Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9064. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\th ird run\TS_IRC_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity gf print integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=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=1,131=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=1,131=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 -0.6562 0.73006 -0.64515 C -0.65606 -0.72978 -0.64531 C -1.80162 -1.41362 -0.05897 C -2.85287 -0.72419 0.44636 C -2.85298 0.72379 0.44657 C -1.80187 1.41354 -0.05861 C 0.48497 1.41349 -0.99054 C 0.48526 -1.41292 -0.9909 H -1.78382 -2.50336 -0.05934 H -3.71959 -1.23216 0.86807 H -3.71975 1.2315 0.8685 H -1.78423 2.50329 -0.05865 H 0.60123 2.46585 -0.75795 H 1.17755 -1.09188 -1.76346 S 1.81088 -0.00008 0.37043 H 1.17753 1.09269 -1.76294 H 0.60175 -2.46529 -0.7585 O 1.42218 -0.00024 1.74028 O 3.12576 0.00005 -0.1807 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= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 -0.656196 0.730055 -0.645152 2 6 0 -0.656063 -0.729784 -0.645313 3 6 0 -1.801616 -1.413618 -0.058965 4 6 0 -2.852866 -0.724188 0.446358 5 6 0 -2.852981 0.723794 0.446568 6 6 0 -1.801870 1.413538 -0.058610 7 6 0 0.484970 1.413490 -0.990542 8 6 0 0.485256 -1.412918 -0.990899 9 1 0 -1.783817 -2.503364 -0.059337 10 1 0 -3.719591 -1.232156 0.868069 11 1 0 -3.719751 1.231500 0.868500 12 1 0 -1.784234 2.503287 -0.058650 13 1 0 0.601227 2.465845 -0.757953 14 1 0 1.177545 -1.091883 -1.763458 15 16 0 1.810876 -0.000081 0.370431 16 1 0 1.177526 1.092690 -1.762943 17 1 0 0.601746 -2.465291 -0.758495 18 8 0 1.422178 -0.000241 1.740283 19 8 0 3.125762 0.000048 -0.180697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500187 1.457300 0.000000 4 C 2.851592 2.453104 1.354914 0.000000 5 C 2.453112 2.851586 2.435049 1.447982 0.000000 6 C 1.457309 2.500185 2.827156 2.435048 1.354912 7 C 1.374277 2.452501 3.753512 4.216100 3.699038 8 C 2.452506 1.374304 2.469471 3.699070 4.216121 9 H 3.474148 2.181922 1.089891 2.136366 3.437092 10 H 3.940114 3.453680 2.137978 1.089534 2.180462 11 H 3.453688 3.940108 3.396481 2.180461 1.089533 12 H 2.181927 3.474146 3.916944 3.437092 2.136366 13 H 2.146347 3.435915 4.616543 4.853600 4.051810 14 H 2.816500 2.177954 3.447348 4.611149 4.942271 15 S 2.766035 2.765862 3.902892 4.720231 4.720313 16 H 2.177957 2.816480 4.249754 4.942278 4.611183 17 H 3.435913 2.146364 2.715052 4.051846 4.853615 18 O 3.247040 3.246904 3.953198 4.524858 4.524921 19 O 3.879669 3.879526 5.127604 6.054891 6.054968 6 7 8 9 10 6 C 0.000000 7 C 2.469440 0.000000 8 C 3.753527 2.826408 0.000000 9 H 3.916944 4.621286 2.684320 0.000000 10 H 3.396481 5.303981 4.600997 2.494649 0.000000 11 H 2.137975 4.600960 5.303998 4.307892 2.463656 12 H 1.089892 2.684281 4.621291 5.006651 4.307894 13 H 2.715015 1.084004 3.887482 5.556036 5.915119 14 H 4.249771 2.711817 1.085898 3.696752 5.561165 15 S 3.903118 2.368218 2.367825 4.401471 5.687857 16 H 3.447390 1.085887 2.711708 4.960184 6.025686 17 H 4.616549 3.887470 1.084007 2.486198 4.779151 18 O 3.953387 3.214716 3.214473 4.447770 5.358746 19 O 5.127808 3.102813 3.102446 5.512329 7.033996 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 4.779101 2.486132 0.000000 14 H 6.025680 4.960217 3.741739 0.000000 15 S 5.687943 4.401793 2.969393 2.479238 0.000000 16 H 5.561212 3.696812 1.796575 2.184573 2.479227 17 H 5.915126 5.556028 4.931136 1.796593 2.968793 18 O 5.358790 4.448021 3.605097 3.678006 1.423931 19 O 7.034084 5.512637 3.575843 2.737334 1.425716 16 17 18 19 16 H 0.000000 17 H 3.741613 0.000000 18 O 3.677900 3.604646 0.000000 19 O 2.737333 3.575249 2.567560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053234 0.7010744 0.6545929 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.240030729495 1.379604011944 -1.219160594083 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 -1.239779395919 -1.379091896162 -1.219464839991 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 -3.404560836625 -2.671350876518 -0.111427701426 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 -5.391135433821 -1.368516988722 0.843494377223 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 -5.391352752326 1.367772436626 0.843891219710 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 -3.405040827063 2.671199698427 -0.110756848648 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.916460482666 2.671108991573 -1.871853103121 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.917000944340 -2.670028068225 -1.872527735350 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.370925601186 -4.730672370925 -0.112130679547 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.029008316346 -2.328437392992 1.640412674448 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.029310672528 2.327197732649 1.641227146411 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.371713616983 4.730526862013 -0.110832437694 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.136154373696 4.659771736145 -1.432323591599 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.225237559149 -2.063359839154 -3.332452666846 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.422059700615 -0.000153067817 0.700013141131 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 H16 Shell 16 S 6 bf 48 - 48 2.225201654352 2.064884848143 -3.331479457888 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 H17 Shell 17 S 6 bf 49 - 49 1.137135141559 -4.658724827868 -1.433347823163 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 O18 Shell 18 SP 6 bf 50 - 53 2.687526932215 -0.000455423998 3.288658263717 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 5.906834136581 0.000090706854 -0.341467843034 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7090865739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400174432576E-02 A.U. after 22 cycles NFock= 21 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=7.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06064 0.41304 -0.05953 -0.25027 -0.30074 2 1PX 0.02542 -0.02945 0.00345 -0.18556 0.00029 3 1PY -0.01003 -0.06035 0.00580 0.02705 -0.20439 4 1PZ 0.00349 0.03334 0.00417 0.06583 -0.01901 5 2 C 1S 0.06065 0.41303 -0.05953 -0.25028 0.30072 6 1PX 0.02543 -0.02947 0.00345 -0.18556 -0.00026 7 1PY 0.01003 0.06034 -0.00580 -0.02710 -0.20439 8 1PZ 0.00349 0.03335 0.00417 0.06583 0.01896 9 3 C 1S 0.01806 0.32675 -0.04894 0.17463 0.38235 10 1PX 0.00965 0.01726 0.00023 -0.15220 0.03733 11 1PY 0.00713 0.11651 -0.01662 0.06352 0.00332 12 1PZ -0.00276 -0.00813 0.00171 0.06944 -0.01754 13 4 C 1S 0.00847 0.29619 -0.04776 0.38777 0.17282 14 1PX 0.00569 0.09897 -0.01414 0.03796 0.07634 15 1PY 0.00161 0.04479 -0.00722 0.06444 -0.11990 16 1PZ -0.00227 -0.04782 0.00737 -0.01980 -0.03669 17 5 C 1S 0.00847 0.29619 -0.04776 0.38777 -0.17279 18 1PX 0.00569 0.09898 -0.01415 0.03797 -0.07632 19 1PY -0.00161 -0.04476 0.00722 -0.06443 -0.11992 20 1PZ -0.00227 -0.04784 0.00737 -0.01982 0.03665 21 6 C 1S 0.01805 0.32675 -0.04894 0.17463 -0.38235 22 1PX 0.00965 0.01728 0.00022 -0.15219 -0.03734 23 1PY -0.00712 -0.11650 0.01662 -0.06357 0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06942 0.01755 25 7 C 1S 0.06747 0.19936 -0.05038 -0.31639 -0.30271 26 1PX 0.00850 -0.08852 -0.00022 0.05477 0.09979 27 1PY -0.02723 -0.06520 0.01342 0.07969 -0.00182 28 1PZ 0.01847 0.02933 0.00668 -0.00868 -0.03427 29 8 C 1S 0.06750 0.19936 -0.05039 -0.31642 0.30270 30 1PX 0.00851 -0.08853 -0.00023 0.05479 -0.09978 31 1PY 0.02723 0.06518 -0.01342 -0.07967 -0.00186 32 1PZ 0.01849 0.02934 0.00668 -0.00870 0.03427 33 9 H 1S 0.00608 0.09961 -0.01536 0.04584 0.17474 34 10 H 1S 0.00150 0.08382 -0.01415 0.14412 0.06975 35 11 H 1S 0.00150 0.08382 -0.01415 0.14412 -0.06974 36 12 H 1S 0.00608 0.09961 -0.01536 0.04584 -0.17474 37 13 H 1S 0.02307 0.06507 -0.01685 -0.10628 -0.14077 38 14 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 39 15 S 1S 0.63389 -0.02776 -0.00743 -0.02251 0.00001 40 1PX 0.15145 -0.12070 -0.30230 0.09627 -0.00002 41 1PY -0.00002 -0.00001 -0.00005 0.00000 -0.04853 42 1PZ 0.14318 0.00135 0.36670 0.07495 -0.00003 43 1D 0 0.04156 0.00557 0.07700 0.00422 0.00000 44 1D+1 -0.07305 0.01519 0.00933 -0.01605 0.00000 45 1D-1 -0.00002 0.00000 -0.00001 0.00000 0.00366 46 1D+2 0.05203 -0.01258 -0.04377 0.00717 0.00000 47 1D-2 0.00001 0.00000 -0.00001 0.00000 0.00447 48 16 H 1S 0.03844 0.06965 -0.03630 -0.14305 -0.09384 49 17 H 1S 0.02309 0.06507 -0.01685 -0.10630 0.14077 50 18 O 1S 0.44563 0.02131 0.58786 0.06685 -0.00002 51 1PX 0.09690 -0.01912 0.02871 0.02636 -0.00001 52 1PY 0.00003 0.00000 0.00002 0.00000 -0.01147 53 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 54 19 O 1S 0.42851 -0.15823 -0.57018 0.08785 -0.00002 55 1PX -0.22782 0.04859 0.17944 -0.00867 0.00000 56 1PY -0.00003 0.00001 0.00002 0.00000 -0.01146 57 1PZ 0.12378 -0.03186 -0.04360 0.03046 -0.00001 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 -0.21131 -0.02971 2 1PX -0.15856 0.21371 0.04187 0.13363 -0.03343 3 1PY -0.08668 0.07078 -0.31043 -0.12597 -0.04767 4 1PZ 0.05863 -0.08260 -0.03368 -0.06281 0.05919 5 2 C 1S 0.13117 -0.19808 0.20641 0.21136 -0.02936 6 1PX 0.15860 0.21370 0.04181 -0.13352 -0.03369 7 1PY -0.08665 -0.07068 0.31043 -0.12611 0.04745 8 1PZ -0.05866 -0.08260 -0.03361 0.06267 0.05934 9 3 C 1S -0.28201 -0.18680 -0.29078 0.12655 0.03974 10 1PX 0.16702 -0.14970 0.01807 0.26166 -0.01064 11 1PY -0.01296 -0.01756 0.19787 -0.01171 0.01228 12 1PZ -0.07693 0.07986 -0.01351 -0.13106 0.01545 13 4 C 1S -0.28034 0.29491 0.10219 -0.24441 -0.03405 14 1PX -0.06410 -0.15314 -0.10915 0.06750 0.05683 15 1PY 0.18573 0.11612 0.20261 0.15088 -0.03111 16 1PZ 0.03187 0.07640 0.05058 -0.03381 -0.02285 17 5 C 1S 0.28040 0.29486 0.10220 0.24447 -0.03363 18 1PX 0.06405 -0.15313 -0.10912 -0.06763 0.05670 19 1PY 0.18573 -0.11621 -0.20263 0.15081 0.03138 20 1PZ -0.03181 0.07637 0.05053 0.03390 -0.02278 21 6 C 1S 0.28199 -0.18683 -0.29078 -0.12661 0.03951 22 1PX -0.16705 -0.14966 0.01808 -0.26164 -0.01109 23 1PY -0.01301 0.01751 -0.19786 -0.01175 -0.01230 24 1PZ 0.07695 0.07985 -0.01356 0.13104 0.01567 25 7 C 1S -0.35978 0.28082 -0.16837 0.24349 -0.08809 26 1PX 0.03079 0.10640 -0.06141 0.20050 0.07011 27 1PY -0.00314 0.01005 -0.17413 0.06889 -0.05493 28 1PZ -0.00223 -0.04933 0.01179 -0.08765 0.04769 29 8 C 1S 0.35981 0.28076 -0.16837 -0.24331 -0.08856 30 1PX -0.03076 0.10642 -0.06146 -0.20062 0.06979 31 1PY -0.00316 -0.01002 0.17412 0.06874 0.05507 32 1PZ 0.00222 -0.04933 0.01184 0.08758 0.04791 33 9 H 1S -0.11676 -0.07304 -0.24978 0.06685 0.00929 34 10 H 1S -0.13795 0.18818 0.05354 -0.19397 -0.04016 35 11 H 1S 0.13798 0.18814 0.05355 0.19404 -0.03982 36 12 H 1S 0.11675 -0.07305 -0.24978 -0.06685 0.00917 37 13 H 1S -0.16441 0.13490 -0.18089 0.15856 -0.06256 38 14 H 1S 0.14830 0.19271 -0.08304 -0.20660 -0.02107 39 15 S 1S 0.00003 0.09480 -0.00701 -0.00045 0.50447 40 1PX -0.00003 -0.08010 -0.00407 0.00007 -0.06771 41 1PY -0.06997 0.00000 0.00002 0.09163 0.00008 42 1PZ -0.00004 -0.07203 0.00410 0.00008 -0.05750 43 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 44 1D+1 0.00001 0.01224 -0.00061 -0.00001 0.00939 45 1D-1 0.00591 0.00000 0.00000 -0.00685 0.00000 46 1D+2 0.00000 -0.01093 0.00657 0.00001 -0.00919 47 1D-2 0.00545 0.00000 0.00000 -0.00141 0.00000 48 16 H 1S -0.14827 0.19274 -0.08304 0.20667 -0.02066 49 17 H 1S 0.16443 0.13488 -0.18089 -0.15843 -0.06286 50 18 O 1S -0.00003 -0.06140 -0.00520 0.00043 -0.49783 51 1PX -0.00001 -0.01718 -0.00462 -0.00004 0.05770 52 1PY -0.01825 0.00000 0.00001 0.03525 0.00006 53 1PZ -0.00001 -0.02297 -0.00205 0.00024 -0.28198 54 19 O 1S -0.00004 -0.12087 0.02816 0.00045 -0.49636 55 1PX 0.00000 -0.02793 0.00615 0.00023 -0.26850 56 1PY -0.02048 0.00000 0.00001 0.04506 0.00001 57 1PZ -0.00001 -0.02671 0.00337 -0.00006 0.09326 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 1 1 C 1S -0.09119 -0.03620 0.20624 0.06037 0.03516 2 1PX -0.15949 0.11667 0.15309 -0.21489 -0.01637 3 1PY -0.08589 -0.24195 0.08106 -0.06334 -0.00531 4 1PZ 0.04431 -0.09973 -0.06034 -0.19787 0.06037 5 2 C 1S -0.09119 -0.03617 -0.20625 0.06026 -0.03543 6 1PX -0.15952 0.11666 -0.15308 -0.21488 0.01729 7 1PY 0.08586 0.24199 0.08108 0.06331 -0.00572 8 1PZ 0.04434 -0.09971 0.06032 -0.19816 -0.05964 9 3 C 1S -0.01672 0.07895 0.18146 0.00931 -0.01527 10 1PX -0.04767 -0.24749 0.02731 0.03373 -0.01271 11 1PY 0.28503 -0.10198 -0.21384 -0.04478 -0.11429 12 1PZ 0.00999 0.10537 -0.01300 -0.17780 -0.01079 13 4 C 1S -0.03379 -0.02857 -0.19132 -0.01655 -0.00961 14 1PX 0.29621 0.09767 0.13514 -0.17988 -0.05569 15 1PY 0.14654 -0.28808 0.08706 -0.01956 -0.00547 16 1PZ -0.15052 -0.05456 -0.06541 -0.03367 0.02090 17 5 C 1S -0.03379 -0.02861 0.19131 -0.01651 0.00969 18 1PX 0.29622 0.09765 -0.13512 -0.17968 0.05649 19 1PY -0.14645 0.28809 0.08708 0.01952 -0.00566 20 1PZ -0.15058 -0.05449 0.06544 -0.03371 -0.02082 21 6 C 1S -0.01672 0.07899 -0.18145 0.00936 0.01523 22 1PX -0.04762 -0.24749 -0.02733 0.03378 0.01260 23 1PY -0.28503 0.10193 -0.21384 0.04444 -0.11450 24 1PZ 0.00991 0.10541 0.01297 -0.17771 0.01145 25 7 C 1S 0.08112 -0.04422 -0.01270 -0.00117 -0.04273 26 1PX 0.23816 0.12641 -0.26927 0.04908 0.05428 27 1PY 0.09850 -0.28287 -0.21985 0.03970 -0.10470 28 1PZ -0.12288 -0.14872 0.07476 -0.26569 0.08024 29 8 C 1S 0.08111 -0.04420 0.01269 -0.00098 0.04276 30 1PX 0.23816 0.12628 0.26933 0.04887 -0.05459 31 1PY -0.09843 0.28297 -0.21972 -0.03995 -0.10451 32 1PZ -0.12292 -0.14869 -0.07486 -0.26623 -0.07925 33 9 H 1S -0.19060 0.09614 0.24198 0.03799 0.07538 34 10 H 1S -0.25358 0.00766 -0.21498 0.09187 0.03368 35 11 H 1S -0.25359 0.00761 0.21498 0.09176 -0.03413 36 12 H 1S -0.19059 0.09617 -0.24197 0.03773 -0.07555 37 13 H 1S 0.09784 -0.20744 -0.16453 -0.00664 -0.07724 38 14 H 1S 0.18429 0.16302 0.11141 0.14598 0.00801 39 15 S 1S -0.02246 -0.01769 0.00000 -0.06094 0.00012 40 1PX -0.01033 -0.08507 0.00001 0.34069 -0.00069 41 1PY 0.00000 0.00009 -0.07813 0.00120 0.57670 42 1PZ -0.05240 -0.11606 -0.00003 0.06276 0.00004 43 1D 0 0.00614 0.00691 0.00000 -0.01580 0.00005 44 1D+1 -0.00178 -0.00397 0.00000 0.03653 -0.00006 45 1D-1 0.00000 0.00000 0.00011 0.00007 0.03166 46 1D+2 -0.00764 -0.00209 0.00000 0.01324 -0.00003 47 1D-2 0.00000 0.00000 -0.00735 0.00007 0.03647 48 16 H 1S 0.18431 0.16304 -0.11139 0.14579 -0.00858 49 17 H 1S 0.09784 -0.20747 0.16449 -0.00643 0.07724 50 18 O 1S 0.07530 0.11331 0.00003 0.08097 -0.00025 51 1PX -0.02535 -0.09337 0.00000 0.27956 -0.00051 52 1PY -0.00001 0.00004 -0.05239 0.00106 0.52311 53 1PZ 0.05544 0.07525 0.00002 0.23671 -0.00053 54 19 O 1S -0.00105 0.04714 -0.00001 -0.25081 0.00053 55 1PX -0.01098 0.00066 -0.00001 -0.22716 0.00051 56 1PY 0.00000 0.00007 -0.06703 0.00102 0.52590 57 1PZ -0.05003 -0.11842 -0.00002 0.28903 -0.00047 16 17 18 19 20 O O O O O Eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 1 1 C 1S -0.00993 -0.04517 -0.03334 -0.02229 -0.05424 2 1PX 0.14100 0.18399 0.21303 -0.08033 -0.03417 3 1PY 0.03844 0.01187 0.16582 0.02769 0.26638 4 1PZ -0.19182 -0.05706 -0.03121 0.10884 -0.14953 5 2 C 1S -0.00991 0.04515 -0.03333 0.02222 -0.05426 6 1PX 0.14101 -0.18389 0.21311 0.08032 -0.03423 7 1PY -0.03838 0.01174 -0.16579 0.02741 -0.26638 8 1PZ -0.19184 0.05709 -0.03126 -0.10889 -0.14944 9 3 C 1S -0.02032 0.05665 -0.01017 0.06312 0.04852 10 1PX -0.20073 -0.02376 -0.08500 -0.07418 0.08908 11 1PY 0.04797 0.44861 0.03077 -0.09147 -0.09193 12 1PZ 0.03041 -0.00951 0.08725 -0.00100 -0.17906 13 4 C 1S 0.02480 0.03355 0.03442 -0.05286 0.02402 14 1PX 0.15372 0.24590 0.18160 0.08167 -0.02163 15 1PY -0.04244 0.02375 0.07913 0.01524 0.33749 16 1PZ -0.12620 -0.12669 -0.04851 -0.05504 -0.11563 17 5 C 1S 0.02480 -0.03353 0.03442 0.05289 0.02396 18 1PX 0.15371 -0.24580 0.18167 -0.08164 -0.02147 19 1PY 0.04250 0.02364 -0.07909 0.01485 -0.33747 20 1PZ -0.12619 0.12674 -0.04857 0.05501 -0.11581 21 6 C 1S -0.02033 -0.05665 -0.01016 -0.06307 0.04859 22 1PX -0.20073 0.02367 -0.08500 0.07434 0.08895 23 1PY -0.04800 0.44859 -0.03091 -0.09139 0.09210 24 1PZ 0.03041 0.00972 0.08724 0.00087 -0.17903 25 7 C 1S 0.05297 -0.02351 0.01194 -0.03744 -0.03079 26 1PX -0.18510 -0.12701 -0.20302 -0.07034 -0.06653 27 1PY -0.01369 -0.05524 -0.09448 0.42019 -0.23937 28 1PZ -0.05420 0.10499 0.11682 0.28123 -0.17086 29 8 C 1S 0.05297 0.02351 0.01194 0.03741 -0.03085 30 1PX -0.18511 0.12693 -0.20306 0.07014 -0.06662 31 1PY 0.01373 -0.05514 0.09448 0.42050 0.23897 32 1PZ -0.05423 -0.10496 0.11688 -0.28128 -0.17050 33 9 H 1S -0.04901 -0.29414 -0.03138 0.09095 0.09250 34 10 H 1S -0.09844 -0.16705 -0.12985 -0.09934 -0.12593 35 11 H 1S -0.09844 0.16699 -0.12990 0.09920 -0.12606 36 12 H 1S -0.04900 0.29412 -0.03145 -0.09087 0.09260 37 13 H 1S -0.00561 -0.03565 -0.06103 0.31134 -0.21929 38 14 H 1S -0.04721 0.10688 -0.12571 0.26482 0.10439 39 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-- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 1 1 C 1S -0.02590 -0.06080 0.00373 0.00076 0.00922 2 1PX 0.06095 0.29149 0.08230 -0.02093 0.02608 3 1PY -0.00744 -0.03713 -0.33873 -0.00023 -0.05383 4 1PZ 0.22926 -0.04410 -0.04626 0.00064 -0.01136 5 2 C 1S -0.02591 0.06080 0.00375 -0.00077 0.00922 6 1PX 0.06098 -0.29145 0.08219 0.02091 0.02608 7 1PY 0.00740 -0.03722 0.33876 -0.00030 0.05384 8 1PZ 0.22921 0.04420 -0.04618 -0.00062 -0.01133 9 3 C 1S 0.03688 -0.00582 -0.01249 -0.00290 -0.00777 10 1PX 0.22167 0.27668 -0.10198 -0.01601 -0.02182 11 1PY -0.09073 0.03127 -0.30166 -0.00347 -0.04244 12 1PZ 0.23215 -0.20647 -0.03782 0.01218 0.01333 13 4 C 1S -0.00306 0.03519 0.01616 -0.00065 0.00416 14 1PX 0.11450 -0.30842 -0.00341 0.01386 0.01277 15 1PY 0.16572 -0.00009 0.31150 -0.00099 0.03732 16 1PZ 0.31092 0.11398 -0.12524 -0.00540 -0.00467 17 5 C 1S -0.00306 -0.03519 0.01616 0.00065 0.00416 18 1PX 0.11453 0.30845 -0.00333 -0.01387 0.01278 19 1PY -0.16580 0.00005 -0.31146 -0.00094 -0.03732 20 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0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834114 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824291 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659592 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824299 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834117 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643905 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.672880 Mulliken charges: 1 1 C 0.051241 2 C 0.051182 3 C -0.172165 4 C -0.125518 5 C -0.125509 6 C -0.172179 7 C -0.412649 8 C -0.412633 9 H 0.155485 10 H 0.150228 11 H 0.150227 12 H 0.155488 13 H 0.165886 14 H 0.175709 15 S 1.340408 16 H 0.175701 17 H 0.165883 18 O -0.643905 19 O -0.672880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051241 2 C 0.051182 3 C -0.016680 4 C 0.024709 5 C 0.024718 6 C -0.016691 7 C -0.071063 8 C -0.071040 15 S 1.340408 18 O -0.643905 19 O -0.672880 APT charges: 1 1 C 0.051241 2 C 0.051182 3 C -0.172165 4 C -0.125518 5 C -0.125509 6 C -0.172179 7 C -0.412649 8 C -0.412633 9 H 0.155485 10 H 0.150228 11 H 0.150227 12 H 0.155488 13 H 0.165886 14 H 0.175709 15 S 1.340408 16 H 0.175701 17 H 0.165883 18 O -0.643905 19 O -0.672880 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051241 2 C 0.051182 3 C -0.016680 4 C 0.024709 5 C 0.024718 6 C -0.016691 7 C -0.071063 8 C -0.071040 15 S 1.340408 18 O -0.643905 19 O -0.672880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2229 Y= -0.0001 Z= -1.9526 Tot= 3.7682 N-N= 3.377090865739D+02 E-N=-6.035170983426D+02 KE=-3.434119089566D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911275 2 O -1.109518 -1.101034 3 O -1.091791 -0.871257 4 O -1.031672 -1.024891 5 O -0.997329 -1.002861 6 O -0.910143 -0.910248 7 O -0.858974 -0.859476 8 O -0.782181 -0.777058 9 O -0.736734 -0.735603 10 O -0.731252 -0.607864 11 O -0.640870 -0.624414 12 O -0.619890 -0.575837 13 O -0.601198 -0.606864 14 O -0.554952 -0.472067 15 O -0.552546 -0.403022 16 O -0.541596 -0.426806 17 O -0.537174 -0.519979 18 O -0.532718 -0.426749 19 O -0.521922 -0.533824 20 O -0.512256 -0.481299 21 O -0.481915 -0.442142 22 O -0.466791 -0.448289 23 O -0.443620 -0.438846 24 O -0.435142 -0.269251 25 O -0.431659 -0.268670 26 O -0.415217 -0.381822 27 O -0.398902 -0.404879 28 O -0.329464 -0.303518 29 O -0.329417 -0.340750 30 V -0.054841 -0.293510 31 V -0.015586 -0.176832 32 V 0.016249 -0.263520 33 V 0.027783 -0.230585 34 V 0.046743 -0.097465 35 V 0.082052 -0.238585 36 V 0.102038 -0.037335 37 V 0.130768 -0.214233 38 V 0.134064 -0.206932 39 V 0.148558 -0.229270 40 V 0.159655 -0.195997 41 V 0.169936 -0.217925 42 V 0.175799 -0.197584 43 V 0.183565 -0.207580 44 V 0.196615 -0.235349 45 V 0.197516 -0.222737 46 V 0.201913 -0.240600 47 V 0.204241 -0.244153 48 V 0.208172 -0.268417 49 V 0.213879 -0.230406 50 V 0.215100 -0.230320 51 V 0.215316 -0.232410 52 V 0.220597 -0.224944 53 V 0.289532 -0.077374 54 V 0.292940 -0.123732 55 V 0.301225 -0.085607 56 V 0.302111 -0.106761 57 V 0.337421 -0.036232 Total kinetic energy from orbitals=-3.434119089566D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.067 0.004 83.334 -27.278 -0.001 56.608 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013994 0.000003740 0.000006101 2 6 0.000015049 -0.000009550 -0.000003285 3 6 -0.000003617 -0.000000259 0.000000814 4 6 0.000001300 -0.000003599 -0.000001739 5 6 0.000002096 0.000003199 -0.000001047 6 6 -0.000003884 0.000000375 0.000003452 7 6 -0.000002743 -0.000001398 -0.000008949 8 6 -0.000014911 0.000000831 -0.000004963 9 1 0.000000975 -0.000000119 0.000001813 10 1 0.000000340 -0.000000009 0.000000729 11 1 -0.000001067 0.000000315 -0.000000943 12 1 -0.000000142 -0.000000027 -0.000000161 13 1 0.000002217 -0.000001903 0.000003106 14 1 -0.000001151 -0.000000158 0.000001396 15 16 -0.000004127 0.000009798 0.000008909 16 1 -0.000003064 0.000002189 -0.000003099 17 1 -0.000000001 0.000000443 0.000000098 18 8 -0.000002314 -0.000002760 -0.000000845 19 8 0.000001047 -0.000001105 -0.000001387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015049 RMS 0.000004683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2443 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701881 0.727259 -0.663370 2 6 0 -0.701750 -0.726983 -0.663531 3 6 0 -1.843952 -1.412935 -0.080442 4 6 0 -2.896810 -0.722998 0.425946 5 6 0 -2.896924 0.722612 0.426156 6 6 0 -1.844205 1.412863 -0.080086 7 6 0 0.453738 1.404803 -0.998038 8 6 0 0.454026 -1.404225 -0.998387 9 1 0 -1.826430 -2.502549 -0.080664 10 1 0 -3.762688 -1.232559 0.847402 11 1 0 -3.762848 1.231911 0.847831 12 1 0 -1.826845 2.502480 -0.079976 13 1 0 0.571892 2.455511 -0.758157 14 1 0 1.125749 -1.094851 -1.794555 15 16 0 1.759081 -0.000075 0.341415 16 1 0 1.125730 1.095658 -1.794050 17 1 0 0.572403 -2.454957 -0.758702 18 8 0 1.379681 -0.000238 1.716098 19 8 0 3.080210 0.000051 -0.199111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454242 0.000000 3 C 2.494908 1.454355 0.000000 4 C 2.847380 2.450564 1.356817 0.000000 5 C 2.450572 2.847373 2.434328 1.445610 0.000000 6 C 1.454365 2.494905 2.825798 2.434328 1.356815 7 C 1.380769 2.447765 3.749801 4.216804 3.704139 8 C 2.447771 1.380798 2.474550 3.704173 4.216826 9 H 3.469268 2.181118 1.089755 2.137561 3.435766 10 H 3.935970 3.450778 2.138920 1.089505 2.179378 11 H 3.450786 3.935963 3.396920 2.179376 1.089504 12 H 2.181124 3.469265 3.915452 3.435766 2.137561 13 H 2.149032 3.429196 4.610909 4.851486 4.054408 14 H 2.817781 2.180434 3.443614 4.609759 4.941318 15 S 2.755892 2.755721 3.893068 4.712439 4.712520 16 H 2.180439 2.817761 4.248353 4.941328 4.609797 17 H 3.429196 2.149051 2.717465 4.054443 4.851501 18 O 3.244075 3.243940 3.951592 4.524959 4.525021 19 O 3.879250 3.879109 5.124255 6.052955 6.053032 6 7 8 9 10 6 C 0.000000 7 C 2.474518 0.000000 8 C 3.749817 2.809028 0.000000 9 H 3.915452 4.616074 2.692398 0.000000 10 H 3.396920 5.304674 4.606200 2.494649 0.000000 11 H 2.138917 4.606161 5.304692 4.307901 2.464470 12 H 1.089755 2.692358 4.616080 5.005029 4.307903 13 H 2.717429 1.084201 3.869001 5.549172 5.913397 14 H 4.248371 2.708192 1.086650 3.692478 5.558391 15 S 3.893292 2.339174 2.338777 4.392768 5.680226 16 H 3.443661 1.086636 2.708078 4.959641 6.024491 17 H 4.610916 3.868993 1.084205 2.493271 4.781928 18 O 3.951780 3.193437 3.193188 4.446241 5.358844 19 O 5.124458 3.083824 3.083453 5.509279 7.031342 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.781880 2.493206 0.000000 14 H 6.024483 4.959675 3.739779 0.000000 15 S 5.680312 4.393087 2.940813 2.482340 0.000000 16 H 5.558444 3.692546 1.796944 2.190509 2.482332 17 H 5.913404 5.549166 4.910468 1.796962 2.940222 18 O 5.358888 4.446492 3.578430 3.686101 1.426078 19 O 7.031431 5.509586 3.554360 2.750304 1.427428 16 17 18 19 16 H 0.000000 17 H 3.739651 0.000000 18 O 3.686003 3.577985 0.000000 19 O 2.750305 3.553773 2.561216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207786 0.7029282 0.6560462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9999880650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.082142 0.000007 -0.037855 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) = 0.369982091132E-02 A.U. after 17 cycles NFock= 16 Conv=0.27D-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=7.