0.000010235 -0.000144266 7 1 -0.000012909 0.000001210 -0.000015699 8 1 0.000022077 0.000001664 0.000026517 9 1 0.000022076 -0.000001681 0.000026526 10 1 -0.000012927 -0.000001193 -0.000015694 11 16 0.000698667 0.000002239 0.001245719 12 8 0.000090927 -0.000001446 0.000243543 13 8 0.000924945 -0.000002076 0.000769959 14 6 -0.000427239 0.000014255 -0.000612561 15 1 -0.000036904 0.000001568 -0.000057074 16 1 -0.000042934 0.000002749 -0.000060711 17 6 -0.000427783 -0.000013666 -0.000613219 18 1 -0.000042990 -0.000002690 -0.000060785 19 1 -0.000036967 -0.000001518 -0.000057152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245719 RMS 0.000304999 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 = 0.004508385 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57245 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798789 0.744637 -0.829635 2 6 0 -0.798544 -0.743820 -0.830187 3 6 0 -1.897988 -1.416599 -0.117111 4 6 0 -2.876010 -0.729552 0.503454 5 6 0 -2.876297 0.728694 0.503923 6 6 0 -1.898525 1.416524 -0.116170 7 1 0 -1.882138 -2.506767 -0.120636 8 1 0 -3.690479 -1.229890 1.025794 9 1 0 -3.690978 1.228375 1.026559 10 1 0 -1.883105 2.506700 -0.118994 11 16 0 1.980064 0.000009 0.644087 12 8 0 3.151418 -0.000011 -0.133742 13 8 0 1.583037 -0.001251 1.990854 14 6 0 0.152816 -1.471134 -1.440472 15 1 0 0.163528 -2.551591 -1.441129 16 1 0 0.973652 -1.047421 -2.002660 17 6 0 0.152402 1.472717 -1.439270 18 1 0 0.973445 1.049687 -2.001669 19 1 0 0.162761 2.553176 -1.439120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527226 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874927 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 H 3.499708 2.187606 1.090289 2.129733 3.441894 8 H 3.962732 3.470478 2.134037 1.089282 2.184329 9 H 3.470478 3.962731 3.393918 2.184329 1.089282 10 H 2.187605 3.499707 3.923327 3.441894 2.129732 11 S 3.232391 3.232248 4.198272 4.912585 4.912725 12 O 4.079572 4.079276 5.244378 6.104764 6.104996 13 O 3.766245 3.765848 4.308626 4.756668 4.757042 14 C 2.487633 1.344068 2.441323 3.674586 4.218464 15 H 3.487850 2.137023 2.700200 4.042280 4.876888 16 H 2.780109 2.146519 3.455127 4.604514 4.925409 17 C 1.344068 2.487632 3.781580 4.218465 3.674587 18 H 2.146516 2.780105 4.228386 4.925408 4.604513 19 H 2.137022 3.487849 4.664065 4.876888 4.042280 6 7 8 9 10 6 C 0.000000 7 H 3.923327 0.000000 8 H 3.393919 2.492952 0.000000 9 H 2.134038 4.305722 2.458265 0.000000 10 H 1.090289 5.013467 4.305722 2.492953 0.000000 11 S 4.198566 4.667476 5.814930 5.815143 4.667961 12 O 5.244884 5.623227 7.047601 7.047952 5.624077 13 O 4.309398 4.769008 5.500079 5.500645 4.770264 14 C 3.781580 2.637336 4.572918 5.305502 4.659876 15 H 4.664067 2.435254 4.762979 5.935895 5.614540 16 H 4.228389 3.718500 5.564076 6.009508 4.933663 17 C 2.441323 4.659875 5.305503 4.572919 2.637336 18 H 3.455125 4.933660 6.009508 5.564076 3.718498 19 H 2.700200 5.614538 5.935895 4.762980 2.435253 11 12 13 14 15 11 S 0.000000 12 O 1.406090 0.000000 13 O 1.404070 2.640782 0.000000 14 C 3.138229 3.586553 3.997510 0.000000 15 H 3.762791 4.140931 4.505302 1.080510 0.000000 16 H 3.019147 3.054929 4.173006 1.081369 1.798373 17 C 3.138405 3.587119 3.998130 2.943851 4.024323 18 H 3.019127 3.055255 4.173286 2.709781 3.733547 19 H 3.763111 4.141841 4.506329 4.024323 5.104768 16 17 18 19 16 H 0.000000 17 C 2.709788 0.000000 18 H 2.097108 1.081369 0.000000 19 H 3.733554 1.080509 1.798374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6016970 0.6127279 0.6119903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8562309450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.112296138531E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.62D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-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 -0.000274658 0.000005381 -0.000375517 2 6 -0.000274502 -0.000004951 -0.000375318 3 6 -0.000127095 0.000010024 -0.000136134 4 6 0.000056896 -0.000007304 0.000117696 5 6 0.000056839 0.000007274 0.000117737 6 6 -0.000127258 -0.000009855 -0.000136161 7 1 -0.000012063 0.000001139 -0.000014506 8 1 0.000020392 0.000001571 0.000023983 9 1 0.000020391 -0.000001586 0.000023993 10 1 -0.000012086 -0.000001123 -0.000014504 11 16 0.000673952 0.000002426 0.001193509 12 8 0.000076545 -0.000001511 0.000221788 13 8 0.000893074 -0.000002146 0.000733434 14 6 -0.000408134 0.000012745 -0.000578210 15 1 -0.000035199 0.000001345 -0.000053477 16 1 -0.000041537 0.000002249 -0.000057897 17 6 -0.000408695 -0.000012188 -0.000578888 18 1 -0.000041595 -0.000002192 -0.000057970 19 1 -0.000035268 -0.000001299 -0.000053558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193509 RMS 0.000291106 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 = 0.004541665 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81676 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804203 0.744636 -0.837066 2 6 0 -0.803954 -0.743811 -0.837615 3 6 0 -1.900370 -1.416598 -0.119875 4 6 0 -2.875109 -0.729558 0.505831 5 6 0 -2.875397 0.728699 0.506301 6 6 0 -1.900911 1.416527 -0.118934 7 1 0 -1.884898 -2.506765 -0.124053 8 1 0 -3.687016 -1.229882 1.032147 9 1 0 -3.687517 1.228363 1.032914 10 1 0 -1.885871 2.506702 -0.122412 11 16 0 1.985097 0.000029 0.652897 12 8 0 3.152635 -0.000035 -0.130627 13 8 0 1.596315 -0.001285 2.002098 14 6 0 0.144783 -1.470986 -1.452036 15 1 0 0.155286 -2.551401 -1.453696 16 1 0 0.964179 -1.046687 -2.015848 17 6 0 0.144359 1.472580 -1.450848 18 1 0 0.963959 1.048966 -2.014876 19 1 0 0.154503 2.552998 -1.451707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874938 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438253 1.346718 7 H 3.499700 2.187606 1.090285 2.129727 3.441898 8 H 3.962738 3.470492 2.134038 1.089277 2.184326 9 H 3.470492 3.962737 3.393911 2.184325 1.089277 10 H 2.187605 3.499699 3.923328 3.441898 2.129727 11 S 3.248788 3.248651 4.207239 4.916862 4.916997 12 O 4.087806 4.087497 5.247821 6.104997 6.105235 13 O 3.792062 3.791649 4.328127 4.771041 4.771425 14 C 2.487517 1.344024 2.441365 3.674604 4.218434 15 H 3.487795 2.137073 2.700477 4.042543 4.877057 16 H 2.779485 2.146221 3.455024 4.604299 4.924995 17 C 1.344024 2.487517 3.781501 4.218435 3.674604 18 H 2.146217 2.779480 4.227815 4.924994 4.604298 19 H 2.137071 3.487793 4.664115 4.877057 4.042543 6 7 8 9 10 6 C 0.000000 7 H 3.923328 0.000000 8 H 3.393912 2.492962 0.000000 9 H 2.134039 4.305716 2.458245 0.000000 10 H 1.090285 5.013468 4.305716 2.492962 0.000000 11 S 4.207523 4.675953 5.816302 5.816508 4.676420 12 O 5.248343 5.626765 7.045948 7.046308 5.627640 13 O 4.328921 4.787149 5.510339 5.510919 4.788440 14 C 3.781502 2.637420 4.572962 5.305468 4.659770 15 H 4.664117 2.435630 4.763309 5.936074 5.614539 16 H 4.227818 3.718596 5.563942 6.009083 4.932997 17 C 2.441365 4.659770 5.305468 4.572963 2.637420 18 H 3.455022 4.932994 6.009082 5.563941 3.718595 19 H 2.700477 5.614537 5.936074 4.763309 2.435630 11 12 13 14 15 11 S 0.000000 12 O 1.406077 0.000000 13 O 1.404100 2.640198 0.000000 14 C 3.159332 3.599582 4.024675 0.000000 15 H 3.780970 4.152599 4.530140 1.080468 0.000000 16 H 3.043040 3.072276 4.199566 1.081352 1.798468 17 C 3.159504 3.600181 4.025331 2.943566 4.023997 18 H 3.043025 3.072637 4.199878 2.708874 3.732495 19 H 3.781281 4.153556 4.531220 4.023996 5.104400 16 17 18 19 16 H 0.000000 17 C 2.708881 0.000000 18 H 2.095654 1.081351 0.000000 19 H 3.732501 1.080467 1.798469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916368 0.6112197 0.6089973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5585489189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.113592050422E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 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 -0.000261766 0.000005396 -0.000355470 2 6 -0.000261608 -0.000004981 -0.000355261 3 6 -0.000120971 0.000009647 -0.000129140 4 6 0.000050333 -0.000006814 0.000104748 5 6 0.000050277 0.000006791 0.000104779 6 6 -0.000121138 -0.000009484 -0.000129177 7 1 -0.000011336 0.000001074 -0.000013497 8 1 0.000018904 0.000001490 0.000021792 9 1 0.000018903 -0.000001503 0.000021799 10 1 -0.000011359 -0.000001060 -0.000013498 11 16 0.000651476 0.000002620 0.001146224 12 8 0.000064015 -0.000001577 0.000203450 13 8 0.000864755 -0.000002223 0.000700369 14 6 -0.000390966 0.000011557 -0.000547558 15 1 -0.000033660 0.000001165 -0.000050295 16 1 -0.000040259 0.000001844 -0.000055279 17 6 -0.000391549 -0.000011031 -0.000548255 18 1 -0.000040319 -0.000001789 -0.000055353 19 1 -0.000033731 -0.000001123 -0.000050379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146224 RMS 0.000278701 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 = 0.004589358 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06106 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809614 0.744634 -0.844430 2 6 0 -0.809361 -0.743801 -0.844974 3 6 0 -1.902754 -1.416595 -0.122620 4 6 0 -2.874286 -0.729563 0.508054 5 6 0 -2.874575 0.728704 0.508524 6 6 0 -1.903298 1.416527 -0.121680 7 1 0 -1.887626 -2.506761 -0.127386 8 1 0 -3.683675 -1.229874 1.038234 9 1 0 -3.684177 1.228351 1.039004 10 1 0 -1.888604 2.506702 -0.125744 11 16 0 1.990181 0.000051 0.661751 12 8 0 3.153736 -0.000061 -0.127652 13 8 0 1.609767 -0.001321 2.013363 14 6 0 0.136735 -1.470856 -1.463507 15 1 0 0.147038 -2.551231 -1.466076 16 1 0 0.954615 -1.046027 -2.029087 17 6 0 0.136298 1.472462 -1.462335 18 1 0 0.954381 1.048319 -2.028134 19 1 0 0.146238 2.552841 -1.464109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346713 0.000000 5 C 2.468765 2.874949 2.438254 1.458267 0.000000 6 C 1.473076 2.527225 2.833122 2.438255 1.346714 7 H 3.499690 2.187605 1.090282 2.129721 3.441901 8 H 3.962743 3.470507 2.134040 1.089271 2.184322 9 H 3.470507 3.962742 3.393903 2.184322 1.089271 10 H 2.187604 3.499689 3.923323 3.441900 2.129721 11 S 3.265247 3.265115 4.216285 4.921280 4.921409 12 O 4.095911 4.095588 5.251160 6.105190 6.105437 13 O 3.817962 3.817532 4.347784 4.785710 4.786105 14 C 2.487414 1.343983 2.441400 3.674618 4.218407 15 H 3.487744 2.137118 2.700726 4.042780 4.877209 16 H 2.778917 2.145944 3.454922 4.604097 4.924615 17 C 1.343983 2.487414 3.781430 4.218408 3.674618 18 H 2.145940 2.778912 4.227293 4.924613 4.604095 19 H 2.137117 3.487742 4.664159 4.877209 4.042780 6 7 8 9 10 6 C 0.000000 7 H 3.923323 0.000000 8 H 3.393904 2.492970 0.000000 9 H 2.134040 4.305708 2.458226 0.000000 10 H 1.090281 5.013463 4.305708 2.492970 0.000000 11 S 4.216556 4.684467 5.817826 5.818022 4.684914 12 O 5.251700 5.630176 7.044283 7.044653 5.631080 13 O 4.348601 4.805392 5.520937 5.521532 4.806720 14 C 3.781430 2.637491 4.572998 5.305436 4.659675 15 H 4.664160 2.435966 4.763603 5.936235 5.614536 16 H 4.227297 3.718675 5.563810 6.008691 4.932392 17 C 2.441401 4.659675 5.305437 4.572999 2.637491 18 H 3.454920 4.932387 6.008689 5.563809 3.718674 19 H 2.700726 5.614535 5.936235 4.763604 2.435966 11 12 13 14 15 11 S 0.000000 12 O 1.406065 0.000000 13 O 1.404127 2.639657 0.000000 14 C 3.180495 3.612485 4.051911 0.000000 15 H 3.799192 4.164142 4.555010 1.080427 0.000000 16 H 3.067129 3.089601 4.226350 1.081336 1.798555 17 C 3.180663 3.613119 4.052607 2.943318 4.023710 18 H 3.067120 3.089999 4.226698 2.708061 3.731552 19 H 3.799493 4.165150 4.556147 4.023709 5.104073 16 17 18 19 16 H 0.000000 17 C 2.708069 0.000000 18 H 2.094347 1.081335 0.000000 19 H 3.731558 1.080426 1.798557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817603 0.6096803 0.6060055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2623644584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.114831498176E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.56D-08 Max=3.25D-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 -0.000250339 0.000005389 -0.000337684 2 6 -0.000250176 -0.000004987 -0.000337462 3 6 -0.000115636 0.000009293 -0.000123130 4 6 0.000044633 -0.000006370 0.000093554 5 6 0.000044576 0.000006355 0.000093577 6 6 -0.000115804 -0.000009136 -0.000123183 7 1 -0.000010713 0.000001020 -0.000012641 8 1 0.000017600 0.000001413 0.000019888 9 1 0.000017600 -0.000001426 0.000019897 10 1 -0.000010736 -0.000001006 -0.000012642 11 16 0.000630775 0.000002834 0.001103169 12 8 0.000053053 -0.000001655 0.000187991 13 8 0.000839393 -0.000002312 0.000670239 14 6 -0.000375400 0.000010616 -0.000520047 15 1 -0.000032265 0.000001020 -0.000047465 16 1 -0.000039078 0.000001512 -0.000052836 17 6 -0.000376004 -0.000010120 -0.000520761 18 1 -0.000039140 -0.000001460 -0.000052909 19 1 -0.000032340 -0.000000980 -0.000047554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103169 RMS 0.000267552 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 = 0.004652966 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30536 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815025 0.744631 -0.851731 2 6 0 -0.814768 -0.743790 -0.852271 3 6 0 -1.905142 -1.416589 -0.125352 4 6 0 -2.873534 -0.729568 0.510135 5 6 0 -2.873824 0.728708 0.510606 6 6 0 -1.905690 1.416526 -0.124413 7 1 0 -1.890329 -2.506754 -0.130648 8 1 0 -3.680445 -1.229867 1.044078 9 1 0 -3.680949 1.228341 1.044850 10 1 0 -1.891313 2.506699 -0.129007 11 16 0 1.995310 0.000075 0.670641 12 8 0 3.154730 -0.000089 -0.124802 13 8 0 1.623390 -0.001361 2.024643 14 6 0 0.128674 -1.470742 -1.474885 15 1 0 0.138790 -2.551079 -1.478279 16 1 0 0.944972 -1.045431 -2.042357 17 6 0 0.128225 1.472359 -1.473729 18 1 0 0.944724 1.047736 -2.041425 19 1 0 0.137970 2.552701 -1.476336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488421 0.000000 3 C 2.527223 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468779 2.874960 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438256 1.346710 7 H 3.499678 2.187605 1.090278 2.129715 3.441901 8 H 3.962748 3.470522 2.134042 1.089266 2.184318 9 H 3.470522 3.962747 3.393895 2.184318 1.089266 10 H 2.187604 3.499677 3.923314 3.441900 2.129715 11 S 3.281762 3.281636 4.225407 4.925828 4.925951 12 O 4.103899 4.103561 5.254405 6.105346 6.105600 13 O 3.843943 3.843494 4.367594 4.800660 4.801067 14 C 2.487321 1.343946 2.441430 3.674629 4.218382 15 H 3.487697 2.137160 2.700951 4.042993 4.877347 16 H 2.778398 2.145687 3.454824 4.603908 4.924265 17 C 1.343946 2.487320 3.781366 4.218383 3.674630 18 H 2.145683 2.778392 4.226815 4.924262 4.603906 19 H 2.137159 3.487695 4.664197 4.877347 4.042993 6 7 8 9 10 6 C 0.000000 7 H 3.923315 0.000000 8 H 3.393895 2.492977 0.000000 9 H 2.134042 4.305699 2.458208 0.000000 10 H 1.090278 5.013453 4.305699 2.492977 0.000000 11 S 4.225665 4.693022 5.819486 5.819672 4.693447 12 O 5.254963 5.633474 7.042603 7.042984 5.634408 13 O 4.368437 4.823743 5.531853 5.532465 4.825112 14 C 3.781366 2.637550 4.573028 5.305407 4.659589 15 H 4.664198 2.436268 4.763869 5.936380 5.614532 16 H 4.226820 3.718740 5.563684 6.008330 4.931840 17 C 2.441430 4.659589 5.305408 4.573029 2.637550 18 H 3.454822 4.931835 6.008327 5.563682 3.718739 19 H 2.700951 5.614531 5.936380 4.763870 2.436268 11 12 13 14 15 11 S 0.000000 12 O 1.406052 0.000000 13 O 1.404154 2.639151 0.000000 14 C 3.201705 3.625267 4.079210 0.000000 15 H 3.817448 4.175565 4.579908 1.080390 0.000000 16 H 3.091383 3.106894 4.253330 1.081321 1.798635 17 C 3.201867 3.625940 4.079948 2.943102 4.023455 18 H 3.091379 3.107331 4.253716 2.707330 3.730702 19 H 3.817737 4.176628 4.581108 4.023454 5.103781 16 17 18 19 16 H 0.000000 17 C 2.707338 0.000000 18 H 2.093168 1.081320 0.000000 19 H 3.730709 1.080389 1.798637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720692 0.6081102 0.6030163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9677789113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.116020180077E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240106 0.000005373 -0.000321807 2 6 -0.000239943 -0.000004985 -0.000321580 3 6 -0.000110972 0.000008965 -0.000117907 4 6 0.000039715 -0.000006008 0.000083829 5 6 0.000039661 0.000006000 0.000083848 6 6 -0.000111145 -0.000008814 -0.000117974 7 1 -0.000010175 0.000000972 -0.000011916 8 1 0.000016459 0.000001350 0.000018233 9 1 0.000016457 -0.000001362 0.000018238 10 1 -0.000010199 -0.000000958 -0.000011920 11 16 0.000611471 0.000003067 0.001063701 12 8 0.000043374 -0.000001748 0.000174906 13 8 0.000816435 -0.000002408 0.000642548 14 6 -0.000361176 0.000009868 -0.000495168 15 1 -0.000030985 0.000000904 -0.000044937 16 1 -0.000037971 0.000001247 -0.000050545 17 6 -0.000361804 -0.000009397 -0.000495905 18 1 -0.000038035 -0.000001199 -0.000050620 19 1 -0.000031061 -0.000000866 -0.000045026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063701 RMS 0.000257443 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 = 0.004737780 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 = 8.54967 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820436 0.744627 -0.858976 2 6 0 -0.820174 -0.743778 -0.859511 3 6 0 -1.907536 -1.416583 -0.128076 4 6 0 -2.872848 -0.729571 0.512086 5 6 0 -2.873139 0.728711 0.512556 6 6 0 -1.908088 1.416522 -0.127139 7 1 0 -1.893014 -2.506745 -0.133854 8 1 0 -3.677317 -1.229861 1.049700 9 1 0 -3.677822 1.228330 1.050474 10 1 0 -1.894004 2.506694 -0.132215 11 16 0 2.000478 0.000103 0.679563 12 8 0 3.155620 -0.000120 -0.122059 13 8 0 1.637179 -0.001404 2.035931 14 6 0 0.120605 -1.470641 -1.486170 15 1 0 0.130546 -2.550942 -1.490313 16 1 0 0.935261 -1.044890 -2.055640 17 6 0 0.120142 1.472269 -1.485032 18 1 0 0.934997 1.047208 -2.054731 19 1 0 0.129705 2.552575 -1.488395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527217 1.473098 0.000000 4 C 2.874972 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438254 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 H 3.499663 2.187605 1.090275 2.129709 3.441899 8 H 3.962753 3.470536 2.134044 1.089261 2.184314 9 H 3.470536 3.962752 3.393885 2.184313 1.089261 10 H 2.187604 3.499662 3.923302 3.441899 2.129708 11 S 3.298329 3.298210 4.234602 4.930495 4.930610 12 O 4.111778 4.111424 5.257562 6.105462 6.105725 13 O 3.870002 3.869533 4.387557 4.815877 4.816296 14 C 2.487235 1.343912 2.441454 3.674639 4.218360 15 H 3.487653 2.137199 2.701155 4.043187 4.877472 16 H 2.777922 2.145448 3.454729 4.603731 4.923942 17 C 1.343912 2.487235 3.781306 4.218361 3.674639 18 H 2.145444 2.777915 4.226376 4.923939 4.603728 19 H 2.137198 3.487651 4.664229 4.877472 4.043187 6 7 8 9 10 6 C 0.000000 7 H 3.923302 0.000000 8 H 3.393886 2.492984 0.000000 9 H 2.134045 4.305690 2.458192 0.000000 10 H 1.090274 5.013440 4.305690 2.492984 0.000000 11 S 4.234844 4.701619 5.821269 5.821444 4.702018 12 O 5.258141 5.636667 7.040903 7.041297 5.637635 13 O 4.388428 4.842206 5.543069 5.543699 4.843621 14 C 3.781306 2.637600 4.573054 5.305380 4.659510 15 H 4.664230 2.436540 4.764109 5.936511 5.614527 16 H 4.226382 3.718793 5.563562 6.007996 4.931334 17 C 2.441455 4.659510 5.305381 4.573055 2.637601 18 H 3.454727 4.931328 6.007992 5.563560 3.718793 19 H 2.701155 5.614526 5.936511 4.764110 2.436541 11 12 13 14 15 11 S 0.000000 12 O 1.406041 0.000000 13 O 1.404180 2.638671 0.000000 14 C 3.222951 3.637932 4.106561 0.000000 15 H 3.835732 4.186871 4.604832 1.080355 0.000000 16 H 3.115772 3.124144 4.280480 1.081307 1.798709 17 C 3.223106 3.638647 4.107346 2.942910 4.023228 18 H 3.115773 3.124625 4.280906 2.706669 3.729932 19 H 3.836007 4.187993 4.606100 4.023227 5.103517 16 17 18 19 16 H 0.000000 17 C 2.706677 0.000000 18 H 2.092098 1.081306 0.000000 19 H 3.729939 1.080354 1.798711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625644 0.6065103 0.6000310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6748905855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.117162772030E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-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= 27 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230877 0.000005337 -0.000307501 2 6 -0.000230710 -0.000004962 -0.000307261 3 6 -0.000106834 0.000008667 -0.000113345 4 6 0.000035476 -0.000005679 0.000075353 5 6 0.000035420 0.000005677 0.000075360 6 6 -0.000107010 -0.000008524 -0.000113426 7 1 -0.000009706 0.000000930 -0.000011295 8 1 0.000015462 0.000001291 0.000016780 9 1 0.000015459 -0.000001301 0.000016783 10 1 -0.000009732 -0.000000918 -0.000011305 11 16 0.000593221 0.000003312 0.001027200 12 8 0.000034730 -0.000001841 0.000163745 13 8 0.000795379 -0.000002516 0.000616859 14 6 -0.000348024 0.000009271 -0.000472470 15 1 -0.000029797 0.000000809 -0.000042646 16 1 -0.000036920 0.000001031 -0.000048392 17 6 -0.000348673 -0.000008825 -0.000473231 18 1 -0.000036988 -0.000000983 -0.000048468 19 1 -0.000029877 -0.000000775 -0.000042738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027200 RMS 0.000248180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004842587 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 = 8.79397 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825850 0.744622 -0.866169 2 6 0 -0.825584 -0.743765 -0.866698 3 6 0 -1.909939 -1.416574 -0.130798 4 6 0 -2.872220 -0.729574 0.513916 5 6 0 -2.872514 0.728714 0.514387 6 6 0 -1.910495 1.416518 -0.129862 7 1 0 -1.895685 -2.506735 -0.137016 8 1 0 -3.674278 -1.229855 1.055119 9 1 0 -3.674785 1.228321 1.055895 10 1 0 -1.896683 2.506687 -0.135379 11 16 0 2.005680 0.000134 0.688511 12 8 0 3.156412 -0.000154 -0.119411 13 8 0 1.651131 -0.001451 2.047221 14 6 0 0.112531 -1.470549 -1.497364 15 1 0 0.122309 -2.550816 -1.502186 16 1 0 0.925495 -1.044395 -2.068923 17 6 0 0.112054 1.472189 -1.496245 18 1 0 0.925213 1.046726 -2.068037 19 1 0 0.121446 2.552461 -1.500296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874982 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438252 1.458288 0.000000 6 C 1.473108 2.527209 2.833093 2.438253 1.346704 7 H 3.499647 2.187605 1.090272 2.129703 3.441896 8 H 3.962757 3.470551 2.134047 1.089256 2.184309 9 H 3.470551 3.962756 3.393876 2.184309 1.089256 10 H 2.187604 3.499646 3.923287 3.441896 2.129702 11 S 3.314944 3.314833 4.243866 4.935268 4.935374 12 O 4.119557 4.119185 5.260635 6.105536 6.105808 13 O 3.896139 3.895648 4.407670 4.831345 4.831778 14 C 2.487157 1.343880 2.441475 3.674647 4.218340 15 H 3.487611 2.137236 2.701340 4.043364 4.877586 16 H 2.777482 2.145227 3.454639 4.603565 4.923644 17 C 1.343880 2.487156 3.781250 4.218341 3.674648 18 H 2.145222 2.777475 4.225971 4.923640 4.603561 19 H 2.137235 3.487609 4.664257 4.877586 4.043365 6 7 8 9 10 6 C 0.000000 7 H 3.923288 0.000000 8 H 3.393877 2.492991 0.000000 9 H 2.134047 4.305680 2.458176 0.000000 10 H 1.090271 5.013423 4.305680 2.492991 0.000000 11 S 4.244090 4.710259 5.823160 5.823323 4.710631 12 O 5.261237 5.639765 7.039177 7.039585 5.640769 13 O 4.408572 4.860787 5.554568 5.555218 4.862251 14 C 3.781250 2.637643 4.573076 5.305355 4.659437 15 H 4.664258 2.436787 4.764328 5.936630 5.614520 16 H 4.225978 3.718838 5.563447 6.007687 4.930869 17 C 2.441476 4.659437 5.305356 4.573078 2.637644 18 H 3.454636 4.930862 6.007682 5.563445 3.718838 19 H 2.701341 5.614519 5.936631 4.764329 2.436789 11 12 13 14 15 11 S 0.000000 12 O 1.406031 0.000000 13 O 1.404208 2.638213 0.000000 14 C 3.244221 3.650483 4.133960 0.000000 15 H 3.854035 4.198062 4.629779 1.080322 0.000000 16 H 3.140268 3.141342 4.307775 1.081294 1.798777 17 C 3.244368 3.651244 4.134794 2.942738 4.023022 18 H 3.140274 3.141870 4.308246 2.706066 3.729230 19 H 3.854295 4.199250 4.631121 4.023021 5.103277 16 17 18 19 16 H 0.000000 17 C 2.706075 0.000000 18 H 2.091122 1.081292 0.000000 19 H 3.729237 1.080320 1.798780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532459 0.6048815 0.5970507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3837904056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.118263045643E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.86D-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= 27 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 -0.000222407 0.000005307 -0.000294455 2 6 -0.000222236 -0.000004944 -0.000294201 3 6 -0.000103130 0.000008397 -0.000109289 4 6 0.000031835 -0.000005416 0.000067888 5 6 0.000031777 0.000005418 0.000067885 6 6 -0.000103315 -0.000008256 -0.000109385 7 1 -0.000009301 0.000000895 -0.000010766 8 1 0.000014582 0.000001242 0.000015490 9 1 0.000014580 -0.000001250 0.000015494 10 1 -0.000009326 -0.000000883 -0.000010774 11 16 0.000575742 0.000003583 0.000993118 12 8 0.000026884 -0.000001945 0.000154111 13 8 0.000775787 -0.000002643 0.000592754 14 6 -0.000335729 0.000008791 -0.000451548 15 1 -0.000028690 0.000000734 -0.000040565 16 1 -0.000035903 0.000000854 -0.000046343 17 6 -0.000336405 -0.000008372 -0.000452332 18 1 -0.000035973 -0.000000809 -0.000046421 19 1 -0.000028773 -0.000000702 -0.000040661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993118 RMS 0.000239589 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 = 0.004971238 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 = 9.03828 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831268 0.744616 -0.873315 2 6 0 -0.830996 -0.743752 -0.873838 3 6 0 -1.912351 -1.416565 -0.133521 4 6 0 -2.871647 -0.729577 0.515636 5 6 0 -2.871942 0.728716 0.516107 6 6 0 -1.912913 1.416512 -0.132588 7 1 0 -1.898350 -2.506724 -0.140147 8 1 0 -3.671321 -1.229849 1.060352 9 1 0 -3.671830 1.228312 1.061130 10 1 0 -1.899355 2.506680 -0.138513 11 16 0 2.010908 0.000169 0.697483 12 8 0 3.157106 -0.000191 -0.116847 13 8 0 1.665243 -0.001502 2.058510 14 6 0 0.104456 -1.470465 -1.508467 15 1 0 0.114082 -2.550699 -1.513908 16 1 0 0.915682 -1.043940 -2.082189 17 6 0 0.103962 1.472116 -1.507368 18 1 0 0.915382 1.046284 -2.081329 19 1 0 0.113196 2.552356 -1.512048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468824 2.874990 2.438250 1.458293 0.000000 6 C 1.473118 2.527199 2.833078 2.438250 1.346702 7 H 3.499630 2.187606 1.090269 2.129697 3.441892 8 H 3.962761 3.470566 2.134050 1.089250 2.184305 9 H 3.470566 3.962760 3.393866 2.184304 1.089250 10 H 2.187605 3.499629 3.923270 3.441892 2.129696 11 S 3.331602 3.331500 4.253195 4.940136 4.940233 12 O 4.127240 4.126848 5.263629 6.105563 6.105846 13 O 3.922353 3.921837 4.427932 4.847053 4.847501 14 C 2.487083 1.343851 2.441494 3.674656 4.218322 15 H 3.487571 2.137270 2.701511 4.043528 4.877691 16 H 2.777075 2.145020 3.454552 4.603410 4.923367 17 C 1.343851 2.487082 3.781198 4.218323 3.674656 18 H 2.145015 2.777067 4.225596 4.923363 4.603406 19 H 2.137269 3.487569 4.664281 4.877691 4.043528 6 7 8 9 10 6 C 0.000000 7 H 3.923271 0.000000 8 H 3.393867 2.492997 0.000000 9 H 2.134050 4.305669 2.458161 0.000000 10 H 1.090268 5.013404 4.305669 2.492997 0.000000 11 S 4.253401 4.718944 5.825148 5.825297 4.719285 12 O 5.264256 5.642773 7.037419 7.037841 5.643817 13 O 4.428868 4.879490 5.566334 5.567006 4.881008 14 C 3.781198 2.637681 4.573097 5.305332 4.659369 15 H 4.664282 2.437014 4.764529 5.936739 5.614511 16 H 4.225603 3.718876 5.563337 6.007399 4.930438 17 C 2.441495 4.659369 5.305334 4.573098 2.637682 18 H 3.454550 4.930430 6.007394 5.563335 3.718876 19 H 2.701512 5.614510 5.936740 4.764531 2.437016 11 12 13 14 15 11 S 0.000000 12 O 1.406024 0.000000 13 O 1.404237 2.637770 0.000000 14 C 3.265508 3.662920 4.161398 0.000000 15 H 3.872355 4.209141 4.654748 1.080291 0.000000 16 H 3.164848 3.158475 4.335194 1.081281 1.798841 17 C 3.265646 3.663731 4.162287 2.942582 4.022834 18 H 3.164859 3.159055 4.335713 2.705513 3.728584 19 H 3.872596 4.210401 4.656170 4.022832 5.103056 16 17 18 19 16 H 0.000000 17 C 2.705522 0.000000 18 H 2.090225 1.081280 0.000000 19 H 3.728591 1.080289 1.798843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441134 0.6032251 0.5940767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0945651632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.119323969906E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.82D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214553 0.000005246 -0.000282408 2 6 -0.000214371 -0.000004891 -0.000282145 3 6 -0.000099754 0.000008149 -0.000105644 4 6 0.000028676 -0.000005178 0.000061259 5 6 0.000028618 0.000005184 0.000061250 6 6 -0.000099937 -0.000008015 -0.000105757 7 1 -0.000008935 0.000000864 -0.000010298 8 1 0.000013805 0.000001198 0.000014338 9 1 0.000013803 -0.000001206 0.000014340 10 1 -0.000008962 -0.000000854 -0.000010309 11 16 0.000558795 0.000003864 0.000960944 12 8 0.000019636 -0.000002056 0.000145662 13 8 0.000757265 -0.000002774 0.000569887 14 6 -0.000324063 0.000008391 -0.000432029 15 1 -0.000027643 0.000000674 -0.000038645 16 1 -0.000034907 0.000000710 -0.000044390 17 6 -0.000324763 -0.000007996 -0.000432838 18 1 -0.000034980 -0.000000669 -0.000044471 19 1 -0.000027730 -0.000000643 -0.000038745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960944 RMS 0.000231518 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 = 0.005119894 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 = 9.28259 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836690 0.744610 -0.880417 2 6 0 -0.836412 -0.743738 -0.880934 3 6 0 -1.914775 -1.416555 -0.136249 4 6 0 -2.871121 -0.729579 0.517254 5 6 0 -2.871418 0.728718 0.517724 6 6 0 -1.915341 1.416506 -0.135319 7 1 0 -1.901011 -2.506712 -0.143254 8 1 0 -3.668435 -1.229844 1.065415 9 1 0 -3.668946 1.228303 1.066194 10 1 0 -1.902025 2.506672 -0.141624 11 16 0 2.016160 0.000208 0.706475 12 8 0 3.157703 -0.000232 -0.114358 13 8 0 1.679514 -0.001557 2.069793 14 6 0 0.096382 -1.470387 -1.519479 15 1 0 0.105870 -2.550591 -1.525485 16 1 0 0.905834 -1.043519 -2.095425 17 6 0 0.095871 1.472050 -1.518402 18 1 0 0.905514 1.045876 -2.094592 19 1 0 0.104957 2.552259 -1.523657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.874999 2.438246 1.458297 0.000000 6 C 1.473127 2.527189 2.833062 2.438247 1.346700 7 H 3.499611 2.187606 1.090266 2.129691 3.441887 8 H 3.962765 3.470580 2.134053 1.089245 2.184300 9 H 3.470580 3.962764 3.393856 2.184299 1.089245 10 H 2.187605 3.499610 3.923251 3.441887 2.129691 11 S 3.348300 3.348207 4.262588 4.945089 4.945176 12 O 4.134829 4.134417 5.266544 6.105539 6.105833 13 O 3.948643 3.948101 4.448343 4.862990 4.863455 14 C 2.487013 1.343824 2.441511 3.674663 4.218305 15 H 3.487532 2.137302 2.701669 4.043679 4.877788 16 H 2.776696 2.144827 3.454470 4.603264 4.923110 17 C 1.343825 2.487012 3.781148 4.218306 3.674664 18 H 2.144822 2.776687 4.225246 4.923104 4.603260 19 H 2.137300 3.487529 4.664301 4.877788 4.043680 6 7 8 9 10 6 C 0.000000 7 H 3.923252 0.000000 8 H 3.393857 2.493003 0.000000 9 H 2.134053 4.305658 2.458146 0.000000 10 H 1.090265 5.013384 4.305658 2.493003 0.000000 11 S 4.262771 4.727676 5.827219 5.827353 4.727981 12 O 5.267197 5.645695 7.035622 7.036060 5.646783 13 O 4.449315 4.898320 5.578353 5.579049 4.899897 14 C 3.781148 2.637715 4.573115 5.305311 4.659303 15 H 4.664302 2.437223 4.764715 5.936840 5.614500 16 H 4.225254 3.718909 5.563234 6.007131 4.930037 17 C 2.441512 4.659304 5.305312 4.573117 2.637716 18 H 3.454467 4.930028 6.007126 5.563231 3.718909 19 H 2.701670 5.614499 5.936841 4.764717 2.437226 11 12 13 14 15 11 S 0.000000 12 O 1.406019 0.000000 13 O 1.404268 2.637339 0.000000 14 C 3.286803 3.675243 4.188871 0.000000 15 H 3.890685 4.220106 4.679738 1.080262 0.000000 16 H 3.189488 3.175530 4.362717 1.081270 1.798900 17 C 3.286930 3.676108 4.189819 2.942437 4.022659 18 H 3.189504 3.176165 4.363289 2.705001 3.727987 19 H 3.890905 4.221444 4.681248 4.022657 5.102850 16 17 18 19 16 H 0.000000 17 C 2.705010 0.000000 18 H 2.089395 1.081269 0.000000 19 H 3.727994 1.080260 1.798902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351660 0.6015421 0.5911102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8072960115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120347818212E-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=6.42D-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= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-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 -0.000207130 0.000005190 -0.000271128 2 6 -0.000206947 -0.000004845 -0.000270846 3 6 -0.000096619 0.000007923 -0.000102303 4 6 0.000025924 -0.000004984 0.000055306 5 6 0.000025867 0.000004993 0.000055289 6 6 -0.000096813 -0.000007794 -0.000102426 7 1 -0.000008607 0.000000838 -0.000009889 8 1 0.000013105 0.000001159 0.000013290 9 1 0.000013104 -0.000001165 0.000013291 10 1 -0.000008634 -0.000000827 -0.000009901 11 16 0.000542178 0.000004162 0.000930240 12 8 0.000012816 -0.000002171 0.000138100 13 8 0.000739481 -0.000002918 0.000547945 14 6 -0.000312859 0.000008064 -0.000413607 15 1 -0.000026638 0.000000625 -0.000036856 16 1 -0.000033917 0.000000592 -0.000042510 17 6 -0.000313589 -0.000007693 -0.000414444 18 1 -0.000033995 -0.000000551 -0.000042593 19 1 -0.000026728 -0.000000597 -0.000036960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930240 RMS 0.000223838 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 = 0.005292272 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 = 9.52689 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842117 0.744603 -0.887479 2 6 0 -0.841833 -0.743723 -0.887989 3 6 0 -1.917211 -1.416545 -0.138987 4 6 0 -2.870640 -0.729581 0.518775 5 6 0 -2.870939 0.728720 0.519245 6 6 0 -1.917783 1.416499 -0.138060 7 1 0 -1.903674 -2.506699 -0.146349 8 1 0 -3.665615 -1.229838 1.070319 9 1 0 -3.666128 1.228294 1.071100 10 1 0 -1.904696 2.506663 -0.144723 11 16 0 2.021429 0.000252 0.715487 12 8 0 3.158201 -0.000277 -0.111937 13 8 0 1.693942 -0.001618 2.081067 14 6 0 0.088312 -1.470314 -1.530402 15 1 0 0.097673 -2.550488 -1.536924 16 1 0 0.895961 -1.043126 -2.108619 17 6 0 0.087783 1.471987 -1.529349 18 1 0 0.895619 1.045495 -2.107815 19 1 0 0.096733 2.552167 -1.535130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875007 2.438242 1.458301 0.000000 6 C 1.473136 2.527177 2.833044 2.438243 1.346699 7 H 3.499591 2.187606 1.090263 2.129686 3.441882 8 H 3.962768 3.470594 2.134056 1.089240 2.184295 9 H 3.470594 3.962767 3.393846 2.184294 1.089240 10 H 2.187605 3.499590 3.923231 3.441882 2.129685 11 S 3.365034 3.364952 4.272040 4.950120 4.950195 12 O 4.142325 4.141889 5.269379 6.105457 6.105764 13 O 3.975010 3.974440 4.468902 4.879149 4.879633 14 C 2.486946 1.343800 2.441526 3.674671 4.218289 15 H 3.487493 2.137332 2.701817 4.043820 4.877878 16 H 2.776341 2.144646 3.454393 4.603128 4.922869 17 C 1.343800 2.486946 3.781101 4.218291 3.674672 18 H 2.144640 2.776331 4.224919 4.922863 4.603124 19 H 2.137330 3.487491 4.664318 4.877879 4.043822 6 7 8 9 10 6 C 0.000000 7 H 3.923232 0.000000 8 H 3.393847 2.493009 0.000000 9 H 2.134057 4.305647 2.458133 0.000000 10 H 1.090262 5.013362 4.305648 2.493009 0.000000 11 S 4.272199 4.736453 5.829365 5.829481 4.736719 12 O 5.270062 5.648532 7.033777 7.034232 5.649668 13 O 4.469915 4.917281 5.590617 5.591339 4.918923 14 C 3.781100 2.637746 4.573133 5.305291 4.659241 15 H 4.664319 2.437418 4.764889 5.936933 5.614488 16 H 4.224927 3.718939 5.563136 6.006880 4.929661 17 C 2.441527 4.659241 5.305292 4.573135 