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.96D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=9.14D-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=3.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.63D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.61D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001033570 -0.000968963 0.000644533 2 6 -0.001032816 0.000962633 0.000635408 3 6 0.000519569 0.000139309 -0.000492433 4 6 -0.000229774 0.000523607 -0.000004602 5 6 -0.000228819 -0.000524077 -0.000004073 6 6 0.000519560 -0.000139055 -0.000489532 7 6 0.003552079 -0.002005847 0.002764522 8 6 0.003540193 0.002004951 0.002770174 9 1 0.000019216 0.000016527 -0.000013718 10 1 0.000015328 -0.000004643 -0.000003749 11 1 0.000013908 0.000004957 -0.000005450 12 1 0.000018126 -0.000016677 -0.000015685 13 1 0.000223694 -0.000204780 0.000297607 14 1 -0.000364628 -0.000212477 -0.000126499 15 16 -0.005033875 0.000011222 -0.005385948 16 1 -0.000366621 0.000214377 -0.000131230 17 1 0.000221277 0.000203077 0.000294533 18 8 0.000313075 -0.000002891 -0.001239715 19 8 -0.000665921 -0.000001251 0.000505857 ------------------------------------------------------------------- Cartesian Forces: Max 0.005385948 RMS 0.001404745 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 = 0.000004811 at pt 43 Maximum DWI gradient std dev = 0.055122034 at pt 41 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 -0.704823 0.723940 -0.661094 2 6 0 -0.704705 -0.723672 -0.661276 3 6 0 -1.842481 -1.412181 -0.082142 4 6 0 -2.897422 -0.721384 0.425776 5 6 0 -2.897538 0.720996 0.425977 6 6 0 -1.842727 1.412106 -0.081778 7 6 0 0.466868 1.395960 -0.985849 8 6 0 0.467129 -1.395405 -0.986196 9 1 0 -1.825429 -2.501629 -0.081570 10 1 0 -3.762019 -1.233006 0.847245 11 1 0 -3.762209 1.232359 0.847611 12 1 0 -1.825859 2.501557 -0.080923 13 1 0 0.583850 2.445909 -0.741430 14 1 0 1.114925 -1.100293 -1.807612 15 16 0 1.751127 -0.000054 0.332890 16 1 0 1.114848 1.101117 -1.807205 17 1 0 0.584271 -2.445408 -0.742068 18 8 0 1.380698 -0.000247 1.712342 19 8 0 3.078202 0.000048 -0.197508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447612 0.000000 3 C 2.488466 1.450509 0.000000 4 C 2.842136 2.447385 1.359441 0.000000 5 C 2.447393 2.842130 2.433469 1.442379 0.000000 6 C 1.450518 2.488465 2.824287 2.433468 1.359440 7 C 1.389221 2.443516 3.746390 4.218326 3.710534 8 C 2.443519 1.389241 2.480301 3.710548 4.218337 9 H 3.463511 2.180187 1.089582 2.139122 3.433997 10 H 3.930798 3.447060 2.140208 1.089459 2.177823 11 H 3.447070 3.930792 3.397556 2.177823 1.089460 12 H 2.180193 3.463509 3.913773 3.433997 2.139122 13 H 2.152280 3.422432 4.605063 4.849058 4.056874 14 H 2.820250 2.183342 3.438135 4.607659 4.940230 15 S 2.746609 2.746470 3.883345 4.705098 4.705174 16 H 2.183354 2.820245 4.247153 4.940245 4.607694 17 H 3.422439 2.152292 2.718857 4.056883 4.849065 18 O 3.241456 3.241344 3.950014 4.525217 4.525287 19 O 3.879460 3.879335 5.120627 6.051200 6.051278 6 7 8 9 10 6 C 0.000000 7 C 2.480289 0.000000 8 C 3.746401 2.791365 0.000000 9 H 3.913773 4.611242 2.701463 0.000000 10 H 3.397555 5.306146 4.612328 2.494490 0.000000 11 H 2.140207 4.612313 5.306155 4.307802 2.465365 12 H 1.089582 2.701450 4.611249 5.003186 4.307803 13 H 2.718854 1.084351 3.850873 5.542398 5.911419 14 H 4.247158 2.706760 1.086948 3.686278 5.554319 15 S 3.883546 2.310248 2.309901 4.384223 5.672698 16 H 3.438177 1.086939 2.706699 4.960124 6.023128 17 H 4.605074 3.850886 1.084356 2.499215 4.783938 18 O 3.950199 3.172492 3.172251 4.444579 5.358696 19 O 5.120824 3.064166 3.063825 5.506127 7.028553 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 4.783930 2.499213 0.000000 14 H 6.023115 4.960139 3.740900 0.000000 15 S 5.672799 4.384532 2.915379 2.489383 0.000000 16 H 5.554364 3.686331 1.796190 2.201410 2.489466 17 H 5.911424 5.542409 4.891317 1.796194 2.914934 18 O 5.358784 4.444865 3.555227 3.697406 1.428322 19 O 7.028662 5.506446 3.535517 2.767245 1.429143 16 17 18 19 16 H 0.000000 17 H 3.740838 0.000000 18 O 3.697417 3.554889 0.000000 19 O 2.767353 3.535038 2.555200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360442 0.7046384 0.6574607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2744466629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= 0.000057 0.000000 0.000047 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263546198488E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002105732 -0.001977620 0.001451359 2 6 -0.002107188 0.001975474 0.001449456 3 6 0.001058233 0.000385566 -0.001118641 4 6 -0.000484039 0.001129628 -0.000036417 5 6 -0.000484116 -0.001129811 -0.000038531 6 6 0.001060080 -0.000385849 -0.001117689 7 6 0.008003851 -0.004966070 0.006699031 8 6 0.007998469 0.004961038 0.006701323 9 1 0.000046121 0.000042698 -0.000038845 10 1 0.000036066 -0.000017568 -0.000003977 11 1 0.000035836 0.000017620 -0.000004609 12 1 0.000046218 -0.000042733 -0.000038960 13 1 0.000537442 -0.000454283 0.000726173 14 1 -0.000713736 -0.000392813 -0.000447877 15 16 -0.011922602 0.000010798 -0.012768320 16 1 -0.000715293 0.000393133 -0.000447217 17 1 0.000536317 0.000453242 0.000725630 18 8 0.000745757 -0.000001775 -0.002869172 19 8 -0.001571683 -0.000000673 0.001177281 ------------------------------------------------------------------- Cartesian Forces: Max 0.012768320 RMS 0.003291847 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 = 0.000005564 at pt 69 Maximum DWI gradient std dev = 0.025456410 at pt 21 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # 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 -0.708222 0.720578 -0.658596 2 6 0 -0.708107 -0.720313 -0.658781 3 6 0 -1.840835 -1.411449 -0.084043 4 6 0 -2.898181 -0.719505 0.425670 5 6 0 -2.898298 0.719117 0.425868 6 6 0 -1.841078 1.411373 -0.083678 7 6 0 0.480414 1.387193 -0.973888 8 6 0 0.480668 -1.386645 -0.974233 9 1 0 -1.824480 -2.500720 -0.082346 10 1 0 -3.761262 -1.233471 0.847252 11 1 0 -3.761455 1.232825 0.847609 12 1 0 -1.824908 2.500646 -0.081701 13 1 0 0.594755 2.436869 -0.726337 14 1 0 1.102842 -1.107077 -1.820883 15 16 0 1.743359 -0.000049 0.324567 16 1 0 1.102758 1.107899 -1.820486 17 1 0 0.595157 -2.436383 -0.726986 18 8 0 1.381651 -0.000249 1.708660 19 8 0 3.076160 0.000047 -0.195998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440892 0.000000 3 C 2.481625 1.446051 0.000000 4 C 2.836441 2.443861 1.362562 0.000000 5 C 2.443870 2.836434 2.432601 1.438622 0.000000 6 C 1.446061 2.481623 2.822822 2.432601 1.362560 7 C 1.398799 2.439971 3.743316 4.220408 3.717705 8 C 2.439975 1.398819 2.486449 3.717718 4.220418 9 H 3.457580 2.179086 1.089395 2.140944 3.432013 10 H 3.925168 3.442851 2.141735 1.089404 2.175976 11 H 3.442860 3.925162 3.398373 2.175975 1.089404 12 H 2.179091 3.457578 3.912128 3.432014 2.140944 13 H 2.155920 3.416111 4.599368 4.846692 4.059515 14 H 2.823329 2.186231 3.431397 4.604932 4.938825 15 S 2.737912 2.737780 3.873688 4.698056 4.698131 16 H 2.186242 2.823323 4.245832 4.938840 4.604966 17 H 3.416120 2.155932 2.719912 4.059519 4.846697 18 O 3.238991 3.238882 3.948378 4.525523 4.525594 19 O 3.880039 3.879918 5.116805 6.049543 6.049622 6 7 8 9 10 6 C 0.000000 7 C 2.486439 0.000000 8 C 3.743327 2.773838 0.000000 9 H 3.912129 4.606870 2.711151 0.000000 10 H 3.398373 5.308130 4.619009 2.494232 0.000000 11 H 2.141734 4.618997 5.308139 4.307673 2.466296 12 H 1.089395 2.711141 4.606879 5.001367 4.307674 13 H 2.719914 1.084517 3.833240 5.535992 5.909523 14 H 4.245838 2.706696 1.087232 3.678854 5.549273 15 S 3.873882 2.281547 2.281210 4.375890 5.665278 16 H 3.431438 1.087219 2.706638 4.961047 6.021423 17 H 4.599382 3.833257 1.084522 2.504864 4.785771 18 O 3.948561 3.151712 3.151473 4.442898 5.358397 19 O 5.116999 3.044205 3.043869 5.503002 7.025687 11 12 13 14 15 11 H 0.000000 12 H 2.494234 0.000000 13 H 4.785770 2.504873 0.000000 14 H 6.021410 4.961063 3.743761 0.000000 15 S 5.665380 4.376192 2.891757 2.497745 0.000000 16 H 5.549316 3.678906 1.794824 2.214977 2.497833 17 H 5.909526 5.536006 4.873252 1.794829 2.891341 18 O 5.358491 4.443184 3.533830 3.709512 1.430576 19 O 7.025798 5.503319 3.518058 2.785670 1.430855 16 17 18 19 16 H 0.000000 17 H 3.743707 0.000000 18 O 3.709534 3.533510 0.000000 19 O 2.785787 3.517601 2.549330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511646 0.7062728 0.6588266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5388468682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= 0.000010 0.000000 0.000015 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.608879235131E-03 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003431661 -0.003030448 0.002541474 2 6 -0.003433452 0.003027785 0.002540711 3 6 0.001729826 0.000671534 -0.001963124 4 6 -0.000842621 0.001955110 -0.000063567 5 6 -0.000842405 -0.001955308 -0.000065779 6 6 0.001731772 -0.000671494 -0.001962222 7 6 0.013399359 -0.008531441 0.011341466 8 6 0.013395514 0.008525618 0.011344222 9 1 0.000077868 0.000073193 -0.000057189 10 1 0.000066602 -0.000036090 0.000006971 11 1 0.000066431 0.000036154 0.000006445 12 1 0.000078044 -0.000073227 -0.000057216 13 1 0.000860403 -0.000736172 0.001165688 14 1 -0.001153899 -0.000664891 -0.000858589 15 16 -0.019860514 0.000011789 -0.021297090 16 1 -0.001154411 0.000664595 -0.000859238 17 1 0.000859181 0.000735181 0.001165019 18 8 0.001175494 -0.000001380 -0.004806484 19 8 -0.002721532 -0.000000506 0.001878500 ------------------------------------------------------------------- Cartesian Forces: Max 0.021297090 RMS 0.005515597 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 = 0.010987856 at pt 15 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # 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 -0.711754 0.717471 -0.655901 2 6 0 -0.711641 -0.717208 -0.656086 3 6 0 -1.839088 -1.410752 -0.086097 4 6 0 -2.899048 -0.717465 0.425590 5 6 0 -2.899164 0.717076 0.425787 6 6 0 -1.839329 1.410676 -0.085731 7 6 0 0.494175 1.378387 -0.962031 8 6 0 0.494427 -1.377845 -0.962373 9 1 0 -1.823576 -2.499845 -0.082990 10 1 0 -3.760423 -1.233968 0.847406 11 1 0 -3.760618 1.233322 0.847758 12 1 0 -1.824001 2.499772 -0.082345 13 1 0 0.605095 2.428118 -0.712228 14 1 0 1.090032 -1.114804 -1.833605 15 16 0 1.735702 -0.000045 0.316346 16 1 0 1.089944 1.115623 -1.833217 17 1 0 0.605483 -2.427643 -0.712885 18 8 0 1.382520 -0.000249 1.704934 19 8 0 3.074022 0.000047 -0.194589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434679 0.000000 3 C 2.474851 1.441189 0.000000 4 C 2.830710 2.440240 1.366011 0.000000 5 C 2.440248 2.830703 2.431756 1.434541 0.000000 6 C 1.441199 2.474849 2.821428 2.431756 1.366009 7 C 1.408826 2.437030 3.740411 4.222801 3.725335 8 C 2.437036 1.408847 2.492836 3.725347 4.222812 9 H 3.451883 2.177759 1.089209 2.142936 3.429917 10 H 3.919493 3.438401 2.143410 1.089344 2.173960 11 H 3.438410 3.919487 3.399337 2.173959 1.089345 12 H 2.177764 3.451881 3.910554 3.429917 2.142936 13 H 2.159532 3.410282 4.593799 4.844413 4.062336 14 H 2.826774 2.188758 3.423612 4.601587 4.937036 15 S 2.729493 2.729365 3.864088 4.691218 4.691292 16 H 2.188770 2.826768 4.244317 4.937052 4.601622 17 H 3.410293 2.159543 2.720819 4.062336 4.844418 18 O 3.236456 3.236349 3.946653 4.525809 4.525881 19 O 3.880671 3.880551 5.112805 6.047892 6.047970 6 7 8 9 10 6 C 0.000000 7 C 2.492827 0.000000 8 C 3.740424 2.756232 0.000000 9 H 3.910555 4.602757 2.721274 0.000000 10 H 3.399336 5.310373 4.625986 2.493885 0.000000 11 H 2.143410 4.625975 5.310383 4.307548 2.467290 12 H 1.089208 2.721266 4.602767 4.999617 4.307549 13 H 2.720826 1.084730 3.815780 5.529847 5.907713 14 H 4.244323 2.707525 1.087650 3.670437 5.543369 15 S 3.864279 2.252934 2.252603 4.367714 5.657913 16 H 3.423654 1.087636 2.707470 4.962208 6.019334 17 H 4.593814 3.815800 1.084737 2.510439 4.787536 18 O 3.946835 3.130894 3.130655 4.441137 5.357917 19 O 5.112998 3.023971 3.023638 5.499852 7.022690 11 12 13 14 15 11 H 0.000000 12 H 2.493887 0.000000 13 H 4.787540 2.510457 0.000000 14 H 6.019320 4.962223 3.747659 0.000000 15 S 5.658014 4.368011 2.869183 2.506365 0.000000 16 H 5.543413 3.670490 1.792858 2.230427 2.506459 17 H 5.907716 5.529863 4.855761 1.792860 2.868788 18 O 5.358015 4.441424 3.513407 3.721429 1.432799 19 O 7.022802 5.500168 3.501297 2.804546 1.432534 16 17 18 19 16 H 0.000000 17 H 3.747610 0.000000 18 O 3.721462 3.513100 0.000000 19 O 2.804670 3.500856 2.543494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662849 0.7078781 0.6601627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8006214976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246604903833E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004652118 -0.003725364 0.003775087 2 6 -0.004653690 0.003722050 0.003774958 3 6 0.002410035 0.000908697 -0.002885124 4 6 -0.001249763 0.002831285 -0.000104946 5 6 -0.001249302 -0.002831533 -0.000107234 6 6 0.002412149 -0.000908398 -0.002884311 7 6 0.018860787 -0.012199315 0.016051940 8 6 0.018856425 0.012192038 0.016056058 9 1 0.000104579 0.000098891 -0.000068315 10 1 0.000101093 -0.000058295 0.000024763 11 1 0.000100950 0.000058364 0.000024291 12 1 0.000104796 -0.000098923 -0.000068317 13 1 0.001176340 -0.001012752 0.001579049 14 1 -0.001601252 -0.000977157 -0.001203261 15 16 -0.027748035 0.000013322 -0.029882665 16 1 -0.001601836 0.000976843 -0.001204163 17 1 0.001174903 0.001011541 0.001578278 18 8 0.001497456 -0.000000971 -0.006939210 19 8 -0.004043515 -0.000000323 0.002483122 ------------------------------------------------------------------- Cartesian Forces: Max 0.029882665 RMS 0.007755597 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 = 0.007489266 at pt 12 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97700 # 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 -0.715132 0.714835 -0.653045 2 6 0 -0.715019 -0.714575 -0.653229 3 6 0 -1.837330 -1.410108 -0.088246 4 6 0 -2.899977 -0.715368 0.425498 5 6 0 -2.900093 0.714979 0.425693 6 6 0 -1.837570 1.410033 -0.087880 7 6 0 0.507972 1.369443 -0.950136 8 6 0 0.508220 -1.368906 -0.950475 9 1 0 -1.822732 -2.499033 -0.083536 10 1 0 -3.759523 -1.234508 0.847667 11 1 0 -3.759719 1.233864 0.848015 12 1 0 -1.823156 2.498958 -0.082891 13 1 0 0.615289 2.419433 -0.698549 14 1 0 1.076995 -1.123118 -1.845146 15 16 0 1.728086 -0.000041 0.308123 16 1 0 1.076902 1.123935 -1.844766 17 1 0 0.615665 -2.418968 -0.699212 18 8 0 1.383295 -0.000250 1.701048 19 8 0 3.071735 0.000047 -0.193270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429410 0.000000 3 C 2.468544 1.436159 0.000000 4 C 2.825294 2.436739 1.369605 0.000000 5 C 2.436746 2.825287 2.430966 1.430347 0.000000 6 C 1.436168 2.468542 2.820141 2.430966 1.369603 7 C 1.418717 2.434541 3.737539 4.225272 3.733114 8 C 2.434549 1.418739 2.499349 3.733126 4.225283 9 H 3.446747 2.176205 1.089033 2.145002 3.427812 10 H 3.914127 3.433951 2.145133 1.089290 2.171908 11 H 3.433960 3.914121 3.400405 2.171907 1.089290 12 H 2.176210 3.446745 3.909096 3.427812 2.145002 13 H 2.162809 3.404964 4.588376 4.842268 4.065341 14 H 2.830352 2.190637 3.415018 4.597651 4.934830 15 S 2.721067 2.720941 3.854554 4.684489 4.684562 16 H 2.190650 2.830347 4.242580 4.934846 4.597687 17 H 3.404978 2.162820 2.721813 4.065338 4.842272 18 O 3.233650 3.233543 3.944832 4.526018 4.526090 19 O 3.881066 3.880948 5.108668 6.046159 6.046237 6 7 8 9 10 6 C 0.000000 7 C 2.499340 0.000000 8 C 3.737553 2.738348 0.000000 9 H 3.909096 4.598726 2.731686 0.000000 10 H 3.400405 5.312642 4.633035 2.493455 0.000000 11 H 2.145132 4.633024 5.312653 4.307461 2.468372 12 H 1.089032 2.731680 4.598738 4.997991 4.307462 13 H 2.721823 1.085031 3.798215 5.523902 5.906018 14 H 4.242585 2.708817 1.088280 3.661260 5.536746 15 S 3.854741 2.224270 2.223945 4.359663 5.650563 16 H 3.415062 1.088264 2.708765 4.963437 6.016848 17 H 4.588392 3.798238 1.085038 2.516197 4.789369 18 O 3.945013 3.109826 3.109589 4.439286 5.357259 19 O 5.108859 3.003493 3.003164 5.496658 7.019527 11 12 13 14 15 11 H 0.000000 12 H 2.493457 0.000000 13 H 4.789377 2.516222 0.000000 14 H 6.016833 4.963452 3.752003 0.000000 15 S 5.650664 4.359955 2.847027 2.514317 0.000000 16 H 5.536792 3.661315 1.790312 2.247053 2.514417 17 H 5.906021 5.523921 4.838401 1.790312 2.846649 18 O 5.357358 4.439572 3.493245 3.732311 1.434964 19 O 7.019640 5.496972 3.484661 2.822974 1.434151 16 17 18 19 16 H 0.000000 17 H 3.751959 0.000000 18 O 3.732354 3.492950 0.000000 19 O 2.823105 3.484234 2.537572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815612 0.7094969 0.6614857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0665928001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651558180800E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005335269 -0.003812077 0.004956298 2 6 -0.005336494 0.003808239 0.004956567 3 6 0.002925577 0.001034402 -0.003701948 4 6 -0.001613408 0.003529954 -0.000191201 5 6 -0.001612744 -0.003530251 -0.000193538 6 6 0.002927845 -0.001033908 -0.003701263 7 6 0.023435204 -0.015513386 0.020251733 8 6 0.023429620 0.015504192 0.020256588 9 1 0.000119309 0.000112734 -0.000073943 10 1 0.000132708 -0.000081106 0.000043244 11 1 0.000132579 0.000081181 0.000042820 12 1 0.000119556 -0.000112777 -0.000073932 13 1 0.001471723 -0.001260516 0.001947444 14 1 -0.001951165 -0.001255896 -0.001364675 15 16 -0.034588805 0.000015071 -0.037525813 16 1 -0.001951952 0.001255630 -0.001365775 17 1 0.001470065 0.001259065 0.001946586 18 8 0.001645881 -0.000000489 -0.009115989 19 8 -0.005420230 -0.000000064 0.002906797 ------------------------------------------------------------------- Cartesian Forces: Max 0.037525813 RMS 0.009705811 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 = 0.005918989 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22127 # 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 -0.718148 0.712758 -0.650052 2 6 0 -0.718036 -0.712501 -0.650236 3 6 0 -1.835633 -1.409537 -0.090440 4 6 0 -2.900933 -0.713304 0.425361 5 6 0 -2.901048 0.712916 0.425554 6 6 0 -1.835872 1.409463 -0.090074 7 6 0 0.521665 1.360309 -0.938112 8 6 0 0.521910 -1.359777 -0.938448 9 1 0 -1.821973 -2.498307 -0.084022 10 1 0 -3.758585 -1.235098 0.847992 11 1 0 -3.758782 1.234454 0.848338 12 1 0 -1.822394 2.498232 -0.083377 13 1 0 0.625638 2.410665 -0.684890 14 1 0 1.064182 -1.131715 -1.855043 15 16 0 1.720466 -0.000038 0.299823 16 1 0 1.064084 1.132531 -1.854672 17 1 0 0.626003 -2.410211 -0.685559 18 8 0 1.383965 -0.000250 1.696915 19 8 0 3.069264 0.000047 -0.192036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425259 0.000000 3 C 2.462941 1.431172 0.000000 4 C 2.820411 2.433505 1.373192 0.000000 5 C 2.433512 2.820404 2.430261 1.426220 0.000000 6 C 1.431181 2.462938 2.819000 2.430261 1.373190 7 C 1.428088 2.432338 3.734628 4.227659 3.740811 8 C 2.432349 1.428111 2.505913 3.740823 4.227671 9 H 3.442347 2.174483 1.088874 2.147058 3.425787 10 H 3.909289 3.429684 2.146819 1.089244 2.169926 11 H 3.429693 3.909282 3.401543 2.169925 1.089245 12 H 2.174488 3.442345 3.907798 3.425788 2.147058 13 H 2.165609 3.400122 4.583140 4.840304 4.068533 14 H 2.833864 2.191712 3.405868 4.593195 4.932225 15 S 2.712412 2.712288 3.845105 4.677802 4.677874 16 H 2.191727 2.833859 4.240634 4.932242 4.593232 17 H 3.400138 2.165619 2.723080 4.068527 4.840308 18 O 3.230404 3.230298 3.942910 4.526107 4.526180 19 O 3.881008 3.880890 5.104435 6.044278 6.044355 6 7 8 9 10 6 C 0.000000 7 C 2.505906 0.000000 8 C 3.734644 2.720086 0.000000 9 H 3.907799 4.594673 2.742276 0.000000 10 H 3.401543 5.314776 4.639995 2.492953 0.000000 11 H 2.146818 4.639986 5.314787 4.307438 2.469552 12 H 1.088873 2.742272 4.594687 4.996539 4.307439 13 H 2.723094 1.085440 3.780382 5.518138 5.904467 14 H 4.240638 2.710216 1.089136 3.651572 5.529572 15 S 3.845289 2.195484 2.195163 4.351730 5.643214 16 H 3.405912 1.089120 2.710169 4.964625 6.014000 17 H 4.583157 3.780408 1.085449 2.522338 4.791376 18 O 3.943091 3.088373 3.088138 4.437348 5.356430 19 O 5.104625 2.982818 2.982493 5.493417 7.016178 11 12 13 14 15 11 H 0.000000 12 H 2.492955 0.000000 13 H 4.791388 2.522370 0.000000 14 H 6.013984 4.964639 3.756334 0.000000 15 S 5.643314 4.352017 2.824854 2.520883 0.000000 16 H 5.529619 3.651627 1.787247 2.264246 2.520991 17 H 5.904469 5.518159 4.820876 1.787245 2.824493 18 O 5.356531 4.437634 3.472833 3.741508 1.437045 19 O 7.016291 5.493729 3.467751 2.840217 1.435681 16 17 18 19 16 H 0.000000 17 H 3.756295 0.000000 18 O 3.741562 3.472550 0.000000 19 O 2.840356 3.467338 2.531475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971127 0.7111598 0.6628074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3416763800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113537359296E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005334193 -0.003366115 0.005969286 2 6 -0.005335072 0.003361911 0.005969715 3 6 0.003194823 0.001030431 -0.004304991 4 6 -0.001875100 0.003932284 -0.000337081 5 6 -0.001874289 -0.003932602 -0.000339417 6 6 0.003197207 -0.001029832 -0.004304462 7 6 0.026666945 -0.018201938 0.023643881 8 6 0.026659686 0.018190522 0.023648782 9 1 0.000120173 0.000113010 -0.000077340 10 1 0.000156689 -0.000101671 0.000057241 11 1 0.000156574 0.000101755 0.000056864 12 1 0.000120445 -0.000113067 -0.000077318 13 1 0.001734374 -0.001466370 0.002263028 14 1 -0.002146810 -0.001457332 -0.001319150 15 16 -0.039892062 0.000016861 -0.043710692 16 1 -0.002147816 0.001457116 -0.001320354 17 1 0.001732523 0.001464690 0.002262106 18 8 0.001608399 0.000000068 -0.011205388 19 8 -0.006742496 0.000000280 0.003125291 ------------------------------------------------------------------- Cartesian Forces: Max 0.043710692 RMS 0.011218721 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 = 0.004699022 at pt 24 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46555 # 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 -0.720687 0.711225 -0.646929 2 6 0 -0.720576 -0.710969 -0.647113 3 6 0 -1.834041 -1.409057 -0.092640 4 6 0 -2.901888 -0.711337 0.425153 5 6 0 -2.902003 0.710948 0.425345 6 6 0 -1.834278 1.408983 -0.092274 7 6 0 0.535157 1.350991 -0.925915 8 6 0 0.535398 -1.350465 -0.926249 9 1 0 -1.821318 -2.497687 -0.084478 10 1 0 -3.757633 -1.235731 0.848344 11 1 0 -3.757830 1.235088 0.848687 12 1 0 -1.821739 2.497612 -0.083833 13 1 0 0.636305 2.401748 -0.670996 14 1 0 1.051965 -1.140371 -1.863019 15 16 0 1.712824 -0.000035 0.291407 16 1 0 1.051861 1.141185 -1.862654 17 1 0 0.636659 -2.401303 -0.671671 18 8 0 1.384520 -0.000250 1.692481 19 8 0 3.066589 0.000047 -0.190887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422194 0.000000 3 C 2.458127 1.426384 0.000000 4 C 2.816146 2.430613 1.376671 0.000000 5 C 2.430620 2.816139 2.429666 1.422285 0.000000 6 C 1.426392 2.458124 2.818040 2.429666 1.376669 7 C 1.436760 2.430283 3.731663 4.229877 3.748284 8 C 2.430295 1.436782 2.512484 3.748294 4.229889 9 H 3.438728 2.172683 1.088735 2.149047 3.423907 10 H 3.905063 3.425709 2.148418 1.089210 2.168084 11 H 3.425717 3.905057 3.402729 2.168083 1.089211 12 H 2.172688 3.438726 3.906699 3.423908 2.149047 13 H 2.167920 3.395689 4.578137 4.838559 4.071903 14 H 2.837178 2.191966 3.396389 4.588328 4.929286 15 S 2.703394 2.703272 3.835764 4.671125 4.671195 16 H 2.191981 2.837173 4.238528 4.929304 4.588365 17 H 3.395708 2.167930 2.724736 4.071895 4.838562 18 O 3.226598 3.226492 3.940880 4.526043 4.526115 19 O 3.880362 3.880245 5.100137 6.042209 6.042285 6 7 8 9 10 6 C 0.000000 7 C 2.512478 0.000000 8 C 3.731680 2.701456 0.000000 9 H 3.906699 4.590568 2.752964 0.000000 10 H 3.402729 5.316688 4.646769 2.492389 0.000000 11 H 2.148418 4.646761 5.316699 4.307491 2.470819 12 H 1.088734 2.752962 4.590584 4.995299 4.307493 13 H 2.724754 1.085958 3.762239 5.512566 5.903079 14 H 4.238531 2.711482 1.090192 3.641603 5.522029 15 S 3.835945 2.166573 2.166259 4.343929 5.635869 16 H 3.396434 1.090175 2.711441 4.965729 6.010863 17 H 4.578156 3.762267 1.085967 2.528980 4.793621 18 O 3.941059 3.066474 3.066241 4.435333 5.355438 19 O 5.100326 2.962003 2.961683 5.490140 7.012642 11 12 13 14 15 11 H 0.000000 12 H 2.492391 0.000000 13 H 4.793637 2.529018 0.000000 14 H 6.010847 4.965742 3.760359 0.000000 15 S 5.635969 4.344212 2.802440 2.525599 0.000000 16 H 5.522076 3.641658 1.783747 2.281556 2.525715 17 H 5.903081 5.512590 4.803051 1.783743 2.802096 18 O 5.355540 4.435617 3.451875 3.748606 1.439024 19 O 7.012755 5.490450 3.450355 2.855746 1.437111 16 17 18 19 16 H 0.000000 17 H 3.760327 0.000000 18 O 3.748669 3.451604 0.000000 19 O 2.855894 3.449956 2.525159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130078 0.7128846 0.6641335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6286797378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= 0.000000 0.000000 0.000117 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167619363137E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004757096 -0.002627820 0.006792419 2 6 -0.004757744 0.002623345 0.006792858 3 6 0.003235541 0.000913590 -0.004674289 4 6 -0.002021972 0.004040294 -0.000539719 5 6 -0.002021109 -0.004040561 -0.000541979 6 6 0.003238004 -0.000913013 -0.004673895 7 6 0.028559177 -0.020161725 0.026173994 8 6 0.028550004 0.020147930 0.026178318 9 1 0.000109243 0.000101923 -0.000081474 10 1 0.000171510 -0.000117978 0.000063794 11 1 0.000171432 0.000118058 0.000063448 12 1 0.000109535 -0.000101971 -0.000081444 13 1 0.001954430 -0.001623486 0.002524536 14 1 -0.002183848 -0.001573637 -0.001109444 15 16 -0.043594353 0.000018718 -0.048330992 16 1 -0.002185014 0.001573420 -0.001110659 17 1 0.001952416 0.001621608 0.002523542 18 8 0.001403012 0.000000645 -0.013116635 19 8 -0.007933171 0.000000662 0.003147622 ------------------------------------------------------------------- Cartesian Forces: Max 0.048330992 RMS 0.012282183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004986 at pt 29 Maximum DWI gradient std dev = 0.003791899 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70981 # 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 -0.722697 0.710166 -0.643671 2 6 0 -0.722586 -0.709913 -0.643855 3 6 0 -1.832574 -1.408680 -0.094820 4 6 0 -2.902825 -0.709504 0.424855 5 6 0 -2.902940 0.709115 0.425046 6 6 0 -1.832811 1.408606 -0.094453 7 6 0 0.548386 1.341530 -0.913527 8 6 0 0.548622 -1.341011 -0.913860 9 1 0 -1.820784 -2.497187 -0.084936 10 1 0 -3.756685 -1.236399 0.848686 11 1 0 -3.756883 1.235755 0.849028 12 1 0 -1.821203 2.497112 -0.084290 13 1 0 0.647360 2.392669 -0.656710 14 1 0 1.040634 -1.148937 -1.868951 15 16 0 1.705161 -0.000031 0.282863 16 1 0 1.040524 1.149750 -1.868593 17 1 0 0.647702 -2.392236 -0.657391 18 8 0 1.384945 -0.000249 1.687712 19 8 0 3.063705 0.000047 -0.189834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420079 0.000000 3 C 2.454094 1.421896 0.000000 4 C 2.812502 2.428082 1.379981 0.000000 5 C 2.428089 2.812495 2.429197 1.418619 0.000000 6 C 1.421904 2.454091 2.817287 2.429198 1.379980 7 C 1.444678 2.428273 3.728660 4.231886 3.755446 8 C 2.428289 1.444700 2.519028 3.755456 4.231899 9 H 3.435854 2.170894 1.088615 2.150932 3.422209 10 H 3.901452 3.422078 2.149904 1.089187 2.166420 11 H 3.422086 3.901445 3.403947 2.166419 1.089187 12 H 2.170898 3.435852 3.905823 3.422210 2.150933 13 H 2.169803 3.391597 4.573407 4.837052 4.075436 14 H 2.840231 2.191472 3.386788 4.583177 4.926109 15 S 2.693946 2.693825 3.826553 4.664445 4.664515 16 H 2.191488 2.840226 4.236334 4.926127 4.583214 17 H 3.391619 2.169812 2.726836 4.075424 4.837055 18 O 3.222141 3.222036 3.938722 4.525795 4.525868 19 O 3.879057 3.878940 5.095791 6.039933 6.040009 6 7 8 9 10 6 C 0.000000 7 C 2.519023 0.000000 8 C 3.728679 2.682541 0.000000 9 H 3.905824 4.586423 2.763683 0.000000 10 H 3.403947 5.318340 4.653298 2.491776 0.000000 11 H 2.149904 4.653292 5.318352 4.307624 2.472154 12 H 1.088615 2.763685 4.586442 4.994299 4.307625 13 H 2.726859 1.086575 3.743828 5.507210 5.901861 14 H 4.236337 2.712483 1.091406 3.631557 5.514297 15 S 3.826731 2.137584 2.137277 4.336283 5.628545 16 H 3.386832 1.091389 2.712448 4.966756 6.007539 17 H 4.573428 3.743858 1.086584 2.536167 4.796129 18 O 3.938901 3.044117 3.043888 4.433247 5.354287 19 O 5.095979 2.941112 2.940798 5.486840 7.008926 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 H 4.796149 2.536213 0.000000 14 H 6.007523 4.966769 3.763929 0.000000 15 S 5.628644 4.336562 2.779705 2.528217 0.000000 16 H 5.514342 3.631612 1.779912 2.298686 2.528340 17 H 5.901862 5.507237 4.784905 1.779906 2.779377 18 O 5.354390 4.433530 3.430220 3.753382 1.440881 19 O 7.009039 5.487148 3.432396 2.869218 1.438431 16 17 18 19 16 H 0.000000 17 H 3.763905 0.000000 18 O 3.753455 3.429961 0.000000 19 O 2.869374 3.432011 2.518613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292782 0.7146805 0.6654659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9289406662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= 0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225375469614E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003804324 -0.001822662 0.007450998 2 6 -0.003804920 0.001818015 0.007451309 3 6 0.003110463 0.000716392 -0.004837862 4 6 -0.002065654 0.003914917 -0.000788105 5 6 -0.002064727 -0.003915119 -0.000790265 6 6 0.003112993 -0.000715866 -0.004837608 7 6 0.029315583 -0.021381183 0.027899338 8 6 0.029304451 0.021364975 0.027902541 9 1 0.000090271 0.000083012 -0.000088376 10 1 0.000177338 -0.000129009 0.000061791 11 1 0.000177271 0.000129101 0.000061484 12 1 0.000090580 -0.000083081 -0.000088340 13 1 0.002124664 -0.001729549 0.002733350 14 1 -0.002087327 -0.001617411 -0.000798269 15 16 -0.045823139 0.000020438 -0.051465661 16 1 -0.002088588 0.001617181 -0.000799365 17 1 0.002122536 0.001727485 0.002732333 18 8 0.001056096 0.000001256 -0.014790655 19 8 -0.008943568 0.000001107 0.002991361 ------------------------------------------------------------------- Cartesian Forces: Max 0.051465661 RMS 0.012940850 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 = 0.003170754 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95408 # 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 -0.724165 0.709497 -0.640261 2 6 0 -0.724054 -0.709246 -0.640444 3 6 0 -1.831237 -1.408414 -0.096962 4 6 0 -2.903731 -0.707826 0.424449 5 6 0 -2.903845 0.707437 0.424639 6 6 0 -1.831473 1.408340 -0.096595 7 6 0 0.561309 1.331990 -0.900947 8 6 0 0.561540 -1.331479 -0.901278 9 1 0 -1.820377 -2.496813 -0.085426 10 1 0 -3.755758 -1.237088 0.848983 11 1 0 -3.755956 1.236445 0.849324 12 1 0 -1.820794 2.496738 -0.084780 13 1 0 0.658808 2.383455 -0.641928 14 1 0 1.030400 -1.157331 -1.872833 15 16 0 1.697488 -0.000028 0.274190 16 1 0 1.030284 1.158143 -1.872481 17 1 0 0.659139 -2.383032 -0.642614 18 8 0 1.385222 -0.000249 1.682588 19 8 0 3.060614 0.000048 -0.188894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418743 0.000000 3 C 2.450782 1.417767 0.000000 4 C 2.809434 2.425900 1.383089 0.000000 5 C 2.425907 2.809428 2.428865 1.415264 0.000000 6 C 1.417774 2.450779 2.816755 2.428865 1.383088 7 C 1.451860 2.426244 3.725652 4.233677 3.762252 8 C 2.426263 1.451882 2.525515 3.762260 4.233690 9 H 3.433649 2.169186 1.088514 2.152697 3.420715 10 H 3.898410 3.418807 2.151266 1.089173 2.164948 11 H 3.418815 3.898404 3.405184 2.164948 1.089174 12 H 2.169190 3.433647 3.905185 3.420716 2.152697 13 H 2.171348 3.387788 4.568981 4.835790 4.079106 14 H 2.843023 2.190359 3.377237 4.577876 4.922807 15 S 2.684036 2.683918 3.817487 4.657765 4.657834 16 H 2.190375 2.843019 4.234146 4.922825 4.577911 17 H 3.387812 2.171357 2.729394 4.079091 4.835792 18 O 3.216967 3.216862 3.936412 4.525339 4.525412 19 O 3.877061 3.876945 5.091407 6.037440 6.037516 6 7 8 9 10 6 C 0.000000 7 C 2.525512 0.000000 8 C 3.725672 2.663469 0.000000 9 H 3.905185 4.582274 2.774373 0.000000 10 H 3.405185 5.319726 4.659548 2.491131 0.000000 11 H 2.151267 4.659544 5.319738 4.307835 2.473533 12 H 1.088514 2.774379 4.582295 4.993551 4.307837 13 H 2.729420 1.087279 3.725246 5.502097 5.900809 14 H 4.234148 2.713177 1.092738 3.621597 5.506538 15 S 3.817663 2.108583 2.108286 4.328815 5.621264 16 H 3.377280 1.092721 2.713148 4.967750 6.004140 17 H 4.569003 3.725278 1.087288 2.543896 4.798893 18 O 3.936590 3.021315 3.021091 4.431091 5.352975 19 O 5.091593 2.920208 2.919902 5.483529 7.005043 11 12 13 14 15 11 H 0.000000 12 H 2.491133 0.000000 13 H 4.798918 2.543948 0.000000 14 H 6.004125 4.967762 3.767011 0.000000 15 S 5.621361 4.329089 2.756650 2.528649 0.000000 16 H 5.506582 3.621651 1.775850 2.315474 2.528779 17 H 5.900810 5.502127 4.766486 1.775842 2.756339 18 O 5.353079 4.431373 3.407799 3.755763 1.442600 19 O 7.005155 5.483834 3.413874 2.880442 1.439638 16 17 18 19 16 H 0.000000 17 H 3.766994 0.000000 18 O 3.755845 3.407553 0.000000 19 O 2.880606 3.413504 2.511848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459312 0.7165523 0.6668043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2428714490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= 0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285077391961E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-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= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002662781 -0.001093366 0.007979496 2 6 -0.002663516 0.001088556 0.007979599 3 6 0.002885664 0.000473248 -0.004837300 4 6 -0.002025087 0.003628434 -0.001069862 5 6 -0.002024136 -0.003628518 -0.001071898 6 6 0.002888264 -0.000472848 -0.004837163 7 6 0.029167455 -0.021888479 0.028904238 8 6 0.029154419 0.021869939 0.028905886 9 1 0.000067073 0.000059751 -0.000099190 10 1 0.000175295 -0.000134432 0.000051032 11 1 0.000175257 0.000134531 0.000050751 12 1 0.000067397 -0.000059821 -0.000099150 13 1 0.002240701 -0.001784888 0.002892021 14 1 -0.001892412 -0.001608464 -0.000442212 15 16 -0.046747517 0.000022074 -0.053240326 16 1 -0.001893667 0.001608168 -0.000443108 17 1 0.002238497 0.001782672 0.002890984 18 8 0.000593383 0.000001861 -0.016187503 19 8 -0.009744287 0.000001581 0.002673706 ------------------------------------------------------------------- Cartesian Forces: Max 0.053240326 RMS 0.013248047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002670452 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19835 # 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 -0.725100 0.709131 -0.636672 2 6 0 -0.724989 -0.708882 -0.636856 3 6 0 -1.830024 -1.408261 -0.099056 4 6 0 -2.904597 -0.706313 0.423918 5 6 0 -2.904710 0.705924 0.424107 6 6 0 -1.830258 1.408187 -0.098689 7 6 0 0.573899 1.322448 -0.888176 8 6 0 0.574125 -1.321945 -0.888507 9 1 0 -1.820095 -2.496567 -0.085980 10 1 0 -3.754867 -1.237785 0.849200 11 1 0 -3.755066 1.237143 0.849539 12 1 0 -1.820510 2.496491 -0.085334 13 1 0 0.670623 2.374148 -0.626568 14 1 0 1.021401 -1.165537 -1.874737 15 16 0 1.689822 -0.000024 0.265399 16 1 0 1.021279 1.166347 -1.874389 17 1 0 0.670942 -2.373738 -0.627259 18 8 0 1.385329 -0.000248 1.677096 19 8 0 3.057321 0.000048 -0.188089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418013 0.000000 3 C 2.448110 1.414023 0.000000 4 C 2.806874 2.424033 1.385979 0.000000 5 C 2.424039 2.806867 2.428669 1.412238 0.000000 6 C 1.414030 2.448107 2.816449 2.428669 1.385979 7 C 1.458359 2.424165 3.722678 4.235256 3.768675 8 C 2.424186 1.458380 2.531919 3.768682 4.235269 9 H 3.432023 2.167612 1.088430 2.154332 3.419434 10 H 3.895869 3.415884 2.152504 1.089169 2.163672 11 H 3.415891 3.895863 3.406433 2.163672 1.089169 12 H 2.167615 3.432020 3.904788 3.419435 2.154333 13 H 2.172654 3.384216 4.564880 4.834766 4.082879 14 H 2.845602 2.188781 3.367875 4.572544 4.919492 15 S 2.673664 2.673548 3.808579 4.651092 4.651159 16 H 2.188796 2.845597 4.232061 4.919509 4.572577 17 H 3.384243 2.172662 2.732394 4.082861 4.834768 18 O 3.211020 3.210915 3.933918 4.524648 4.524720 19 O 3.874369 3.874254 5.086984 6.034729 6.034804 6 7 8 9 10 6 C 0.000000 7 C 2.531919 0.000000 8 C 3.722700 2.644393 0.000000 9 H 3.904789 4.578166 2.784973 0.000000 10 H 3.406433 5.320854 4.665499 2.490469 0.000000 11 H 2.152505 4.665498 5.320867 4.308120 2.474929 12 H 1.088430 2.784983 4.578190 4.993059 4.308122 13 H 2.732424 1.088057 3.706620 5.497252 5.899909 14 H 4.232063 2.713600 1.094152 3.611841 5.498890 15 S 3.808751 2.079652 2.079364 4.321541 5.614047 16 H 3.367916 1.094136 2.713579 4.968778 6.000780 17 H 4.564904 3.706654 1.088068 2.552124 4.801886 18 O 3.934095 2.998093 2.997875 4.428858 5.351497 19 O 5.087168 2.899352 2.899054 5.480210 7.001008 11 12 13 14 15 11 H 0.000000 12 H 2.490472 0.000000 13 H 4.801915 2.552185 0.000000 14 H 6.000765 4.968790 3.769661 0.000000 15 S 5.614143 4.321809 2.733325 2.526933 0.000000 16 H 5.498933 3.611893 1.771667 2.331883 2.527067 17 H 5.899910 5.497286 4.747886 1.771658 2.733033 18 O 5.351602 4.429139 3.384587 3.755777 1.444162 19 O 7.001120 5.480513 3.394841 2.889349 1.440731 16 17 18 19 16 H 0.000000 17 H 3.769651 0.000000 18 O 3.755865 3.384354 0.000000 19 O 2.889520 3.394486 2.504890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629582 0.7185026 0.6681471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5703211655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= 0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345270725501E-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= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001472035 -0.000505022 0.008405625 2 6 -0.001473076 0.000500035 0.008405446 3 6 0.002613693 0.000213879 -0.004711461 4 6 -0.001918844 0.003243776 -0.001373817 5 6 -0.001917869 -0.003243711 -0.001375732 6 6 0.002616394 -0.000213638 -0.004711425 7 6 0.028308814 -0.021725603 0.029266078 8 6 0.028294014 0.021704904 0.029265832 9 1 0.000042824 0.000034972 -0.000114351 10 1 0.000166731 -0.000134407 0.000031709 11 1 0.000166718 0.000134518 0.000031448 12 1 0.000043164 -0.000035047 -0.000114308 13 1 0.002300626 -0.001791349 0.003003500 14 1 -0.001634247 -0.001566691 -0.000084147 15 16 -0.046520211 0.000023549 -0.053774288 16 1 -0.001635407 0.001566291 -0.000084770 17 1 0.002298385 0.001789006 0.003002458 18 8 0.000038134 0.000002452 -0.017278004 19 8 -0.010317810 0.000002083 0.002210208 ------------------------------------------------------------------- Cartesian Forces: Max 0.053774288 RMS 0.013249048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284310 at pt 47 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44262 # 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 -0.725520 0.708993 -0.632870 2 6 0 -0.725410 -0.708746 -0.633054 3 6 0 -1.828921 -1.408221 -0.101099 4 6 0 -2.905414 -0.704966 0.423242 5 6 0 -2.905527 0.704577 0.423430 6 6 0 -1.829154 1.408147 -0.100732 7 6 0 0.586140 1.312992 -0.875216 8 6 0 0.586359 -1.312499 -0.875547 9 1 0 -1.819934 -2.496447 -0.086632 10 1 0 -3.754024 -1.238479 0.849296 11 1 0 -3.754223 1.237837 0.849634 12 1 0 -1.820347 2.496370 -0.085986 13 1 0 0.682755 2.364809 -0.610546 14 1 0 1.013712 -1.173594 -1.874774 15 16 0 1.682183 -0.000020 0.256503 16 1 0 1.013584 1.174401 -1.874430 17 1 0 0.683062 -2.364411 -0.611243 18 8 0 1.385240 -0.000247 1.671226 19 8 0 3.053835 0.000049 -0.187451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417739 0.000000 3 C 2.445990 1.410666 0.000000 4 C 2.804744 2.422435 1.388646 0.000000 5 C 2.422441 2.804737 2.428605 1.409542 0.000000 6 C 1.410672 2.445987 2.816368 2.428606 1.388646 7 C 1.464240 2.422031 3.719782 4.236637 3.774705 8 C 2.422055 1.464260 2.538210 3.774709 4.236650 9 H 3.430884 2.166202 1.088359 2.155839 3.418366 10 H 3.893752 3.413280 2.153622 1.089173 2.162585 11 H 3.413288 3.893745 3.407683 2.162584 1.089174 12 H 2.166205 3.430881 3.904630 3.418367 2.155840 13 H 2.173813 3.380855 4.561119 4.833962 4.086716 14 H 2.848049 2.186892 3.358800 4.567279 4.916269 15 S 2.662840 2.662726 3.799837 4.644437 4.644503 16 H 2.186906 2.848045 4.230186 4.916285 4.567311 17 H 3.380885 2.173821 2.735801 4.086696 4.833964 18 O 3.204246 3.204142 3.931203 4.523694 4.523766 19 O 3.870985 3.870872 5.082518 6.031802 6.031877 6 7 8 9 10 6 C 0.000000 7 C 2.538213 0.000000 8 C 3.719806 2.625491 0.000000 9 H 3.904630 4.574153 2.795418 0.000000 10 H 3.407684 5.321745 4.671134 2.489810 0.000000 11 H 2.153622 4.671135 5.321758 4.308473 2.476316 12 H 1.088359 2.795434 4.574181 4.992817 4.308475 13 H 2.735836 1.088901 3.688104 5.492699 5.899138 14 H 4.230189 2.713861 1.095618 3.602352 5.491455 15 S 3.800005 2.050877 2.050602 4.314477 5.606918 16 H 3.358839 1.095602 2.713846 4.969926 5.997563 17 H 4.561145 3.688139 1.088911 2.560789 4.805064 18 O 3.931379 2.974479 2.974268 4.426535 5.349843 19 O 5.082700 2.878603 2.878315 5.476886 6.996838 11 12 13 14 15 11 H 0.000000 12 H 2.489812 0.000000 13 H 4.805097 2.560858 0.000000 14 H 5.997549 4.969939 3.772015 0.000000 15 S 5.607013 4.314740 2.709806 2.523187 0.000000 16 H 5.491495 3.602402 1.767462 2.347995 2.523324 17 H 5.899140 5.492736 4.729220 1.767452 2.709533 18 O 5.349948 4.426814 3.360574 3.753517 1.445551 19 O 6.996950 5.477186 3.375370 2.895963 1.441709 16 17 18 19 16 H 0.000000 17 H 3.772013 0.000000 18 O 3.753612 3.360355 0.000000 19 O 2.896140 3.375031 2.497777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803390 0.7205334 0.6694917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9107978852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= 0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404711103876E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325760 -0.000071212 0.008746798 2 6 -0.000327227 0.000066020 0.008746256 3 6 0.002331536 -0.000038726 -0.004491726 4 6 -0.001763415 0.002810052 -0.001690230 5 6 -0.001762382 -0.002809827 -0.001692047 6 6 0.002334392 