2.637748 18 H 3.454390 4.929652 6.006874 5.563133 3.718939 19 H 2.701818 5.614487 5.936935 4.764892 2.437421 11 12 13 14 15 11 S 0.000000 12 O 1.406017 0.000000 13 O 1.404301 2.636916 0.000000 14 C 3.308099 3.687447 4.216375 0.000000 15 H 3.909023 4.230957 4.704750 1.080235 0.000000 16 H 3.214170 3.192492 4.390329 1.081259 1.798955 17 C 3.308213 3.688371 4.217388 2.942301 4.022495 18 H 3.214190 3.193187 4.390957 2.704523 3.727429 19 H 3.909220 4.232379 4.706354 4.022493 5.102656 16 17 18 19 16 H 0.000000 17 C 2.704533 0.000000 18 H 2.088620 1.081258 0.000000 19 H 3.727437 1.080233 1.798958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264030 0.5998336 0.5881521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5220605374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.121336272407E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-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= 27 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 -0.000200017 0.000005129 -0.000260425 2 6 -0.000199828 -0.000004796 -0.000260127 3 6 -0.000093663 0.000007719 -0.000099177 4 6 0.000023502 -0.000004833 0.000049895 5 6 0.000023436 0.000004849 0.000049862 6 6 -0.000093856 -0.000007594 -0.000099305 7 1 -0.000008307 0.000000813 -0.000009520 8 1 0.000012468 0.000001124 0.000012324 9 1 0.000012465 -0.000001131 0.000012324 10 1 -0.000008335 -0.000000804 -0.000009536 11 16 0.000525715 0.000004468 0.000900603 12 8 0.000006286 -0.000002293 0.000131200 13 8 0.000722168 -0.000003066 0.000526669 14 6 -0.000301962 0.000007776 -0.000396008 15 1 -0.000025657 0.000000588 -0.000035160 16 1 -0.000032926 0.000000494 -0.000040691 17 6 -0.000302728 -0.000007427 -0.000396880 18 1 -0.000033007 -0.000000456 -0.000040776 19 1 -0.000025754 -0.000000561 -0.000035272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900603 RMS 0.000216437 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 = 0.005492316 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 = 9.77120 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847548 0.744595 -0.894503 2 6 0 -0.847257 -0.743708 -0.895006 3 6 0 -1.919660 -1.416534 -0.141737 4 6 0 -2.870200 -0.729582 0.520205 5 6 0 -2.870500 0.728721 0.520674 6 6 0 -1.920237 1.416492 -0.140814 7 1 0 -1.906340 -2.506686 -0.149437 8 1 0 -3.662855 -1.229833 1.075074 9 1 0 -3.663369 1.228286 1.075855 10 1 0 -1.907372 2.506653 -0.147816 11 16 0 2.026711 0.000300 0.724515 12 8 0 3.158597 -0.000326 -0.109583 13 8 0 1.708530 -0.001683 2.092330 14 6 0 0.080251 -1.470244 -1.541233 15 1 0 0.089497 -2.550390 -1.548228 16 1 0 0.886070 -1.042756 -2.121759 17 6 0 0.079702 1.471928 -1.540206 18 1 0 0.885705 1.045137 -2.120987 19 1 0 0.088527 2.552081 -1.546472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875016 2.468870 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438239 1.346698 7 H 3.499570 2.187606 1.090261 2.129681 3.441876 8 H 3.962771 3.470608 2.134060 1.089235 2.184289 9 H 3.470608 3.962769 3.393836 2.184288 1.089235 10 H 2.187605 3.499569 3.923211 3.441876 2.129680 11 S 3.381799 3.381730 4.281549 4.955220 4.955283 12 O 4.149723 4.149262 5.272132 6.105312 6.105632 13 O 4.001455 4.000854 4.489613 4.895527 4.896030 14 C 2.486882 1.343777 2.441541 3.674679 4.218275 15 H 3.487454 2.137360 2.701955 4.043954 4.877962 16 H 2.776007 2.144476 3.454320 4.603001 4.922643 17 C 1.343777 2.486881 3.781055 4.218277 3.674680 18 H 2.144470 2.775996 4.224610 4.922636 4.602996 19 H 2.137359 3.487452 4.664332 4.877963 4.043955 6 7 8 9 10 6 C 0.000000 7 H 3.923212 0.000000 8 H 3.393838 2.493014 0.000000 9 H 2.134060 4.305636 2.458119 0.000000 10 H 1.090259 5.013339 4.305637 2.493014 0.000000 11 S 4.281682 4.745278 5.831576 5.831673 4.745501 12 O 5.272846 5.651284 7.031877 7.032352 5.652472 13 O 4.490669 4.936380 5.603119 5.603869 4.938092 14 C 3.781054 2.637775 4.573150 5.305272 4.659181 15 H 4.664333 2.437600 4.765053 5.937021 5.614475 16 H 4.224619 3.718966 5.563044 6.006644 4.929308 17 C 2.441542 4.659181 5.305274 4.573152 2.637777 18 H 3.454316 4.929298 6.006637 5.563040 3.718966 19 H 2.701956 5.614474 5.937022 4.765055 2.437604 11 12 13 14 15 11 S 0.000000 12 O 1.406017 0.000000 13 O 1.404336 2.636497 0.000000 14 C 3.329388 3.699526 4.243907 0.000000 15 H 3.927364 4.241686 4.729783 1.080209 0.000000 16 H 3.238875 3.209344 4.418011 1.081249 1.799008 17 C 3.329489 3.700514 4.244989 2.942172 4.022338 18 H 3.238899 3.210105 4.418701 2.704073 3.726905 19 H 3.927534 4.243201 4.731491 4.022336 5.102471 16 17 18 19 16 H 0.000000 17 C 2.704084 0.000000 18 H 2.087894 1.081248 0.000000 19 H 3.726913 1.080207 1.799010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178233 0.5981004 0.5852037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2389317568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.122290522069E-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=6.44D-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= 27 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193096 0.000005060 -0.000250115 2 6 -0.000192902 -0.000004732 -0.000249801 3 6 -0.000090826 0.000007518 -0.000096213 4 6 0.000021317 -0.000004666 0.000044908 5 6 0.000021258 0.000004685 0.000044874 6 6 -0.000091031 -0.000007399 -0.000096364 7 1 -0.000008024 0.000000793 -0.000009179 8 1 0.000011879 0.000001091 0.000011426 9 1 0.000011877 -0.000001096 0.000011426 10 1 -0.000008053 -0.000000783 -0.000009196 11 16 0.000509313 0.000004807 0.000871741 12 8 -0.000000104 -0.000002431 0.000124783 13 8 0.000705099 -0.000003232 0.000505791 14 6 -0.000291231 0.000007532 -0.000379018 15 1 -0.000024710 0.000000553 -0.000033556 16 1 -0.000031919 0.000000410 -0.000038911 17 6 -0.000292034 -0.000007208 -0.000379929 18 1 -0.000032005 -0.000000373 -0.000038999 19 1 -0.000024809 -0.000000529 -0.000033669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871741 RMS 0.000209227 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 = 0.005717594 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 = 10.01550 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852982 0.744587 -0.901491 2 6 0 -0.852684 -0.743692 -0.901985 3 6 0 -1.922123 -1.416522 -0.144501 4 6 0 -2.869798 -0.729583 0.521546 5 6 0 -2.870100 0.728723 0.522015 6 6 0 -1.922706 1.416484 -0.143583 7 1 0 -1.909014 -2.506672 -0.152524 8 1 0 -3.660151 -1.229828 1.079685 9 1 0 -3.660667 1.228278 1.080468 10 1 0 -1.910055 2.506643 -0.150910 11 16 0 2.032004 0.000354 0.733562 12 8 0 3.158884 -0.000379 -0.107293 13 8 0 1.723279 -0.001755 2.103581 14 6 0 0.072202 -1.470176 -1.551974 15 1 0 0.081343 -2.550296 -1.559404 16 1 0 0.876173 -1.042407 -2.134834 17 6 0 0.071631 1.471871 -1.550975 18 1 0 0.875782 1.044800 -2.134095 19 1 0 0.080340 2.551997 -1.557688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473154 0.000000 4 C 2.875023 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438233 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 H 3.499548 2.187606 1.090258 2.129676 3.441870 8 H 3.962773 3.470621 2.134064 1.089230 2.184284 9 H 3.470621 3.962771 3.393826 2.184283 1.089230 10 H 2.187605 3.499547 3.923189 3.441870 2.129675 11 S 3.398592 3.398536 4.291114 4.960385 4.960434 12 O 4.157018 4.156529 5.274797 6.105095 6.105430 13 O 4.027978 4.027343 4.510476 4.912120 4.912645 14 C 2.486819 1.343756 2.441555 3.674688 4.218262 15 H 3.487416 2.137387 2.702086 4.044080 4.878041 16 H 2.775691 2.144317 3.454251 4.602881 4.922429 17 C 1.343756 2.486818 3.781010 4.218263 3.674689 18 H 2.144310 2.775679 4.224318 4.922422 4.602875 19 H 2.137386 3.487413 4.664344 4.878043 4.044081 6 7 8 9 10 6 C 0.000000 7 H 3.923191 0.000000 8 H 3.393828 2.493020 0.000000 9 H 2.134064 4.305626 2.458106 0.000000 10 H 1.090257 5.013316 4.305626 2.493020 0.000000 11 S 4.291217 4.754151 5.833847 5.833922 4.754325 12 O 5.275545 5.653949 7.029914 7.030409 5.655193 13 O 4.511581 4.955620 5.615856 5.616638 4.957409 14 C 3.781010 2.637803 4.573167 5.305254 4.659122 15 H 4.664345 2.437773 4.765208 5.937103 5.614460 16 H 4.224329 3.718991 5.562957 6.006421 4.928973 17 C 2.441557 4.659122 5.305256 4.573169 2.637805 18 H 3.454247 4.928962 6.006413 5.562953 3.718991 19 H 2.702088 5.614459 5.937104 4.765211 2.437777 11 12 13 14 15 11 S 0.000000 12 O 1.406021 0.000000 13 O 1.404375 2.636082 0.000000 14 C 3.350665 3.711470 4.271463 0.000000 15 H 3.945705 4.252289 4.754837 1.080185 0.000000 16 H 3.263585 3.226068 4.445751 1.081241 1.799057 17 C 3.350751 3.712529 4.272622 2.942047 4.022188 18 H 3.263613 3.226900 4.446508 2.703647 3.726409 19 H 3.945846 4.253905 4.756658 4.022185 5.102294 16 17 18 19 16 H 0.000000 17 C 2.703659 0.000000 18 H 2.087207 1.081239 0.000000 19 H 3.726418 1.080182 1.799060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094266 0.5963436 0.5822658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9579839233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.123211357880E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-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= 27 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186290 0.000004961 -0.000240084 2 6 -0.000186093 -0.000004650 -0.000239755 3 6 -0.000088062 0.000007330 -0.000093348 4 6 0.000019324 -0.000004522 0.000040266 5 6 0.000019262 0.000004545 0.000040226 6 6 -0.000088277 -0.000007211 -0.000093514 7 1 -0.000007754 0.000000773 -0.000008862 8 1 0.000011324 0.000001063 0.000010578 9 1 0.000011323 -0.000001067 0.000010577 10 1 -0.000007784 -0.000000762 -0.000008881 11 16 0.000492820 0.000005149 0.000843327 12 8 -0.000006378 -0.000002566 0.000118670 13 8 0.000688083 -0.000003405 0.000485221 14 6 -0.000280571 0.000007297 -0.000362463 15 1 -0.000023767 0.000000527 -0.000032003 16 1 -0.000030891 0.000000338 -0.000037164 17 6 -0.000281418 -0.000006989 -0.000363415 18 1 -0.000030979 -0.000000306 -0.000037255 19 1 -0.000023871 -0.000000503 -0.000032121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843327 RMS 0.000202133 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 = 0.005961853 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 = 10.25981 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858419 0.744578 -0.908442 2 6 0 -0.858113 -0.743677 -0.908928 3 6 0 -1.924600 -1.416511 -0.147282 4 6 0 -2.869433 -0.729584 0.522802 5 6 0 -2.869738 0.728724 0.523270 6 6 0 -1.925190 1.416477 -0.146369 7 1 0 -1.911696 -2.506658 -0.155615 8 1 0 -3.657501 -1.229823 1.084158 9 1 0 -3.658020 1.228271 1.084941 10 1 0 -1.912748 2.506633 -0.154009 11 16 0 2.037304 0.000414 0.742625 12 8 0 3.159057 -0.000438 -0.105068 13 8 0 1.738194 -0.001834 2.114818 14 6 0 0.064169 -1.470110 -1.562622 15 1 0 0.073215 -2.550205 -1.570453 16 1 0 0.866278 -1.042074 -2.147831 17 6 0 0.063574 1.471815 -1.561652 18 1 0 0.865859 1.044480 -2.147129 19 1 0 0.072176 2.551917 -1.568781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527136 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468897 2.875028 2.438228 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438230 1.346697 7 H 3.499526 2.187606 1.090256 2.129672 3.441863 8 H 3.962774 3.470634 2.134067 1.089224 2.184278 9 H 3.470634 3.962772 3.393816 2.184277 1.089225 10 H 2.187605 3.499524 3.923168 3.441863 2.129671 11 S 3.415408 3.415368 4.300732 4.965610 4.965643 12 O 4.164201 4.163682 5.277368 6.104798 6.105149 13 O 4.054581 4.053909 4.531497 4.928931 4.929480 14 C 2.486758 1.343736 2.441570 3.674696 4.218249 15 H 3.487377 2.137413 2.702211 4.044200 4.878116 16 H 2.775391 2.144167 3.454186 4.602768 4.922227 17 C 1.343736 2.486757 3.780966 4.218251 3.674698 18 H 2.144160 2.775379 4.224041 4.922219 4.602762 19 H 2.137411 3.487374 4.664353 4.878118 4.044202 6 7 8 9 10 6 C 0.000000 7 H 3.923169 0.000000 8 H 3.393818 2.493026 0.000000 9 H 2.134068 4.305615 2.458094 0.000000 10 H 1.090254 5.013292 4.305615 2.493026 0.000000 11 S 4.300802 4.763071 5.836174 5.836225 4.763192 12 O 5.278154 5.656521 7.027880 7.028398 5.657827 13 O 4.532654 4.975008 5.628831 5.629647 4.976882 14 C 3.780966 2.637830 4.573184 5.305237 4.659064 15 H 4.664354 2.437937 4.765355 5.937180 5.614444 16 H 4.224052 3.719015 5.562875 6.006210 4.928655 17 C 2.441571 4.659065 5.305239 4.573186 2.637832 18 H 3.454182 4.928643 6.006201 5.562871 3.719016 19 H 2.702212 5.614443 5.937182 4.765358 2.437941 11 12 13 14 15 11 S 0.000000 12 O 1.406028 0.000000 13 O 1.404416 2.635668 0.000000 14 C 3.371923 3.723268 4.299041 0.000000 15 H 3.964043 4.262755 4.779913 1.080162 0.000000 16 H 3.288286 3.242641 4.473535 1.081232 1.799104 17 C 3.371991 3.724403 4.300282 2.941925 4.022042 18 H 3.288318 3.243551 4.474364 2.703242 3.725936 19 H 3.964150 4.264481 4.781857 4.022039 5.102123 16 17 18 19 16 H 0.000000 17 C 2.703254 0.000000 18 H 2.086554 1.081231 0.000000 19 H 3.725946 1.080159 1.799107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012123 0.5945638 0.5793393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6792870507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.124099256807E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179519 0.000004897 -0.000230246 2 6 -0.000179308 -0.000004586 -0.000229895 3 6 -0.000085348 0.000007150 -0.000090529 4 6 0.000017468 -0.000004415 0.000035885 5 6 0.000017405 0.000004443 0.000035834 6 6 -0.000085573 -0.000007037 -0.000090714 7 1 -0.000007497 0.000000752 -0.000008557 8 1 0.000010792 0.000001034 0.000009771 9 1 0.000010791 -0.000001038 0.000009769 10 1 -0.000007529 -0.000000744 -0.000008580 11 16 0.000476218 0.000005500 0.000815202 12 8 -0.000012645 -0.000002709 0.000112752 13 8 0.000670984 -0.000003582 0.000464763 14 6 -0.000269912 0.000007080 -0.000346192 15 1 -0.000022825 0.000000504 -0.000030492 16 1 -0.000029837 0.000000277 -0.000035436 17 6 -0.000270799 -0.000006798 -0.000347185 18 1 -0.000029931 -0.000000246 -0.000035532 19 1 -0.000022935 -0.000000483 -0.000030616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815202 RMS 0.000195102 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 = 0.006243099 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 = 10.50411 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863857 0.744570 -0.915357 2 6 0 -0.863542 -0.743660 -0.915833 3 6 0 -1.927092 -1.416499 -0.150082 4 6 0 -2.869106 -0.729585 0.523972 5 6 0 -2.869413 0.728724 0.524438 6 6 0 -1.927689 1.416469 -0.149175 7 1 0 -1.914390 -2.506644 -0.158716 8 1 0 -3.654906 -1.229818 1.088494 9 1 0 -3.655427 1.228263 1.089277 10 1 0 -1.915454 2.506623 -0.157118 11 16 0 2.042607 0.000480 0.751706 12 8 0 3.159105 -0.000503 -0.102912 13 8 0 1.753279 -0.001920 2.126039 14 6 0 0.056156 -1.470045 -1.573174 15 1 0 0.065117 -2.550117 -1.581375 16 1 0 0.856395 -1.041757 -2.160740 17 6 0 0.055535 1.471761 -1.572237 18 1 0 0.855946 1.044174 -2.160077 19 1 0 0.064039 2.551839 -1.579751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875035 2.468911 1.346696 0.000000 5 C 2.468911 2.875033 2.438223 1.458309 0.000000 6 C 1.473168 2.527119 2.832969 2.438225 1.346697 7 H 3.499503 2.187606 1.090253 2.129668 3.441857 8 H 3.962774 3.470646 2.134071 1.089219 2.184272 9 H 3.470646 3.962773 3.393806 2.184271 1.089220 10 H 2.187605 3.499501 3.923146 3.441857 2.129667 11 S 3.432244 3.432221 4.310402 4.970894 4.970909 12 O 4.171262 4.170710 5.279837 6.104414 6.104783 13 O 4.081267 4.080554 4.552680 4.945963 4.946539 14 C 2.486698 1.343718 2.441584 3.674706 4.218237 15 H 3.487339 2.137438 2.702330 4.044315 4.878188 16 H 2.775105 2.144025 3.454125 4.602661 4.922036 17 C 1.343718 2.486697 3.780924 4.218239 3.674707 18 H 2.144017 2.775092 4.223777 4.922027 4.602655 19 H 2.137436 3.487336 4.664361 4.878190 4.044317 6 7 8 9 10 6 C 0.000000 7 H 3.923147 0.000000 8 H 3.393808 2.493032 0.000000 9 H 2.134072 4.305604 2.458081 0.000000 10 H 1.090252 5.013268 4.305605 2.493032 0.000000 11 S 4.310437 4.772041 5.838554 5.838578 4.772102 12 O 5.280665 5.658995 7.025768 7.026310 5.660368 13 O 4.553894 4.994551 5.642047 5.642900 4.996518 14 C 3.780923 2.637856 4.573201 5.305220 4.659007 15 H 4.664362 2.438093 4.765497 5.937254 5.614427 16 H 4.223789 3.719039 5.562798 6.006009 4.928352 17 C 2.441586 4.659008 5.305222 4.573203 2.637859 18 H 3.454121 4.928338 6.006000 5.562794 3.719040 19 H 2.702331 5.614426 5.937256 4.765500 2.438098 11 12 13 14 15 11 S 0.000000 12 O 1.406037 0.000000 13 O 1.404460 2.635256 0.000000 14 C 3.393155 3.734906 4.326638 0.000000 15 H 3.982372 4.273073 4.805010 1.080140 0.000000 16 H 3.312960 3.259040 4.501349 1.081225 1.799148 17 C 3.393204 3.736125 4.327969 2.941806 4.021900 18 H 3.312997 3.260035 4.502257 2.702853 3.725484 19 H 3.982443 4.274919 4.807088 4.021897 5.101956 16 17 18 19 16 H 0.000000 17 C 2.702866 0.000000 18 H 2.085931 1.081223 0.000000 19 H 3.725494 1.080137 1.799152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931804 0.5927618 0.5764252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4029131051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124954460136E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-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= 27 RMS=3.08D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.60D-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 -0.000172744 0.000004794 -0.000220492 2 6 -0.000172529 -0.000004488 -0.000220130 3 6 -0.000082639 0.000006970 -0.000087728 4 6 0.000015688 -0.000004294 0.000031717 5 6 0.000015629 0.000004327 0.000031661 6 6 -0.000082874 -0.000006864 -0.000087939 7 1 -0.000007245 0.000000733 -0.000008269 8 1 0.000010275 0.000001008 