0.000038807 -0.004491785 7 6 0.026886001 -0.020937332 0.029046419 8 6 0.026869668 0.020914744 0.029044031 9 1 0.000019825 0.000010762 -0.000133738 10 1 0.000152841 -0.000129416 0.000004139 11 1 0.000152844 0.000129551 0.000003896 12 1 0.000020181 -0.000010852 -0.000133696 13 1 0.002304346 -0.001751532 0.003070705 14 1 -0.001343984 -0.001509400 0.000246506 15 16 -0.045264102 0.000024757 -0.053167880 16 1 -0.001344967 0.001508869 0.000246206 17 1 0.002302110 0.001749094 0.003069679 18 8 -0.000588384 0.000003024 -0.018038891 19 8 -0.010653521 0.000002615 0.001615359 ------------------------------------------------------------------- Cartesian Forces: Max 0.053167880 RMS 0.012978791 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= -0.0000952168 Current lowest Hessian eigenvalue = 0.0004006673 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 = 0.001994311 at pt 47 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68689 # 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 -0.725448 0.709020 -0.628810 2 6 0 -0.725339 -0.708775 -0.628994 3 6 0 -1.827911 -1.408290 -0.103089 4 6 0 -2.906178 -0.703778 0.422398 5 6 0 -2.906291 0.703389 0.422586 6 6 0 -1.828143 1.408216 -0.102722 7 6 0 0.598015 1.303724 -0.862067 8 6 0 0.598226 -1.303242 -0.862400 9 1 0 -1.819885 -2.496448 -0.087422 10 1 0 -3.753242 -1.239155 0.849224 11 1 0 -3.753440 1.238514 0.849560 12 1 0 -1.820296 2.496371 -0.086775 13 1 0 0.695145 2.355504 -0.593763 14 1 0 1.007354 -1.181599 -1.873077 15 16 0 1.674595 -0.000016 0.247517 16 1 0 1.007222 1.182404 -1.872733 17 1 0 0.695440 -2.355120 -0.594465 18 8 0 1.384924 -0.000246 1.664966 19 8 0 3.050164 0.000050 -0.187017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417796 0.000000 3 C 2.444342 1.407680 0.000000 4 C 2.802966 2.421056 1.391090 0.000000 5 C 2.421062 2.802960 2.428668 1.407168 0.000000 6 C 1.407686 2.444339 2.816506 2.428669 1.391090 7 C 1.469570 2.419864 3.717013 4.237840 3.780330 8 C 2.419891 1.469589 2.544353 3.780332 4.237853 9 H 3.430149 2.164972 1.088300 2.157224 3.417506 10 H 3.891980 3.410957 2.154624 1.089186 2.161672 11 H 3.410964 3.891973 3.408925 2.161671 1.089186 12 H 2.164975 3.430146 3.904703 3.417507 2.157224 13 H 2.174907 3.377695 4.557710 4.833355 4.090573 14 H 2.850481 2.184841 3.350071 4.562154 4.913234 15 S 2.651582 2.651470 3.791267 4.637817 4.637881 16 H 2.184853 2.850476 4.228630 4.913248 4.562184 17 H 3.377729 2.174915 2.739569 4.090549 4.833357 18 O 3.196582 3.196479 3.928221 4.522443 4.522514 19 O 3.866919 3.866807 5.078000 6.028662 6.028735 6 7 8 9 10 6 C 0.000000 7 C 2.544360 0.000000 8 C 3.717039 2.606965 0.000000 9 H 3.904703 4.570298 2.805636 0.000000 10 H 3.408927 5.322423 4.676434 2.489169 0.000000 11 H 2.154625 4.676439 5.322436 4.308888 2.477669 12 H 1.088300 2.805658 4.570328 4.992819 4.308890 13 H 2.739609 1.089800 3.669875 5.488460 5.898468 14 H 4.228634 2.714135 1.097109 3.593142 5.484296 15 S 3.791432 2.022359 2.022099 4.307638 5.599904 16 H 3.350108 1.097094 2.714127 4.971300 5.994582 17 H 4.557738 3.669910 1.089811 2.569811 4.808366 18 O 3.928395 2.950502 2.950301 4.424103 5.347998 19 O 5.078180 2.858022 2.857746 5.473554 6.992550 11 12 13 14 15 11 H 0.000000 12 H 2.489171 0.000000 13 H 4.808404 2.569888 0.000000 14 H 5.994569 4.971312 3.774284 0.000000 15 S 5.599998 4.307895 2.686177 2.517592 0.000000 16 H 5.484335 3.593190 1.763327 2.364003 2.517730 17 H 5.898470 5.488501 4.710624 1.763317 2.685924 18 O 5.348102 4.424379 3.335748 3.749120 1.446745 19 O 6.992661 5.473851 3.355551 2.900373 1.442570 16 17 18 19 16 H 0.000000 17 H 3.774288 0.000000 18 O 3.749218 3.335543 0.000000 19 O 2.900554 3.355229 2.490555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980433 0.7226470 0.6708343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2635726506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= 0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462307579061E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000717176 0.000221957 0.009010838 2 6 0.000715176 -0.000227412 0.009009892 3 6 0.002062942 -0.000268185 -0.004201640 4 6 -0.001573370 0.002363609 -0.002010469 5 6 -0.001572288 -0.002363180 -0.002012204 6 6 0.002066010 0.000268055 -0.004201763 7 6 0.025005934 -0.019568209 0.028292373 8 6 0.024988335 0.019544092 0.028287701 9 1 -0.000000481 -0.000011454 -0.000156781 10 1 0.000134559 -0.000120108 -0.000031343 11 1 0.000134596 0.000120262 -0.000031586 12 1 -0.000000104 0.000011367 -0.000156741 13 1 0.002252917 -0.001668489 0.003096121 14 1 -0.001047643 -0.001450536 0.000531046 15 16 -0.043075662 0.000025696 -0.051505140 16 1 -0.001048384 0.001449841 0.000531074 17 1 0.002250721 0.001665995 0.003095109 18 8 -0.001265870 0.000003547 -0.018449849 19 8 -0.010744565 0.000003153 0.000903363 ------------------------------------------------------------------- Cartesian Forces: Max 0.051505140 RMS 0.012464295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002659 at pt 67 Maximum DWI gradient std dev = 0.001786266 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93116 # 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 -0.724899 0.709163 -0.624433 2 6 0 -0.724791 -0.708922 -0.624617 3 6 0 -1.826974 -1.408465 -0.105028 4 6 0 -2.906884 -0.702743 0.421357 5 6 0 -2.906997 0.702355 0.421545 6 6 0 -1.827204 1.408392 -0.104661 7 6 0 0.609505 1.294763 -0.848727 8 6 0 0.609707 -1.294293 -0.849063 9 1 0 -1.819939 -2.496568 -0.088392 10 1 0 -3.752535 -1.239802 0.848922 11 1 0 -3.752733 1.239163 0.849257 12 1 0 -1.820348 2.496490 -0.087745 13 1 0 0.707723 2.346311 -0.576088 14 1 0 1.002307 -1.189711 -1.869775 15 16 0 1.667089 -0.000011 0.238457 16 1 0 1.002172 1.190512 -1.869431 17 1 0 0.708007 -2.345941 -0.576796 18 8 0 1.384341 -0.000245 1.658302 19 8 0 3.046315 0.000051 -0.186836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418085 0.000000 3 C 2.443093 1.405042 0.000000 4 C 2.801467 2.419842 1.393317 0.000000 5 C 2.419848 2.801460 2.428845 1.405098 0.000000 6 C 1.405048 2.443089 2.816857 2.428847 1.393317 7 C 1.474404 2.417710 3.714426 4.238884 3.785541 8 C 2.417740 1.474422 2.550301 3.785540 4.238897 9 H 3.429747 2.163924 1.088252 2.158495 3.416845 10 H 3.890478 3.408869 2.155517 1.089206 2.160917 11 H 3.408876 3.890472 3.410153 2.160916 1.089206 12 H 2.163927 3.429744 3.905000 3.416847 2.158496 13 H 2.176005 3.374745 4.554661 4.832910 4.094394 14 H 2.853041 2.182761 3.341709 4.557215 4.910470 15 S 2.639907 2.639799 3.782882 4.631254 4.631317 16 H 2.182771 2.853035 4.227513 4.910483 4.557243 17 H 3.374781 2.176012 2.743638 4.094367 4.832912 18 O 3.187951 3.187849 3.924915 4.520857 4.520928 19 O 3.862174 3.862064 5.073417 6.025313 6.025386 6 7 8 9 10 6 C 0.000000 7 C 2.550313 0.000000 8 C 3.714455 2.589057 0.000000 9 H 3.905000 4.566673 2.815539 0.000000 10 H 3.410154 5.322915 4.681375 2.488562 0.000000 11 H 2.155518 4.681384 5.322928 4.309357 2.478965 12 H 1.088252 2.815569 4.566707 4.993058 4.309359 13 H 2.743682 1.090748 3.652140 5.484560 5.897862 14 H 4.227517 2.714673 1.098602 3.584170 5.477440 15 S 3.783042 1.994215 1.993972 4.301045 5.593038 16 H 3.341744 1.098587 2.714670 4.973024 5.991920 17 H 4.554692 3.652174 1.090759 2.579096 4.811720 18 O 3.925088 2.926194 2.926004 4.421536 5.345942 19 O 5.073595 2.837679 2.837417 5.470213 6.988161 11 12 13 14 15 11 H 0.000000 12 H 2.488565 0.000000 13 H 4.811762 2.579182 0.000000 14 H 5.991909 4.973037 3.776753 0.000000 15 S 5.593129 4.301296 2.662535 2.510371 0.000000 16 H 5.477476 3.584216 1.759349 2.380223 2.510508 17 H 5.897863 5.484605 4.692252 1.759339 2.662304 18 O 5.346046 4.421810 3.310081 3.742741 1.447725 19 O 6.988271 5.470506 3.335486 2.902721 1.443309 16 17 18 19 16 H 0.000000 17 H 3.776762 0.000000 18 O 3.742841 3.309892 0.000000 19 O 2.902903 3.335181 2.483283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160285 0.7248469 0.6721700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6276810151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= 0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517085630671E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001621296 0.000400036 0.009197680 2 6 0.001618732 -0.000405797 0.009196262 3 6 0.001821789 -0.000463698 -0.003858146 4 6 -0.001362221 0.001930514 -0.002326498 5 6 -0.001361029 -0.001929882 -0.002328188 6 6 0.001825144 0.000463373 -0.003858329 7 6 0.022748499 -0.017664407 0.027041639 8 6 0.022730014 0.017639232 0.027034671 9 1 -0.000017348 -0.000030598 -0.000182518 10 1 0.000112428 -0.000107266 -0.000074347 11 1 0.000112483 0.000107454 -0.000074588 12 1 -0.000016946 0.000030496 -0.000182481 13 1 0.002148013 -0.001545621 0.003081441 14 1 -0.000766222 -0.001400572 0.000758631 15 16 -0.040034235 0.000026179 -0.048861971 16 1 -0.000766684 0.001399710 0.000758994 17 1 0.002145895 0.001543111 0.003080463 18 8 -0.001973719 0.000004025 -0.018491653 19 8 -0.010585889 0.000003709 0.000088937 ------------------------------------------------------------------- Cartesian Forces: Max 0.048861971 RMS 0.011728298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001652143 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.17542 # 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 -0.723881 0.709387 -0.619665 2 6 0 -0.723775 -0.709149 -0.619851 3 6 0 -1.826086 -1.408745 -0.106918 4 6 0 -2.907530 -0.701850 0.420081 5 6 0 -2.907642 0.701462 0.420268 6 6 0 -1.826314 1.408671 -0.106551 7 6 0 0.620578 1.286260 -0.835189 8 6 0 0.620771 -1.285803 -0.835530 9 1 0 -1.820089 -2.496802 -0.089595 10 1 0 -3.751923 -1.240409 0.848312 11 1 0 -3.752121 1.239771 0.848645 12 1 0 -1.820496 2.496724 -0.088949 13 1 0 0.720407 2.337324 -0.557349 14 1 0 0.998514 -1.198158 -1.864989 15 16 0 1.659704 -0.000006 0.229341 16 1 0 0.998377 1.198952 -1.864642 17 1 0 0.720678 -2.336969 -0.558063 18 8 0 1.383440 -0.000243 1.651215 19 8 0 3.042299 0.000053 -0.186974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418536 0.000000 3 C 2.442181 1.402720 0.000000 4 C 2.800176 2.418739 1.395332 0.000000 5 C 2.418746 2.800168 2.429127 1.403311 0.000000 6 C 1.402726 2.442177 2.817415 2.429129 1.395332 7 C 1.478785 2.415639 3.712088 4.239792 3.790316 8 C 2.415672 1.478800 2.555992 3.790312 4.239804 9 H 3.429620 2.163049 1.088212 2.159664 3.416375 10 H 3.889178 3.406967 2.156305 1.089233 2.160300 11 H 3.406975 3.889170 3.411355 2.160299 1.089233 12 H 2.163052 3.429617 3.905514 3.416377 2.159665 13 H 2.177161 3.372027 4.551983 4.832585 4.098112 14 H 2.855907 2.180774 3.333695 4.552477 4.908055 15 S 2.627838 2.627733 3.774698 4.624781 4.624842 16 H 2.180783 2.855899 4.226969 4.908066 4.552503 17 H 3.372066 2.177168 2.747933 4.098082 4.832587 18 O 3.178250 3.178150 3.921219 4.518889 4.518960 19 O 3.856746 3.856638 5.068756 6.021764 6.021836 6 7 8 9 10 6 C 0.000000 7 C 2.556008 0.000000 8 C 3.712118 2.572063 0.000000 9 H 3.905514 4.563368 2.825019 0.000000 10 H 3.411357 5.323251 4.685919 2.488006 0.000000 11 H 2.156307 4.685932 5.323265 4.309874 2.480180 12 H 1.088211 2.825056 4.563406 4.993526 4.309876 13 H 2.747982 1.091740 3.635156 5.481030 5.897271 14 H 4.226974 2.715816 1.100072 3.575335 5.470872 15 S 3.774853 1.966593 1.966369 4.294726 5.586362 16 H 3.333728 1.100057 2.715818 4.975253 5.989654 17 H 4.552015 3.635190 1.091750 2.588534 4.815028 18 O 3.921389 2.901595 2.901418 4.418803 5.343652 19 O 5.068931 2.817666 2.817419 5.466862 6.983697 11 12 13 14 15 11 H 0.000000 12 H 2.488009 0.000000 13 H 4.815076 2.588628 0.000000 14 H 5.989644 4.975268 3.779801 0.000000 15 S 5.586451 4.294970 2.638991 2.501791 0.000000 16 H 5.470907 3.575380 1.755611 2.397110 2.501923 17 H 5.897272 5.481078 4.674293 1.755602 2.638782 18 O 5.343756 4.419074 3.283533 3.734548 1.448463 19 O 6.983806 5.467152 3.315297 2.903187 1.443913 16 17 18 19 16 H 0.000000 17 H 3.779815 0.000000 18 O 3.734647 3.283359 0.000000 19 O 2.903368 3.315012 2.476036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342343 0.7271378 0.6734916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0018145143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= 0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568173132178E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-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=7.95D-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 0.002365810 0.000490925 0.009300426 2 6 0.002362642 -0.000497042 0.009298524 3 6 0.001614441 -0.000618520 -0.003472989 4 6 -0.001143170 0.001528894 -0.002630278 5 6 -0.001141879 -0.001528016 -0.002631952 6 6 0.001618146 0.000617942 -0.003473177 7 6 0.020179104 -0.015279471 0.025329272 8 6 0.020160173 0.015253836 0.025320152 9 1 -0.000030545 -0.000046066 -0.000209588 10 1 0.000086709 -0.000091693 -0.000124489 11 1 0.000086803 0.000091911 -0.000124747 12 1 -0.000030109 0.000045972 -0.000209555 13 1 0.001991717 -0.001386884 0.003027371 14 1 -0.000516250 -0.001366601 0.000924080 15 16 -0.036214071 0.000026149 -0.045317047 16 1 -0.000516418 0.001365570 0.000924739 17 1 0.001989715 0.001384409 0.003026423 18 8 -0.002689391 0.000004428 -0.018145504 19 8 -0.010173427 0.000004256 -0.000811659 ------------------------------------------------------------------- Cartesian Forces: Max 0.045317047 RMS 0.010793345 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 = 0.001592344 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41967 # 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 -0.722391 0.709667 -0.614412 2 6 0 -0.722286 -0.709432 -0.614599 3 6 0 -1.825221 -1.409126 -0.108760 4 6 0 -2.908115 -0.701087 0.418517 5 6 0 -2.908226 0.700699 0.418703 6 6 0 -1.825447 1.409051 -0.108393 7 6 0 0.631186 1.278408 -0.821448 8 6 0 0.631367 -1.277965 -0.821794 9 1 0 -1.820330 -2.497150 -0.091095 10 1 0 -3.751438 -1.240962 0.847283 11 1 0 -3.751635 1.240325 0.847614 12 1 0 -1.820734 2.497071 -0.090448 13 1 0 0.733085 2.328661 -0.537318 14 1 0 0.995880 -1.207255 -1.858815 15 16 0 1.652499 -0.000001 0.220193 16 1 0 0.995743 1.208042 -1.858463 17 1 0 0.733342 -2.328322 -0.538038 18 8 0 1.382152 -0.000241 1.643682 19 8 0 3.038128 0.000055 -0.187523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419099 0.000000 3 C 2.441557 1.400682 0.000000 4 C 2.799028 2.417694 1.397140 0.000000 5 C 2.417701 2.799020 2.429501 1.401786 0.000000 6 C 1.400687 2.441552 2.818177 2.429503 1.397141 7 C 1.482734 2.413748 3.710081 4.240585 3.794622 8 C 2.413784 1.482747 2.561337 3.794614 4.240597 9 H 3.429724 2.162334 1.088178 2.160746 3.416086 10 H 3.888011 3.405199 2.156991 1.089266 2.159800 11 H 3.405207 3.888003 3.412523 2.159799 1.089266 12 H 2.162338 3.429720 3.906242 3.416088 2.160747 13 H 2.178415 3.369582 4.549686 4.832321 4.101631 14 H 2.859298 2.178990 3.325967 4.547926 4.906059 15 S 2.615396 2.615297 3.766747 4.618447 4.618506 16 H 2.178996 2.859288 4.227158 4.906069 4.547950 17 H 3.369625 2.178422 2.752353 4.101598 4.832322 18 O 3.167342 3.167245 3.917046 4.516481 4.516550 19 O 3.850622 3.850517 5.064006 6.018030 6.018101 6 7 8 9 10 6 C 0.000000 7 C 2.561359 0.000000 8 C 3.710113 2.556374 0.000000 9 H 3.906243 4.560502 2.833929 0.000000 10 H 3.412525 5.323465 4.690008 2.487517 0.000000 11 H 2.156993 4.690025 5.323478 4.310433 2.481287 12 H 1.088178 2.833974 4.560544 4.994221 4.310435 13 H 2.752407 1.092769 3.619258 5.477909 5.896632 14 H 4.227165 2.718024 1.101491 3.566469 5.464534 15 S 3.766896 1.939697 1.939495 4.288729 5.579943 16 H 3.325998 1.101478 2.718030 4.978183 5.987855 17 H 4.549721 3.619290 1.092779 2.597980 4.818166 18 O 3.917213 2.876761 2.876600 4.415868 5.341103 19 O 5.064178 2.798110 2.797880 5.463510 6.979194 11 12 13 14 15 11 H 0.000000 12 H 2.487519 0.000000 13 H 4.818217 2.598084 0.000000 14 H 5.987847 4.978199 3.783929 0.000000 15 S 5.580030 4.288964 2.615686 2.492165 0.000000 16 H 5.464567 3.566513 1.752199 2.415297 2.492289 17 H 5.896634 5.477961 4.656983 1.752190 2.615501 18 O 5.341207 4.416135 3.256046 3.724724 1.448934 19 O 6.979302 5.463795 3.295146 2.901998 1.444368 16 17 18 19 16 H 0.000000 17 H 3.783946 0.000000 18 O 3.724819 3.255890 0.000000 19 O 2.902174 3.294881 2.468920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525698 0.7295255 0.6747882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3840292101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= 0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614808385059E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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 0.002938069 0.000520331 0.009306111 2 6 0.002934366 -0.000526823 0.009303691 3 6 0.001441493 -0.000728555 -0.003054100 4 6 -0.000930174 0.001170666 -0.002913258 5 6 -0.000928708 -0.001169551 -0.002914949 6 6 0.001445620 0.000727756 -0.003054283 7 6 0.017361399 -0.012484535 0.023196400 8 6 0.017342620 0.012459189 0.023185459 9 1 -0.000040173 -0.000057464 -0.000236194 10 1 0.000057412 -0.000074202 -0.000181266 11 1 0.000057528 0.000074470 -0.000181541 12 1 -0.000039697 0.000057354 -0.000236164 13 1 0.001786658 -0.001197306 0.002933401 14 1 -0.000310342 -0.001352194 0.001026300 15 16 -0.031699996 0.000025368 -0.040966240 16 1 -0.000310228 0.001351028 0.001027222 17 1 0.001784809 0.001194921 0.002932510 18 8 -0.003385925 0.000004750 -0.017394255 19 8 -0.009504730 0.000004798 -0.001778844 ------------------------------------------------------------------- Cartesian Forces: Max 0.040966240 RMS 0.009686725 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 = 0.001615848 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66391 # 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 -0.720410 0.709987 -0.608550 2 6 0 -0.720308 -0.709756 -0.608738 3 6 0 -1.824352 -1.409609 -0.110552 4 6 0 -2.908642 -0.700442 0.416592 5 6 0 -2.908752 0.700055 0.416776 6 6 0 -1.824575 1.409534 -0.110186 7 6 0 0.641243 1.271469 -0.807500 8 6 0 0.641413 -1.271042 -0.807853 9 1 0 -1.820661 -2.497610 -0.092970 10 1 0 -3.751129 -1.241446 0.845676 11 1 0 -3.751324 1.240811 0.846006 12 1 0 -1.821061 2.497531 -0.092323 13 1 0 0.745587 2.320484 -0.515705 14 1 0 0.994269 -1.217435 -1.851331 15 16 0 1.645560 0.000005 0.211046 16 1 0 0.994134 1.218213 -1.850971 17 1 0 0.745831 -2.320163 -0.516431 18 8 0 1.380386 -0.000239 1.635686 19 8 0 3.033827 0.000057 -0.188609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419743 0.000000 3 C 2.441183 1.398891 0.000000 4 C 2.797961 2.416650 1.398744 0.000000 5 C 2.416657 2.797952 2.429955 1.400497 0.000000 6 C 1.398897 2.441178 2.819143 2.429957 1.398745 7 C 1.486252 2.412174 3.708514 4.241288 3.798399 8 C 2.412211 1.486262 2.566209 3.798387 4.241299 9 H 3.430022 2.161762 1.088149 2.161752 3.415969 10 H 3.886916 3.403512 2.157573 1.089304 2.159393 11 H 3.403520 3.886908 3.413642 2.159392 1.089304 12 H 2.161766 3.430019 3.907183 3.415971 2.161753 13 H 2.179787 3.367471 4.547783 4.832035 4.104815 14 H 2.863491 2.177510 3.318413 4.543509 4.904554 15 S 2.602619 2.602525 3.759086 4.612335 4.612391 16 H 2.177513 2.863480 4.228282 4.904563 4.543532 17 H 3.367515 2.179793 2.756754 4.104779 4.832036 18 O 3.155053 3.154959 3.912290 4.513561 4.513630 19 O 3.843781 3.843680 5.059166 6.014143 6.014212 6 7 8 9 10 6 C 0.000000 7 C 2.566236 0.000000 8 C 3.708548 2.542512 0.000000 9 H 3.907184 4.558233 2.842065 0.000000 10 H 3.413645 5.323595 4.693555 2.487109 0.000000 11 H 2.157575 4.693578 5.323608 4.311024 2.482257 12 H 1.088149 2.842120 4.558279 4.995141 4.311027 13 H 2.756812 1.093830 3.604895 5.475250 5.895860 14 H 4.228290 2.721921 1.102827 3.557318 5.458317 15 S 3.759228 1.913820 1.913642 4.283129 5.573886 16 H 3.318442 1.102815 2.721929 4.982065 5.986597 17 H 4.547820 3.604925 1.093839 2.607238 4.820956 18 O 3.912455 2.851794 2.851649 4.412688 5.338272 19 O 5.059333 2.779204 2.778993 5.460178 6.974719 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 4.821013 2.607351 0.000000 14 H 5.986589 4.982084 3.789804 0.000000 15 S 5.573969 4.283354 2.592825 2.481881 0.000000 16 H 5.458348 3.557361 1.749204 2.435647 2.481995 17 H 5.895862 5.475306 4.640648 1.749196 2.592666 18 O 5.338375 4.412950 3.227570 3.713480 1.449109 19 O 6.974825 5.460456 3.275274 2.899435 1.444649 16 17 18 19 16 H 0.000000 17 H 3.789823 0.000000 18 O 3.713569 3.227432 0.000000 19 O 2.899604 3.275029 2.462097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708896 0.7320144 0.6760421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7711681600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= 0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656376409535E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003329106 0.000509286 0.009195853 2 6 0.003324939 -0.000516148 0.009192960 3 6 0.001298584 -0.000791402 -0.002607175 4 6 -0.000738681 0.000863172 -0.003165830 5 6 -0.000737041 -0.000861789 -0.003167552 6 6 0.001303162 0.000790341 -0.002607285 7 6 0.014372075 -0.009384189 0.020702056 8 6 0.014354141 0.009360023 0.020689855 9 1 -0.000046505 -0.000064427 -0.000259888 10 1 0.000024288 -0.000055702 -0.000243785 11 1 0.000024442 0.000056015 -0.000244087 12 1 -0.000045978 0.000064320 -0.000259860 13 1 0.001536781 -0.000984152 0.002797994 14 1 -0.000157516 -0.001356825 0.001067587 15 16 -0.026609589 0.000023727 -0.035943110 16 1 -0.000157162 0.001355571 0.001068699 17 1 0.001535125 0.000981918 0.002797159 18 8 -0.004028249 0.000004958 -0.016226968 19 8 -0.008581922 0.000005302 -0.002786623 ------------------------------------------------------------------- Cartesian Forces: Max 0.035943110 RMS 0.008446986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.001738124 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90811 # 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 -0.717908 0.710338 -0.601930 2 6 0 -0.717809 -0.710112 -0.602121 3 6 0 -1.823448 -1.410194 -0.112280 4 6 0 -2.909124 -0.699904 0.414204 5 6 0 -2.909232 0.699518 0.414387 6 6 0 -1.823668 1.410118 -0.111913 7 6 0 0.650611 1.265803 -0.793362 8 6 0 0.650769 -1.265393 -0.793725 9 1 0 -1.821084 -2.498183 -0.095310 10 1 0 -3.751078 -1.241842 0.843262 11 1 0 -3.751272 1.241210 0.843588 12 1 0 -1.821479 2.498103 -0.094663 13 1 0 0.757642 2.313022 -0.492171 14 1 0 0.993482 -1.229270 -1.842597 15 16 0 1.639022 0.000011 0.201959 16 1 0 0.993350 1.230037 -1.842228 17 1 0 0.757873 -2.312720 -0.492905 18 8 0 1.378026 -0.000236 1.627229 19 8 0 3.029448 0.000060 -0.190417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420449 0.000000 3 C 2.441031 1.397318 0.000000 4 C 2.796915 2.415550 1.400139 0.000000 5 C 2.415558 2.796905 2.430471 1.399421 0.000000 6 C 1.397324 2.441025 2.820312 2.430474 1.400141 7 C 1.489307 2.411096 3.707533 4.241926 3.801556 8 C 2.411135 1.489314 2.570425 3.801540 4.241936 9 H 3.430491 2.161312 1.088124 2.162694 3.416014 10 H 3.885834 3.401851 2.158045 1.089346 2.159054 11 H 3.401859 3.885824 3.414694 2.159052 1.089346 12 H 2.161317 3.430487 3.908337 3.416015 2.162695 13 H 2.181260 3.365767 4.546283 4.831606 4.107459 14 H 2.868830 2.176424 3.310865 4.539131 4.903609 15 S 2.589579 2.589493 3.751816 4.606578 4.606632 16 H 2.176426 2.868817 4.230590 4.903617 4.539153 17 H 3.365813 2.181266 2.760914 4.107419 4.831606 18 O 3.141179 3.141091 3.906829 4.510057 4.510125 19 O 3.836211 3.836115 5.054258 6.010170 6.010237 6 7 8 9 10 6 C 0.000000 7 C 2.570459 0.000000 8 C 3.707568 2.531195 0.000000 9 H 3.908338 4.556769 2.849142 0.000000 10 H 3.414698 5.323691 4.696439 2.486803 0.000000 11 H 2.158048 4.696466 5.323703 4.311638 2.483052 12 H 1.088124 2.849206 4.556819 4.996286 4.311640 13 H 2.760977 1.094916 3.592689 5.473119 5.894828 14 H 4.230599 2.728340 1.104033 3.547525 5.452049 15 S 3.751951 1.889404 1.889253 4.278046 5.568361 16 H 3.310892 1.104023 2.728349 4.987222 5.985953 17 H 4.546321 3.592715 1.094924 2.616008 4.823149 18 O 3.906989 2.826880 2.826755 4.409216 5.335157 19 O 5.054420 2.761251 2.761062 5.456915 6.970390 11 12 13 14 15 11 H 0.000000 12 H 2.486805 0.000000 13 H 4.823209 2.616130 0.000000 14 H 5.985946 4.987242 3.798303 0.000000 15 S 5.568441 4.278260 2.570733 2.471449 0.000000 16 H 5.452080 3.547568 1.746731 2.459307 2.471549 17 H 5.894830 5.473177 4.625743 1.746724 2.570600 18 O 5.335259 4.409472 3.198109 3.701094 1.448971 19 O 6.970494 5.457186 3.256064 2.895878 1.444729 16 17 18 19 16 H 0.000000 17 H 3.798322 0.000000 18 O 3.701173 3.197990 0.000000 19 O 2.896035 3.255841 2.455816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889536 0.7346024 0.6772242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1578021456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= 0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692478695408E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-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 0.003531029 0.000473458 0.008945870 2 6 0.003526557 -0.000480634 0.008942588 3 6 0.001176839 -0.000805535 -0.002137901 4 6 -0.000587216 0.000610163 -0.003376525 5 6 -0.000585373 -0.000608512 -0.003378284 6 6 0.001181868 0.000804228 -0.002137890 7 6 0.011318658 -0.006140146 0.017940222 8 6 0.011302382 0.006118165 0.017927547 9 1 -0.000049826 -0.000066666 -0.000277331 10 1 -0.000012889 -0.000037204 -0.000310423 11 1 -0.000012703 0.000037573 -0.000310752 12 1 -0.000049240 0.000066554 -0.000277299 13 1 0.001249458 -0.000758410 0.002619141 14 1 -0.000062745 -0.001374731 0.001053695 15 16 -0.021125269 0.000021065 -0.030447757 16 1 -0.000062222 0.001373465 0.001054917 17 1 0.001248037 0.000756395 0.002618377 18 8 -0.004567645 0.000005030 -0.014651031 19 8 -0.007419700 0.000005743 -0.003797163 ------------------------------------------------------------------- Cartesian Forces: Max 0.030447757 RMS 0.007132507 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 = 0.001978576 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 4.15224 # 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 -0.714857 0.710714 -0.594393 2 6 0 -0.714762 -0.710494 -0.594587 3 6 0 -1.822483 -1.410878 -0.113910 4 6 0 -2.909589 -0.699461 0.411224 5 6 0 -2.909696 0.699077 0.411405 6 6 0 -1.822698 1.410801 -0.113543 7 6 0 0.659072 1.261876 -0.779102 8 6 0 0.659217 -1.261484 -0.779476 9 1 0 -1.821605 -2.498864 -0.098202 10 1 0 -3.751422 -1.242125 0.839713 11 1 0 -3.751614 1.241498 0.840036 12 1 0 -1.821994 2.498782 -0.097554 13 1 0 0.768804 2.306590 -0.466406 14 1 0 0.993222 -1.243464 -1.832686 15 16 0 1.633099 0.000018 0.193038 16 1 0 0.993097 1.244219 -1.832305 17 1 0 0.769022 -2.306307 -0.467147 18 8 0 1.374939 -0.000233 1.618377 19 8 0 3.025092 0.000064 -0.193193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421208 0.000000 3 C 2.441076 1.395935 0.000000 4 C 2.795837 2.414341 1.401313 0.000000 5 C 2.414349 2.795826 2.431028 1.398538 0.000000 6 C 1.395941 2.441069 2.821679 2.431032 1.401316 7 C 1.491838 2.410750 3.707319 4.242531 3.803966 8 C 2.410788 1.491842 2.573739 3.803946 4.242539 9 H 3.431106 2.160964 1.088100 2.163579 3.416207 10 H 3.884710 3.400169 2.158398 1.089390 2.158754 11 H 3.400178 3.884699 3.415649 2.158752 1.089390 12 H 2.160969 3.431102 3.909695 3.416208 2.163579 13 H 2.182762 3.364550 4.545172 4.830854 4.109259 14 H 2.875712 2.175812 3.303092 4.534645 4.903283 15 S 2.576439 2.576360 3.745116 4.601401 4.601451 16 H 2.175812 2.875697 4.234373 4.903292 4.534667 17 H 3.364595 2.182767 2.764501 4.109217 4.830854 18 O 3.125547 3.125465 3.900544 4.505921 4.505986 19 O 3.827951 3.827861 5.049359 6.006255 6.006319 6 7 8 9 10 6 C 0.000000 7 C 2.573778 0.000000 8 C 3.707354 2.523361 0.000000 9 H 3.909695 4.556375 2.854772 0.000000 10 H 3.415654 5.323819 4.698498 2.486618 0.000000 11 H 2.158401 4.698530 5.323830 4.312254 2.483623 12 H 1.088099 2.854844 4.556427 4.997646 4.312256 13 H 2.764567 1.096014 3.583458 5.471579 5.893367 14 H 4.234381 2.738326 1.105051 3.536625 5.445491 15 S 3.745242 1.867103 1.866981 4.273665 5.563648 16 H 3.303119 1.105043 2.738334 4.994029 5.985988 17 H 4.545210 3.583481 1.096020 2.623842 4.824394 18 O 3.900698 2.802372 2.802269 4.405417 5.331810 19 O 5.049514 2.744724 2.744558 5.453819 6.966425 11 12 13 14 15 11 H 0.000000 12 H 2.486619 0.000000 13 H 4.824458 2.623971 0.000000 14 H 5.985980 4.994050 3.810508 0.000000 15 S 5.563724 4.273867 2.549931 2.461554 0.000000 16 H 5.445521 3.536668 1.744884 2.487683 2.461636 17 H 5.893369 5.471640 4.612897 1.744878 2.549825 18 O 5.331910 4.405664 3.167830 3.687976 1.448529 19 O 6.966525 5.454080 3.238139 2.891850 1.444583 16 17 18 19 16 H 0.000000 17 H 3.810525 0.000000 18 O 3.688044 3.167731 0.000000 19 O 2.891991 3.237939 2.450467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063687 0.7372688 0.6782867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5345555639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= 0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723036767453E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003537912 0.000422867 0.008531425 2 6 0.003533369 -0.000430229 0.008527928 3 6 0.001062832 -0.000770706 -0.001655456 4 6 -0.000497894 0.000412273 -0.003531947 5 6 -0.000495855 -0.000410359 -0.003533715 6 6 0.001068251 0.000769181 -0.001655257 7 6 0.008359246 -0.002997827 0.015061211 8 6 0.008345442 0.002979004 0.015049026 9 1 -0.000050298 -0.000063975 -0.000284035 10 1 -0.000053922 -0.000019950 -0.000378095 11 1 -0.000053704 0.000020374 -0.000378445 12 1 -0.000049649 0.000063859 -0.000283990 13 1 0.000939138 -0.000536875 0.002396402 14 1 -0.000025252 -0.001393235 0.000994734 15 16 -0.015536138 0.000017399 -0.024781704 16 1 -0.000024652 0.001392051 0.000995970 17 1 0.000937990 0.000535136 0.002395718 18 8 -0.004935618 0.000004931 -0.012716760 19 8 -0.006061200 0.000006078 -0.004753010 ------------------------------------------------------------------- Cartesian Forces: Max 0.024781704 RMS 0.005829993 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 = 0.002349678 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39626 # 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 -0.711269 0.711108 -0.585835 2 6 0 -0.711178 -0.710896 -0.586032 3 6 0 -1.821444 -1.411644 -0.115371 4 6 0 -2.910102 -0.699105 0.407504 5 6 0 -2.910206 0.698723 0.407684 6 6 0 -1.821653 1.411565 -0.115004 7 6 0 0.666329 1.260207 -0.764877 8 6 0 0.666460 -1.259833 -0.765262 9 1 0 -1.822225 -2.499632 -0.101674 10 1 0 -3.752367 -1.242271 0.834619 11 1 0 -3.752556 1.241649 0.834937 12 1 0 -1.822605 2.499549 -0.101025 13 1 0 0.778412 2.301563 -0.438316 14 1 0 0.993072 -1.260708 -1.821736 15 16 0 1.628097 0.000024 0.184466 16 1 0 0.992954 1.261449 -1.821339 17 1 0 0.778618 -2.301300 -0.439065 18 8 0 1.371029 -0.000229 1.609316 19 8 0 3.020951 0.000069 -0.197239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422004 0.000000 3 C 2.441290 1.394725 0.000000 4 C 2.794689 2.412989 1.402243 0.000000 5 C 2.412998 2.794677 2.431592 1.397828 0.000000 6 C 1.394731 2.441283 2.823208 2.431597 1.402246 7 C 1.493767 2.411381 3.708053 4.243140 3.805492 8 C 2.411418 1.493768 2.575863 3.805469 4.243146 9 H 3.431834 2.160695 1.088075 2.164402 3.416522 10 H 3.883511 3.398446 2.158618 1.089434 2.158464 11 H 3.398455 3.883499 3.416467 2.158462 1.089435 12 H 2.160701 3.431830 3.911219 3.416524 2.164402 13 H 2.184138 3.363868 4.544386 4.829550 4.109832 14 H 2.884491 2.175713 3.294839 4.529865 4.903597 15 S 2.563520 2.563451 3.739256 4.597148 4.597195 16 H 2.175712 2.884475 4.239881 4.903607 4.529886 17 H 3.363912 2.184142 2.767054 4.109788 4.829549 18 O 3.108158 3.108083 3.893394 4.501206 4.501269 19 O 3.819169 3.819086 5.044643 6.002662 6.002723 6 7 8 9 10 6 C 0.000000 7 C 2.575907 0.000000 8 C 3.708087 2.520040 0.000000 9 H 3.911219 4.557316 2.858497 0.000000 10 H 3.416473 5.324064 4.699570 2.486573 0.000000 11 H 2.158621 4.699606 5.324073 4.312842 2.483921 12 H 1.088074 2.858576 4.557368 4.999181 4.312845 13 H 2.767123 1.097099 3.578123 5.470659 5.891272 14 H 4.239888 2.752948 1.105808 3.524123 5.438359 15 S 3.739372 1.847786 1.847692 4.270231 5.560160 16 H 3.294864 1.105802 2.752954 5.002820 5.986719 17 H 4.544424 3.578142 1.097105 2.630124 4.824275 18 O 3.893540 2.778865 2.778784 4.401291 5.328415 19 O 5.044790 2.730277 2.730134 5.451054 6.963187 11 12 13 14 15 11 H 0.000000 12 H 2.486573 0.000000 13 H 4.824341 2.630258 0.000000 14 H 5.986709 5.002840 3.827493 0.000000 15 S 5.560231 4.270418 2.531186 2.453068 0.000000 16 H 5.438388 3.524166 1.743737 2.522157 2.453132 17 H 5.891274 5.470720 4.602863 1.743732 2.531106 18 O 5.328512 4.401528 3.137234 3.674747 1.447854 19 O 6.963283 5.451302 3.222418 2.888051 1.444210 16 17 18 19 16 H 0.000000 17 H 3.827506 0.000000 18 O 3.674801 3.137155 0.000000 19 O 2.888175 3.222241 2.446607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225545 0.7399521 0.6791571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8865583318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= 0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748395500988E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003352737 0.000362953 0.007938958 2 6 0.003348400 -0.000370279 0.007935506 3 6 0.000939745 -0.000690009 -0.001177497 4 6 -0.000493862 0.000266932 -0.003618812 5 6 -0.000491668 -0.000264779 -0.003620507 6 6 0.000945381 0.000688330 -0.001177058 7 6 0.005708020 -0.000289083 0.012283496 8 6 0.005697321 0.000274091 0.012272775 9 1 -0.000047895 -0.000056505 -0.000274733 10 1 -0.000097370 -0.000005396 -0.000441458 11 1 -0.000097126 0.000005870 -0.000441815 12 1 -0.000047189 0.000056389 -0.000274666 13 1 0.000631784 -0.000342492 0.002135163 14 1 -0.000035391 -0.001392147 0.000906044 15 16 -0.010263695 0.000013029 -0.019361766 16 1 -0.000034819 0.001391146 0.000907201 17 1 0.000630934 0.000341064 0.002134567 18 8 -0.005044039 0.000004636 -0.010553893 19 8 -0.004601267 0.000006249 -0.005571505 ------------------------------------------------------------------- Cartesian Forces: Max 0.019361766 RMS 0.004651455 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 = 0.002841647 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64012 # 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 -0.707256 0.711504 -0.576315 2 6 0 -0.707171 -0.711301 -0.576517 3 6 0 -1.820357 -1.412449 -0.116558 4 6 0 -2.910783 -0.698824 0.402935 5 6 0 -2.910885 0.698445 0.403113 6 6 0 -1.820559 1.412368 -0.116190 7 6 0 0.672090 1.261123 -0.750940 8 6 0 0.672210 -1.260765 -0.751337 9 1 0 -1.822922 -2.500438 -0.105588 10 1 0 -3.754172 -1.242267 0.827580 11 1 0 -3.754357 1.241652 0.827894 12 1 0 -1.823292 2.500354 -0.104939 13 1 0 0.785730 2.298230 -0.408305 14 1 0 0.992531 -1.281296 -1.809997 15 16 0 1.624356 0.000029 0.176493 16 1 0 0.992421 1.282024 -1.809585 17 1 0 0.785925 -2.297987 -0.409062 18 8 0 1.366348 -0.000225 1.600397 19 8 0 3.017301 0.000075 -0.202810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422804 0.000000 3 C 2.441627 1.393683 0.000000 4 C 2.793472 2.411512 1.402912 0.000000 5 C 2.411521 2.793459 2.432115 1.397269 0.000000 6 C 1.393689 2.441618 2.824816 2.432121 1.402916 7 C 1.495049 2.413139 3.709814 4.243796 3.806069 8 C 2.413173 1.495047 2.576595 3.806043 4.243799 9 H 3.432618 2.160484 1.088048 2.165145 3.416913 10 H 3.882246 3.396709 2.158703 1.089476 2.158163 11 H 3.396717 3.882234 3.417104 2.158160 1.089476 12 H 2.160490 3.432613 3.912821 3.416916 2.165145 13 H 2.185162 3.363677 4.543780 4.827489 4.108853 14 H 2.895254 2.176087 3.285921 4.524622 4.904477 15 S 2.551339 2.551280 3.734570 4.594253 4.594296 16 H 2.176086 2.895240 4.247145 4.904489 4.524643 17 H 3.363717 2.185165 2.768111 4.108809 4.827487 18 O 3.089413 3.089347 3.885537 4.496199 4.496260 19 O 3.810244 3.810170 5.040396 5.999797 5.999854 6 7 8 9 10 6 C 0.000000 7 C 2.576642 0.000000 8 C 3.709845 2.521888 0.000000 9 H 3.912821 4.559705 2.859977 0.000000 10 H 3.417111 5.324517 4.699594 2.486669 0.000000 11 H 2.158707 4.699631 5.324525 4.313360 2.483919 12 H 1.088048 2.860059 4.559756 5.000792 4.313363 13 H 2.768181 1.098136 3.577290 5.470276 5.888398 14 H 4.247150 2.772757 1.106250 3.509715 5.430426 15 S 3.734676 1.832293 1.832225 4.267977 5.558397 16 H 3.285945 1.106246 2.772760 5.013660 5.988057 17 H 4.543816 3.577304 1.098140 2.634230 4.822479 18 O 3.885675 2.757132 2.757072 4.396919 5.325377 19 O 5.040532 2.718584 2.718464 5.448832 6.961175 11 12 13 14 15 11 H 0.000000 12 H 2.486669 0.000000 13 H 4.822544 2.634365 0.000000 14 H 5.988045 5.013677 3.849742 0.000000 15 S 5.558463 4.268149 2.515355 2.446863 0.000000 16 H 5.430454 3.509756 1.743267 2.563320 2.446908 17 H 5.888401 5.470336 4.596216 1.743263 2.515296 18 O 5.325471 4.397143 3.107233 3.662195 1.447091 19 O 6.961265 5.449065 3.209930 2.885247 1.443664 16 17 18 19 16 H 0.000000 17 H 3.849751 0.000000 18 O 3.662235 3.107174 0.000000 19 O 2.885353 3.209776 2.444831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368674 0.7425324 0.6797469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1951857747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= 0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769316171027E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003001872 0.000297384 0.007187636 2 6 0.002998033 -0.000304400 0.007184543 3 6 0.000791733 -0.000573637 -0.000732683 4 6 -0.000589107 0.000167667 -0.003630499 5 6 -0.000586860 -0.000165326 -0.003632002 6 6 0.000797322 0.000571914 -0.000731982 7 6 0.003585520 0.001652455 0.009854117 8 6 0.003578077 -0.001663566 0.009845536 9 1 -0.000042678 -0.000045390 -0.000245525 10 1 -0.000139791 0.000005116 -0.000493140 11 1 -0.000139529 -0.000004611 -0.000493479 12 1 -0.000041938 0.000045280 -0.000245426 13 1 0.000363927 -0.000198011 0.001851605 14 1 -0.000072732 -0.001348838 0.000806442 15 16 -0.005791561 0.000008640 -0.014640660 16 1 -0.000072277 0.001348083 0.000807450 17 1 0.000363368 0.000196879 0.001851097 18 8 -0.004808069 0.000004155 -0.008385693 19 8 -0.003195309 0.000006206 -0.006157337 ------------------------------------------------------------------- Cartesian Forces: Max 0.014640660 RMS 0.003696888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003448028 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88389 # 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 -0.703057 0.711875 -0.566110 2 6 0 -0.702977 -0.711683 -0.566315 3 6 0 -1.819302 -1.413227 -0.117358 4 6 0 -2.911818 -0.698607 0.397488 5 6 0 -2.911917 0.698231 0.397664 6 6 0 -1.819496 1.413143 -0.116989 7 6 0 0.676272 1.264439 -0.737510 8 6 0 0.676383 -1.264095 -0.737919 9 1 0 -1.823649 -2.501211 -0.109578 10 1 0 -3.757081 -1.242129 0.818381 11 1 0 -3.757262 1.241523 0.818689 12 1 0 -1.824005 2.501124 -0.108926 13 1 0 0.790355 2.296528 -0.377288 14 1 0 0.991201 -1.304735 -1.797782 15 16 0 1.622090 0.000033 0.169328 16 1 0 0.991097 1.305453 -1.797353 17 1 0 0.790543 -2.296304 -0.378054 18 8 0 1.361219 -0.000221 1.592033 19 8 0 3.014398 0.000082 -0.209990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423558 0.000000 3 C 2.442016 1.392806 0.000000 4 C 2.792241 2.409994 1.403332 0.000000 5 C 2.410002 2.792227 2.432552 1.396837 0.000000 6 C 1.392811 2.442006 2.826370 2.432559 1.403336 7 C 1.495745 2.415924 3.712461 4.244545 3.805826 8 C 2.415953 1.495741 2.576000 3.805800 4.244546 9 H 3.433376 2.160307 1.088020 2.165782 3.417316 10 H 3.880981 3.395043 2.158674 1.089512 2.157846 11 H 3.395050 3.880968 3.417539 2.157843 1.089512 12 H 2.160313 3.433371 3.914363 3.417319 2.165781 13 H 2.185648 3.363793 4.543144 4.824645 4.106328 14 H 2.907618 2.176800 3.276358 4.518868 4.905730 15 S 2.540452 2.540402 3.731309 4.593090 4.593129 16 H 2.176799 2.907607 4.255814 4.905745 4.518887 17 H 3.363829 2.185650 2.767503 4.106286 4.824644 18 O 3.070162 3.070106 3.877411 4.491496 4.491553 19 O 3.801703 3.801638 5.036931 5.998103 5.998155 6 7 8 9 10 6 C 0.000000 7 C 2.576047 0.000000 8 C 3.712488 2.528534 0.000000 9 H 3.914363 4.563334 2.859270 0.000000 10 H 3.417547 5.325251 4.698740 2.486877 0.000000 11 H 2.158677 4.698777 5.325257 4.313768 2.483652 12 H 1.088020 2.859351 4.563381 5.002334 4.313771 13 H 2.767571 1.099083 3.580654 5.470191 5.884802 14 H 4.255813 2.797143 1.106377 3.493561 5.421662 15 S 3.731403 1.820893 1.820845 4.266980 5.558751 16 H 3.276379 1.106375 2.797146 5.026139 5.989778 17 H 4.543177 3.580664 1.099086 2.635918 4.819090 18 O 3.877538 2.737752 2.737710 4.392473 5.323333 19 O 5.037055 2.709929 2.709828 5.447315 6.960860 11 12 13 14 15 11 H 0.000000 12 H 2.486875 0.000000 13 H 4.819152 2.636049 0.000000 14 H 5.989762 5.026150 3.876499 0.000000 15 S 5.558812 4.267136 2.502891 2.443350 0.000000 16 H 5.421686 3.493596 1.743305 2.610188 2.443381 17 H 5.884806 5.470247 4.592832 1.743301 2.502850 18 O 5.323424 4.392680 3.078825 3.650961 1.446424 19 O 6.960944 5.447529 3.201253 2.883914 1.443054 16 17 18 19 16 H 0.000000 17 H 3.876504 0.000000 18 O 3.650988 3.078784 0.000000 19 O 2.884001 3.201119 2.445462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489812 0.7448532 0.6799835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4462680281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786742009409E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 0.002542744 0.000231770 0.006341919 2 6 0.002539603 -0.000238208 0.006339464 3 6 0.000612246 -0.000439838 -0.000353025 4 6 -0.000773638 0.000104377 -0.003574987 5 6 -0.000771464 -0.000101932 -0.003576166 6 6 0.000617484 0.000438205 -0.000352082 7 6 0.002100884 0.002678256 0.007932166 8 6 0.002096282 -0.002686130 0.007925879 9 1 -0.000035442 -0.000032981 -0.000197528 10 1 -0.000176483 0.000011079 -0.000526622 11 1 -0.000176215 -0.000010570 -0.000526906 12 1 -0.000034707 0.000032881 -0.000197395 13 1 0.000167350 -0.000112483 0.001570662 14 1 -0.000112128 -0.001251193 0.000711733 15 16 -0.002446142 0.000005016 -0.010901741 16 1 -0.000111828 0.001250684 0.000712564 17 1 0.000167038 0.000111591 0.001570245 18 8 -0.004195680 0.000003538 -0.006451718 19 8 -0.002009903 0.000005937 -0.006446458 ------------------------------------------------------------------- Cartesian Forces: Max 0.010901741 RMS 0.002991460 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 = 0.004194810 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24383 NET REACTION COORDINATE UP TO THIS POINT = 5.12773 # 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 -0.698950 0.712202 -0.555565 2 6 0 -0.698875 -0.712020 -0.555774 3 6 0 -1.818397 -1.413912 -0.117703 4 6 0 -2.913429 -0.698436 0.391189 5 6 0 -2.913524 0.698065 0.391363 6 6 0 -1.818582 1.413826 -0.117333 7 6 0 0.679092 1.269438 -0.724602 8 6 0 0.679196 -1.269106 -0.725020 9 1 0 -1.824350 -2.501880 -0.113135 10 1 0 -3.761258 -1.241907 0.807032 11 1 0 -3.761433 1.241312 0.807335 12 1 0 -1.824691 2.501791 -0.112480 13 1 0 0.792548 2.295978 -0.346219 14 1 0 0.988967 -1.329873 -1.785290 15 16 0 1.621264 0.000035 0.163026 16 1 0 0.988868 1.330583 -1.784846 17 1 0 0.792731 -2.295771 -0.346993 18 8 0 1.356207 -0.000216 1.584488 19 8 0 3.012344 0.000089 -0.218668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424221 0.000000 3 C 2.442385 1.392081 0.000000 4 C 2.791085 2.408562 1.403557 0.000000 5 C 2.408570 2.791071 2.432878 1.396501 0.000000 6 C 1.392085 2.442375 2.827738 2.432886 1.403560 7 C 1.496023 2.419394 3.715662 4.245435 3.805092 8 C 2.419418 1.496018 2.574447 3.805068 4.245434 9 H 3.434034 2.160144 1.087993 2.166297 3.417669 10 H 3.879812 3.393554 2.158571 1.089541 2.157528 11 H 3.393561 3.879798 3.417792 2.157525 1.089542 12 H 2.160149 3.434028 3.915711 3.417672 2.166297 13 H 2.185575 3.363972 4.542305 4.821260 4.102721 14 H 2.920848 2.177673 3.266374 4.512700 4.907115 15 S 2.531195 2.531154 3.729521 4.593839 4.593875 16 H 2.177673 2.920842 4.265250 4.907135 4.512718 17 H 3.364002 2.185577 2.765545 4.102683 4.821259 18 O 3.051399 3.051352 3.869638 4.487902 4.487955 19 O 3.793983 3.793927 5.034447 5.997886 5.997934 6 7 8 9 10 6 C 0.000000 7 C 2.574490 0.000000 8 C 3.715684 2.538544 0.000000 9 H 3.915712 4.567707 2.856900 0.000000 10 H 3.417800 5.326299 4.697399 2.487137 0.000000 11 H 2.158573 4.697433 5.326303 4.314052 2.483220 12 H 1.087993 2.856976 4.567747 5.003670 4.314055 13 H 2.765607 1.099923 3.586943 5.470093 5.880796 14 H 4.265243 2.824447 1.106265 3.476270 5.412255 15 S 3.729605 1.812996 1.812963 4.267095 5.561358 16 H 3.266391 1.106263 2.824448 5.039502 5.991597 17 H 4.542335 3.586951 1.099925 2.635580 4.814687 18 O 3.869754 2.720736 2.720708 4.388187 5.323033 19 O 5.034557 2.703938 2.703854 5.446521 6.962492 11 12 13 14 15 11 H 0.000000 12 H 2.487134 0.000000 13 H 4.814743 2.635703 0.000000 14 H 5.991577 5.039505 3.905931 0.000000 15 S 5.561415 4.267234 2.493483 2.442210 0.000000 16 H 5.412276 3.476298 1.743611 2.660456 2.442230 