0.000008992 9 1 0.000010271 -0.000001011 0.000008988 10 1 -0.000007279 -0.000000726 -0.000008294 11 16 0.000459474 0.000005889 0.000787194 12 8 -0.000018949 -0.000002866 0.000106948 13 8 0.000653693 -0.000003783 0.000444321 14 6 -0.000259170 0.000006857 -0.000330102 15 1 -0.000021888 0.000000483 -0.000029021 16 1 -0.000028750 0.000000226 -0.000033723 17 6 -0.000260108 -0.000006595 -0.000331150 18 1 -0.000028850 -0.000000195 -0.000033822 19 1 -0.000022006 -0.000000465 -0.000029151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787194 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 = 0.006553533 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 = 10.74842 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869293 0.744560 -0.922235 2 6 0 -0.868970 -0.743644 -0.922700 3 6 0 -1.929601 -1.416488 -0.152903 4 6 0 -2.868817 -0.729585 0.525056 5 6 0 -2.869127 0.728725 0.525521 6 6 0 -1.930205 1.416461 -0.152003 7 1 0 -1.917098 -2.506630 -0.161828 8 1 0 -3.652367 -1.229813 1.092691 9 1 0 -3.652891 1.228256 1.093474 10 1 0 -1.918173 2.506613 -0.160240 11 16 0 2.047912 0.000554 0.760806 12 8 0 3.159020 -0.000574 -0.100828 13 8 0 1.768541 -0.002015 2.137245 14 6 0 0.048169 -1.469981 -1.583626 15 1 0 0.057052 -2.550031 -1.592171 16 1 0 0.846534 -1.041452 -2.173549 17 6 0 0.047519 1.471707 -1.582725 18 1 0 0.846051 1.043881 -2.172929 19 1 0 0.055932 2.551763 -1.590600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527104 1.473175 0.000000 4 C 2.875040 2.468924 1.346696 0.000000 5 C 2.468923 2.875038 2.438218 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438220 1.346697 7 H 3.499479 2.187606 1.090251 2.129664 3.441850 8 H 3.962774 3.470657 2.134075 1.089214 2.184266 9 H 3.470657 3.962772 3.393796 2.184265 1.089214 10 H 2.187605 3.499477 3.923124 3.441850 2.129663 11 S 3.449096 3.449090 4.320125 4.976234 4.976230 12 O 4.178187 4.177598 5.282195 6.103934 6.104322 13 O 4.108037 4.107279 4.574032 4.963225 4.963829 14 C 2.486638 1.343701 2.441598 3.674715 4.218225 15 H 3.487300 2.137461 2.702444 4.044426 4.878256 16 H 2.774831 2.143890 3.454068 4.602560 4.921853 17 C 1.343701 2.486637 3.780881 4.218228 3.674717 18 H 2.143882 2.774817 4.223524 4.921844 4.602553 19 H 2.137459 3.487296 4.664367 4.878258 4.044428 6 7 8 9 10 6 C 0.000000 7 H 3.923126 0.000000 8 H 3.393799 2.493039 0.000000 9 H 2.134076 4.305594 2.458069 0.000000 10 H 1.090249 5.013243 4.305594 2.493039 0.000000 11 S 4.320119 4.781059 5.840987 5.840982 4.781055 12 O 5.283069 5.661361 7.023568 7.024138 5.662809 13 O 4.575309 5.014256 5.655513 5.656408 5.016325 14 C 3.780881 2.637882 4.573218 5.305204 4.658951 15 H 4.664368 2.438244 4.765632 5.937324 5.614409 16 H 4.223537 3.719063 5.562725 6.005817 4.928061 17 C 2.441600 4.658952 5.305207 4.573220 2.637885 18 H 3.454064 4.928047 6.005807 5.562720 3.719064 19 H 2.702446 5.614408 5.937326 4.765636 2.438249 11 12 13 14 15 11 S 0.000000 12 O 1.406050 0.000000 13 O 1.404506 2.634844 0.000000 14 C 3.414354 3.746365 4.354250 0.000000 15 H 4.000689 4.283228 4.830127 1.080119 0.000000 16 H 3.337593 3.275239 4.529180 1.081218 1.799191 17 C 3.414382 3.747676 4.355681 2.941689 4.021760 18 H 3.337634 3.276327 4.530175 2.702480 3.725050 19 H 4.000720 4.285207 4.832353 4.021757 5.101793 16 17 18 19 16 H 0.000000 17 C 2.702493 0.000000 18 H 2.085333 1.081217 0.000000 19 H 3.725060 1.080117 1.799195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853314 0.5909381 0.5735243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1289354939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.125777042563E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-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= 27 RMS=2.97D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-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 -0.000165907 0.000004700 -0.000210783 2 6 -0.000165678 -0.000004399 -0.000210387 3 6 -0.000079948 0.000006789 -0.000084953 4 6 0.000013967 -0.000004183 0.000027728 5 6 0.000013902 0.000004219 0.000027659 6 6 -0.000080198 -0.000006685 -0.000085179 7 1 -0.000006993 0.000000715 -0.000007977 8 1 0.000009762 0.000000980 0.000008241 9 1 0.000009759 -0.000000982 0.000008236 10 1 -0.000007029 -0.000000707 -0.000008004 11 16 0.000442567 0.000006282 0.000759174 12 8 -0.000025313 -0.000003024 0.000101231 13 8 0.000636150 -0.000003989 0.000423813 14 6 -0.000248336 0.000006636 -0.000314148 15 1 -0.000020941 0.000000464 -0.000027562 16 1 -0.000027633 0.000000177 -0.000032020 17 6 -0.000249329 -0.000006395 -0.000315245 18 1 -0.000027739 -0.000000149 -0.000032124 19 1 -0.000021063 -0.000000447 -0.000027699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759174 RMS 0.000181082 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 = 0.006904498 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 = 10.99272 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874726 0.744551 -0.929075 2 6 0 -0.874392 -0.743627 -0.929527 3 6 0 -1.932126 -1.416476 -0.155746 4 6 0 -2.868569 -0.729585 0.526052 5 6 0 -2.868881 0.728726 0.526514 6 6 0 -1.932739 1.416453 -0.154853 7 1 0 -1.919819 -2.506616 -0.164955 8 1 0 -3.649888 -1.229807 1.096748 9 1 0 -3.650415 1.228249 1.097530 10 1 0 -1.920909 2.506603 -0.163380 11 16 0 2.053216 0.000636 0.769926 12 8 0 3.158790 -0.000652 -0.098822 13 8 0 1.783989 -0.002119 2.148434 14 6 0 0.040211 -1.469918 -1.593975 15 1 0 0.049026 -2.549946 -1.602839 16 1 0 0.836705 -1.041159 -2.186245 17 6 0 0.039530 1.471655 -1.593113 18 1 0 0.836185 1.043599 -2.185672 19 1 0 0.047859 2.551688 -1.601326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875044 2.468936 1.346697 0.000000 5 C 2.468936 2.875042 2.438213 1.458311 0.000000 6 C 1.473181 2.527086 2.832930 2.438215 1.346697 7 H 3.499455 2.187605 1.090249 2.129661 3.441844 8 H 3.962773 3.470668 2.134079 1.089209 2.184260 9 H 3.470668 3.962771 3.393786 2.184258 1.089209 10 H 2.187604 3.499453 3.923102 3.441843 2.129660 11 S 3.465957 3.465972 4.329899 4.981633 4.981607 12 O 4.184961 4.184333 5.284432 6.103348 6.103757 13 O 4.134893 4.134086 4.595559 4.980725 4.981361 14 C 2.486579 1.343685 2.441612 3.674725 4.218214 15 H 3.487261 2.137484 2.702554 4.044533 4.878321 16 H 2.774569 2.143763 3.454014 4.602465 4.921679 17 C 1.343685 2.486579 3.780840 4.218217 3.674727 18 H 2.143754 2.774554 4.223282 4.921669 4.602457 19 H 2.137482 3.487257 4.664372 4.878323 4.044535 6 7 8 9 10 6 C 0.000000 7 H 3.923104 0.000000 8 H 3.393789 2.493045 0.000000 9 H 2.134080 4.305583 2.458056 0.000000 10 H 1.090247 5.013219 4.305584 2.493045 0.000000 11 S 4.329849 4.790128 5.843476 5.843438 4.790052 12 O 5.285356 5.663612 7.021275 7.021875 5.665141 13 O 4.596906 5.034131 5.669241 5.670181 5.036312 14 C 3.780839 2.637908 4.573234 5.305188 4.658896 15 H 4.664373 2.438389 4.765764 5.937391 5.614390 16 H 4.223296 3.719086 5.562656 6.005633 4.927781 17 C 2.441615 4.658897 5.305191 4.573237 2.637911 18 H 3.454010 4.927766 6.005623 5.562651 3.719087 19 H 2.702556 5.614389 5.937394 4.765768 2.438394 11 12 13 14 15 11 S 0.000000 12 O 1.406064 0.000000 13 O 1.404555 2.634433 0.000000 14 C 3.435513 3.757626 4.381874 0.000000 15 H 4.018988 4.293204 4.855262 1.080100 0.000000 16 H 3.362169 3.291210 4.557016 1.081213 1.799232 17 C 3.435518 3.759039 4.383414 2.941573 4.021624 18 H 3.362216 3.292399 4.558106 2.702119 3.724631 19 H 4.018975 4.295328 4.857651 4.021620 5.101634 16 17 18 19 16 H 0.000000 17 C 2.702134 0.000000 18 H 2.084758 1.081211 0.000000 19 H 3.724642 1.080097 1.799236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776660 0.5890932 0.5706373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8574292543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.126566973083E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-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= 27 RMS=2.82D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159008 0.000004591 -0.000201086 2 6 -0.000158766 -0.000004295 -0.000200662 3 6 -0.000077237 0.000006604 -0.000082145 4 6 0.000012260 -0.000004069 0.000023881 5 6 0.000012192 0.000004109 0.000023801 6 6 -0.000077500 -0.000006504 -0.000082391 7 1 -0.000006746 0.000000696 -0.000007693 8 1 0.000009248 0.000000953 0.000007508 9 1 0.000009246 -0.000000954 0.000007503 10 1 -0.000006783 -0.000000688 -0.000007722 11 16 0.000425530 0.000006693 0.000731091 12 8 -0.000031754 -0.000003190 0.000095558 13 8 0.000618299 -0.000004207 0.000403184 14 6 -0.000237370 0.000006407 -0.000298259 15 1 -0.000019990 0.000000446 -0.000026125 16 1 -0.000026485 0.000000133 -0.000030328 17 6 -0.000238419 -0.000006186 -0.000299409 18 1 -0.000026598 -0.000000108 -0.000030437 19 1 -0.000020119 -0.000000431 -0.000026269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731091 RMS 0.000174050 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 = 0.007301901 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 = 11.23703 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880153 0.744542 -0.935872 2 6 0 -0.879808 -0.743610 -0.936311 3 6 0 -1.934669 -1.416464 -0.158612 4 6 0 -2.868364 -0.729585 0.526957 5 6 0 -2.868680 0.728726 0.527417 6 6 0 -1.935291 1.416446 -0.157728 7 1 0 -1.922557 -2.506602 -0.168100 8 1 0 -3.647475 -1.229802 1.100658 9 1 0 -3.648005 1.228242 1.101440 10 1 0 -1.923662 2.506592 -0.166538 11 16 0 2.058518 0.000728 0.779066 12 8 0 3.158400 -0.000738 -0.096903 13 8 0 1.799632 -0.002233 2.159605 14 6 0 0.032290 -1.469856 -1.604213 15 1 0 0.041043 -2.549863 -1.613375 16 1 0 0.826918 -1.040876 -2.198816 17 6 0 0.031574 1.471603 -1.603395 18 1 0 0.826357 1.043327 -2.198294 19 1 0 0.039825 2.551615 -1.611925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875048 2.468948 1.346697 0.000000 5 C 2.468947 2.875045 2.438207 1.458311 0.000000 6 C 1.473187 2.527069 2.832910 2.438209 1.346698 7 H 3.499431 2.187605 1.090246 2.129658 3.441837 8 H 3.962772 3.470678 2.134083 1.089204 2.184253 9 H 3.470678 3.962769 3.393777 2.184252 1.089204 10 H 2.187604 3.499428 3.923080 3.441837 2.129657 11 S 3.482824 3.482861 4.339726 4.987092 4.987042 12 O 4.191566 4.190894 5.286535 6.102648 6.103080 13 O 4.161839 4.160978 4.617271 4.998477 4.999148 14 C 2.486522 1.343670 2.441627 3.674735 4.218203 15 H 3.487222 2.137506 2.702660 4.044637 4.878384 16 H 2.774317 2.143642 3.453963 4.602374 4.921512 17 C 1.343671 2.486521 3.780799 4.218206 3.674737 18 H 2.143632 2.774301 4.223049 4.921501 4.602366 19 H 2.137504 3.487218 4.664376 4.878386 4.044639 6 7 8 9 10 6 C 0.000000 7 H 3.923082 0.000000 8 H 3.393779 2.493052 0.000000 9 H 2.134084 4.305573 2.458044 0.000000 10 H 1.090244 5.013195 4.305573 2.493052 0.000000 11 S 4.339626 4.799249 5.846023 5.845949 4.799092 12 O 5.287514 5.665735 7.018881 7.019513 5.667355 13 O 4.618695 5.054184 5.683245 5.684235 5.056488 14 C 3.780798 2.637933 4.573251 5.305173 4.658841 15 H 4.664377 2.438528 4.765890 5.937455 5.614370 16 H 4.223064 3.719109 5.562591 6.005457 4.927513 17 C 2.441629 4.658843 5.305176 4.573254 2.637937 18 H 3.453958 4.927496 6.005446 5.562585 3.719111 19 H 2.702662 5.614369 5.937458 4.765895 2.438535 11 12 13 14 15 11 S 0.000000 12 O 1.406082 0.000000 13 O 1.404606 2.634024 0.000000 14 C 3.456623 3.768668 4.409506 0.000000 15 H 4.037263 4.302981 4.880413 1.080081 0.000000 16 H 3.386673 3.306922 4.584843 1.081207 1.799272 17 C 3.456602 3.770192 4.411167 2.941459 4.021489 18 H 3.386725 3.308223 4.586038 2.701771 3.724226 19 H 4.037201 4.305266 4.882981 4.021486 5.101479 16 17 18 19 16 H 0.000000 17 C 2.701786 0.000000 18 H 2.084204 1.081206 0.000000 19 H 3.724239 1.080078 1.799276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4701857 0.5872274 0.5677649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5884744180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.127324167546E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-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 -0.000152029 0.000004479 -0.000191378 2 6 -0.000151774 -0.000004185 -0.000190926 3 6 -0.000074510 0.000006411 -0.000079309 4 6 0.000010544 -0.000003950 0.000020157 5 6 0.000010474 0.000003997 0.000020068 6 6 -0.000074788 -0.000006314 -0.000079576 7 1 -0.000006497 0.000000676 -0.000007408 8 1 0.000008731 0.000000925 0.000006794 9 1 0.000008728 -0.000000925 0.000006788 10 1 -0.000006536 -0.000000669 -0.000007440 11 16 0.000408398 0.000007118 0.000702903 12 8 -0.000038276 -0.000003362 0.000089931 13 8 0.000600126 -0.000004437 0.000382405 14 6 -0.000226273 0.000006169 -0.000282422 15 1 -0.000019031 0.000000428 -0.000024702 16 1 -0.000025307 0.000000094 -0.000028642 17 6 -0.000227384 -0.000005969 -0.000283633 18 1 -0.000025427 -0.000000071 -0.000028756 19 1 -0.000019168 -0.000000415 -0.000024855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702903 RMS 0.000166995 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 = 0.007754102 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 = 11.48133 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885572 0.744532 -0.942626 2 6 0 -0.885214 -0.743593 -0.943050 3 6 0 -1.937232 -1.416453 -0.161503 4 6 0 -2.868207 -0.729585 0.527766 5 6 0 -2.868526 0.728727 0.528223 6 6 0 -1.937864 1.416438 -0.160630 7 1 0 -1.925313 -2.506588 -0.171264 8 1 0 -3.645134 -1.229797 1.104417 9 1 0 -3.645667 1.228235 1.105197 10 1 0 -1.926434 2.506582 -0.169717 11 16 0 2.063816 0.000829 0.788228 12 8 0 3.157838 -0.000832 -0.095079 13 8 0 1.815481 -0.002360 2.170757 14 6 0 0.024411 -1.469795 -1.614336 15 1 0 0.033110 -2.549782 -1.623775 16 1 0 0.817186 -1.040603 -2.211247 17 6 0 0.023657 1.471551 -1.613565 18 1 0 0.816580 1.043065 -2.210782 19 1 0 0.031834 2.551544 -1.622396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527053 1.473193 0.000000 4 C 2.875051 2.468959 1.346698 0.000000 5 C 2.468959 2.875048 2.438202 1.458312 0.000000 6 C 1.473192 2.527052 2.832891 2.438204 1.346699 7 H 3.499406 2.187604 1.090244 2.129656 3.441830 8 H 3.962770 3.470688 2.134086 1.089199 2.184247 9 H 3.470688 3.962767 3.393767 2.184245 1.089199 10 H 2.187603 3.499404 3.923059 3.441830 2.129654 11 S 3.499691 3.499753 4.349605 4.992614 4.992538 12 O 4.197984 4.197263 5.288490 6.101823 6.102281 13 O 4.188877 4.187956 4.639176 5.016494 5.017204 14 C 2.486465 1.343656 2.441641 3.674746 4.218192 15 H 3.487183 2.137528 2.702762 4.044737 4.878444 16 H 2.774075 2.143526 3.453915 4.602288 4.921352 17 C 1.343657 2.486464 3.780759 4.218196 3.674748 18 H 2.143516 2.774057 4.222825 4.921340 4.602279 19 H 2.137525 3.487179 4.664378 4.878447 4.044739 6 7 8 9 10 6 C 0.000000 7 H 3.923061 0.000000 8 H 3.393770 2.493059 0.000000 9 H 2.134087 4.305563 2.458032 0.000000 10 H 1.090242 5.013171 4.305563 2.493058 0.000000 11 S 4.349451 4.808422 5.848634 5.848520 4.808176 12 O 5.289531 5.667719 7.016379 7.017047 5.669438 13 O 4.640685 5.074423 5.697544 5.698589 5.076863 14 C 3.780758 2.637958 4.573268 5.305158 4.658787 15 H 4.664380 2.438663 4.766013 5.937517 5.614350 16 H 4.222841 3.719133 5.562529 6.005288 4.927254 17 C 2.441644 4.658789 5.305161 4.573271 2.637962 18 H 3.453910 4.927235 6.005276 5.562522 3.719134 19 H 2.702765 5.614349 5.937520 4.766018 2.438670 11 12 13 14 15 11 S 0.000000 12 O 1.406101 0.000000 13 O 1.404659 2.633617 0.000000 14 C 3.477675 3.779465 4.437142 0.000000 15 H 4.055508 4.312538 4.905577 1.080064 0.000000 16 H 3.411088 3.322340 4.612647 1.081203 1.799311 17 C 3.477626 3.781112 4.438935 2.941346 4.021357 18 H 3.411146 3.323765 4.613958 2.701433 3.723835 19 H 4.055392 4.315000 4.908343 4.021354 5.101326 16 17 18 19 16 H 0.000000 17 C 2.701450 0.000000 18 H 2.083668 1.081201 0.000000 19 H 3.723848 1.080060 1.799315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4628924 0.5853411 0.5649081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3221577331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.128048530539E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.05D-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 -0.000144974 0.000004358 -0.000181660 2 6 -0.000144707 -0.000004064 -0.000181179 3 6 -0.000071765 0.000006211 -0.000076435 4 6 0.000008805 -0.000003829 0.000016548 5 6 0.000008732 0.000003880 0.000016448 6 6 -0.000072060 -0.000006116 -0.000076728 7 1 -0.000006248 0.000000655 -0.000007122 8 1 0.000008205 0.000000895 0.000006098 9 1 0.000008202 -0.000000894 0.000006090 10 1 -0.000006290 -0.000000649 -0.000007157 11 16 0.000391222 0.000007561 0.000674602 12 8 -0.000044867 -0.000003541 0.000084368 13 8 0.000581631 -0.000004679 0.000361467 14 6 -0.000215049 0.000005919 -0.000266633 15 1 -0.000018066 0.000000410 -0.000023291 16 1 -0.000024101 0.000000057 -0.000026967 17 6 -0.000216229 -0.000005739 -0.000267911 18 1 -0.000024228 -0.000000036 -0.000027086 19 1 -0.000018211 -0.000000399 -0.000023452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674602 RMS 0.000159919 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 = 0.008271586 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72564 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890978 0.744522 -0.949331 2 6 0 -0.890606 -0.743576 -0.949739 3 6 0 -1.939815 -1.416441 -0.164420 4 6 0 -2.868104 -0.729584 0.528476 5 6 0 -2.868427 0.728727 0.528929 6 6 0 -1.940459 1.416431 -0.163558 7 1 0 -1.928088 -2.506574 -0.174448 8 1 0 -3.642874 -1.229791 1.108015 9 1 0 -3.643411 1.228228 1.108794 10 1 0 -1.929228 2.506572 -0.172919 11 16 0 2.069109 0.000942 0.797414 12 8 0 3.157087 -0.000937 -0.093359 13 8 0 1.831548 -0.002499 2.181889 14 6 