17 H 5.880803 5.470145 4.591749 1.743607 2.493454 18 O 5.323119 4.388377 3.052515 3.641189 1.445963 19 O 6.962569 5.446713 3.196071 2.883949 1.442495 16 17 18 19 16 H 0.000000 17 H 3.905936 0.000000 18 O 3.641206 3.052490 0.000000 19 O 2.884022 3.195954 2.448297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591717 0.7467817 0.6798387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6378580176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801469176820E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002045685 0.000173640 0.005488552 2 6 0.002043296 -0.000179332 0.005486818 3 6 0.000408436 -0.000308451 -0.000058490 4 6 -0.001011142 0.000065877 -0.003473253 5 6 -0.001009147 -0.000063424 -0.003474008 6 6 0.000413075 0.000307023 -0.000057390 7 6 0.001183236 0.002925913 0.006503007 8 6 0.001180715 -0.002931525 0.006498724 9 1 -0.000028044 -0.000021759 -0.000138300 10 1 -0.000203958 0.000013208 -0.000540095 11 1 -0.000203698 -0.000012721 -0.000540300 12 1 -0.000027355 0.000021674 -0.000138137 13 1 0.000049099 -0.000075537 0.001313269 14 1 -0.000136950 -0.001107039 0.000628691 15 16 -0.000223024 0.000002573 -0.008122435 16 1 -0.000136788 0.001106713 0.000629355 17 1 0.000048963 0.000074815 0.001312947 18 8 -0.003257249 0.000002868 -0.004873254 19 8 -0.001135151 0.000005485 -0.006445700 ------------------------------------------------------------------- Cartesian Forces: Max 0.008122435 RMS 0.002479768 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 = 0.005015949 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 5.37170 # 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 -0.695162 0.712475 -0.544927 2 6 0 -0.695091 -0.712304 -0.545139 3 6 0 -1.817771 -1.414462 -0.117589 4 6 0 -2.915830 -0.698297 0.384042 5 6 0 -2.915921 0.697931 0.384214 6 6 0 -1.817948 1.414373 -0.117216 7 6 0 0.680920 1.275246 -0.712052 8 6 0 0.681021 -1.274924 -0.712477 9 1 0 -1.825006 -2.502407 -0.115801 10 1 0 -3.766787 -1.241662 0.793645 11 1 0 -3.766956 1.241079 0.793944 12 1 0 -1.825330 2.502316 -0.115142 13 1 0 0.793017 2.295939 -0.315720 14 1 0 0.985962 -1.355422 -1.772572 15 16 0 1.621675 0.000036 0.157508 16 1 0 0.985867 1.356126 -1.772115 17 1 0 0.793199 -2.295748 -0.316502 18 8 0 1.351997 -0.000212 1.577845 19 8 0 3.011063 0.000097 -0.228653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424779 0.000000 3 C 2.442689 1.391487 0.000000 4 C 2.790095 2.407334 1.403659 0.000000 5 C 2.407340 2.790080 2.433093 1.396229 0.000000 6 C 1.391490 2.442679 2.828834 2.433101 1.403662 7 C 1.496076 2.423142 3.719055 4.246517 3.804255 8 C 2.423160 1.496071 2.572416 3.804233 4.246514 9 H 3.434554 2.159978 1.087971 2.166691 3.417934 10 H 3.878829 3.392327 2.158442 1.089564 2.157227 11 H 3.392333 3.878815 3.417910 2.157224 1.089564 12 H 2.159983 3.434548 3.916785 3.417938 2.166691 13 H 2.185079 3.364019 4.541205 4.817745 4.098751 14 H 2.934193 2.178562 3.256283 4.506305 4.908430 15 S 2.523631 2.523598 3.729112 4.596514 4.596546 16 H 2.178562 2.934194 4.274810 4.908452 4.506320 17 H 3.364045 2.185080 2.762860 4.098720 4.817747 18 O 3.033964 3.033925 3.862904 4.486294 4.486344 19 O 3.787296 3.787249 5.032987 5.999268 5.999310 6 7 8 9 10 6 C 0.000000 7 C 2.572455 0.000000 8 C 3.719072 2.550170 0.000000 9 H 3.916786 4.572290 2.853578 0.000000 10 H 3.417918 5.327668 4.696010 2.487385 0.000000 11 H 2.158444 4.696040 5.327671 4.314220 2.482741 12 H 1.087970 2.853645 4.572324 5.004722 4.314223 13 H 2.762916 1.100663 3.594582 5.469747 5.876830 14 H 4.274796 2.852748 1.106016 3.458613 5.402504 15 S 3.729186 1.807571 1.807548 4.268083 5.566149 16 H 3.256295 1.106015 2.852751 5.052985 5.993275 17 H 4.541233 3.594588 1.100664 2.634005 4.810093 18 O 3.863008 2.705691 2.705674 4.384377 5.325234 19 O 5.033085 2.699860 2.699789 5.446359 6.966084 11 12 13 14 15 11 H 0.000000 12 H 2.487382 0.000000 13 H 4.810140 2.634116 0.000000 14 H 5.993251 5.052978 3.935998 0.000000 15 S 5.566201 4.268206 2.486320 2.442664 0.000000 16 H 5.402520 3.458632 1.743997 2.711549 2.442678 17 H 5.876840 5.469795 4.591687 1.743993 2.486299 18 O 5.325316 4.384548 3.028260 3.632612 1.445712 19 O 6.966154 5.446530 3.193461 2.884814 1.442054 16 17 18 19 16 H 0.000000 17 H 3.936003 0.000000 18 O 3.632621 3.028248 0.000000 19 O 2.884876 3.193360 2.452741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680923 0.7482343 0.6793163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7771326664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000193 0.000000 0.000597 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814029316793E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.62D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001567018 0.000128017 0.004698810 2 6 0.001565308 -0.000132902 0.004697724 3 6 0.000196055 -0.000193529 0.000148306 4 6 -0.001255104 0.000042808 -0.003347529 5 6 -0.001253353 -0.000040439 -0.003347840 6 6 0.000199969 0.000192354 0.000149467 7 6 0.000657412 0.002690729 0.005439023 8 6 0.000656199 -0.002694937 0.005436274 9 1 -0.000022717 -0.000012980 -0.000078588 10 1 -0.000221313 0.000012957 -0.000536927 11 1 -0.000221070 -0.000012512 -0.000537040 12 1 -0.000022108 0.000012910 -0.000078411 13 1 -0.000008217 -0.000067305 0.001087704 14 1 -0.000144726 -0.000937957 0.000556052 15 16 0.001119507 0.000001213 -0.006085169 16 1 -0.000144665 0.000937730 0.000556566 17 1 -0.000008250 0.000066707 0.001087479 18 8 -0.002100220 0.000002213 -0.003625422 19 8 -0.000559723 0.000004920 -0.006220480 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220480 RMS 0.002092919 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 = 0.005770023 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61574 # 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 -0.691850 0.712698 -0.534318 2 6 0 -0.691782 -0.712538 -0.534532 3 6 0 -1.817547 -1.414857 -0.117056 4 6 0 -2.919196 -0.698178 0.376022 5 6 0 -2.919283 0.697817 0.376195 6 6 0 -1.817715 1.414765 -0.116680 7 6 0 0.682074 1.281145 -0.699702 8 6 0 0.682173 -1.280833 -0.700133 9 1 0 -1.825659 -2.502783 -0.117291 10 1 0 -3.773706 -1.241441 0.778341 11 1 0 -3.773868 1.240870 0.778638 12 1 0 -1.825967 2.502690 -0.116626 13 1 0 0.792494 2.295896 -0.286195 14 1 0 0.982394 -1.380274 -1.759655 15 16 0 1.623088 0.000037 0.152685 16 1 0 0.982299 1.380972 -1.759185 17 1 0 0.792675 -2.295720 -0.286982 18 8 0 1.349315 -0.000209 1.572138 19 8 0 3.010397 0.000106 -0.239751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425237 0.000000 3 C 2.442907 1.391001 0.000000 4 C 2.789330 2.406385 1.403704 0.000000 5 C 2.406390 2.789316 2.433210 1.395994 0.000000 6 C 1.391004 2.442897 2.829622 2.433217 1.403707 7 C 1.496045 2.426837 3.722366 4.247828 3.803629 8 C 2.426849 1.496040 2.570319 3.803611 4.247825 9 H 3.434931 2.159801 1.087956 2.166975 3.418096 10 H 3.878089 3.391405 2.158325 1.089579 2.156961 11 H 3.391409 3.878076 3.417945 2.156958 1.089579 12 H 2.159805 3.434925 3.917556 3.418099 2.166975 13 H 2.184343 3.363840 4.539890 4.814524 4.095107 14 H 2.947045 2.179372 3.246382 4.499864 4.909521 15 S 2.517696 2.517668 3.729967 4.601057 4.601085 16 H 2.179373 2.947051 4.283969 4.909546 4.499877 17 H 3.363863 2.184344 2.760082 4.095083 4.814530 18 O 3.018567 3.018535 3.857930 4.487543 4.487589 19 O 3.781691 3.781652 5.032516 6.002237 6.002274 6 7 8 9 10 6 C 0.000000 7 C 2.570352 0.000000 8 C 3.722379 2.561978 0.000000 9 H 3.917556 4.576684 2.849927 0.000000 10 H 3.417952 5.329355 4.694922 2.487574 0.000000 11 H 2.158326 4.694947 5.329357 4.314295 2.482311 12 H 1.087956 2.849985 4.576711 5.005472 4.314298 13 H 2.760129 1.101317 3.602291 5.469055 5.873343 14 H 4.283949 2.880424 1.105716 3.441300 5.392697 15 S 3.730031 1.803693 1.803676 4.269759 5.572979 16 H 3.246389 1.105715 2.880429 5.065965 5.994637 17 H 4.539916 3.602296 1.101318 2.631984 4.806064 18 O 3.858023 2.692274 2.692265 4.381496 5.330677 19 O 5.032601 2.696981 2.696921 5.446731 6.971513 11 12 13 14 15 11 H 0.000000 12 H 2.487570 0.000000 13 H 4.806101 2.632081 0.000000 14 H 5.994610 5.065949 3.965018 0.000000 15 S 5.573026 4.269868 2.480618 2.443929 0.000000 16 H 5.392709 3.441309 1.744366 2.761246 2.443940 17 H 5.873358 5.469099 4.591616 1.744363 2.480604 18 O 5.330753 4.381648 3.005919 3.624921 1.445613 19 O 6.971575 5.446880 3.192476 2.885889 1.441746 16 17 18 19 16 H 0.000000 17 H 3.965023 0.000000 18 O 3.624925 3.005919 0.000000 19 O 2.885941 3.192388 2.458075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763470 0.7491564 0.6784275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8720613754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824793057701E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001140368 0.000094935 0.004013529 2 6 0.001139202 -0.000099030 0.004012923 3 6 -0.000008560 -0.000102024 0.000275536 4 6 -0.001466079 0.000028602 -0.003212956 5 6 -0.001464582 -0.000026393 -0.003212873 6 6 -0.000005375 0.000101105 0.000276679 7 6 0.000355314 0.002245982 0.004611658 8 6 0.000354833 -0.002249340 0.004610017 9 1 -0.000021026 -0.000006637 -0.000027848 10 1 -0.000229476 0.000011761 -0.000522817 11 1 -0.000229256 -0.000011366 -0.000522845 12 1 -0.000020511 0.000006580 -0.000027672 13 1 -0.000029413 -0.000069757 0.000893923 14 1 -0.000141037 -0.000766658 0.000489734 15 16 0.001863692 0.000000581 -0.004560028 16 1 -0.000141032 0.000766465 0.000490119 17 1 -0.000029399 0.000069262 0.000893796 18 8 -0.000849071 0.000001621 -0.002624757 19 8 -0.000218593 0.000004313 -0.005856118 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856118 RMS 0.001791785 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 = 0.006346446 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 5.85978 # 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 -0.689124 0.712879 -0.523807 2 6 0 -0.689059 -0.712729 -0.524022 3 6 0 -1.817830 -1.415101 -0.116184 4 6 0 -2.923614 -0.698069 0.367124 5 6 0 -2.923697 0.697714 0.367297 6 6 0 -1.817989 1.415007 -0.115805 7 6 0 0.682738 1.286654 -0.687522 8 6 0 0.682836 -1.286350 -0.687956 9 1 0 -1.826411 -2.503017 -0.117550 10 1 0 -3.781976 -1.241272 0.761265 11 1 0 -3.782132 1.240713 0.761562 12 1 0 -1.826703 2.502922 -0.116880 13 1 0 0.791492 2.295566 -0.258061 14 1 0 0.978428 -1.403524 -1.746662 15 16 0 1.625291 0.000038 0.148523 16 1 0 0.978334 1.404217 -1.746182 17 1 0 0.791674 -2.295406 -0.258852 18 8 0 1.348862 -0.000206 1.567452 19 8 0 3.010167 0.000114 -0.251748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425608 0.000000 3 C 2.443037 1.390604 0.000000 4 C 2.788812 2.405741 1.403738 0.000000 5 C 2.405746 2.788800 2.433246 1.395783 0.000000 6 C 1.390607 2.443028 2.830108 2.433252 1.403740 7 C 1.496003 2.430245 3.725419 4.249373 3.803402 8 C 2.430254 1.495999 2.568429 3.803387 4.249371 9 H 3.435179 2.159611 1.087951 2.167164 3.418156 10 H 3.877609 3.390790 2.158242 1.089589 2.156738 11 H 3.390794 3.877598 3.417934 2.156736 1.089589 12 H 2.159614 3.435173 3.918033 3.418160 2.167164 13 H 2.183516 3.363422 4.538473 4.811935 4.092289 14 H 2.958929 2.180036 3.236920 4.493516 4.910255 15 S 2.513302 2.513279 3.731992 4.607350 4.607375 16 H 2.180038 2.958942 4.292316 4.910281 4.493527 17 H 3.363441 2.183518 2.757680 4.092272 4.811945 18 O 3.005867 3.005840 3.855450 4.492421 4.492463 19 O 3.777142 3.777109 5.032967 6.006681 6.006713 6 7 8 9 10 6 C 0.000000 7 C 2.568457 0.000000 8 C 3.725428 2.573004 0.000000 9 H 3.918034 4.580645 2.846395 0.000000 10 H 3.417940 5.331329 4.694340 2.487680 0.000000 11 H 2.158242 4.694361 5.331331 4.314302 2.481985 12 H 1.087951 2.846443 4.580666 5.005940 4.314304 13 H 2.757718 1.101893 3.609258 5.468049 5.870678 14 H 4.292291 2.906246 1.105423 3.424911 5.383073 15 S 3.732049 1.800766 1.800753 4.272040 5.581653 16 H 3.236922 1.105423 2.906254 5.077944 5.995537 17 H 4.538499 3.609263 1.101894 2.630102 4.803136 18 O 3.855532 2.680417 2.680415 4.380143 5.340008 19 O 5.033040 2.694811 2.694761 5.447583 6.978570 11 12 13 14 15 11 H 0.000000 12 H 2.487677 0.000000 13 H 4.803164 2.630185 0.000000 14 H 5.995508 5.077920 3.991760 0.000000 15 S 5.581695 4.272135 2.475881 2.445433 0.000000 16 H 5.383080 3.424911 1.744682 2.807741 2.445441 17 H 5.870697 5.468090 4.590973 1.744680 2.475871 18 O 5.340078 4.380279 2.985587 3.617993 1.445605 19 O 6.978625 5.447711 3.192438 2.886681 1.441561 16 17 18 19 16 H 0.000000 17 H 3.991767 0.000000 18 O 3.617992 2.985597 0.000000 19 O 2.886726 3.192362 2.463620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842693 0.7495100 0.6771872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9273682516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000305 0.000000 0.000527 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834087962953E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000781229 0.000071254 0.003447383 2 6 0.000780445 -0.000074632 0.003447084 3 6 -0.000192839 -0.000035621 0.000335605 4 6 -0.001620152 0.000019007 -0.003077256 5 6 -0.001618897 -0.000017009 -0.003076880 6 6 -0.000190311 0.000034917 0.000336681 7 6 0.000165569 0.001768137 0.003943251 8 6 0.000165448 -0.001770935 0.003942394 9 1 -0.000023236 -0.000002182 0.000008495 10 1 -0.000230114 0.000010573 -0.000502934 11 1 -0.000229921 -0.000010229 -0.000502894 12 1 -0.000022816 0.000002135 0.000008660 13 1 -0.000033819 -0.000071606 0.000730584 14 1 -0.000132125 -0.000609861 0.000427164 15 16 0.002231833 0.000000343 -0.003386739 16 1 -0.000132149 0.000609667 0.000427434 17 1 -0.000033792 0.000071205 0.000730543 18 8 0.000377048 0.000001121 -0.001806277 19 8 -0.000041401 0.000003716 -0.005432297 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432297 RMS 0.001562134 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 = 0.006618994 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10376 # 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 -0.687051 0.713020 -0.513463 2 6 0 -0.686988 -0.712880 -0.513679 3 6 0 -1.818688 -1.415214 -0.115094 4 6 0 -2.929044 -0.697968 0.357422 5 6 0 -2.929123 0.697620 0.357596 6 6 0 -1.818840 1.415118 -0.114712 7 6 0 0.682990 1.291492 -0.675606 8 6 0 0.683088 -1.291197 -0.676042 9 1 0 -1.827397 -2.503133 -0.116760 10 1 0 -3.791441 -1.241162 0.742682 11 1 0 -3.791589 1.240615 0.742981 12 1 0 -1.827675 2.503036 -0.116084 13 1 0 0.790296 2.294879 -0.231797 14 1 0 0.974179 -1.424479 -1.733828 15 16 0 1.628092 0.000038 0.145034 16 1 0 0.974084 1.425166 -1.733340 17 1 0 0.790479 -2.294732 -0.232590 18 8 0 1.351172 -0.000204 1.563903 19 8 0 3.010201 0.000123 -0.264390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425900 0.000000 3 C 2.443088 1.390283 0.000000 4 C 2.788523 2.405380 1.403781 0.000000 5 C 2.405384 2.788512 2.433221 1.395588 0.000000 6 C 1.390285 2.443080 2.830332 2.433227 1.403783 7 C 1.495972 2.433222 3.728113 4.251104 3.803624 8 C 2.433228 1.495968 2.566891 3.803612 4.251102 9 H 3.435317 2.159417 1.087955 2.167278 3.418132 10 H 3.877365 3.390450 2.158200 1.089593 2.156561 11 H 3.390453 3.877356 3.417903 2.156559 1.089593 12 H 2.159419 3.435312 3.918260 3.418135 2.167277 13 H 2.182697 3.362803 4.537092 4.810177 4.090562 14 H 2.969491 2.180507 3.228079 4.487348 4.910512 15 S 2.510349 2.510330 3.735090 4.615172 4.615194 16 H 2.180509 2.969507 4.299541 4.910538 4.487356 17 H 3.362820 2.182700 2.755923 4.090552 4.810190 18 O 2.996413 2.996390 3.856073 4.501413 4.501451 19 O 3.773583 3.773556 5.034246 6.012371 6.012398 6 7 8 9 10 6 C 0.000000 7 C 2.566913 0.000000 8 C 3.728120 2.582689 0.000000 9 H 3.918261 4.584052 2.843259 0.000000 10 H 3.417909 5.333517 4.694325 2.487706 0.000000 11 H 2.158200 4.694341 5.333520 4.314262 2.481777 12 H 1.087955 2.843298 4.584069 5.006169 4.314264 13 H 2.755953 1.102391 3.615078 5.466852 5.869029 14 H 4.299512 2.929356 1.105173 3.409872 5.373810 15 S 3.735139 1.798478 1.798468 4.274905 5.591878 16 H 3.228077 1.105173 2.929366 5.088532 5.995850 17 H 4.537117 3.615083 1.102391 2.628711 4.801578 18 O 3.856146 2.670271 2.670273 4.380934 5.353583 19 O 5.034307 2.693073 2.693031 5.448893 6.986938 11 12 13 14 15 11 H 0.000000 12 H 2.487702 0.000000 13 H 4.801597 2.628781 0.000000 14 H 5.995820 5.088502 4.015412 0.000000 15 S 5.591916 4.274987 2.471882 2.446829 0.000000 16 H 5.373813 3.409864 1.744939 2.849645 2.446836 17 H 5.869052 5.466890 4.589612 1.744936 2.471875 18 O 5.353647 4.381054 2.967580 3.611885 1.445640 19 O 6.986985 5.449001 3.192953 2.886888 1.441475 16 17 18 19 16 H 0.000000 17 H 4.015421 0.000000 18 O 3.611882 2.967596 0.000000 19 O 2.886925 3.192888 2.468812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919243 0.7492863 0.6756254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9455192813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842240092750E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493155 0.000053623 0.002996907 2 6 0.000492628 -0.000056382 0.002996779 3 6 -0.000348731 0.000007785 0.000342933 4 6 -0.001710630 0.000011736 -0.002943937 5 6 -0.001709582 -0.000009970 -0.002943381 6 6 -0.000346742 -0.000008317 0.000343924 7 6 0.000031923 0.001344226 0.003401899 8 6 0.000031957 -0.001346609 0.003401587 9 1 -0.000028393 0.000000892 0.000029628 10 1 -0.000225192 0.000009740 -0.000480628 11 1 -0.000225027 -0.000009443 -0.000480540 12 1 -0.000028056 -0.000000932 0.000029780 13 1 -0.000032333 -0.000068652 0.000597298 14 1 -0.000121873 -0.000477098 0.000368792 15 16 0.002375179 0.000000263 -0.002473208 16 1 -0.000121905 0.000476897 0.000368964 17 1 -0.000032311 0.000068337 0.000597326 18 8 0.001477737 0.000000733 -0.001141754 19 8 0.000028197 0.000003171 -0.005012368 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012368 RMS 0.001397343 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 = 0.006473590 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24394 NET REACTION COORDINATE UP TO THIS POINT = 6.34770 # 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 -0.685643 0.713124 -0.503376 2 6 0 -0.685582 -0.712994 -0.503593 3 6 0 -1.820133 -1.415227 -0.113931 4 6 0 -2.935312 -0.697876 0.347093 5 6 0 -2.935388 0.697534 0.347270 6 6 0 -1.820279 1.415130 -0.113545 7 6 0 0.682864 1.295544 -0.664094 8 6 0 0.682962 -1.295257 -0.664531 9 1 0 -1.828732 -2.503158 -0.115272 10 1 0 -3.801803 -1.241104 0.723007 11 1 0 -3.801945 1.240569 0.723311 12 1 0 -1.828997 2.503060 -0.114590 13 1 0 0.789032 2.293892 -0.207782 14 1 0 0.969740 -1.442738 -1.721413 15 16 0 1.631303 0.000038 0.142231 16 1 0 0.969643 1.443417 -1.720920 17 1 0 0.789216 -2.293758 -0.208573 18 8 0 1.356450 -0.000202 1.561551 19 8 0 3.010339 0.000131 -0.277395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426118 0.000000 3 C 2.443075 1.390026 0.000000 4 C 2.788410 2.405240 1.403838 0.000000 5 C 2.405243 2.788401 2.433158 1.395410 0.000000 6 C 1.390028 2.443068 2.830357 2.433163 1.403839 7 C 1.495946 2.435699 3.730409 4.252931 3.804238 8 C 2.435703 1.495943 2.565743 3.804229 4.252930 9 H 3.435368 2.159230 1.087966 2.167336 3.418049 10 H 3.877303 3.390321 2.158194 1.089594 2.156425 11 H 3.390324 3.877295 3.417866 2.156423 1.089594 12 H 2.159232 3.435363 3.918297 3.418052 2.167335 13 H 2.181942 3.362046 4.535870 4.809294 4.089957 14 H 2.978531 2.180758 3.219960 4.481402 4.910217 15 S 2.508694 2.508677 3.739119 4.624179 4.624199 16 H 2.180760 2.978551 4.305474 4.910243 4.481409 17 H 3.362062 2.181945 2.754900 4.089953 4.809310 18 O 2.990469 2.990449 3.860080 4.514519 4.514553 19 O 3.770904 3.770882 5.036211 6.018967 6.018991 6 7 8 9 10 6 C 0.000000 7 C 2.565761 0.000000 8 C 3.730415 2.590801 0.000000 9 H 3.918298 4.586879 2.840655 0.000000 10 H 3.417870 5.335810 4.694818 2.487670 0.000000 11 H 2.158194 4.694830 5.335814 4.314195 2.481673 12 H 1.087966 2.840686 4.586893 5.006218 4.314197 13 H 2.754924 1.102811 3.619649 5.465615 5.868418 14 H 4.305444 2.949307 1.104985 3.396414 5.365022 15 S 3.739161 1.796672 1.796665 4.278335 5.603247 16 H 3.219956 1.104984 2.949318 5.097496 5.995509 17 H 4.535895 3.619654 1.102811 2.627967 4.801393 18 O 3.860145 2.661986 2.661990 4.384280 5.371272 19 O 5.036262 2.691612 2.691577 5.450629 6.996195 11 12 13 14 15 11 H 0.000000 12 H 2.487666 0.000000 13 H 4.801405 2.628025 0.000000 14 H 5.995480 5.097463 4.035609 0.000000 15 S 5.603281 4.278406 2.468541 2.447946 0.000000 16 H 5.365022 3.396399 1.745141 2.886155 2.447952 17 H 5.868444 5.465650 4.587650 1.745138 2.468537 18 O 5.371331 4.384386 2.952181 3.606703 1.445688 19 O 6.996235 5.450719 3.193805 2.886366 1.441466 16 17 18 19 16 H 0.000000 17 H 4.035619 0.000000 18 O 3.606699 2.952201 0.000000 19 O 2.886396 3.193751 2.473271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992256 0.7485248 0.6737979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9294935858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000377 0.000000 0.000410 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849558025821E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272117 0.000039896 0.002647185 2 6 0.000271758 -0.000042140 0.002647136 3 6 -0.000472355 0.000032930 0.000313451 4 6 -0.001744643 0.000005956 -0.002815136 5 6 -0.001743771 -0.000004424 -0.002814500 6 6 -0.000470788 -0.000033329 0.000314355 7 6 -0.000067748 0.001004172 0.002975852 8 6 -0.000067663 -0.001006223 0.002975905 9 1 -0.000034914 0.000002888 0.000038205 10 1 -0.000216808 0.000009187 -0.000457649 11 1 -0.000216674 -0.000008928 -0.000457540 12 1 -0.000034649 -0.000002924 0.000038341 13 1 -0.000029751 -0.000061728 0.000493173 14 1 -0.000112012 -0.000371746 0.000317230 15 16 0.002391934 0.000000238 -0.001766935 16 1 -0.000112046 0.000371539 0.000317327 17 1 -0.000029741 0.000061488 0.000493248 18 8 0.002386353 0.000000460 -0.000621810 19 8 0.000031404 0.000002688 -0.004637840 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637840 RMS 0.001287150 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 = 0.005936854 at pt 47 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59167 # 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 -0.684849 0.713194 -0.493624 2 6 0 -0.684789 -0.713072 -0.493840 3 6 0 -1.822110 -1.415175 -0.112832 4 6 0 -2.942165 -0.697795 0.336372 5 6 0 -2.942238 0.697458 0.336552 6 6 0 -1.822250 1.415077 -0.112443 7 6 0 0.682400 1.298824 -0.653075 8 6 0 0.682499 -1.298545 -0.653510 9 1 0 -1.830472 -2.503123 -0.113479 10 1 0 -3.812694 -1.241085 0.702733 11 1 0 -3.812830 1.240561 0.703042 12 1 0 -1.830726 2.503023 -0.112790 13 1 0 0.787742 2.292707 -0.186107 14 1 0 0.965205 -1.458282 -1.709583 15 16 0 1.634754 0.000039 0.140085 16 1 0 0.965107 1.458952 -1.709087 17 1 0 0.787927 -2.292583 -0.186894 18 8 0 1.364513 -0.000201 1.560332 19 8 0 3.010451 0.000138 -0.290514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426266 0.000000 3 C 2.443015 1.389826 0.000000 4 C 2.788415 2.405250 1.403902 0.000000 5 C 2.405253 2.788408 2.433074 1.395253 0.000000 6 C 1.389827 2.443009 2.830252 2.433078 1.403903 7 C 1.495914 2.437681 3.732322 4.254758 3.805128 8 C 2.437683 1.495911 2.564956 3.805122 4.254757 9 H 3.435354 2.159062 1.087980 2.167357 3.417933 10 H 3.877357 3.390336 2.158212 1.089590 2.156324 11 H 3.390338 3.877350 3.417828 2.156323 1.089590 12 H 2.159063 3.435351 3.918208 3.417935 2.167356 13 H 2.181273 3.361213 4.534875 4.809188 4.090323 14 H 2.986059 2.180791 3.212568 4.475691 4.909378 15 S 2.508134 2.508120 3.743889 4.633971 4.633988 16 H 2.180793 2.986079 4.310129 4.909402 4.475696 17 H 3.361228 2.181276 2.754564 4.090323 4.809206 18 O 2.987901 2.987883 3.867324 4.531245 4.531276 19 O 3.768945 3.768927 5.038683 6.026087 6.026107 6 7 8 9 10 6 C 0.000000 7 C 2.564970 0.000000 8 C 3.732326 2.597369 0.000000 9 H 3.918208 4.589171 2.838603 0.000000 10 H 3.417832 5.338092 4.695685 2.487598 0.000000 11 H 2.158212 4.695694 5.338096 4.314118 2.481646 12 H 1.087980 2.838627 4.589182 5.006147 4.314120 13 H 2.754582 1.103159 3.623069 5.464459 5.868709 14 H 4.310099 2.966113 1.104866 3.384531 5.356749 15 S 3.743926 1.795250 1.795244 4.282278 5.615306 16 H 3.212562 1.104865 2.966125 5.104828 5.994536 17 H 4.534899 3.623074 1.103158 2.627876 4.802374 18 O 3.867382 2.655544 2.655548 4.390238 5.392471 19 O 5.038726 2.690327 2.690298 5.452723 7.005890 11 12 13 14 15 11 H 0.000000 12 H 2.487596 0.000000 13 H 4.802381 2.627924 0.000000 14 H 5.994508 5.104793 4.052455 0.000000 15 S 5.615335 4.282339 2.465798 2.448728 0.000000 16 H 5.356747 3.384513 1.745301 2.917234 2.448733 17 H 5.868735 5.464492 4.585290 1.745299 2.465795 18 O 5.392524 4.390332 2.939412 3.602470 1.445729 19 O 7.005924 5.452799 3.194872 2.885096 1.441512 16 17 18 19 16 H 0.000000 17 H 4.052466 0.000000 18 O 3.602465 2.939432 0.000000 19 O 2.885121 3.194827 2.476842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060694 0.7473131 0.6717785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8842913405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000399 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) = -0.856297766304E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-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 0.000109152 0.000029044 0.002378059 2 6 0.000108891 -0.000030879 0.002378046 3 6 -0.000563829 0.000045609 0.000262729 4 6 -0.001736274 0.000001577 -0.002692701 5 6 -0.001735553 -0.000000249 -0.002692052 6 6 -0.000562588 -0.000045915 0.000263558 7 6 -0.000141396 0.000748341 0.002653108 8 6 -0.000141310 -0.000750119 0.002653386 9 1 -0.000041320 0.000004016 0.000038333 10 1 -0.000206781 0.000008710 -0.000434956 11 1 -0.000206671 -0.000008486 -0.000434840 12 1 -0.000041110 -0.000004046 0.000038455 13 1 -0.000027742 -0.000053655 0.000415263 14 1 -0.000103155 -0.000292534 0.000275095 15 16 0.002343243 0.000000222 -0.001229790 16 1 -0.000103187 0.000292329 0.000275138 17 1 -0.000027741 0.000053470 0.000415368 18 8 0.003080140 0.000000286 -0.000235568 19 8 -0.000002770 0.000002278 -0.004326631 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326631 RMS 0.001216203 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 = 0.005227143 at pt 47 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 6.83571 # 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 -0.684571 0.713234 -0.484243 2 6 0 -0.684512 -0.713118 -0.484460 3 6 0 -1.824524 -1.415085 -0.111897 4 6 0 -2.949349 -0.697725 0.325472 5 6 0 -2.949419 0.697393 0.325654 6 6 0 -1.824660 1.414986 -0.111504 7 6 0 0.681655 1.301439 -0.642540 8 6 0 0.681754 -1.301166 -0.642974 9 1 0 -1.832606 -2.503051 -0.111699 10 1 0 -3.823782 -1.241092 0.682283 11 1 0 -3.823912 1.240577 0.682597 12 1 0 -1.832850 2.502950 -0.111005 13 1 0 0.786427 2.291410 -0.166541 14 1 0 0.960663 -1.471431 -1.698354 15 16 0 1.638314 0.000039 0.138519 16 1 0 0.960563 1.472091 -1.697856 17 1 0 0.786612 -2.291294 -0.167322 18 8 0 1.374909 -0.000200 1.560073 19 8 0 3.010442 0.000144 -0.303593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426352 0.000000 3 C 2.442924 1.389672 0.000000 4 C 2.788487 2.405351 1.403969 0.000000 5 C 2.405352 2.788482 2.432983 1.395118 0.000000 6 C 1.389673 2.442920 2.830071 2.432986 1.403970 7 C 1.495867 2.439230 3.733902 4.256512 3.806175 8 C 2.439231 1.495864 2.564459 3.806171 4.256512 9 H 3.435296 2.158919 1.087995 2.167356 3.417805 10 H 3.877476 3.390436 2.158246 1.089585 2.156251 11 H 3.390438 3.877471 3.417794 2.156250 1.089585 12 H 2.158920 3.435293 3.918044 3.417806 2.167356 13 H 2.180690 3.360345 4.534110 4.809680 4.091417 14 H 2.992260 2.180637 3.205821 4.470199 4.908069 15 S 2.508441 2.508429 3.749204 4.644187 4.644202 16 H 2.180639 2.992280 4.313672 4.908092 4.470203 17 H 3.360358 2.180693 2.754786 4.091419 4.809699 18 O 2.988256 2.988240 3.877338 4.550822 4.550850 19 O 3.767526 3.767511 5.041480 6.033394 6.033411 6 7 8 9 10 6 C 0.000000 7 C 2.564469 0.000000 8 C 3.733905 2.602606 0.000000 9 H 3.918044 4.591018 2.837038 0.000000 10 H 3.417797 5.340279 4.696783 2.487514 0.000000 11 H 2.158246 4.696789 5.340283 4.314041 2.481669 12 H 1.087995 2.837057 4.591026 5.006000 4.314042 13 H 2.754800 1.103446 3.625541 5.463441 5.869676 14 H 4.313642 2.980167 1.104810 3.374028 5.348962 15 S 3.749236 1.794127 1.794122 4.286648 5.627662 16 H 3.205813 1.104810 2.980179 5.110718 5.993028 17 H 4.534133 3.625546 1.103446 2.628353 4.804215 18 O 3.877391 2.650730 2.650734 4.398549 5.416338 19 O 5.041516 2.689145 2.689122 5.455082 7.015642 11 12 13 14 15 11 H 0.000000 12 H 2.487512 0.000000 13 H 4.804218 2.628393 0.000000 14 H 5.993002 5.110684 4.066420 0.000000 15 S 5.627687 4.286701 2.463565 2.449191 0.000000 16 H 5.348959 3.374007 1.745432 2.943522 2.449195 17 H 5.869702 5.463472 4.582704 1.745430 2.463563 18 O 5.416385 4.398634 2.928990 3.599092 1.445752 19 O 7.015671 5.455145 3.196079 2.883138 1.441596 16 17 18 19 16 H 0.000000 17 H 4.066431 0.000000 18 O 3.599087 2.929010 0.000000 19 O 2.883158 3.196041 2.479560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4124094 0.7457612 0.6696403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8162973662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000412 0.000000 0.000280 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862641692879E-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=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007100 0.000020491 0.002169299 2 6 -0.000007298 -0.000022015 0.002169302 3 6 -0.000626651 0.000050996 0.000203642 4 6 -0.001699769 -0.000001645 -0.002578106 5 6 -0.001699172 0.000002802 -0.002577481 6 6 -0.000625656 -0.000051231 0.000204400 7 6 -0.000193750 0.000564249 0.002416027 8 6 -0.000193679 -0.000565806 0.002416429 9 1 -0.000046698 0.000004527 0.000033799 10 1 -0.000196277 0.000008194 -0.000413219 11 1 -0.000196187 -0.000007998 -0.000413105 12 1 -0.000046530 -0.000004552 0.000033912 13 1 -0.000026638 -0.000046643 0.000358878 14 1 -0.000095423 -0.000235362 0.000243161 15 16 0.002264782 0.000000204 -0.000828666 16 1 -0.000095451 0.000235165 0.000243170 17 1 -0.000026645 0.000046497 0.000358996 18 8 0.003573918 0.000000188 0.000037213 19 8 -0.000055777 0.000001937 -0.004077653 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077653 RMS 0.001169031 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 = 0.004586103 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 7.07985 # 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 -0.684699 0.713247 -0.475227 2 6 0 -0.684640 -0.713137 -0.475444 3 6 0 -1.827271 -1.414975 -0.111174 4 6 0 -2.956671 -0.697667 0.314539 5 6 0 -2.956739 0.697339 0.314723 6 6 0 -1.827403 1.414874 -0.110778 7 6 0 0.680691 1.303531 -0.632407 8 6 0 0.680790 -1.303264 -0.632839 9 1 0 -1.835082 -2.502956 -0.110130 10 1 0 -3.834827 -1.241114 0.661938 11 1 0 -3.834952 1.240608 0.662258 12 1 0 -1.835319 2.502855 -0.109431 13 1 0 0.785073 2.290049 -0.148661 14 1 0 0.956179 -1.482675 -1.687625 15 16 0 1.641898 0.000039 0.137432 16 1 0 0.956078 1.483326 -1.687127 17 1 0 0.785257 -2.289942 -0.149437 18 8 0 1.387113 -0.000200 1.560560 19 8 0 3.010254 0.000150 -0.316565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426385 0.000000 3 C 2.442813 1.389559 0.000000 4 C 2.788595 2.405500 1.404032 0.000000 5 C 2.405502 2.788591 2.432891 1.395006 0.000000 6 C 1.389559 2.442810 2.829850 2.432893 1.404033 7 C 1.495804 2.440434 3.735215 4.258156 3.807285 8 C 2.440435 1.495802 2.564174 3.807282 4.258157 9 H 3.435207 2.158801 1.088010 2.167343 3.417676 10 H 3.877626 3.390586 2.158289 1.089578 2.156200 11 H 3.390587 3.877622 3.417763 2.156199 1.089578 12 H 2.158802 3.435204 3.917838 3.417677 2.167343 13 H 2.180178 3.359460 4.533536 4.810576 4.092994 14 H 2.997410 2.180336 3.199591 4.464896 4.906403 15 S 2.509396 2.509386 3.754891 4.654567 4.654580 16 H 2.180338 2.997430 4.316343 4.906424 4.464898 17 H 3.359472 2.180181 2.755419 4.092998 4.810595 18 O 2.990959 2.990945 3.889543 4.572470 4.572495 19 O 3.766478 3.766466 5.044444 6.040648 6.040662 6 7 8 9 10 6 C 0.000000 7 C 2.564182 0.000000 8 C 3.735218 2.606795 0.000000 9 H 3.917838 4.592519 2.835860 0.000000 10 H 3.417765 5.342326 4.697990 2.487431 0.000000 11 H 2.158289 4.697994 5.342330 4.313970 2.481722 12 H 1.088010 2.835875 4.592526 5.005811 4.313971 13 H 2.755430 1.103687 3.627286 5.462564 5.871087 14 H 4.316314 2.992043 1.104808 3.364611 5.341586 15 S 3.754919 1.793226 1.793222 4.291348 5.640043 16 H 3.199583 1.104808 2.992055 5.115462 5.991115 17 H 4.533558 3.627290 1.103686 2.629277 4.806614 18 O 3.889590 2.647234 2.647237 4.408802 5.442062 19 O 5.044473 2.688014 2.687995 5.457604 7.025193 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 4.806615 2.629311 0.000000 14 H 5.991091 5.115428 4.078129 0.000000 15 S 5.640066 4.291394 2.461736 2.449385 0.000000 16 H 5.341582 3.364589 1.745543 2.966002 2.449389 17 H 5.871112 5.462592 4.579991 1.745542 2.461735 18 O 5.442105 4.408879 2.920468 3.596407 1.445755 19 O 7.025217 5.457656 3.197383 2.880590 1.441704 16 17 18 19 16 H 0.000000 17 H 4.078140 0.000000 18 O 3.596402 2.920485 0.000000 19 O 2.880605 3.197352 2.481569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182624 0.7439736 0.6674411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7317914241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868703468741E-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=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087982 0.000013868 0.002004165 2 6 -0.000088137 -0.000015153 0.002004170 3 6 -0.000665957 0.000052682 0.000144754 4 6 -0.001646219 -0.000003979 -0.002472018 5 6 -0.001645723 0.000004998 -0.002471436 6 6 -0.000665148 -0.000052867 0.000145450 7 6 -0.000229311 0.000435733 0.002244597 8 6 -0.000229258 -0.000437113 0.002245054 9 1 -0.000050705 0.000004674 0.000027296 10 1 -0.000185829 0.000007646 -0.000392895 11 1 -0.000185756 -0.000007473 -0.000392789 12 1 -0.000050570 -0.000004694 0.000027399 13 1 -0.000026301 -0.000041500 0.000318952 14 1 -0.000088686 -0.000195263 0.000220283 15 16 0.002174986 0.000000184 -0.000533320 16 1 -0.000088711 0.000195078 0.000220273 17 1 -0.000026313 0.000041381 0.000319073 18 8 0.003902471 0.000000144 0.000220898 19 8 -0.000116849 0.000001655 -0.003879905 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902471 RMS 0.001134213 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 = 0.004119102 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 7.32405 # 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 -0.685132 0.713240 -0.466541 2 6 0 -0.685074 -0.713135 -0.466757 3 6 0 -1.830258 -1.414854 -0.110676 4 6 0 -2.964001 -0.697618 0.303653 5 6 0 -2.964067 0.697295 0.303840 6 6 0 -1.830387 1.414752 -0.110278 7 6 0 0.679564 1.305236 -0.622564 8 6 0 0.679664 -1.304976 -0.622995 9 1 0 -1.837832 -2.502850 -0.108866 10 1 0 -3.845687 -1.241146 0.641843 11 1 0 -3.845808 1.240647 0.642168 12 1 0 -1.838062 2.502747 -0.108161 13 1 0 0.783663 2.288647 -0.132010 14 1 0 0.951796 -1.492521 -1.677252 15 16 0 1.645459 0.000040 0.136724 16 1 0 0.951694 1.493162 -1.676754 17 1 0 0.783846 -2.288546 -0.132779 18 8 0 1.400655 -0.000199 1.561587 19 8 0 3.009855 0.000155 -0.329428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426375 0.000000 3 C 2.442691 1.389479 0.000000 4 C 2.788721 2.405677 1.404089 0.000000 5 C 2.405678 2.788717 2.432800 1.394913 0.000000 6 C 1.389479 2.442688 2.829606 2.432802 1.404090 7 C 1.495727 2.441380 3.736326 4.259679 3.808394 8 C 2.441380 1.495725 2.564030 3.808392 4.259681 9 H 3.435095 2.158707 1.088024 2.167323 3.417551 10 H 3.877789 3.390761 2.158335 1.089571 2.156166 11 H 3.390762 3.877786 3.417733 2.156166 1.089571 12 H 2.158708 3.435094 3.917609 3.417553 2.167323 13 H 2.179719 3.358562 4.533096 4.811711 4.094855 14 H 3.001788 2.179927 3.193747 4.459744 4.904488 15 S 2.510824 2.510815 3.760817 4.664945 4.664957 16 H 2.179929 3.001807 4.318381 4.904507 4.459746 17 H 3.358573 2.179722 2.756333 4.094860 4.811729 18 O 2.995463 2.995450 3.903397 4.595542 4.595565 19 O 3.765662 3.765652 5.047455 6.047696 6.047708 6 7 8 9 10 6 C 0.000000 7 C 2.564037 0.000000 8 C 3.736329 2.610212 0.000000 9 H 3.917609 4.593766 2.834963 0.000000 10 H 3.417735 5.344220 4.699222 2.487356 0.000000 11 H 2.158335 4.699225 5.344224 4.313906 2.481793 12 H 1.088024 2.834975 4.593772 5.005596 4.313907 13 H 2.756341 1.103892 3.628499 5.461796 5.872747 14 H 4.318354 3.002319 1.104847 3.355983 5.334532 15 S 3.760841 1.792487 1.792484 4.296287 5.652289 16 H 3.193739 1.104847 3.002330 5.119359 5.988922 17 H 4.533116 3.628503 1.103892 2.630531 4.809331 18 O 3.903440 2.644740 2.644743 4.420573 5.469001 19 O 5.047479 2.686898 2.686883 5.460197 7.034390 11 12 13 14 15 11 H 0.000000 12 H 2.487355 0.000000 13 H 4.809330 2.630560 0.000000 14 H 5.988900 5.119328 4.088187 0.000000 15 S 5.652309 4.296327 2.460211 2.449369 0.000000 16 H 5.334528 3.355962 1.745642 2.985683 2.449373 17 H 5.872771 5.461821 4.577193 1.745641 2.460210 18 O 5.469040 4.420642 2.913377 3.594241 1.445740 19 O 7.034410 5.460239 3.198765 2.877554 1.441830 16 17 18 19 16 H 0.000000 17 H 4.088196 0.000000 18 O 3.594238 2.913393 0.000000 19 O 2.877565 3.198740 2.483035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236794 0.7420342 0.6652211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6359981779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874547539679E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143135 0.000008822 0.001870222 2 6 -0.000143262 -0.000009925 0.001870223 3 6 -0.000687023 0.000052716 0.000090741 4 6 -0.001583153 -0.000005696 -0.002374325 5 6 -0.001582739 0.000006603 -0.002373795 6 6 -0.000686361 -0.000052863 0.000091377 7 6 -0.000252272 0.000347756 0.002120605 8 6 -0.000252235 -0.000348991 0.002121069 9 1 -0.000053357 0.000004645 0.000020417 10 1 -0.000175642 0.000007111 -0.000374197 11 1 -0.000175582 -0.000006957 -0.000374101 12 1 -0.000053248 -0.000004662 0.000020512 13 1 -0.000026474 -0.000038110 0.000291002 14 1 -0.000082753 -0.000167666 0.000204428 15 16 0.002082405 0.000000164 -0.000317911 16 1 -0.000082777 0.000167494 0.000204410 17 1 -0.000026488 0.000038008 0.000291119 18 8 0.004104350 0.000000131 0.000338305 19 8 -0.000180256 0.000001420 -0.003720101 ------------------------------------------------------------------- Cartesian Forces: Max 0.004104350 RMS 0.001104984 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 = 0.003816499 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56830 # 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 -0.685788 0.713215 -0.458139 2 6 0 -0.685731 -0.713115 -0.458355 3 6 0 -1.833412 -1.414726 -0.110395 4 6 0 -2.971261 -0.697579 0.292847 5 6 0 -2.971326 0.697260 0.293037 6 6 0 -1.833537 1.414624 -0.109994 7 6 0 0.678319 1.306671 -0.612906 8 6 0 0.678418 -1.306415 -0.613334 9 1 0 -1.840789 -2.502735 -0.107930 10 1 0 -3.856288 -1.241183 0.622048 11 1 0 -3.856405 1.240692 0.622378 12 1 0 -1.841013 2.502631 -0.107220 13 1 0 0.782185 2.287207 -0.116182 14 1 0 0.947534 -1.501398 -1.667088 15 16 0 1.648973 0.000040 0.136305 16 1 0 0.947430 1.502030 -1.666591 17 1 0 0.782368 -2.287111 -0.116944 18 8 0 1.415166 -0.000199 1.562985 19 8 0 3.009228 0.000160 -0.342204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426330 0.000000 3 C 2.442560 1.389426 0.000000 4 C 2.788854 2.405867 1.404139 0.000000 5 C 2.405868 2.788851 2.432712 1.394839 0.000000 6 C 1.389427 2.442557 2.829350 2.432714 1.404139 7 C 1.495637 2.442141 3.737286 4.261084 3.809464 8 C 2.442141 1.495636 2.563975 3.809463 4.261086 9 H 3.434968 2.158633 1.088037 2.167298 3.417434 10 H 3.877956 3.390952 2.158383 1.089564 2.156146 11 H 3.390953 3.877953 3.417704 2.156146 1.089564 12 H 2.158633 3.434967 3.917366 3.417435 2.167298 13 H 2.179296 3.357647 4.532735 4.812963 4.096857 14 H 3.005630 2.179445 3.188176 4.454709 4.902413 15 S 2.512587 2.512579 3.766886 4.675226 4.675237 16 H 2.179447 3.005648 4.319988 4.902430 4.454710 17 H 3.357656 2.179298 2.757427 4.096862 4.812980 18 O 3.001318 3.001306 3.918463 4.619560 4.619581 19 O 3.764975 3.764967 5.050426 6.054452 6.054462 6 7 8 9 10 6 C 0.000000 7 C 2.563980 0.000000 8 C 3.737289 2.613086 0.000000 9 H 3.917366 4.594831 2.834258 0.000000 10 H 3.417706 5.345963 4.700424 2.487291 0.000000 11 H 2.158383 4.700426 5.345967 4.313850 2.481875 12 H 1.088037 2.834267 4.594836 5.005366 4.313851 13 H 2.757434 1.104072 3.629331 5.461099 5.874517 14 H 4.319963 3.011482 1.104916 3.347895 5.327716 15 S 3.766907 1.791862 1.791860 4.301392 5.664316 16 H 3.188168 1.104915 3.011492 5.122669 5.986551 17 H 4.532753 3.629335 1.104071 2.632019 4.812193 18 O 3.918502 2.642983 2.642984 4.433496 5.496693 19 O 5.050446 2.685775 2.685764 5.462786 7.043155 11 12 13 14 15 11 H 0.000000 12 H 2.487290 0.000000 13 H 4.812191 2.632044 0.000000 14 H 5.986531 5.122639 4.097093 0.000000 15 S 5.664333 4.301426 2.458903 2.449196 0.000000 16 H 5.327712 3.347873 1.745731 3.003428 2.449198 17 H 5.874539 5.461122 4.574318 1.745730 2.458902 18 O 5.496728 4.433559 2.907317 3.592444 1.445711 19 O 7.043172 5.462822 3.200217 2.874122 1.441966 16 17 18 19 16 H 0.000000 17 H 4.097102 0.000000 18 O 3.592441 2.907329 0.000000 19 O 2.874130 3.200197 2.484106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287210 0.7400043 0.6630058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5328706476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880208764580E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179978 0.000005029 0.001758737 2 6 -0.000180084 -0.000005994 0.001758733 3 6 -0.000694429 0.000052095 0.000043561 4 6 -0.001515395 -0.000006971 -0.002284396 5 6 -0.001515049 0.000007789 -0.002283916 6 6 -0.000693882 -0.000052214 0.000044141 7 6 -0.000266131 0.000288225 0.002029471 8 6 -0.000266106 -0.000289342 0.002029914 9 1 -0.000054834 0.000004546 0.000013983 10 1 -0.000165790 0.000006628 -0.000357127 11 1 -0.000165740 -0.000006490 -0.000357041 12 1 -0.000054745 -0.000004559 0.000014070 13 1 -0.000026915 -0.000036056 0.000271464 14 1 -0.000077466 -0.000148897 0.000193592 15 16 0.001990645 0.000000145 -0.000161692 16 1 -0.000077488 0.000148738 0.000193571 17 1 -0.000026931 0.000035967 0.000271575 18 8 0.004213303 0.000000136 0.000407986 19 8 -0.000242985 0.000001226 -0.003586628 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213303 RMS 0.001077911 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 = 0.003632360 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 7.81257 # 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 -0.686609 0.713177 -0.449976 2 6 0 -0.686552 -0.713081 -0.450192 3 6 0 -1.836675 -1.414594 -0.110311 4 6 0 -2.978408 -0.697547 0.282131 5 6 0 -2.978471 0.697232 0.282323 6 6 0 -1.836798 1.414491 -0.109907 7 6 0 0.676987 1.307920 -0.603344 8 6 0 0.677087 -1.307670 -0.603771 9 1 0 -1.843895 -2.502615 -0.107309 10 1 0 -3.866598 -1.241224 0.602554 11 1 0 -3.866713 1.240740 0.602889 12 1 0 -1.844115 2.502511 -0.106594 13 1 0 0.780633 2.285723 -0.100858 14 1 0 0.943401 -1.509641 -1.657014 15 16 0 1.652427 0.000040 0.136108 16 1 0 0.943296 1.510265 -1.656517 17 1 0 0.780815 -2.285633 -0.101615 18 8 0 1.430376 -0.000198 1.564626 19 8 0 3.008367 0.000164 -0.354920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426258 0.000000 3 C 2.442424 1.389397 0.000000 4 C 2.788991 2.406064 1.404180 0.000000 5 C 2.406065 2.788988 2.432626 1.394779 0.000000 6 C 1.389397 2.442422 2.829085 2.432627 1.404181 7 C 1.495538 2.442773 3.738136 4.262380 3.810475 8 C 2.442773 1.495537 2.563968 3.810475 4.262382 9 H 3.434829 2.158575 1.088049 2.167269 3.417323 10 H 3.878122 3.391151 2.158430 1.089558 2.156137 11 H 3.391151 3.878121 3.417675 2.156137 1.089558 12 H 2.158575 3.434828 3.917114 3.417323 2.167269 13 H 2.178895 3.356708 4.532410 4.814247 4.098902 14 H 3.009118 2.178915 3.182789 4.449760 4.900244 15 S 2.514586 2.514580 3.773028 4.685359 4.685368 16 H 2.178917 3.009134 4.321318 4.900260 4.449761 17 H 3.356717 2.178897 2.758630 4.098907 4.814263 18 O 3.008181 3.008169 3.934406 4.644186 4.644205 19 O 3.764341 3.764335 5.053296 6.060867 6.060875 6 7 8 9 10 6 C 0.000000 7 C 2.563972 0.000000 8 C 3.738139 2.615590 0.000000 9 H 3.917114 4.595767 2.833676 0.000000 10 H 3.417676 5.347569 4.701564 2.487235 0.000000 11 H 2.158430 4.701566 5.347573 4.313800 2.481963 12 H 1.088049 2.833683 4.595772 5.005126 4.313801 13 H 2.758636 1.104234 3.629892 5.460437 5.876300 14 H 4.321295 3.019908 1.105005 3.340150 5.321070 15 S 3.773047 1.791319 1.791316 4.306600 5.676085 16 H 3.182781 1.105005 3.019917 5.125591 5.984076 17 H 4.532427 3.629895 1.104234 2.633670 4.815090 18 O 3.934442 2.641754 2.641755 4.447281 5.524822 19 O 5.053313 2.684636 2.684627 5.465315 7.051450 11 12 13 14 15 11 H 0.000000 12 H 2.487234 0.000000 13 H 4.815088 2.633691 0.000000 14 H 5.984058 5.125564 4.105229 