0 0.016583 -1.469734 -1.624334 15 1 0 0.025234 -2.549703 -1.634032 16 1 0 0.807520 -1.040340 -2.223526 17 6 0 0.015786 1.471501 -1.623616 18 1 0 0.806864 1.042811 -2.223123 19 1 0 0.023894 2.551474 -1.632731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527035 1.473198 0.000000 4 C 2.875053 2.468970 1.346699 0.000000 5 C 2.468969 2.875050 2.438196 1.458311 0.000000 6 C 1.473197 2.527034 2.832872 2.438199 1.346700 7 H 3.499381 2.187603 1.090242 2.129654 3.441824 8 H 3.962767 3.470697 2.134090 1.089193 2.184240 9 H 3.470697 3.962764 3.393757 2.184238 1.089194 10 H 2.187602 3.499378 3.923037 3.441823 2.129652 11 S 3.516552 3.516641 4.359538 4.998206 4.998101 12 O 4.204192 4.203418 5.290285 6.100863 6.101350 13 O 4.216008 4.215022 4.661285 5.034795 5.035547 14 C 2.486408 1.343643 2.441655 3.674756 4.218182 15 H 3.487144 2.137548 2.702861 4.044833 4.878502 16 H 2.773842 2.143417 3.453870 4.602206 4.921199 17 C 1.343644 2.486408 3.780719 4.218186 3.674758 18 H 2.143406 2.773823 4.222609 4.921186 4.602196 19 H 2.137546 3.487140 4.664380 4.878505 4.044836 6 7 8 9 10 6 C 0.000000 7 H 3.923039 0.000000 8 H 3.393760 2.493066 0.000000 9 H 2.134091 4.305553 2.458019 0.000000 10 H 1.090240 5.013147 4.305553 2.493065 0.000000 11 S 4.359324 4.817648 5.851318 5.851159 4.817305 12 O 5.291393 5.669551 7.013762 7.014470 5.671378 13 O 4.662888 5.094858 5.712158 5.713265 5.097450 14 C 3.780718 2.637983 4.573285 5.305143 4.658734 15 H 4.664382 2.438793 4.766131 5.937576 5.614329 16 H 4.222627 3.719156 5.562470 6.005126 4.927004 17 C 2.441658 4.658735 5.305147 4.573288 2.637987 18 H 3.453865 4.926984 6.005112 5.562463 3.719158 19 H 2.702864 5.614328 5.937579 4.766137 2.438801 11 12 13 14 15 11 S 0.000000 12 O 1.406121 0.000000 13 O 1.404713 2.633213 0.000000 14 C 3.498659 3.789989 4.464775 0.000000 15 H 4.073714 4.321850 4.930748 1.080047 0.000000 16 H 3.435396 3.337429 4.640412 1.081200 1.799348 17 C 3.498580 3.791772 4.466715 2.941235 4.021228 18 H 3.435462 3.338990 4.641851 2.701107 3.723457 19 H 4.073539 4.324508 4.933733 4.021224 5.101177 16 17 18 19 16 H 0.000000 17 C 2.701125 0.000000 18 H 2.083151 1.081197 0.000000 19 H 3.723471 1.080042 1.799352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4557885 0.5834344 0.5620674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0585707254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128740001250E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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= 27 RMS=2.47D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137852 0.000004229 -0.000171933 2 6 -0.000137570 -0.000003934 -0.000171419 3 6 -0.000069006 0.000005996 -0.000073531 4 6 0.000007029 -0.000003699 0.000013050 5 6 0.000006953 0.000003758 0.000012938 6 6 -0.000069319 -0.000005906 -0.000073847 7 1 -0.000005999 0.000000634 -0.000006834 8 1 0.000007668 0.000000864 0.000005419 9 1 0.000007665 -0.000000862 0.000005410 10 1 -0.000006043 -0.000000627 -0.000006873 11 16 0.000374064 0.000008021 0.000646209 12 8 -0.000051508 -0.000003726 0.000078899 13 8 0.000562835 -0.000004935 0.000340372 14 6 -0.000203721 0.000005657 -0.000250913 15 1 -0.000017095 0.000000392 -0.000021892 16 1 -0.000022870 0.000000024 -0.000025302 17 6 -0.000204976 -0.000005498 -0.000252262 18 1 -0.000023006 -0.000000005 -0.000025428 19 1 -0.000017250 -0.000000382 -0.000022062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646209 RMS 0.000152833 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 = 0.008865869 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96994 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896367 0.744512 -0.955984 2 6 0 -0.895980 -0.743559 -0.956373 3 6 0 -1.942420 -1.416429 -0.167364 4 6 0 -2.868060 -0.729583 0.529079 5 6 0 -2.868387 0.728728 0.529529 6 6 0 -1.943077 1.416423 -0.166516 7 1 0 -1.930884 -2.506560 -0.177653 8 1 0 -3.640705 -1.229786 1.111443 9 1 0 -3.641246 1.228221 1.112219 10 1 0 -1.932044 2.506562 -0.176144 11 16 0 2.074395 0.001068 0.806623 12 8 0 3.156131 -0.001052 -0.091755 13 8 0 1.847846 -0.002654 2.192998 14 6 0 0.008813 -1.469675 -1.634199 15 1 0 0.017421 -2.549625 -1.644139 16 1 0 0.797935 -1.040084 -2.235635 17 6 0 0.007968 1.471451 -1.633540 18 1 0 0.797223 1.042567 -2.235301 19 1 0 0.016011 2.551407 -1.642924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875055 2.468980 1.346700 0.000000 5 C 2.468980 2.875052 2.438191 1.458311 0.000000 6 C 1.473202 2.527016 2.832853 2.438194 1.346701 7 H 3.499356 2.187602 1.090240 2.129652 3.441817 8 H 3.962764 3.470705 2.134094 1.089188 2.184233 9 H 3.470705 3.962760 3.393747 2.184231 1.089188 10 H 2.187600 3.499353 3.923015 3.441817 2.129650 11 S 3.533401 3.533519 4.369526 5.003873 5.003736 12 O 4.210166 4.209333 5.291903 6.099760 6.100278 13 O 4.243236 4.242177 4.683609 5.053398 5.054197 14 C 2.486353 1.343631 2.441669 3.674766 4.218172 15 H 3.487106 2.137569 2.702957 4.044927 4.878557 16 H 2.773617 2.143312 3.453827 4.602127 4.921051 17 C 1.343632 2.486352 3.780680 4.218177 3.674769 18 H 2.143300 2.773597 4.222401 4.921038 4.602117 19 H 2.137566 3.487101 4.664381 4.878561 4.044930 6 7 8 9 10 6 C 0.000000 7 H 3.923018 0.000000 8 H 3.393750 2.493073 0.000000 9 H 2.134095 4.305542 2.458007 0.000000 10 H 1.090237 5.013123 4.305543 2.493072 0.000000 11 S 4.369246 4.826931 5.854083 5.853875 4.826478 12 O 5.293085 5.671214 7.011024 7.011776 5.673163 13 O 4.685316 5.115500 5.727112 5.728287 5.118259 14 C 3.780679 2.638007 4.573301 5.305128 4.658681 15 H 4.664383 2.438919 4.766246 5.937632 5.614308 16 H 4.222420 3.719178 5.562413 6.004969 4.926762 17 C 2.441673 4.658683 5.305133 4.573305 2.638011 18 H 3.453822 4.926741 6.004955 5.562406 3.719181 19 H 2.702960 5.614307 5.937636 4.766252 2.438928 11 12 13 14 15 11 S 0.000000 12 O 1.406144 0.000000 13 O 1.404769 2.632814 0.000000 14 C 3.519564 3.800210 4.492398 0.000000 15 H 4.091872 4.330891 4.955920 1.080030 0.000000 16 H 3.459578 3.352148 4.668122 1.081197 1.799384 17 C 3.519452 3.802144 4.494500 2.941126 4.021102 18 H 3.459652 3.353860 4.669704 2.700791 3.723091 19 H 4.091632 4.333766 4.959148 4.021097 5.101032 16 17 18 19 16 H 0.000000 17 C 2.700810 0.000000 18 H 2.082651 1.081194 0.000000 19 H 3.723106 1.080026 1.799389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488774 0.5815075 0.5592436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7978152210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.129398573933E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-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= 27 RMS=2.48D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=6.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130682 0.000004091 -0.000162219 2 6 -0.000130384 -0.000003791 -0.000161667 3 6 -0.000066236 0.000005770 -0.000070591 4 6 0.000005206 -0.000003561 0.000009662 5 6 0.000005127 0.000003626 0.000009536 6 6 -0.000066570 -0.000005681 -0.000070934 7 1 -0.000005750 0.000000610 -0.000006544 8 1 0.000007120 0.000000831 0.000004759 9 1 0.000007116 -0.000000828 0.000004749 10 1 -0.000005797 -0.000000605 -0.000006586 11 16 0.000356992 0.000008498 0.000617760 12 8 -0.000058170 -0.000003918 0.000073570 13 8 0.000543778 -0.000005204 0.000319134 14 6 -0.000192313 0.000005381 -0.000235283 15 1 -0.000016121 0.000000372 -0.000020508 16 1 -0.000021618 -0.000000005 -0.000023654 17 6 -0.000193650 -0.000005243 -0.000236709 18 1 -0.000021763 0.000000024 -0.000023785 19 1 -0.000016285 -0.000000366 -0.000020688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617760 RMS 0.000145754 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 = 0.009552579 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21424 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901737 0.744503 -0.962578 2 6 0 -0.901333 -0.743541 -0.962947 3 6 0 -1.945050 -1.416418 -0.170337 4 6 0 -2.868085 -0.729582 0.529570 5 6 0 -2.868416 0.728728 0.530015 6 6 0 -1.945721 1.416416 -0.169503 7 1 0 -1.933702 -2.506546 -0.180881 8 1 0 -3.638641 -1.229780 1.114688 9 1 0 -3.639186 1.228214 1.115460 10 1 0 -1.934885 2.506553 -0.179396 11 16 0 2.079675 0.001208 0.815857 12 8 0 3.154950 -0.001180 -0.090278 13 8 0 1.864390 -0.002826 2.204083 14 6 0 0.001110 -1.469617 -1.643920 15 1 0 0.009681 -2.549550 -1.654085 16 1 0 0.788444 -1.039838 -2.247556 17 6 0 0.000212 1.471403 -1.643326 18 1 0 0.787669 1.042331 -2.247299 19 1 0 0.008192 2.551341 -1.652967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526999 1.473207 0.000000 4 C 2.875057 2.468990 1.346701 0.000000 5 C 2.468989 2.875053 2.438185 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438189 1.346702 7 H 3.499331 2.187601 1.090238 2.129651 3.441811 8 H 3.962760 3.470713 2.134097 1.089182 2.184226 9 H 3.470713 3.962756 3.393737 2.184223 1.089183 10 H 2.187599 3.499327 3.922994 3.441810 2.129648 11 S 3.550230 3.550380 4.379572 5.009624 5.009451 12 O 4.215883 4.214983 5.293327 6.098502 6.099055 13 O 4.270562 4.269421 4.706160 5.072325 5.073178 14 C 2.486299 1.343619 2.441683 3.674777 4.218162 15 H 3.487069 2.137589 2.703049 4.045018 4.878611 16 H 2.773401 2.143212 3.453787 4.602052 4.920910 17 C 1.343620 2.486298 3.780642 4.218167 3.674779 18 H 2.143199 2.773378 4.222200 4.920895 4.602041 19 H 2.137585 3.487063 4.664381 4.878615 4.045021 6 7 8 9 10 6 C 0.000000 7 H 3.922997 0.000000 8 H 3.393741 2.493080 0.000000 9 H 2.134098 4.305532 2.457994 0.000000 10 H 1.090235 5.013098 4.305533 2.493079 0.000000 11 S 4.379219 4.836270 5.856941 5.856678 4.835697 12 O 5.294592 5.672693 7.008158 7.008959 5.674777 13 O 4.707983 5.136358 5.742434 5.743685 5.139304 14 C 3.780640 2.638029 4.573316 5.305113 4.658629 15 H 4.664383 2.439040 4.766356 5.937686 5.614287 16 H 4.222221 3.719201 5.562359 6.004819 4.926530 17 C 2.441687 4.658631 5.305118 4.573321 2.638035 18 H 3.453781 4.926507 6.004803 5.562352 3.719203 19 H 2.703053 5.614285 5.937691 4.766363 2.439050 11 12 13 14 15 11 S 0.000000 12 O 1.406167 0.000000 13 O 1.404825 2.632421 0.000000 14 C 3.540376 3.810094 4.520001 0.000000 15 H 4.109970 4.339631 4.981084 1.080015 0.000000 16 H 3.483612 3.366454 4.695757 1.081195 1.799419 17 C 3.540229 3.812196 4.522286 2.941020 4.020979 18 H 3.483696 3.368334 4.697497 2.700486 3.722737 19 H 4.109661 4.342747 4.984583 4.020974 5.100891 16 17 18 19 16 H 0.000000 17 C 2.700507 0.000000 18 H 2.082169 1.081192 0.000000 19 H 3.722754 1.080010 1.799424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421630 0.5795605 0.5564375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5400036456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.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) = -0.130024325122E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.50D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123489 0.000003941 -0.000152540 2 6 -0.000123174 -0.000003638 -0.000151949 3 6 -0.000063465 0.000005527 -0.000067630 4 6 0.000003335 -0.000003409 0.000006393 5 6 0.000003250 0.000003481 0.000006252 6 6 -0.000063823 -0.000005441 -0.000068001 7 1 -0.000005501 0.000000585 -0.000006253 8 1 0.000006560 0.000000795 0.000004120 9 1 0.000006556 -0.000000791 0.000004108 10 1 -0.000005551 -0.000000580 -0.000006299 11 16 0.000340084 0.000008995 0.000589312 12 8 -0.000064826 -0.000004116 0.000068436 13 8 0.000524504 -0.000005490 0.000297774 14 6 -0.000180858 0.000005094 -0.000219781 15 1 -0.000015145 0.000000353 -0.000019138 16 1 -0.000020348 -0.000000033 -0.000022023 17 6 -0.000182285 -0.000004975 -0.000221290 18 1 -0.000020503 0.000000050 -0.000022162 19 1 -0.000015322 -0.000000348 -0.000019329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589312 RMS 0.000138701 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 = 0.010350025 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45855 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907083 0.744493 -0.969109 2 6 0 -0.906659 -0.743524 -0.969454 3 6 0 -1.947707 -1.416406 -0.173338 4 6 0 -2.868185 -0.729580 0.529939 5 6 0 -2.868522 0.728729 0.530378 6 6 0 -1.948394 1.416409 -0.172522 7 1 0 -1.936545 -2.506531 -0.184132 8 1 0 -3.636695 -1.229774 1.117737 9 1 0 -3.637245 1.228208 1.118505 10 1 0 -1.937754 2.506543 -0.182674 11 16 0 2.084945 0.001365 0.825116 12 8 0 3.153526 -0.001322 -0.088941 13 8 0 1.881196 -0.003018 2.215138 14 6 0 -0.006516 -1.469560 -1.653483 15 1 0 0.002025 -2.549477 -1.663859 16 1 0 0.779064 -1.039600 -2.259270 17 6 0 -0.007473 1.471357 -1.652963 18 1 0 0.778219 1.042103 -2.259099 19 1 0 0.000446 2.551277 -1.662850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526981 1.473212 0.000000 4 C 2.875058 2.469000 1.346702 0.000000 5 C 2.468999 2.875054 2.438180 1.458309 0.000000 6 C 1.473211 2.526979 2.832815 2.438183 1.346703 7 H 3.499305 2.187599 1.090236 2.129649 3.441804 8 H 3.962756 3.470720 2.134100 1.089177 2.184218 9 H 3.470720 3.962752 3.393726 2.184216 1.089177 10 H 2.187597 3.499302 3.922972 3.441804 2.129647 11 S 3.567032 3.567217 4.389678 5.015467 5.015254 12 O 4.221313 4.220340 5.294541 6.097080 6.097672 13 O 4.297988 4.296756 4.728951 5.091602 5.092513 14 C 2.486246 1.343608 2.441696 3.674786 4.218152 15 H 3.487032 2.137608 2.703138 4.045105 4.878663 16 H 2.773192 2.143117 3.453748 4.601981 4.920774 17 C 1.343609 2.486246 3.780605 4.218158 3.674790 18 H 2.143103 2.773168 4.222007 4.920758 4.601968 19 H 2.137605 3.487026 4.664381 4.878667 4.045109 6 7 8 9 10 6 C 0.000000 7 H 3.922975 0.000000 8 H 3.393731 2.493087 0.000000 9 H 2.134101 4.305522 2.457981 0.000000 10 H 1.090233 5.013074 4.305523 2.493086 0.000000 11 S 4.389243 4.845669 5.859906 5.859581 4.844963 12 O 5.295899 5.673972 7.005160 7.006015 5.676206 13 O 4.730904 5.157443 5.758154 5.759489 5.160598 14 C 3.780603 2.638051 4.573331 5.305098 4.658579 15 H 4.664383 2.439157 4.766463 5.937738 5.614266 16 H 4.222029 3.719222 5.562308 6.004674 4.926305 17 C 2.441700 4.658581 5.305104 4.573336 2.638057 18 H 3.453742 4.926280 6.004657 5.562299 3.719225 19 H 2.703142 5.614264 5.937743 4.766471 2.439168 11 12 13 14 15 11 S 0.000000 12 O 1.406191 0.000000 13 O 1.404882 2.632034 0.000000 14 C 3.561079 3.819605 4.547574 0.000000 15 H 4.127996 4.348036 5.006231 1.080000 0.000000 16 H 3.507474 3.380299 4.723296 1.081193 1.799453 17 C 3.560895 3.821894 4.550061 2.940917 4.020859 18 H 3.507571 3.382367 4.725212 2.700191 3.722396 19 H 4.127610 4.351422 5.010033 4.020854 5.100754 16 17 18 19 16 H 0.000000 17 C 2.700214 0.000000 18 H 2.081703 1.081190 0.000000 19 H 3.722414 1.079994 1.799459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356503 0.5775932 0.5536500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2852620060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000001 -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) = -0.130617429808E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.52D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.10D-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 -0.000116301 0.000003781 -0.000142917 2 6 -0.000115966 -0.000003473 -0.000142283 3 6 -0.000060700 0.000005268 -0.000064657 4 6 0.000001409 -0.000003246 0.000003245 5 6 0.000001319 0.000003326 0.000003088 6 6 -0.000061084 -0.000005183 -0.000065059 7 1 -0.000005252 0.000000558 -0.000005960 8 1 0.000005988 0.000000756 0.000003506 9 1 0.000005984 -0.000000751 0.000003493 10 1 -0.000005306 -0.000000553 -0.000006010 11 16 0.000323431 0.000009513 0.000560942 12 8 -0.000071441 -0.000004323 0.000063553 13 8 0.000505065 -0.000005792 0.000276315 14 6 -0.000169396 0.000004795 -0.000204449 15 1 -0.000014173 0.000000333 -0.000017789 16 1 -0.000019064 -0.000000055 -0.000020416 17 6 -0.000170921 -0.000004694 -0.000206049 18 1 -0.000019230 0.000000070 -0.000020563 19 1 -0.000014361 -0.000000329 -0.000017993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560942 RMS 0.000131699 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 = 0.011282142 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70285 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912399 0.744483 -0.975568 2 6 0 -0.911953 -0.743506 -0.975887 3 6 0 -1.950394 -1.416394 -0.176369 4 6 0 -2.868373 -0.729579 0.530178 5 6 0 -2.868716 0.728729 0.530611 6 6 0 -1.951098 1.416402 -0.175573 7 1 0 -1.939414 -2.506517 -0.187407 8 1 0 -3.634883 -1.229767 1.120574 9 1 0 -3.635440 1.228201 1.121337 10 1 0 -1.940653 2.506533 -0.185980 11 16 0 2.090207 0.001541 0.834400 12 8 0 3.151838 -0.001481 -0.087757 13 8 0 1.898281 -0.003233 2.226160 14 6 0 -0.014052 -1.469505 -1.662876 15 1 0 -0.005537 -2.549406 -1.673447 16 1 0 0.769814 -1.039371 -2.270754 17 6 0 -0.015077 1.471312 -1.662439 18 1 0 0.768890 1.041884 -2.270680 19 1 0 -0.007217 2.551216 -1.672560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526963 1.473216 0.000000 4 C 2.875059 2.469009 1.346704 0.000000 5 C 2.469008 2.875054 2.438174 1.458308 0.000000 6 C 1.473215 2.526961 2.832796 2.438178 1.346704 7 H 3.499280 2.187597 1.090234 2.129648 3.441798 8 H 3.962751 3.470727 2.134103 1.089171 2.184211 9 H 3.470727 3.962747 3.393716 2.184208 1.089172 10 H 2.187596 3.499276 3.922951 3.441797 2.129646 11 S 3.583796 3.584020 4.399847 5.021414 5.021156 12 O 4.226428 4.225373 5.295527 6.095483 6.096118 13 O 4.325512 4.324178 4.751996 5.111254 5.112231 14 C 2.486195 1.343598 2.441709 3.674796 4.218143 15 H 3.486995 2.137627 2.703224 4.045190 4.878712 16 H 2.772992 2.143026 3.453712 4.601913 4.920643 17 C 1.343599 2.486194 3.780569 4.218150 3.674800 18 H 2.143011 2.772966 4.221821 4.920627 4.601899 19 H 2.137623 3.486989 4.664381 4.878717 4.045194 6 7 8 9 10 6 C 0.000000 7 H 3.922954 0.000000 8 H 3.393721 2.493094 0.000000 9 H 2.134104 4.305512 2.457969 0.000000 10 H 1.090231 5.013050 4.305513 2.493093 0.000000 11 S 4.399322 4.855131 5.862992 5.862599 4.854276 12 O 5.296987 5.675032 7.002024 7.002940 5.677433 13 O 4.754093 5.178768 5.774306 5.775736 5.182157 14 C 3.780566 2.638071 4.573345 5.305084 4.658529 15 H 4.664383 2.439269 4.766565 5.937788 5.614245 16 H 4.221845 3.719243 5.562258 6.004534 4.926089 17 C 2.441713 4.658531 5.305091 4.573351 2.638078 18 H 3.453704 4.926062 6.004517 5.562249 3.719246 19 H 2.703229 5.614243 5.937793 4.766574 2.439280 11 12 13 14 15 11 S 0.000000 12 O 1.406216 0.000000 13 O 1.404939 2.631657 0.000000 14 C 3.581657 3.828702 4.575103 0.000000 15 H 4.145934 4.356071 5.031346 1.079986 0.000000 16 H 3.531136 3.393631 4.750711 1.081193 1.799486 17 C 3.581432 3.831200 4.577818 2.940818 4.020744 18 H 3.531249 3.395910 4.752826 2.699907 3.722067 19 H 4.145465 4.359759 5.035489 4.020738 5.100622 16 17 18 19 16 H 0.000000 17 C 2.699932 0.000000 18 H 2.081255 1.081189 0.000000 19 H 3.722086 1.079980 1.799492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293451 0.5756057 0.5508818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0337307614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 0.000001 -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) = -0.131178174823E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.55D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.91D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109152 0.000003607 -0.000133388 2 6 -0.000108799 -0.000003290 -0.000132709 3 6 -0.000057950 0.000004989 -0.000061677 4 6 -0.000000567 -0.000003061 0.000000232 5 6 -0.000000662 0.000003149 0.000000059 6 6 -0.000058364 -0.000004905 -0.000062115 7 1 -0.000005007 0.000000531 -0.000005669 8 1 0.000005404 0.000000714 0.000002915 9 1 0.000005399 -0.000000708 0.000002901 10 1 -0.000005065 -0.000000526 -0.000005723 11 16 0.000307116 0.000010056 0.000532733 12 8 -0.000077985 -0.000004540 0.000058992 13 8 0.000485526 -0.000006113 0.000254775 14 6 -0.000157964 0.000004477 -0.000189327 15 1 -0.000013203 0.000000311 -0.000016457 16 1 -0.000017773 -0.000000072 -0.000018843 17 6 -0.000159598 -0.000004395 -0.000191028 18 1 -0.000017951 0.000000086 -0.000018998 19 1 -0.000013404 -0.000000310 -0.000016674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532733 RMS 0.000124775 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 = 0.012377929 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94715 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917680 0.744474 -0.981947 2 6 0 -0.917209 -0.743488 -0.982236 3 6 0 -1.953113 -1.416382 -0.179432 4 6 0 -2.868659 -0.729577 0.530277 5 6 0 -2.869009 0.728730 0.530703 6 6 0 -1.953838 1.416396 -0.178659 7 1 0 -1.942313 -2.506502 -0.190707 8 1 0 -3.633225 -1.229761 1.123182 9 1 0 -3.633789 1.228195 1.123939 10 1 0 -1.943585 2.506524 -0.189315 11 16 0 2.095459 0.001738 0.843708 12 8 0 3.149864 -0.001657 -0.086740 13 8 0 1.915662 -0.003473 2.237142 14 6 0 -0.021485 -1.469452 -1.672080 15 1 0 -0.012991 -2.549337 -1.682832 16 1 0 0.760714 -1.039150 -2.281984 17 6 0 -0.022587 1.471270 -1.671737 18 1 0 0.759700 1.041673 -2.282019 19 1 0 -0.014786 2.551157 -1.682084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526945 1.473220 0.000000 4 C 2.875060 2.469018 1.346705 0.000000 5 C 2.469017 2.875054 2.438168 1.458307 0.000000 6 C 1.473219 2.526942 2.832778 2.438172 1.346706 7 H 3.499254 2.187595 1.090232 2.129648 3.441791 8 H 3.962746 3.470733 2.134106 1.089165 2.184203 9 H 3.470733 3.962741 3.393705 2.184200 1.089166 10 H 2.187594 3.499250 3.922929 3.441790 2.129645 11 S 3.600512 3.600779 4.410081 5.027478 5.027170 12 O 4.231196 4.230049 5.296264 6.093701 6.094386 13 O 4.353136 4.351687 4.775307 5.131310 5.132362 14 C 2.486145 1.343588 2.441721 3.674805 4.218134 15 H 3.486960 2.137646 2.703307 4.045271 4.878760 16 H 2.772799 2.142939 3.453677 4.601847 4.920518 17 C 1.343589 2.486144 3.780533 4.218141 3.674809 18 H 2.142922 2.772771 4.221641 4.920500 4.601833 19 H 2.137642 3.486953 4.664380 4.878765 4.045276 6 7 8 9 10 6 C 0.000000 7 H 3.922933 0.000000 8 H 3.393711 2.493102 0.000000 9 H 2.134107 4.305502 2.457956 0.000000 10 H 1.090228 5.013026 4.305503 2.493100 0.000000 11 S 4.409456 4.864657 5.866219 5.865749 4.863637 12 O 5.297839 5.675855 6.998746 6.999730 5.678443 13 O 4.777568 5.200344 5.790927 5.792463 5.203996 14 C 3.780531 2.638090 4.573358 5.305069 4.658481 15 H 4.664382 2.439376 4.766664 5.937835 5.614224 16 H 4.221667 3.719263 5.562211 6.004400 4.925880 17 C 2.441726 4.658483 5.305077 4.573365 2.638097 18 H 3.453669 4.925851 6.004381 5.562201 3.719267 19 H 2.703312 5.614221 5.937841 4.766674 2.439389 11 12 13 14 15 11 S 0.000000 12 O 1.406241 0.000000 13 O 1.404996 2.631289 0.000000 14 C 3.602089 3.837341 4.602570 0.000000 15 H 4.163767 4.363695 5.056414 1.079972 0.000000 16 H 3.554566 3.406395 4.777973 1.081193 1.799519 17 C 3.601820 3.840075 4.605541 2.940722 4.020634 18 H 3.554699 3.408911 4.780313 2.699634 3.721751 19 H 4.163208 4.367722 5.060939 4.020627 5.100494 16 17 18 19 16 H 0.000000 17 C 2.699661 0.000000 18 H 2.080823 1.081189 0.000000 19 H 3.721772 1.079965 1.799525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232546 0.5735978 0.5481340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7855707756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000373 0.000000 -0.000463 Rot= 1.000000 0.000001 -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) = -0.131706965821E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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= 27 RMS=2.57D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102056 0.000003418 -0.000123991 2 6 -0.000101678 -0.000003088 -0.000123257 3 6 -0.000055252 0.000004692 -0.000058699 4 6 -0.000002578 -0.000002879 -0.000002643 5 6 -0.000002680 0.000002976 -0.000002836 6 6 -0.000055697 -0.000004608 -0.000059171 7 1 -0.000004764 0.000000498 -0.000005376 8 1 0.000004809 0.000000671 0.000002352 9 1 0.000004805 -0.000000663 0.000002337 10 1 -0.000004827 -0.000000495 -0.000005435 11 16 0.000291220 0.000010627 0.000504731 12 8 -0.000084411 -0.000004767 0.000054814 13 8 0.000465946 -0.000006456 0.000233227 14 6 -0.000146615 0.000004156 -0.000174473 15 1 -0.000012246 0.000000289 -0.000015155 16 1 -0.000016479 -0.000000090 -0.000017297 17 6 -0.000148364 -0.000004094 -0.000176280 18 1 -0.000016669 0.000000103 -0.000017461 19 1 -0.000012463 -0.000000289 -0.000015387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504731 RMS 0.000117954 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 = 0.013662529 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19145 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922921 0.744465 -0.988238 2 6 0 -0.922421 -0.743471 -0.988493 3 6 0 -1.955869 -1.416369 -0.182527 4 6 0 -2.869057 -0.729574 0.530225 5 6 0 -2.869416 0.728731 0.530642 6 6 0 -1.956618 1.416389 -0.181780 7 1 0 -1.945245 -2.506487 -0.194031 8 1 0 -3.631742 -1.229754 1.125541 9 1 0 -3.632313 1.228189 1.126292 10 1 0 -1.946555 2.506514 -0.192681 11 16 0 2.100701 0.001961 0.853038 12 8 0 3.147580 -0.001854 -0.085905 13 8 0 1.933360 -0.003744 2.248077 14 6 0 -0.028802 -1.469401 -1.681078 15 1 0 -0.020323 -2.549271 -1.691996 16 1 0 0.751787 -1.038937 -2.292930 17 6 0 -0.029991 1.471230 -1.680840 18 1 0 0.750670 1.041471 -2.293088 19 1 0 -0.022248 2.551101 -1.691406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526926 1.473223 0.000000 4 C 2.875060 2.469027 1.346706 0.000000 5 C 2.469026 2.875054 2.438162 1.458305 0.000000 6 C 1.473223 2.526924 2.832759 2.438167 1.346707 7 H 3.499229 2.187593 1.090230 2.129647 3.441784 8 H 3.962741 3.470739 2.134108 1.089159 2.184195 9 H 3.470739 3.962735 3.393694 2.184191 1.089160 10 H 2.187591 3.499224 3.922908 3.441784 2.129644 11 S 3.617168 3.617482 4.420386 5.033672 5.033309 12 O 4.235585 4.234333 5.296733 6.091726 6.092465 13 O 4.380856 4.379278 4.798901 5.151802 5.152937 14 C 2.486097 1.343579 2.441731 3.674814 4.218125 15 H 3.486926 2.137665 2.703386 4.045349 4.878805 16 H 2.772614 2.142855 3.453644 4.601785 4.920398 17 C 1.343580 2.486096 3.780499 4.218133 3.674819 18 H 2.142838 2.772584 4.221469 4.920379 4.601769 19 H 2.137660 3.486919 4.664378 4.878812 4.045355 6 7 8 9 10 6 C 0.000000 7 H 3.922912 0.000000 8 H 3.393700 2.493109 0.000000 9 H 2.134110 4.305491 2.457943 0.000000 10 H 1.090226 5.013002 4.305492 2.493108 0.000000 11 S 4.419649 4.874253 5.869606 5.869051 4.873048 12 O 5.298438 5.676420 6.995323 6.996383 5.679219 13 O 4.801345 5.222183 5.808059 5.809714 5.226131 14 C 3.780496 2.638107 4.573370 5.305055 4.658434 15 H 4.664381 2.439478 4.766758 5.937880 5.614203 16 H 4.221497 3.719282 5.562165 6.004271 4.925680 17 C 2.441737 4.658436 5.305063 4.573378 2.638115 18 H 3.453635 4.925648 6.004250 5.562155 3.719286 19 H 2.703392 5.614200 5.937887 4.766769 2.439492 11 12 13 14 15 11 S 0.000000 12 O 1.406266 0.000000 13 O 1.405052 2.630933 0.000000 14 C 3.622351 3.845474 4.629955 0.000000 15 H 4.181474 4.370866 5.081413 1.079958 0.000000 16 H 3.577730 3.418527 4.805048 1.081194 1.799551 17 C 3.622035 3.848474 4.633216 2.940631 4.020528 18 H 3.577886 3.421310 4.807641 2.699373 3.721447 19 H 4.180816 4.375275 5.086371 4.020521 5.100372 16 17 18 19 16 H 0.000000 17 C 2.699402 0.000000 18 H 2.080409 1.081190 0.000000 19 H 3.721470 1.079951 1.799557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4173870 0.5715692 0.5454077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5409614710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000372 0.000000 -0.000459 Rot= 1.000000 0.000001 -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) = -0.132204330833E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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= 27 RMS=2.59D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.55D-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 -0.000095063 0.000003214 -0.000114748 2 6 -0.000094663 -0.000002871 -0.000113961 3 6 -0.000052591 0.000004373 -0.000055741 4 6 -0.000004635 -0.000002677 -0.000005368 5 6 -0.000004743 0.000002784 -0.000005581 6 6 -0.000053075 -0.000004289 -0.000056254 7 1 -0.000004527 0.000000465 -0.000005087 8 1 0.000004207 0.000000623 0.000001820 9 1 0.000004200 -0.000000614 0.000001802 10 1 -0.000004594 -0.000000462 -0.000005150 11 16 0.000275839 0.000011226 0.000477038 12 8 -0.000090695 -0.000005003 0.000051091 13 8 0.000446390 -0.000006821 0.000211682 14 6 -0.000135383 0.000003820 -0.000159923 15 1 -0.000011299 0.000000265 -0.000013880 16 1 -0.000015185 -0.000000101 -0.000015794 17 6 -0.000137261 -0.000003776 -0.000161850 18 1 -0.000015390 0.000000113 -0.000015969 19 1 -0.000011531 -0.000000268 -0.000014126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477038 RMS 0.000111266 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 = 0.015177822 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43575 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928115 0.744457 -0.994430 2 6 0 -0.927583 -0.743453 -0.994646 3 6 0 -1.958666 -1.416356 -0.185655 4 6 0 -2.869584 -0.729571 0.530009 5 6 0 -2.869951 0.728732 0.530416 6 6 0 -1.959442 1.416383 -0.184939 7 1 0 -1.948213 -2.506472 -0.197381 8 1 0 -3.630457 -1.229746 1.127630 9 1 0 -3.631038 1.228183 1.128372 10 1 0 -1.949567 2.506505 -0.196079 11 16 0 2.105932 0.002212 0.862387 12 8 0 3.144963 -0.002075 -0.085268 13 8 0 1.951395 -0.004050 2.258956 14 6 0 -0.035984 -1.469352 -1.689846 15 1 0 -0.027515 -2.549207 -1.700917 16 1 0 0.743059 -1.038733 -2.303560 17 6 0 -0.037273 1.471192 -1.689729 18 1 0 0.741825 1.041278 -2.303858 19 1 0 -0.029589 2.551048 -1.700507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526908 1.473227 0.000000 4 C 2.875061 2.469035 1.346707 0.000000 5 C 2.469034 2.875054 2.438155 1.458303 0.000000 6 C 1.473227 2.526905 2.832740 2.438161 1.346708 7 H 3.499203 2.187591 1.090228 2.129647 3.441777 8 H 3.962735 3.470745 2.134111 1.089153 2.184187 9 H 3.470745 3.962729 3.393683 2.184182 1.089154 10 H 2.187589 3.499198 3.922886 3.441777 2.129643 11 S 3.633749 3.634116 4.430765 5.040013 5.039588 12 O 4.239558 4.238188 5.296914 6.089547 6.090348 13 O 4.408669 4.406944 4.822790 5.172762 5.173992 14 C 2.486051 1.343570 2.441742 3.674822 4.218116 15 H 3.486893 2.137683 2.703463 4.045425 4.878849 16 H 2.772437 2.142776 3.453612 4.601726 4.920283 17 C 1.343572 2.486050 3.780466 4.218126 3.674827 18 H 2.142756 2.772404 4.221303 4.920263 4.601709 19 H 2.137678 3.486885 4.664377 4.878856 4.045431 6 7 8 9 10 6 C 0.000000 7 H 3.922891 0.000000 8 H 3.393690 2.493116 0.000000 9 H 2.134112 4.305481 2.457930 0.000000 10 H 1.090224 5.012977 4.305482 2.493115 0.000000 11 S 4.429903 4.883921 5.873179 5.872527 4.882510 12 O 5.298765 5.676708 6.991753 6.992899 5.679744 13 O 4.825443 5.244296 5.825744 5.827535 5.248580 14 C 3.780463 2.638122 4.573381 5.305040 4.658388 15 H 4.664380 2.439575 4.766849 5.937923 5.614183 16 H 4.221334 3.719299 5.562121 6.004147 4.925487 17 C 2.441748 4.658391 5.305050 4.573389 2.638131 18 H 3.453602 4.925452 6.004125 5.562110 3.719304 19 H 2.703469 5.614180 5.937930 4.766860 2.439591 11 12 13 14 15 11 S 0.000000 12 O 1.406291 0.000000 13 O 1.405108 2.630589 0.000000 14 C 3.642416 3.853050 4.657233 0.000000 15 H 4.199030 4.377535 5.106320 1.079945 0.000000 16 H 3.600584 3.429960 4.831894 1.081196 1.799582 17 C 3.642050 3.856351 4.660821 2.940544 4.020427 18 H 3.600771 3.433045 4.834774 2.699122 3.721156 19 H 4.198266 4.382376 5.111768 4.020419 5.100256 16 17 18 19 16 H 0.000000 17 C 2.699154 0.000000 18 H 2.080011 1.081192 0.000000 19 H 3.721181 1.079937 1.799589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117522 0.5695198 0.5427038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3001090170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000370 0.000001 -0.000453 Rot= 1.000000 0.000001 -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) = -0.132670920564E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.62D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.70D-09 Max=5.74D-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 -0.000088207 0.000002993 -0.000105696 2 6 -0.000087782 -0.000002636 -0.000104847 3 6 -0.000049989 0.000004033 -0.000052822 4 6 -0.000006726 -0.000002453 -0.000007934 5 6 -0.000006844 0.000002571 -0.000008171 6 6 -0.000050513 -0.000003948 -0.000053378 7 1 -0.000004293 0.000000431 -0.000004800 8 1 0.000003596 0.000000573 0.000001321 9 1 0.000003590 -0.000000562 0.000001301 10 1 -0.000004367 -0.000000427 -0.000004868 11 16 0.000261053 0.000011866 0.000449739 12 8 -0.000096799 -0.000005254 0.000047885 13 8 0.000426925 -0.000007219 0.000190171 14 6 -0.000124311 0.000003474 -0.000145725 15 1 -0.000010368 0.000000241 -0.000012637 16 1 -0.000013897 -0.000000107 -0.000014335 17 6 -0.000126331 -0.000003448 -0.000147784 18 1 -0.000014117 0.000000118 -0.000014521 19 1 -0.000010617 -0.000000246 -0.000012900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449739 RMS 0.000104741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.016969649 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68005 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933255 0.744449 -1.000510 2 6 0 -0.932685 -0.743434 -1.000682 3 6 0 -1.961509 -1.416343 -0.188818 4 6 0 -2.870255 -0.729568 0.529616 5 6 0 -2.870633 0.728733 0.530010 6 6 0 -1.962317 1.416377 -0.188137 7 1 0 -1.951222 -2.506456 -0.200756 8 1 0 -3.629398 -1.229739 1.129424 9 1 0 -3.629990 1.228177 1.130155 10 1 0 -1.952627 2.506496 -0.199511 11 16 0 2.111151 0.002496 0.871751 12 8 0 3.141987 -0.002325 -0.084846 13 8 0 1.969787 -0.004397 2.269767 14 6 0 -0.043013 -1.469305 -1.698359 15 1 0 -0.034547 -2.549146 -1.709568 16 1 0 0.734559 -1.038537 -2.313836 17 6 0 -0.044416 1.471158 -1.698381 18 1 0 0.733192 1.041093 -2.314295 19 1 0 -0.036792 2.550999 -1.709364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526890 1.473231 0.000000 4 C 2.875061 2.469044 1.346709 0.000000 5 C 2.469043 2.875054 2.438149 1.458301 0.000000 6 C 1.473230 2.526887 2.832721 2.438155 1.346710 7 H 3.499178 2.187588 1.090227 2.129647 3.441770 8 H 3.962729 3.470750 2.134113 1.089146 2.184178 9 H 3.470750 3.962722 3.393671 2.184173 1.089147 10 H 2.187586 3.499172 3.922864 3.441770 2.129643 11 S 3.650241 3.650664 4.441224 5.046521 5.046025 12 O 4.243078 4.241574 5.296785 6.087158 6.088028 13 O 4.436568 4.434676 4.846990 5.194227 5.195565 14 C 2.486006 1.343562 2.441751 3.674830 4.218107 15 H 3.486862 2.137701 2.703536 4.045497 4.878891 16 H 2.772267 2.142700 3.453581 4.601669 4.920174 17 C 1.343564 2.486005 3.780435 4.218118 3.674836 18 H 2.142679 2.772231 4.221144 4.920152 4.601651 19 H 2.137695 3.486853 4.664375 4.878899 4.045504 6 7 8 9 10 6 C 0.000000 7 H 3.922869 0.000000 8 H 3.393679 2.493123 0.000000 9 H 2.134114 4.305470 2.457916 0.000000 10 H 1.090221 5.012953 4.305471 2.493121 0.000000 11 S 4.440221 4.893667 5.876963 5.876203 4.892025 12 O 5.298802 5.676696 6.988036 6.989280 5.680002 13 O 4.849880 5.266696 5.844032 5.845977 5.271361 14 C 3.780431 2.638135 4.573391 5.305026 4.658344 15 H 4.664378 2.439667 4.766935 5.937963 5.614163 16 H 4.221178 3.719316 5.562079 6.004028 4.925302 17 C 2.441758 4.658347 5.305037 4.573400 2.638144 18 H 3.453571 4.925264 6.004004 5.562067 3.719320 19 H 2.703543 5.614159 5.937972 4.766948 2.439685 11 12 13 14 15 11 S 0.000000 12 O 1.406315 0.000000 13 O 1.405162 2.630258 0.000000 14 C 3.662251 3.860011 4.684372 0.000000 15 H 4.216409 4.383650 5.131102 1.079933 0.000000 16 H 3.623082 3.440617 4.858462 1.081199 1.799612 17 C 3.661832 3.863653 4.688334 2.940463 4.020331 18 H 3.623305 3.444047 4.861670 2.698883 3.720878 19 H 4.215528 4.388981 5.137109 4.020323 5.100145 16 17 18 19 16 H 0.000000 17 C 2.698918 0.000000 18 H 2.079630 1.081194 0.000000 19 H 3.720905 1.079924 1.799620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063618 0.5674490 0.5400239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0632489955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000369 0.000001 -0.000447 Rot= 1.000000 0.000001 -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) = -0.133107506384E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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= 28 RMS=2.65D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.76D-09 Max=5.81D-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 -0.000081509 0.000002758 -0.000096863 2 6 -0.000081052 -0.000002381 -0.000095948 3 6 -0.000047461 0.000003673 -0.000049940 4 6 -0.000008845 -0.000002220 -0.000010342 5 6 -0.000008972 0.000002350 -0.000010601 6 6 -0.000048027 -0.000003586 -0.000050544 7 1 -0.000004070 0.000000393 -0.000004520 8 1 0.000002981 0.000000519 0.000000855 9 1 0.000002972 -0.000000507 0.000000832 10 1 -0.000004151 -0.000000390 -0.000004595 11 16 0.000246947 0.000012548 0.000422918 12 8 -0.000102696 -0.000005520 0.000045262 13 8 0.000407612 -0.000007648 0.000168723 14 6 -0.000113448 0.000003118 -0.000131924 15 1 -0.000009455 0.000000216 -0.000011429 16 1 -0.000012620 -0.000000108 -0.000012923 17 6 -0.000115622 -0.000003110 -0.000134126 18 1 -0.000012858 0.000000118 -0.000013124 19 1 -0.000009724 -0.000000222 -0.000011711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422918 RMS 0.000098408 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 = 0.019096214 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92434 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938333 0.744441 -1.006465 2 6 0 -0.937720 -0.743416 -1.006584 3 6 0 -1.964405 -1.416329 -0.192015 4 6 0 -2.871090 -0.729564 0.529028 5 6 0 -2.871481 0.728734 0.529408 6 6 0 -1.965250 1.416372 -0.191376 7 1 0 -1.954277 -2.506440 -0.204158 8 1 0 -3.628596 -1.229730 1.130895 9 1 0 -3.629201 1.228172 1.131613 10 1 0 -1.955742 2.506488 -0.202978 11 16 0 2.116357 0.002820 0.881124 12 8 0 3.138626 -0.002606 -0.084655 13 8 0 1.988558 -0.004793 2.280495 14 6 0 -0.049867 -1.469260 -1.706587 15 1 0 -0.041397 -2.549087 -1.717920 16 1 0 0.726321 -1.038349 -2.323716 17 6 0 -0.051402 1.471126 -1.706768 18 1 0 0.724800 1.040917 -2.324359 19 1 0 -0.043839 2.550952 -1.717953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526872 1.473234 0.000000 4 C 2.875062 2.469052 1.346710 0.000000 5 C 2.469051 2.875053 2.438142 1.458299 0.000000 6 C 1.473234 2.526868 2.832702 2.438149 1.346711 7 H 3.499152 2.187586 1.090225 2.129647 3.441763 8 H 3.962724 3.470754 2.134114 1.089140 2.184169 9 H 3.470755 3.962715 3.393660 2.184164 1.089141 10 H 2.187583 3.499146 3.922842 3.441763 2.129642 11 S 3.666623 3.667110 4.451767 5.053216 5.052642 12 O 4.246105 4.244449 5.296326 6.084552 6.085501 13 O 4.464543 4.462461 4.871515 5.216236 5.217696 14 C 2.485964 1.343554 2.441759 3.674837 4.218099 15 H 3.486832 2.137719 2.703606 4.045566 4.878932 16 H 2.772105 2.142628 3.453552 4.601615 4.920069 17 C 1.343556 2.485963 3.780404 4.218112 3.674844 18 H 2.142604 2.772065 4.220992 4.920045 4.601595 19 H 2.137713 3.486822 4.664374 4.878940 4.045574 6 7 8 9 10 6 C 0.000000 7 H 3.922848 0.000000 8 H 3.393668 2.493130 0.000000 9 H 2.134116 4.305459 2.457903 0.000000 10 H 1.090219 5.012928 4.305460 2.493128 0.000000 11 S 4.450607 4.903497 5.880991 5.880108 4.901594 12 O 5.298532 5.676365 6.984175 6.985528 5.679977 13 O 4.874675 5.289393 5.862975 5.865096 5.294495 14 C 3.780400 2.638146 4.573399 5.305011 4.658301 15 H 4.664377 2.439755 4.767017 5.938002 5.614143 16 H 4.221028 3.719331 5.562038 6.003914 4.925125 17 C 2.441766 4.658304 5.305024 4.573410 2.638156 18 H 3.453541 4.925083 6.003888 5.562025 3.719336 19 H 2.703614 5.614139 5.938011 4.767031 2.439774 11 12 13 14 15 11 S 0.000000 12 O 1.406340 0.000000 13 O 1.405215 2.629942 0.000000 14 C 3.681819 3.866293 4.711333 0.000000 15 H 4.233576 4.389154 5.155722 1.079920 0.000000 16 H 3.645166 3.450417 4.884694 1.081203 1.799642 17 C 3.681344 3.870326 4.715723 2.940386 4.020242 18 H 3.645435 3.454240 4.888279 2.698655 3.720612 19 H 4.232568 4.395044 5.162370 4.020232 5.100040 16 17 18 19 16 H 0.000000 17 C 2.698693 0.000000 18 H 2.079266 1.081197 0.000000 19 H 3.720642 1.079910 1.799650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012293 0.5653566 0.5373694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8306515463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000367 0.000001 -0.000439 Rot= 1.000000 0.000001 -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) = -0.133514976064E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=8.17D-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= 29 RMS=2.68D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-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 -0.000075000 0.000002503 -0.000088281 2 6 -0.000074515 -0.000002105 -0.000087294 3 6 -0.000045016 0.000003291 -0.000047119 4 6 -0.000010987 -0.000001970 -0.000012582 5 6 -0.000011124 0.000002114 -0.000012868 6 6 -0.000045636 -0.000003203 -0.000047776 7 1 -0.000003854 0.000000353 -0.000004243 8 1 0.000002362 0.000000462 0.000000424 9 1 0.000002352 -0.000000449 0.000000399 10 1 -0.000003941 -0.000000350 -0.000004324 11 16 0.000233609 0.000013281 0.000396657 12 8 -0.000108364 -0.000005804 0.000043280 13 8 0.000388506 -0.000008117 0.000147359 14 6 -0.000102826 0.000002754 -0.000118552 15 1 -0.000008565 0.000000190 -0.000010258 16 1 -0.000011358 -0.000000105 -0.000011563 17 6 -0.000105174 -0.000002761 -0.000120917 18 1 -0.000011615 0.000000113 -0.000011780 19 1 -0.000008854 -0.000000198 -0.000010561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396657 RMS 0.000092298 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 = 0.021624462 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16863 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943341 0.744434 -1.012277 2 6 0 -0.942677 -0.743397 -1.012336 3 6 0 -1.967360 -1.416315 -0.195249 4 6 0 -2.872114 -0.729560 0.528230 5 6 0 -2.872519 0.728736 0.528593 6 6 0 -1.968248 1.416367 -0.194658 7 1 0 -1.957384 -2.506423 -0.207585 8 1 0 -3.628086 -1.229722 1.132013 9 1 0 -3.628706 1.228167 1.132715 10 1 0 -1.958918 2.506479 -0.206483 11 16 0 2.121552 0.003189 0.890498 12 8 0 3.134854 -0.002926 -0.084714 13 8 0 2.007730 -0.005246 2.291123 14 6 0 -0.056520 -1.469217 -1.714495 15 1 0 -0.048039 -2.549031 -1.725937 16 1 0 0.718383 -1.038169 -2.333149 17 6 0 -0.058209 1.471098 -1.714861 18 1 0 0.716684 1.040749 -2.334005 19 1 0 -0.050710 2.550909 -1.726244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526854 1.473237 0.000000 4 C 2.875063 2.469061 1.346711 0.000000 5 C 2.469060 2.875053 2.438135 1.458297 0.000000 6 C 1.473237 2.526850 2.832682 2.438143 1.346713 7 H 3.499127 2.187582 1.090223 2.129647 3.441756 8 H 3.962717 3.470759 2.134116 1.089133 2.184160 9 H 3.470759 3.962708 3.393647 2.184154 1.089134 10 H 2.187580 3.499120 3.922820 3.441755 2.129642 11 S 3.682874 3.683432 4.462403 5.060124 5.059460 12 O 4.248599 4.246768 5.295515 6.081723 6.082763 13 O 4.492582 4.490280 4.896377 5.238826 5.240427 14 C 2.485923 1.343546 2.441766 3.674843 4.218091 15 H 3.486803 2.137737 2.703673 4.045632 4.878971 16 H 2.771949 2.142559 3.453525 4.601564 4.919969 17 C 1.343548 2.485922 3.780375 4.218105 3.674851 18 H 2.142533 2.771905 4.220845 4.919944 4.601542 19 H 2.137730 3.486792 4.664372 4.878980 4.045641 6 7 8 9 10 6 C 0.000000 7 H 3.922826 0.000000 8 H 3.393657 2.493137 0.000000 9 H 2.134118 4.305448 2.457889 0.000000 10 H 1.090217 5.012903 4.305449 2.493135 0.000000 11 S 4.461064 4.913417 5.885298 5.884276 4.911218 12 O 5.297936 5.675693 6.980173 6.981652 5.679653 13 O 4.899847 5.312397 5.882627 5.884950 5.317998 14 C 3.780370 2.638154 4.573407 5.304997 4.658260 15 H 4.664376 2.439837 4.767095 5.938038 5.614124 16 H 4.220885 3.719344 5.561999 6.003805 4.924955 17 C 2.441774 4.658263 5.305011 4.573418 2.638166 18 H 3.453512 4.924909 6.003777 5.561985 3.719350 19 H 2.703681 5.614119 5.938049 4.767111 2.439858 11 12 13 14 15 11 S 0.000000 12 O 1.406363 0.000000 13 O 1.405267 2.629641 0.000000 14 C 3.701077 3.871830 4.738071 0.000000 15 H 4.250492 4.393981 5.180135 1.079908 0.000000 16 H 3.666771 3.459266 4.910523 1.081208 1.799671 17 C 3.700542 3.876309 4.742953 2.940315 4.020157 18 H 3.667097 3.463540 4.914541 2.698437 3.720359 19 H 4.249345 4.400512 5.187518 4.020147 5.099941 16 17 18 19 16 H 0.000000 17 C 2.698480 0.000000 18 H 2.078918 1.081202 0.000000 19 H 3.720392 1.079897 1.799680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963705 0.5632421 0.5347420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6026279667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\IRC PM6 1.chk" B after Tr= -0.000364 0.000001 -0.000431 Rot= 1.000000 0.000001 -0.000035 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) = -0.133894328943E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=1.04D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068718 0.000002237 -0.000079976 2 6 -0.000068184 -0.000001807 -0.000078903 3 6 -0.000042674 0.000002891 -0.000044368 4 6 -0.000013142 -0.000001708 -0.000014654 5 6 -0.000013293 0.000001865 -0.000014974 6 6 -0.000043341 -0.000002801 -0.000045080 7 1 -0.000003646 0.000000311 -0.000003973 8 1 0.000001743 0.000000403 0.000000028 9 1 0.000001732 -0.000000388 0.000000002 10 1 -0.000003741 -0.000000311 -0.000004062 11 16 0.000221106 0.000014074 0.000371021 12 8 -0.000113775 -0.000006107 0.000041997 13 8 0.000369667 -0.000008632 0.000126109 14 6 -0.000092491 0.000002381 -0.000105642 15 1 -0.000007700 0.000000162 -0.000009128 16 1 -0.000010116 -0.000000094 -0.000010260 17 6 -0.000095020 -0.000002406 -0.000108193 18 1 -0.000010394 0.000000107 -0.000010489 19 1 -0.000008013 -0.000000176 -0.000009456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371021 RMS 0.000086438 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 = 0.024629954 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41292 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 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 -14.41292 2 -0.01735 -14.16863 3 -0.01731 -13.92434 4 -0.01727 -13.68005 5 -0.01722 -13.43575 6 -0.01717 -13.19145 7 -0.01712 -12.94715 8 -0.01706 -12.70285 9 -0.01700 -12.45855 10 -0.01694 -12.21424 11 -0.01688 -11.96994 12 -0.01681 -11.72564 13 -0.01673 -11.48133 14 -0.01666 -11.23703 15 -0.01658 -10.99272 16 -0.01650 -10.74842 17 -0.01641 -10.50411 18 -0.01632 -10.25981 19 -0.01623 -10.01550 20 -0.01614 -9.77120 21 -0.01604 -9.52689 22 -0.01593 -9.28259 23 -0.01583 -9.03828 24 -0.01572 -8.79397 25 -0.01560 -8.54967 26 -0.01548 -8.30536 27 -0.01536 -8.06106 28 -0.01523 -7.81676 29 -0.01510 -7.57245 30 -0.01495 -7.32815 31 -0.01480 -7.08385 32 -0.01464 -6.83954 33 -0.01447 -6.59524 34 -0.01429 -6.35094 35 -0.01409 -6.10663 36 -0.01388 -5.86233 37 -0.01366 -5.61803 38 -0.01341 -5.37373 39 -0.01315 -5.12943 40 -0.01286 -4.88514 41 -0.01255 -4.64085 42 -0.01221 -4.39658 43 -0.01184 -4.15231 44 -0.01143 -3.90806 45 -0.01098 -3.66380 46 -0.01049 -3.41956 47 -0.00995 -3.17532 48 -0.00935 -2.93108 49 -0.00869 -2.68684 50 -0.00797 -2.44259 51 -0.00718 -2.19834 52 -0.00634 -1.95408 53 -0.00543 -1.70982 54 -0.00448 -1.46554 55 -0.00351 -1.22127 56 -0.00254 -0.97700 57 -0.00162 -0.73273 58 -0.00082 -0.48847 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48848 63 -0.00339 0.73274 64 -0.00647 0.97702 65 -0.01052 1.22130 66 -0.01535 1.46557 67 -0.02076 1.70985 68 -0.02654 1.95412 69 -0.03251 2.19839 70 -0.03853 2.44266 71 -0.04447 2.68694 72 -0.05023 2.93121 73 -0.05571 3.17548 74 -0.06082 3.41974 75 -0.06548 3.66398 76 -0.06964 3.90818 77 -0.07325 4.15232 78 -0.07630 4.39634 79 -0.07883 4.64021 80 -0.08093 4.88398 81 -0.08267 5.12782 82 -0.08414 5.37180 83 -0.08540 5.61585 84 -0.08647 5.85989 85 -0.08740 6.10387 86 -0.08822 6.34782 87 -0.08895 6.59179 88 -0.08962 6.83584 89 -0.09026 7.07998 90 -0.09086 7.32419 91 -0.09145 7.56844 92 -0.09202 7.81272 93 -0.09257 8.05701 94 -0.09310 8.30130 95 -0.09362 8.54560 96 -0.09413 8.78991 97 -0.09462 9.03421 98 -0.09509 9.27851 99 -0.09556 9.52282 100 -0.09601 9.76712 101 -0.09645 10.01142 102 -0.09687 10.25573 103 -0.09728 10.50003 104 -0.09768 10.74434 105 -0.09807 10.98864 106 -0.09844 11.23295 107 -0.09881 11.47725 108 -0.09916 11.72156 109 -0.09950 11.96586 110 -0.09983 12.21016 111 -0.10014 12.45447 112 -0.10045 12.69877 113 -0.10074 12.94308 114 -0.10103 13.18738 115 -0.10130 13.43169 116 -0.10157 13.67599 117 -0.10182 13.92030 118 -0.10206 14.16460 119 -0.10230 14.40891 120 -0.10252 14.65321 121 -0.10274 14.89752 122 -0.10295 15.14182 123 -0.10314 15.38613 124 -0.10333 15.63043 125 -0.10351 15.87474 126 -0.10368 16.11904 127 -0.10385 16.36334 128 -0.10400 16.60765 129 -0.10415 16.85195 130 -0.10429 17.09626 131 -0.10442 17.34056 132 -0.10455 17.58487 133 -0.10467 17.82917 134 -0.10478 18.07348 135 -0.10488 18.31778 136 -0.10498 18.56209 137 -0.10507 18.80639 138 -0.10515 19.05070 139 -0.10523 19.29500 140 -0.10529 19.53931 141 -0.10536 19.78361 142 -0.10541 20.02792 143 -0.10546 20.27223 144 -0.10551 20.51654 145 -0.10555 20.76084 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943341 0.744434 -1.012277 2 6 0 -0.942677 -0.743397 -1.012336 3 6 0 -1.967360 -1.416315 -0.195249 4 6 0 -2.872114 -0.729560 0.528230 5 6 0 -2.872519 0.728736 0.528593 6 6 0 -1.968248 1.416367 -0.194658 7 1 0 -1.957384 -2.506423 -0.207585 8 1 0 -3.628086 -1.229722 1.132013 9 1 0 -3.628706 1.228167 1.132715 10 1 0 -1.958918 2.506479 -0.206483 11 16 0 2.121552 0.003189 0.890498 12 8 0 3.134854 -0.002926 -0.084714 13 8 0 2.007730 -0.005246 2.291123 14 6 0 -0.056520 -1.469217 -1.714495 15 1 0 -0.048039 -2.549031 -1.725937 16 1 0 0.718383 -1.038169 -2.333149 17 6 0 -0.058209 1.471098 -1.714861 18 1 0 0.716684 1.040749 -2.334005 19 1 0 -0.050710 2.550909 -1.726244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526854 1.473237 0.000000 4 C 2.875063 2.469061 1.346711 0.000000 5 C 2.469060 2.875053 2.438135 1.458297 0.000000 6 C 1.473237 2.526850 2.832682 2.438143 1.346713 7 H 3.499127 2.187582 1.090223 2.129647 3.441756 8 H 3.962717 3.470759 2.134116 1.089133 2.184160 9 H 3.470759 3.962708 3.393647 2.184154 1.089134 10 H 2.187580 3.499120 3.922820 3.441755 2.129642 11 S 3.682874 3.683432 4.462403 5.060124 5.059460 12 O 4.248599 4.246768 5.295515 6.081723 6.082763 13 O 4.492582 4.490280 4.896377 5.238826 5.240427 14 C 2.485923 1.343546 2.441766 3.674843 4.218091 15 H 3.486803 2.137737 2.703673 4.045632 4.878971 16 H 2.771949 2.142559 3.453525 4.601564 4.919969 17 C 1.343548 2.485922 3.780375 4.218105 3.674851 18 H 2.142533 2.771905 4.220845 4.919944 4.601542 19 H 2.137730 3.486792 4.664372 4.878980 4.045641 6 7 8 9 10 6 C 0.000000 7 H 3.922826 0.000000 8 H 3.393657 2.493137 0.000000 9 H 2.134118 4.305448 2.457889 0.000000 10 H 1.090217 5.012903 4.305449 2.493135 0.000000 11 S 4.461064 4.913417 5.885298 5.884276 4.911218 12 O 5.297936 5.675693 6.980173 6.981652 5.679653 13 O 4.899847 5.312397 5.882627 5.884950 5.317998 14 C 3.780370 2.638154 4.573407 5.304997 4.658260 15 H 4.664376 2.439837 4.767095 5.938038 5.614124 16 H 4.220885 3.719344 5.561999 6.003805 4.924955 17 C 2.441774 4.658263 5.305011 4.573418 2.638166 18 H 3.453512 4.924909 6.003777 5.561985 3.719350 19 H 2.703681 5.614119 5.938049 4.767111 2.439858 11 12 13 14 15 11 S 0.000000 12 O 1.406363 0.000000 13 O 1.405267 2.629641 0.000000 14 C 3.701077 3.871830 4.738071 0.000000 15 H 4.250492 4.393981 5.180135 1.079908 0.000000 16 H 3.666771 3.459266 4.910523 1.081208 1.799671 17 C 3.700542 3.876309 4.742953 2.940315 4.020157 18 H 3.667097 3.463540 4.914541 2.698437 3.720359 19 H 4.249345 4.400512 5.187518 4.020147 5.099941 16 17 18 19 16 H 0.000000 17 C 2.698480 0.000000 18 H 2.078918 1.081202 0.000000 19 H 3.720392 1.079897 1.799680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963705 0.5632421 0.5347420 ********************************************************************** 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 -0.56232 -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 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 1 1 C 1S 0.00105 0.00952 0.39491 -0.29804 -0.30595 2 1PX 0.00116 0.00199 -0.03833 -0.14468 0.00090 3 1PY -0.00022 -0.00093 -0.04478 0.01624 -0.20503 4 1PZ 0.00017 -0.00096 0.03216 0.11374 -0.00188 5 2 C 1S 0.00107 0.00952 0.39488 -0.29801 0.30600 6 1PX 0.00117 0.00199 -0.03837 -0.14469 -0.00071 7 1PY 0.00020 0.00093 0.04476 -0.01640 -0.20502 8 1PZ 0.00017 -0.00096 0.03216 0.11369 0.00187 9 3 C 1S 0.00002 0.00421 0.34878 0.14056 0.37626 10 1PX 0.00024 0.00096 0.00417 -0.14035 0.03200 11 1PY 0.00002 0.00139 0.11781 0.05637 0.00123 12 1PZ -0.00003 -0.00083 -0.00271 0.11195 -0.02497 13 4 C 1S -0.00012 0.00278 0.33117 0.37182 0.17153 14 1PX 0.00002 0.00104 0.09026 0.02340 0.06570 15 1PY 0.00000 0.00040 0.04648 0.06097 -0.11819 16 1PZ 0.00002 -0.00090 -0.07198 -0.01874 -0.05241 17 5 C 1S -0.00012 0.00279 0.33120 0.37184 -0.17152 18 1PX 0.00002 0.00104 0.09028 0.02343 -0.06561 19 1PY 0.00000 -0.00039 -0.04638 -0.06094 -0.11826 20 1PZ 0.00002 -0.00090 -0.07201 -0.01877 0.05236 21 6 C 1S 0.00001 0.00421 0.34881 0.14056 -0.37624 22 1PX 0.00024 0.00097 0.00424 -0.14032 -0.03197 23 1PY -0.00002 -0.00139 -0.11781 -0.05651 0.00118 24 1PZ -0.00003 -0.00083 -0.00277 0.11196 0.02499 25 7 H 1S 0.00005 0.00141 0.10907 0.03294 0.17366 26 8 H 1S -0.00005 0.00069 0.09721 0.14310 0.06869 27 9 H 1S -0.00005 0.00069 0.09722 0.14311 -0.06869 28 10 H 1S 0.00004 0.00141 0.10909 0.03294 -0.17366 29 11 S 1S 0.63470 0.00557 0.00208 -0.00333 -0.00003 30 1PX 0.18378 0.21348 -0.00954 0.01006 0.00000 31 1PY -0.00301 0.00041 -0.00001 0.00000 -0.00305 32 1PZ 0.09203 -0.44677 0.00462 0.00059 0.00000 33 1D 0 0.08979 -0.05040 0.00080 -0.00050 0.00000 34 1D+1 -0.07488 -0.04880 0.00124 -0.00123 0.00000 35 1D-1 -0.00036 0.00103 -0.00002 0.00001 0.00012 36 1D+2 0.03128 0.02974 -0.00059 0.00055 0.00000 37 1D-2 -0.00027 -0.00042 0.00001 -0.00001 0.00008 38 12 O 1S 0.44518 0.58843 -0.01266 0.01082 -0.00001 39 1PX -0.16424 -0.14302 0.00144 0.00081 0.00000 40 1PY 0.00070 0.00104 -0.00002 0.00002 -0.00101 41 1PZ 0.19916 0.11296 -0.00339 0.00370 -0.00001 42 13 O 1S 0.45519 -0.58096 0.00927 -0.00461 -0.00002 43 1PX 0.05038 0.00376 -0.00127 0.00181 0.00000 44 1PY 0.00116 -0.00130 0.00002 0.00000 -0.00074 45 1PZ -0.25628 0.17746 -0.00305 0.00168 0.00000 46 14 C 1S 0.00155 0.00852 0.19150 -0.33304 0.30888 47 1PX 0.00075 0.00003 -0.06947 0.05135 -0.08718 48 1PY 0.00067 0.00273 0.06278 -0.08563 0.00880 49 1PZ 0.00065 0.00155 0.05567 -0.04143 0.06985 50 15 H 1S 0.00058 0.00281 0.06347 -0.11310 0.13998 51 16 H 1S 0.00167 0.00538 0.06855 -0.14796 0.09079 52 17 C 1S 0.00152 0.00853 0.19152 -0.33308 -0.30885 53 1PX 0.00074 0.00003 -0.06940 0.05125 0.08713 54 1PY -0.00067 -0.00273 -0.06285 0.08567 0.00887 55 1PZ 0.00064 0.00155 0.05570 -0.04147 -0.06989 56 18 H 1S 0.00165 0.00538 0.06856 -0.14798 -0.09078 57 19 H 1S 0.00057 0.00281 0.06349 -0.11313 -0.13999 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 -0.14303 -0.16699 0.22392 0.00422 0.19708 2 1PX -0.13023 0.19229 0.02917 -0.00207 -0.12818 3 1PY -0.09487 0.07123 -0.31044 -0.00065 0.11172 4 1PZ 0.10304 -0.15352 -0.02171 -0.00619 0.10284 5 2 C 1S 0.14305 -0.16696 0.22388 0.00416 -0.19712 6 1PX 0.13041 0.19240 0.02891 -0.00204 0.12821 7 1PY -0.09474 -0.07106 0.31049 0.00068 0.11179 8 1PZ -0.10297 -0.15344 -0.02168 -0.00620 -0.10273 9 3 C 1S -0.28582 -0.20989 -0.27562 -0.00423 -0.14151 10 1PX 0.15034 -0.12385 0.02787 0.00008 -0.22351 11 1PY -0.01418 -0.01256 0.20762 0.00210 0.01742 12 1PZ -0.12014 0.09861 -0.02200 -0.00231 0.17809 13 4 C 1S -0.29005 0.28509 0.09216 0.00216 0.23903 14 1PX -0.05719 -0.14798 -0.08415 -0.00308 -0.06624 15 1PY 0.19021 0.12350 0.20383 0.00366 -0.14439 16 1PZ 0.04572 0.11822 0.06742 0.00140 0.05280 17 5 C 1S 0.29001 0.28512 0.09216 0.00211 -0.23899 18 1PX 0.05707 -0.14792 -0.08402 -0.00307 0.06629 19 1PY 0.19028 -0.12362 -0.20392 -0.00370 -0.14434 20 1PZ -0.04563 0.11817 0.06733 0.00139 -0.05287 21 6 C 1S 0.28580 -0.20991 -0.27561 -0.00420 0.14151 22 1PX -0.15029 -0.12388 0.02802 0.00012 0.22347 23 1PY -0.01431 0.01243 -0.20762 -0.00210 0.01767 24 1PZ 0.12017 0.09864 -0.02210 -0.00236 -0.17810 25 7 H 1S -0.11763 -0.08609 -0.24980 -0.00320 -0.07745 26 8 H 1S -0.14197 0.19271 0.04385 0.00176 0.19525 27 9 H 1S 0.14196 0.19274 0.04385 0.00172 -0.19522 28 10 H 1S 0.11763 -0.08610 -0.24982 -0.00319 0.07748 29 11 S 1S -0.00003 0.00434 0.00536 -0.51893 0.00004 30 1PX -0.00001 -0.00521 -0.00298 0.05930 -0.00003 31 1PY -0.00337 0.00000 0.00000 -0.00097 -0.00375 32 1PZ 0.00000 -0.00293 -0.00126 0.02824 -0.00001 33 1D 0 0.00000 0.00045 -0.00027 0.01495 0.00000 34 1D+1 0.00000 0.00071 0.00011 -0.01166 0.00000 35 1D-1 0.00017 0.00000 0.00000 -0.00008 0.00022 36 1D+2 0.00000 -0.00053 0.00012 0.00651 -0.00001 37 1D-2 0.00005 0.00001 0.00000 -0.00008 -0.00016 38 12 O 1S 0.00000 -0.00777 -0.00355 0.52102 -0.00006 39 1PX -0.00001 -0.00367 -0.00183 0.22669 -0.00005 40 1PY -0.00148 0.00000 0.00001 -0.00149 -0.00302 41 1PZ -0.00001 -0.00264 0.00147 -0.20116 0.00000 42 13 O 1S -0.00001 0.00014 -0.00471 0.52038 -0.00006 43 1PX 0.00000 -0.00131 -0.00094 -0.01197 -0.00001 44 1PY -0.00093 0.00000 0.00001 -0.00198 -0.00160 45 1PZ 0.00000 -0.00109 -0.00238 0.30230 -0.00005 46 14 C 1S 0.34709 0.29645 -0.17153 0.00349 0.25731 47 1PX -0.02861 0.08566 -0.04442 -0.00489 0.16916 48 1PY 0.00952 -0.01007 0.17986 0.00002 -0.06828 49 1PZ 0.02334 -0.06772 0.03551 -0.00258 -0.13423 50 15 H 1S 0.15399 0.14382 -0.18702 0.00134 0.16763 51 16 H 1S 0.13693 0.19894 -0.07613 -0.00031 0.21166 52 17 C 1S -0.34707 0.29648 -0.17154 0.00346 -0.25727 53 1PX 0.02859 0.08565 -0.04427 -0.00494 -0.16900 54 1PY 0.00953 0.01016 -0.17994 -0.00004 -0.06844 55 1PZ -0.02334 -0.06777 0.03554 -0.00255 0.13435 56 18 H 1S -0.13692 0.19896 -0.07615 -0.00036 -0.21164 57 19 H 1S -0.15400 0.14385 -0.18705 0.00131 -0.16762 11 12 13 14 15 O O O O O Eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56232 -0.54734 1 1 C 1S 0.09869 -0.02690 -0.21129 0.00146 0.00145 2 1PX 0.10911 0.13362 -0.11895 0.00228 -0.01303 3 1PY 0.08557 -0.25926 -0.07931 -0.00057 -0.00467 4 1PZ -0.08613 -0.10533 0.09275 0.00379 -0.04935 5 2 C 1S 0.09868 -0.02692 0.21132 -0.00140 0.00145 6 1PX 0.10914 0.13338 0.11917 -0.00261 -0.01294 7 1PY -0.08546 0.25940 -0.07912 -0.00024 0.00467 8 1PZ -0.08611 -0.10527 -0.09259 -0.00501 -0.04922 9 3 C 1S 0.00924 0.07306 -0.17411 -0.00074 -0.00151 10 1PX 0.04990 -0.22268 -0.02097 -0.00204 -0.03338 11 1PY -0.28382 -0.09916 0.21901 -0.00292 0.00481 12 1PZ -0.04022 0.17772 0.01782 -0.00157 -0.00585 13 4 C 1S 0.03066 -0.02994 0.18647 -0.00002 0.00138 14 1PX -0.27485 0.08997 -0.11119 -0.00196 0.00172 15 1PY -0.14010 -0.30576 -0.08149 -0.00048 -0.01171 16 1PZ 0.21933 -0.07202 0.08917 0.00022 -0.02676 17 5 C 1S 0.03068 -0.02995 -0.18646 0.00003 0.00137 18 1PX -0.27497 0.08981 0.11121 0.00205 0.00170 19 1PY 0.13985 0.30584 -0.08139 -0.00004 0.01173 20 1PZ 0.21945 -0.07185 -0.08916 -0.00083 -0.02678 21 6 C 1S 0.00919 0.07305 0.17410 0.00073 -0.00151 22 1PX 0.04971 -0.22268 0.02089 0.00118 -0.03343 23 1PY 0.28390 0.09896 0.21908 -0.00301 -0.00480 24 1PZ -0.04009 0.17785 -0.01766 0.00152 -0.00591 25 7 H 1S 0.18697 0.09065 -0.24359 0.00176 -0.00485 26 8 H 1S 0.26304 0.00813 0.20672 0.00116 -0.00716 27 9 H 1S 0.26310 0.00812 -0.20669 -0.00130 -0.00717 28 10 H 1S 0.18697 0.09065 0.24362 -0.00184 -0.00483 29 11 S 1S -0.00022 0.00190 0.00000 0.00002 -0.11899 30 1PX 0.00412 -0.01704 0.00003 0.00784 0.50047 31 1PY 0.00003 -0.00014 0.00364 0.61457 -0.00812 32 1PZ 0.00410 -0.01326 0.00001 0.00432 0.23433 33 1D 0 -0.00097 0.00218 0.00000 0.00024 -0.07383 34 1D+1 0.00023 -0.00127 0.00000 0.00054 0.09042 35 1D-1 0.00000 0.00000 -0.00006 0.01974 -0.00041 36 1D+2 0.00050 -0.00089 0.00001 0.00119 0.02152 37 1D-2 0.00000 0.00001 0.00036 0.04145 -0.00118 38 12 O 1S 0.00092 0.00098 0.00000 0.00000 -0.08811 39 1PX 0.00541 -0.01409 0.00004 0.00712 0.36247 40 1PY 0.00002 -0.00010 0.00402 0.55714 -0.00776 41 1PZ 0.00572 -0.01571 0.00002 0.00391 0.43507 42 13 O 1S -0.00387 0.01099 0.00001 0.00001 -0.08325 43 1PX 0.00290 -0.01340 0.00002 0.00709 0.56430 44 1PY 0.00004 -0.00019 0.00264 0.55603 -0.00739 45 1PZ -0.00243 0.00787 0.00003 0.00393 0.01414 46 14 C 1S -0.09010 -0.03191 -0.03311 0.00353 0.00737 47 1PX -0.20406 0.14656 -0.20520 -0.00587 -0.02722 48 1PY 0.09697 0.28867 0.25186 -0.00658 0.00843 49 1PZ 0.16237 -0.11574 0.16437 -0.00522 -0.02187 50 15 H 1S -0.10651 -0.19698 -0.19470 0.00596 -0.00261 51 16 H 1S -0.18307 0.17919 -0.10915 -0.00192 -0.00291 52 17 C 1S -0.09009 -0.03190 0.03307 -0.00332 0.00743 53 1PX -0.20389 0.14677 0.20493 0.00538 -0.02737 54 1PY -0.09720 -0.28862 0.25203 -0.00690 -0.00838 55 1PZ 0.16252 -0.11582 -0.16442 0.00451 -0.02201 56 18 H 1S -0.18308 0.17923 0.10913 0.00204 -0.00292 57 19 H 1S -0.10653 -0.19705 0.19468 -0.00609 -0.00253 16 17 18 19 20 O O O O O Eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 1 1 C 1S 0.00077 -0.04475 0.05659 -0.00879 0.00104 2 1PX -0.00273 0.13907 -0.24775 -0.11628 0.25660 3 1PY 0.00094 0.01858 -0.23951 0.04380 -0.00605 4 1PZ 0.00962 -0.11141 0.19000 0.09222 0.32588 5 2 C 1S 0.00076 0.04478 0.05654 0.00885 0.00092 6 1PX -0.00273 -0.13924 -0.24794 0.11675 0.25639 7 1PY -0.00094 0.01861 0.23928 0.04413 0.00620 8 1PZ 0.00960 0.11154 0.18983 -0.09167 0.32603 9 3 C 1S 0.00099 0.06406 0.02496 0.07300 -0.00164 10 1PX 0.00878 -0.02197 0.15778 -0.08281 0.22163 11 1PY -0.00199 0.45719 -0.05720 -0.09930 0.00417 12 1PZ -0.00377 0.01955 -0.13099 0.06639 0.28476 13 4 C 1S -0.00066 0.03056 -0.05028 -0.06424 -0.00097 14 1PX -0.00469 0.23858 -0.22229 0.11322 0.21655 15 1PY 0.00426 0.02638 -0.07668 0.01706 -0.01285 16 1PZ 0.00612 -0.18984 0.17317 -0.09011 0.27391 17 5 C 1S -0.00065 -0.03060 -0.05025 0.06422 -0.00098 18 1PX -0.00467 -0.23861 -0.22219 -0.11291 0.21665 19 1PY -0.00426 0.02610 0.07646 0.01733 0.01282 20 1PZ 0.00610 0.19003 0.17315 0.09045 0.27387 21 6 C 1S 0.00099 -0.06405 0.02499 -0.07305 -0.00156 22 1PX 0.00878 0.02186 0.15779 0.08297 0.22173 23 1PY 0.00196 0.45725 0.05705 -0.09933 -0.00421 24 1PZ -0.00377 -0.01937 -0.13096 -0.06594 0.28476 25 7 H 1S 0.00210 -0.29790 0.06143 0.10124 -0.00506 26 8 H 1S 0.00313 -0.18876 0.18592 -0.13976 0.00513 27 9 H 1S 0.00312 0.18881 0.18584 0.13986 0.00507 28 10 H 1S 0.00208 0.29795 0.06123 -0.10136 -0.00507 29 11 S 1S -0.00039 0.00000 -0.00490 0.00000 -0.00588 30 1PX 0.15598 0.00005 0.01753 0.00009 0.03027 31 1PY 0.00038 0.00339 -0.00012 0.00595 -0.00003 32 1PZ -0.33526 0.00002 0.01460 0.00004 0.01744 33 1D 0 -0.03665 0.00000 -0.00156 0.00001 -0.01051 34 1D+1 -0.03589 0.00001 0.00551 0.00002 0.01536 35 1D-1 0.00075 0.00036 -0.00003 0.00110 -0.00002 36 1D+2 0.02153 0.00001 -0.00014 0.00001 0.00111 37 1D-2 -0.00029 0.00014 -0.00003 0.00030 -0.00007 38 12 O 1S -0.33249 -0.00001 0.00177 -0.00001 0.00071 39 1PX -0.47104 0.00002 0.02137 0.00004 0.05087 40 1PY 0.00385 0.00239 -0.00021 0.00378 -0.00024 41 1PZ 0.31250 0.00002 0.00753 0.00002 0.03008 42 13 O 1S 0.33417 0.00001 -0.00847 0.00001 -0.00466 43 1PX 0.05031 0.00006 0.02670 0.00013 0.06160 44 1PY -0.00460 0.00408 -0.00002 0.00902 -0.00011 45 1PZ 0.56138 0.00005 -0.00957 0.00008 0.00638 46 14 C 1S -0.00263 0.02284 -0.02193 0.04102 0.00117 47 1PX 0.00664 0.11435 0.25968 0.14089 0.16564 48 1PY -0.00172 -0.03671 -0.12140 0.45442 -0.00903 49 1PZ 0.00221 -0.09056 -0.21189 -0.11062 0.20852 50 15 H 1S 0.00003 0.03108 0.08499 -0.30453 0.00633 51 16 H 1S 0.00191 0.09354 0.18486 0.24713 -0.00340 52 17 C 1S -0.00264 -0.02284 -0.02194 -0.04101 0.00128 53 1PX 0.00666 -0.11403 0.25953 -0.14103 0.16611 54 1PY 0.00170 -0.03675 0.12166 0.45450 0.00839 55 1PZ 0.00221 0.09051 -0.21210 0.11114 0.20819 56 18 H 1S 0.00193 -0.09339 0.18492 -0.24728 -0.00288 57 19 H 1S 0.00000 -0.03104 0.08499 0.30471 0.00582 21 22 23 24 25 O O O O O Eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 1 1 C 1S -0.06504 -0.06449 -0.00131 0.00032 0.02192 2 1PX -0.00924 0.22682 0.00600 -0.00136 0.09768 3 1PY 0.17711 -0.01309 -0.00010 0.01285 -0.36791 4 1PZ 0.01994 -0.18030 -0.00286 0.00286 -0.07460 5 2 C 1S -0.06505 0.06449 0.00130 0.00031 0.02188 6 1PX -0.00897 -0.22680 -0.00598 -0.00130 0.09728 7 1PY -0.17709 -0.01319 0.00016 -0.01285 0.36802 8 1PZ 0.01975 0.18032 0.00281 0.00283 -0.07482 9 3 C 1S 0.07048 0.02182 0.00088 -0.00030 -0.02875 10 1PX 0.16260 0.26667 0.00529 -0.00248 -0.08863 11 1PY -0.16263 0.04753 0.00099 0.01246 -0.29237 12 1PZ -0.11782 -0.21220 -0.00533 -0.00499 0.07034 13 4 C 1S 0.01524 0.02677 0.00041 -0.00055 0.01989 14 1PX -0.00473 -0.22993 -0.00491 -0.00590 0.04891 15 1PY 0.39167 0.00703 0.00040 -0.01401 0.28467 16 1PZ 0.01632 0.18401 0.00345 -0.00520 -0.03855 17 5 C 1S 0.01532 -0.02677 -0.00040 -0.00055 0.01991 18 1PX -0.00463 0.23006 0.00504 -0.00595 0.04911 19 1PY -0.39167 0.00709 0.00011 0.01400 -0.28463 20 1PZ 0.01621 -0.18380 -0.00332 -0.00516 -0.03851 21 6 C 1S 0.07042 -0.02181 -0.00087 -0.00029 -0.02875 22 1PX 0.16261 -0.26650 -0.00522 -0.00243 -0.08850 23 1PY 0.16262 0.04741 0.00125 -0.01246 0.29222 24 1PZ -0.11785 0.21245 0.00544 -0.00505 0.07069 25 7 H 1S 0.16210 -0.02412 -0.00028 -0.01089 0.24222 26 8 H 1S -0.12040 0.23384 0.00466 0.00618 -0.15094 27 9 H 1S -0.12025 -0.23389 -0.00479 0.00623 -0.15087 28 10 H 1S 0.16196 0.02424 0.00051 -0.01089 0.24218 29 11 S 1S -0.00214 0.00000 0.00000 0.00005 0.00062 30 1PX 0.00892 0.00003 0.00004 0.03272 -0.00047 31 1PY -0.00001 0.00183 -0.00161 0.00004 0.00000 32 1PZ 0.00623 0.00001 -0.00013 -0.06452 -0.00330 33 1D 0 0.00003 0.00007 -0.00206 0.13745 0.00457 34 1D+1 0.00567 0.00006 -0.00156 0.13050 0.00417 35 1D-1 -0.00002 0.00461 -0.18980 -0.00245 -0.00001 36 1D+2 -0.00109 -0.00002 0.00082 -0.07956 -0.00263 37 1D-2 -0.00001 -0.00192 0.08989 0.00095 0.00000 38 12 O 1S 0.00098 -0.00001 0.00001 0.00203 0.00028 39 1PX 0.01049 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12 1PZ 0.99755 13 4 C 1S 1.10788 14 1PX 1.02371 15 1PY 0.99065 16 1PZ 1.01087 17 5 C 1S 1.10788 18 1PX 1.02366 19 1PY 0.99060 20 1PZ 1.01082 21 6 C 1S 1.11363 22 1PX 0.99166 23 1PY 1.07148 24 1PZ 0.99765 25 7 H 1S 0.84756 26 8 H 1S 0.85163 27 9 H 1S 0.85165 28 10 H 1S 0.84757 29 11 S 1S 1.90423 30 1PX 0.86363 31 1PY 0.75581 32 1PZ 0.79477 33 1D 0 0.22353 34 1D+1 0.19542 35 1D-1 0.07289 36 1D+2 0.02682 37 1D-2 0.01962 38 12 O 1S 1.86927 39 1PX 1.62721 40 1PY 1.57795 41 1PZ 1.50197 42 13 O 1S 1.86910 43 1PX 1.64574 44 1PY 1.57408 45 1PZ 1.47881 46 14 C 1S 1.12549 47 1PX 1.06546 48 1PY 1.12165 49 1PZ 1.05639 50 15 H 1S 0.84155 51 16 H 1S 0.83600 52 17 C 1S 1.12548 53 1PX 1.06560 54 1PY 1.12154 55 1PZ 1.05656 56 18 H 1S 0.83602 57 19 H 1S 0.84159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946251 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946461 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174234 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133104 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.132957 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174424 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.567730 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.368989 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841555 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.835997 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.369167 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836015 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841588 Mulliken charges: 1 1 C 0.053749 2 C 0.053539 3 C -0.174234 4 C -0.133104 5 C -0.132957 6 C -0.174424 7 H 0.152443 8 H 0.148369 9 H 0.148348 10 H 0.152426 11 S 1.143274 12 O -0.576386 13 O -0.567730 14 C -0.368989 15 H 0.158445 16 H 0.164003 17 C -0.369167 18 H 0.163985 19 H 0.158412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053749 2 C 0.053539 3 C -0.021791 4 C 0.015265 5 C 0.015390 6 C -0.021998 11 S 1.143274 12 O -0.576386 13 O -0.567730 14 C -0.046541 17 C -0.046771 APT charges: 1 1 C 0.053749 2 C 0.053539 3 C -0.174234 4 C -0.133104 5 C -0.132957 6 C -0.174424 7 H 0.152443 8 H 0.148369 9 H 0.148348 10 H 0.152426 11 S 1.143274 12 O -0.576386 13 O -0.567730 14 C -0.368989 15 H 0.158445 16 H 0.164003 17 C -0.369167 18 H 0.163985 19 H 0.158412 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053749 2 C 0.053539 3 C -0.021791 4 C 0.015265 5 C 0.015390 6 C -0.021998 11 S 1.143274 12 O -0.576386 13 O -0.567730 14 C -0.046541 17 C -0.046771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4961 Y= 0.0314 Z= -0.6505 Tot= 2.5797 N-N= 3.206026279667D+02 E-N=-5.697979693959D+02 KE=-3.403487848584D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189043 -0.895382 2 O -1.121862 -0.873058 3 O -1.094147 -1.101098 4 O -1.017180 -1.019968 5 O -0.994650 -1.002784 6 O -0.906932 -0.907957 7 O -0.840113 -0.851645 8 O -0.771722 -0.772041 9 O -0.737627 -0.582191 10 O -0.723754 -0.732247 11 O -0.632516 -0.623084 12 O -0.609733 -0.576159 13 O -0.596709 -0.609222 14 O -0.562325 -0.375241 15 O -0.547341 -0.372365 16 O -0.542491 -0.357018 17 O -0.531746 -0.524287 18 O -0.528217 -0.496880 19 O -0.510534 -0.527122 20 O -0.497531 -0.491150 21 O -0.490889 -0.487275 22 O -0.452402 -0.442529 23 O -0.442903 -0.264096 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 -0.239522 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 0.033615 -0.272538 34 V 0.034334 -0.267731 35 V 0.089802 -0.236003 36 V 0.112315 0.002802 37 V 0.135372 -0.217725 38 V 0.138515 -0.212095 39 V 0.149485 -0.227469 40 V 0.163505 -0.195485 41 V 0.184975 -0.199273 42 V 0.192496 -0.205129 43 V 0.194110 -0.222465 44 V 0.207363 -0.208131 45 V 0.210345 -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 0.222639 -0.219950 51 V 0.223673 -0.242322 52 V 0.235630 -0.243743 53 V 0.305938 -0.036800 54 V 0.313182 -0.113556 55 V 0.315887 -0.087411 56 V 0.328452 -0.090411 57 V 0.353981 -0.037956 Total kinetic energy from orbitals=-3.403487848584D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.167 -0.033 70.632 -51.870 -0.075 77.912 This type of calculation cannot be archived. NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 7 minutes 14.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 12:25:22 2018.