0.000000 15 S 5.676101 4.306631 2.457748 2.448906 0.000000 16 H 5.321066 3.340130 1.745814 3.019906 2.448908 17 H 5.876321 5.460458 4.571357 1.745814 2.457748 18 O 5.524854 4.447339 2.901972 3.590895 1.445674 19 O 7.051464 5.465344 3.201738 2.870374 1.442110 16 17 18 19 16 H 0.000000 17 H 4.105237 0.000000 18 O 3.590893 2.901982 0.000000 19 O 2.870380 3.201722 2.484897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334435 0.7379273 0.6608112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4252588340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885705873430E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.29D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203965 0.000002213 0.001663699 2 6 -0.000204056 -0.000003067 0.001663689 3 6 -0.000691875 0.000051247 0.000003630 4 6 -0.001445916 -0.000007968 -0.002201331 5 6 -0.001445625 0.000008714 -0.002200903 6 6 -0.000691419 -0.000051345 0.000004160 7 6 -0.000273512 0.000248217 0.001960375 8 6 -0.000273493 -0.000249239 0.001960783 9 1 -0.000055360 0.000004432 0.000008329 10 1 -0.000156327 0.000006207 -0.000341581 11 1 -0.000156286 -0.000006081 -0.000341503 12 1 -0.000055286 -0.000004443 0.000008408 13 1 -0.000027468 -0.000034956 0.000257662 14 1 -0.000072697 -0.000136173 0.000186173 15 16 0.001901216 0.000000126 -0.000048830 16 1 -0.000072717 0.000136027 0.000186154 17 1 -0.000027484 0.000034874 0.000257763 18 8 0.004255811 0.000000149 0.000443938 19 8 -0.000303542 0.000001065 -0.003470613 ------------------------------------------------------------------- Cartesian Forces: Max 0.004255811 RMS 0.001051467 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 = 0.003530449 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05686 # 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 -0.687547 0.713128 -0.442013 2 6 0 -0.687491 -0.713036 -0.442230 3 6 0 -1.840005 -1.414459 -0.110402 4 6 0 -2.985417 -0.697522 0.271499 5 6 0 -2.985479 0.697210 0.271693 6 6 0 -1.840126 1.414356 -0.109995 7 6 0 0.675594 1.309048 -0.593814 8 6 0 0.675693 -1.308803 -0.594238 9 1 0 -1.847105 -2.502491 -0.106975 10 1 0 -3.876608 -1.241266 0.583337 11 1 0 -3.876720 1.240789 0.583677 12 1 0 -1.847320 2.502386 -0.106256 13 1 0 0.779004 2.284190 -0.085807 14 1 0 0.939396 -1.517495 -1.646937 15 16 0 1.655816 0.000040 0.136078 16 1 0 0.939289 1.518112 -1.646441 17 1 0 0.779185 -2.284105 -0.086557 18 8 0 1.446088 -0.000198 1.566413 19 8 0 3.007267 0.000168 -0.367600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426164 0.000000 3 C 2.442284 1.389386 0.000000 4 C 2.789128 2.406266 1.404213 0.000000 5 C 2.406266 2.789127 2.432540 1.394731 0.000000 6 C 1.389387 2.442283 2.828815 2.432541 1.404214 7 C 1.495432 2.443317 3.738906 4.263577 3.811417 8 C 2.443317 1.495431 2.563982 3.811416 4.263579 9 H 3.434680 2.158530 1.088061 2.167236 3.417217 10 H 3.878287 3.391355 2.158476 1.089552 2.156137 11 H 3.391355 3.878286 3.417644 2.156136 1.089552 12 H 2.158530 3.434680 3.916855 3.417217 2.167236 13 H 2.178507 3.355742 4.532088 4.815510 4.100932 14 H 3.012385 2.178356 3.177519 4.444874 4.898030 15 S 2.516751 2.516745 3.779197 4.695314 4.695322 16 H 2.178357 3.012400 4.322484 4.898045 4.444875 17 H 3.355750 2.178509 2.759894 4.100937 4.815525 18 O 3.015794 3.015782 3.950981 4.669186 4.669204 19 O 3.763709 3.763704 5.056023 6.066917 6.066924 6 7 8 9 10 6 C 0.000000 7 C 2.563985 0.000000 8 C 3.738908 2.617851 0.000000 9 H 3.916855 4.596613 2.833166 0.000000 10 H 3.417645 5.349049 4.702626 2.487188 0.000000 11 H 2.158476 4.702627 5.349053 4.313755 2.482055 12 H 1.088061 2.833172 4.596617 5.004878 4.313755 13 H 2.759898 1.104385 3.630257 5.459781 5.878037 14 H 4.322463 3.027872 1.105110 3.332609 5.314539 15 S 3.779213 1.790832 1.790830 4.311867 5.687583 16 H 3.177512 1.105109 3.027880 5.128274 5.981550 17 H 4.532103 3.630261 1.104385 2.635434 4.817955 18 O 3.951014 2.640903 2.640903 4.461706 5.553178 19 O 5.056037 2.683476 2.683469 5.467738 7.059262 11 12 13 14 15 11 H 0.000000 12 H 2.487187 0.000000 13 H 4.817952 2.635452 0.000000 14 H 5.981533 5.128249 4.112866 0.000000 15 S 5.687597 4.311893 2.456699 2.448533 0.000000 16 H 5.314534 3.332590 1.745894 3.035607 2.448535 17 H 5.878056 5.459801 4.568295 1.745894 2.456699 18 O 5.553207 4.461758 2.897112 3.589506 1.445630 19 O 7.059274 5.467762 3.203330 2.866374 1.442259 16 17 18 19 16 H 0.000000 17 H 4.112873 0.000000 18 O 3.589504 2.897120 0.000000 19 O 2.866378 3.203317 2.485496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378939 0.7358327 0.6586469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3151731059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891049276156E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218951 0.000000152 0.001580950 2 6 -0.000219028 -0.000000919 0.001580936 3 6 -0.000682175 0.000050338 -0.000029458 4 6 -0.001376574 -0.000008753 -0.002124204 5 6 -0.001376328 0.000009439 -0.002123818 6 6 -0.000681794 -0.000050418 -0.000028978 7 6 -0.000276359 0.000221325 0.001905630 8 6 -0.000276345 -0.000222266 0.001905995 9 1 -0.000055149 0.000004321 0.000003551 10 1 -0.000147269 0.000005853 -0.000327381 11 1 -0.000147235 -0.000005737 -0.000327312 12 1 -0.000055088 -0.000004329 0.000003623 13 1 -0.000028014 -0.000034501 0.000247668 14 1 -0.000068376 -0.000127511 0.000181006 15 16 0.001814641 0.000000110 0.000032518 16 1 -0.000068395 0.000127377 0.000180990 17 1 -0.000028029 0.000034424 0.000247759 18 8 0.004251517 0.000000166 0.000456354 19 8 -0.000361049 0.000000929 -0.003365829 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251517 RMS 0.001025072 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 = 0.003485112 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30115 # 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 -0.688572 0.713070 -0.434218 2 6 0 -0.688516 -0.712982 -0.434434 3 6 0 -1.843372 -1.414322 -0.110644 4 6 0 -2.992275 -0.697502 0.260941 5 6 0 -2.992336 0.697193 0.261137 6 6 0 -1.843491 1.414218 -0.110235 7 6 0 0.674155 1.310098 -0.584267 8 6 0 0.674255 -1.309857 -0.584690 9 1 0 -1.850380 -2.502365 -0.106893 10 1 0 -3.886320 -1.241310 0.564366 11 1 0 -3.886430 1.240839 0.564709 12 1 0 -1.850592 2.502259 -0.106169 13 1 0 0.777299 2.282599 -0.070862 14 1 0 0.935514 -1.525133 -1.636793 15 16 0 1.659138 0.000041 0.136175 16 1 0 0.935406 1.525742 -1.636297 17 1 0 0.777480 -2.282520 -0.071607 18 8 0 1.462164 -0.000197 1.568276 19 8 0 3.005929 0.000171 -0.380259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426052 0.000000 3 C 2.442143 1.389392 0.000000 4 C 2.789266 2.406469 1.404238 0.000000 5 C 2.406469 2.789265 2.432454 1.394695 0.000000 6 C 1.389392 2.442141 2.828540 2.432455 1.404238 7 C 1.495320 2.443804 3.739616 4.264686 3.812285 8 C 2.443804 1.495320 2.563997 3.812285 4.264687 9 H 3.434525 2.158495 1.088072 2.167200 3.417116 10 H 3.878449 3.391561 2.158520 1.089546 2.156143 11 H 3.391561 3.878448 3.417611 2.156143 1.089546 12 H 2.158495 3.434524 3.916591 3.417116 2.167200 13 H 2.178125 3.354744 4.531746 4.816719 4.102911 14 H 3.015526 2.177781 3.172320 4.440033 4.895801 15 S 2.519028 2.519023 3.785356 4.705080 4.705087 16 H 2.177782 3.015540 4.323563 4.895815 4.440034 17 H 3.354751 2.178127 2.761188 4.102916 4.816733 18 O 3.023970 3.023960 3.968008 4.694399 4.694415 19 O 3.763041 3.763037 5.058577 6.072589 6.072595 6 7 8 9 10 6 C 0.000000 7 C 2.563999 0.000000 8 C 3.739618 2.619956 0.000000 9 H 3.916591 4.597395 2.832692 0.000000 10 H 3.417612 5.350419 4.703602 2.487147 0.000000 11 H 2.158520 4.703603 5.350422 4.313713 2.482149 12 H 1.088072 2.832697 4.597398 5.004624 4.313714 13 H 2.761191 1.104528 3.630479 5.459109 5.879694 14 H 4.323544 3.035565 1.105224 3.325173 5.308082 15 S 3.785370 1.790385 1.790384 4.317155 5.698807 16 H 3.172313 1.105224 3.035573 5.130821 5.979008 17 H 4.531761 3.630482 1.104528 2.637276 4.820748 18 O 3.968038 2.640317 2.640317 4.476603 5.581620 19 O 5.058589 2.682293 2.682288 5.470023 7.066590 11 12 13 14 15 11 H 0.000000 12 H 2.487146 0.000000 13 H 4.820745 2.637292 0.000000 14 H 5.978993 5.130798 4.120194 0.000000 15 S 5.698819 4.317178 2.455723 2.448102 0.000000 16 H 5.308078 3.325155 1.745972 3.050875 2.448103 17 H 5.879712 5.459127 4.565119 1.745971 2.455723 18 O 5.581646 4.476651 2.892572 3.588211 1.445583 19 O 7.066600 5.470042 3.204995 2.862176 1.442411 16 17 18 19 16 H 0.000000 17 H 4.120200 0.000000 18 O 3.588210 2.892577 0.000000 19 O 2.862178 3.204985 2.485960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4421098 0.7337406 0.6565189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2040176429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896245197060E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.19D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227653 -0.000001324 0.001507578 2 6 -0.000227718 0.000000628 0.001507560 3 6 -0.000667454 0.000049421 -0.000056454 4 6 -0.001308478 -0.000009372 -0.002052118 5 6 -0.001308269 0.000010011 -0.002051771 6 6 -0.000667134 -0.000049487 -0.000056018 7 6 -0.000276044 0.000203106 0.001859952 8 6 -0.000276033 -0.000203980 0.001860274 9 1 -0.000054386 0.000004217 -0.000000385 10 1 -0.000138627 0.000005558 -0.000314346 11 1 -0.000138598 -0.000005451 -0.000314285 12 1 -0.000054335 -0.000004224 -0.000000319 13 1 -0.000028486 -0.000034479 0.000240130 14 1 -0.000064449 -0.000121515 0.000177285 15 16 0.001731115 0.000000096 0.000090989 16 1 -0.000064466 0.000121391 0.000177272 17 1 -0.000028500 0.000034406 0.000240212 18 8 0.004214575 0.000000181 0.000452515 19 8 -0.000415061 0.000000816 -0.003268072 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214575 RMS 0.000998580 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 = 0.003480567 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54544 # 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 -0.689660 0.713006 -0.426562 2 6 0 -0.689604 -0.712921 -0.426779 3 6 0 -1.846752 -1.414183 -0.111018 4 6 0 -2.998977 -0.697486 0.250447 5 6 0 -2.999036 0.697181 0.250644 6 6 0 -1.846870 1.414079 -0.110607 7 6 0 0.672683 1.311101 -0.574674 8 6 0 0.672783 -1.310864 -0.575095 9 1 0 -1.853691 -2.502236 -0.107027 10 1 0 -3.895742 -1.241355 0.545607 11 1 0 -3.895850 1.240889 0.545954 12 1 0 -1.853900 2.502131 -0.106300 13 1 0 0.775522 2.280944 -0.055912 14 1 0 0.931747 -1.532673 -1.626536 15 16 0 1.662392 0.000041 0.136370 16 1 0 0.931639 1.533275 -1.626040 17 1 0 0.775702 -2.280870 -0.056652 18 8 0 1.478505 -0.000197 1.570162 19 8 0 3.004353 0.000174 -0.392908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425927 0.000000 3 C 2.442000 1.389411 0.000000 4 C 2.789404 2.406673 1.404255 0.000000 5 C 2.406673 2.789403 2.432368 1.394667 0.000000 6 C 1.389412 2.441999 2.828262 2.432369 1.404255 7 C 1.495204 2.444252 3.740281 4.265716 3.813079 8 C 2.444252 1.495203 2.564001 3.813079 4.265718 9 H 3.434364 2.158469 1.088083 2.167162 3.417018 10 H 3.878608 3.391769 2.158561 1.089541 2.156155 11 H 3.391769 3.878607 3.417575 2.156155 1.089541 12 H 2.158469 3.434363 3.916323 3.417019 2.167162 13 H 2.177744 3.353710 4.531371 4.817857 4.104823 14 H 3.018605 2.177198 3.167159 4.435222 4.893579 15 S 2.521381 2.521376 3.791480 4.714649 4.714655 16 H 2.177200 3.018618 4.324610 4.893591 4.435223 17 H 3.353716 2.177746 2.762493 4.104828 4.817869 18 O 3.032574 3.032564 3.985356 4.719714 4.719728 19 O 3.762312 3.762309 5.060938 6.077878 6.077883 6 7 8 9 10 6 C 0.000000 7 C 2.564003 0.000000 8 C 3.740283 2.621965 0.000000 9 H 3.916323 4.598130 2.832230 0.000000 10 H 3.417576 5.351689 4.704490 2.487112 0.000000 11 H 2.158561 4.704490 5.351692 4.313674 2.482244 12 H 1.088083 2.832234 4.598133 5.004367 4.313674 13 H 2.762496 1.104666 3.630592 5.458405 5.881252 14 H 4.324593 3.043120 1.105346 3.317775 5.301672 15 S 3.791493 1.789968 1.789967 4.322438 5.709763 16 H 3.167152 1.105346 3.043126 5.133304 5.976473 17 H 4.531384 3.630594 1.104666 2.639175 4.823452 18 O 3.985383 2.639919 2.639918 4.491847 5.610055 19 O 5.060947 2.681091 2.681088 5.472146 7.073437 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 4.823450 2.639189 0.000000 14 H 5.976458 5.133283 4.127341 0.000000 15 S 5.709773 4.322459 2.454798 2.447630 0.000000 16 H 5.301668 3.317758 1.746049 3.065948 2.447630 17 H 5.881268 5.458421 4.561815 1.746048 2.454798 18 O 5.610079 4.491891 2.888235 3.586963 1.445536 19 O 7.073445 5.472161 3.206738 2.857823 1.442565 16 17 18 19 16 H 0.000000 17 H 4.127347 0.000000 18 O 3.586963 2.888239 0.000000 19 O 2.857824 3.206730 2.486333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461210 0.7316646 0.6544307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0927688628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901297768921E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231960 -0.000002367 0.001441496 2 6 -0.000232016 0.000001729 0.001441475 3 6 -0.000649306 0.000048511 -0.000078195 4 6 -0.001242263 -0.000009882 -0.001984288 5 6 -0.001242086 0.000010479 -0.001983974 6 6 -0.000649037 -0.000048565 -0.000077801 7 6 -0.000273531 0.000190528 0.001819791 8 6 -0.000273523 -0.000191344 0.001820070 9 1 -0.000053221 0.000004122 -0.000003568 10 1 -0.000130394 0.000005314 -0.000302301 11 1 -0.000130369 -0.000005214 -0.000302246 12 1 -0.000053178 -0.000004127 -0.000003508 13 1 -0.000028850 -0.000034745 0.000234126 14 1 -0.000060868 -0.000117224 0.000174462 15 16 0.001650693 0.000000084 0.000132848 16 1 -0.000060884 0.000117110 0.000174454 17 1 -0.000028863 0.000034674 0.000234200 18 8 0.004155025 0.000000195 0.000437565 19 8 -0.000465368 0.000000721 -0.003174608 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155025 RMS 0.000972017 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 = 0.003507343 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78974 # 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 -0.690795 0.712936 -0.419025 2 6 0 -0.690739 -0.712855 -0.419241 3 6 0 -1.850128 -1.414042 -0.111506 4 6 0 -3.005520 -0.697475 0.240006 5 6 0 -3.005579 0.697172 0.240205 6 6 0 -1.850245 1.413938 -0.111092 7 6 0 0.671187 1.312076 -0.565015 8 6 0 0.671287 -1.311844 -0.565434 9 1 0 -1.857017 -2.502106 -0.107346 10 1 0 -3.904883 -1.241399 0.527030 11 1 0 -3.904989 1.240940 0.527380 12 1 0 -1.857223 2.502000 -0.106615 13 1 0 0.773677 2.279220 -0.040883 14 1 0 0.928089 -1.540194 -1.616137 15 16 0 1.665579 0.000041 0.136639 16 1 0 0.927979 1.540789 -1.615641 17 1 0 0.773856 -2.279151 -0.041619 18 8 0 1.495040 -0.000196 1.572033 19 8 0 3.002541 0.000177 -0.405551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425791 0.000000 3 C 2.441856 1.389442 0.000000 4 C 2.789540 2.406877 1.404265 0.000000 5 C 2.406877 2.789539 2.432282 1.394647 0.000000 6 C 1.389442 2.441855 2.827981 2.432282 1.404265 7 C 1.495084 2.444676 3.740912 4.266677 3.813803 8 C 2.444675 1.495084 2.563988 3.813804 4.266678 9 H 3.434198 2.158449 1.088093 2.167120 3.416924 10 H 3.878764 3.391977 2.158599 1.089537 2.156172 11 H 3.391978 3.878763 3.417536 2.156172 1.089537 12 H 2.158449 3.434197 3.916052 3.416924 2.167120 13 H 2.177364 3.352638 4.530952 4.818915 4.106660 14 H 3.021665 2.176615 3.162013 4.430432 4.891376 15 S 2.523782 2.523778 3.797552 4.724021 4.724027 16 H 2.176617 3.021677 4.325660 4.891387 4.430433 17 H 3.352644 2.177365 2.763800 4.106665 4.818926 18 O 3.041503 3.041494 4.002926 4.745054 4.745067 19 O 3.761507 3.761505 5.063090 6.082784 6.082788 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740914 2.623920 0.000000 9 H 3.916052 4.598833 2.831765 0.000000 10 H 3.417537 5.352870 4.705292 2.487081 0.000000 11 H 2.158599 4.705292 5.352873 4.313636 2.482339 12 H 1.088093 2.831768 4.598835 5.004106 4.313636 13 H 2.763802 1.104801 3.630617 5.457659 5.882704 14 H 4.325644 3.050623 1.105472 3.310369 5.295287 15 S 3.797564 1.789572 1.789571 4.327695 5.720456 16 H 3.162007 1.105472 3.050629 5.135772 5.973958 17 H 4.530964 3.630619 1.104801 2.641121 4.826063 18 O 4.002951 2.639652 2.639650 4.507344 5.638421 19 O 5.063097 2.679873 2.679870 5.474089 7.079811 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 4.826060 2.641133 0.000000 14 H 5.973945 5.135753 4.134392 0.000000 15 S 5.720466 4.327713 2.453907 2.447129 0.000000 16 H 5.295284 3.310353 1.746126 3.080983 2.447130 17 H 5.882719 5.457674 4.558371 1.746125 2.453907 18 O 5.638442 4.507384 2.884025 3.585730 1.445489 19 O 7.079818 5.474101 3.208560 2.853351 1.442719 16 17 18 19 16 H 0.000000 17 H 4.134397 0.000000 18 O 3.585730 2.884027 0.000000 19 O 2.853351 3.208554 2.486643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499504 0.7296138 0.6523842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9821037536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906210072029E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233208 -0.000003056 0.001381188 2 6 -0.000233258 0.000002468 0.001381163 3 6 -0.000628863 0.000047608 -0.000095515 4 6 -0.001178287 -0.000010281 -0.001920024 5 6 -0.001178136 0.000010842 -0.001919743 6 6 -0.000628635 -0.000047652 -0.000095157 7 6 -0.000269499 0.000181548 0.001782819 8 6 -0.000269491 -0.000182315 0.001783059 9 1 -0.000051771 0.000004033 -0.000006105 10 1 -0.000122557 0.000005112 -0.000291093 11 1 -0.000122537 -0.000005018 -0.000291045 12 1 -0.000051735 -0.000004037 -0.000006051 13 1 -0.000029091 -0.000035196 0.000229038 14 1 -0.000057594 -0.000113992 0.000172174 15 16 0.001573353 0.000000075 0.000162611 16 1 -0.000057609 0.000113887 0.000172170 17 1 -0.000029104 0.000035128 0.000229103 18 8 0.004079929 0.000000205 0.000415132 19 8 -0.000511904 0.000000640 -0.003083725 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079929 RMS 0.000945465 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 = 0.003556852 at pt 36 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03404 # 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 -0.691964 0.712863 -0.411588 2 6 0 -0.691908 -0.712784 -0.411805 3 6 0 -1.853488 -1.413901 -0.112090 4 6 0 -3.011906 -0.697466 0.229609 5 6 0 -3.011964 0.697167 0.229809 6 6 0 -1.853603 1.413797 -0.111675 7 6 0 0.669674 1.313037 -0.555276 8 6 0 0.669774 -1.312809 -0.555694 9 1 0 -1.860339 -2.501975 -0.107821 10 1 0 -3.913753 -1.241444 0.508608 11 1 0 -3.913857 1.240990 0.508961 12 1 0 -1.860543 2.501869 -0.107087 13 1 0 0.771769 2.277421 -0.025729 14 1 0 0.924531 -1.547748 -1.605578 15 16 0 1.668699 0.000041 0.136967 16 1 0 0.924420 1.548336 -1.605082 17 1 0 0.771947 -2.277357 -0.026461 18 8 0 1.511719 -0.000195 1.573861 19 8 0 3.000496 0.000179 -0.418190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425647 0.000000 3 C 2.441713 1.389483 0.000000 4 C 2.789676 2.407080 1.404268 0.000000 5 C 2.407081 2.789675 2.432194 1.394633 0.000000 6 C 1.389483 2.441712 2.827698 2.432195 1.404268 7 C 1.494962 2.445085 3.741517 4.267575 3.814460 8 C 2.445085 1.494962 2.563952 3.814461 4.267576 9 H 3.434029 2.158435 1.088104 2.167075 3.416832 10 H 3.878918 3.392186 2.158634 1.089532 2.156192 11 H 3.392186 3.878917 3.417495 2.156192 1.089532 12 H 2.158435 3.434029 3.915779 3.416832 2.167075 13 H 2.176980 3.351527 4.530485 4.819891 4.108422 14 H 3.024735 2.176036 3.156867 4.425655 4.889200 15 S 2.526213 2.526209 3.803559 4.733197 4.733202 16 H 2.176037 3.024746 4.326735 4.889210 4.425655 17 H 3.351532 2.176982 2.765103 4.108426 4.819901 18 O 3.050685 3.050676 4.020649 4.770365 4.770377 19 O 3.760614 3.760612 5.065025 6.087309 6.087312 6 7 8 9 10 6 C 0.000000 7 C 2.563953 0.000000 8 C 3.741518 2.625846 0.000000 9 H 3.915779 4.599510 2.831285 0.000000 10 H 3.417495 5.353972 4.706012 2.487053 0.000000 11 H 2.158634 4.706012 5.353975 4.313599 2.482434 12 H 1.088104 2.831288 4.599512 5.003843 4.313599 13 H 2.765106 1.104935 3.630567 5.456863 5.884050 14 H 4.326721 3.058133 1.105601 3.302927 5.288912 15 S 3.803569 1.789192 1.789191 4.332910 5.730896 16 H 3.156861 1.105601 3.058138 5.138257 5.971471 17 H 4.530495 3.630569 1.104935 2.643105 4.828582 18 O 4.020671 2.639477 2.639475 4.523023 5.666676 19 O 5.065031 2.678641 2.678640 5.475840 7.085720 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 4.828579 2.643116 0.000000 14 H 5.971459 5.138239 4.141398 0.000000 15 S 5.730904 4.332926 2.453042 2.446610 0.000000 16 H 5.288909 3.302912 1.746203 3.096083 2.446610 17 H 5.884063 5.456876 4.554778 1.746203 2.453042 18 O 5.666695 4.523059 2.879887 3.584486 1.445444 19 O 7.085725 5.475850 3.210464 2.848789 1.442873 16 17 18 19 16 H 0.000000 17 H 4.141403 0.000000 18 O 3.584487 2.879888 0.000000 19 O 2.848788 3.210460 2.486910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4536164 0.7275941 0.6503806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8724900312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910984648045E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232317 -0.000003481 0.001325515 2 6 -0.000232359 0.000002936 0.001325489 3 6 -0.000606974 0.000046713 -0.000109152 4 6 -0.001116699 -0.000010603 -0.001858761 5 6 -0.001116572 0.000011135 -0.001858510 6 6 -0.000606781 -0.000046749 -0.000108828 7 6 -0.000264413 0.000174806 0.001747545 8 6 -0.000264406 -0.000175528 0.001747748 9 1 -0.000050128 0.000003949 -0.000008102 10 1 -0.000115100 0.000004945 -0.000280590 11 1 -0.000115083 -0.000004856 -0.000280546 12 1 -0.000050097 -0.000003952 -0.000008053 13 1 -0.000029210 -0.000035765 0.000224462 14 1 -0.000054590 -0.000111389 0.000170184 15 16 0.001499029 0.000000064 0.000183534 16 1 -0.000054605 0.000111292 0.000170183 17 1 -0.000029222 0.000035698 0.000224519 18 8 0.003994234 0.000000213 0.000387758 19 8 -0.000554710 0.000000573 -0.002994395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994234 RMS 0.000919014 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 = 0.003628757 at pt 36 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27834 # 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 -0.693158 0.712785 -0.404238 2 6 0 -0.693103 -0.712710 -0.404455 3 6 0 -1.856821 -1.413759 -0.112759 4 6 0 -3.018135 -0.697461 0.219247 5 6 0 -3.018192 0.697165 0.219449 6 6 0 -1.856935 1.413654 -0.112342 7 6 0 0.668146 1.313992 -0.545451 8 6 0 0.668246 -1.313767 -0.545868 9 1 0 -1.863645 -2.501843 -0.108429 10 1 0 -3.922362 -1.241488 0.490317 11 1 0 -3.922465 1.241039 0.490673 12 1 0 -1.863847 2.501736 -0.107692 13 1 0 0.769804 2.275544 -0.010421 14 1 0 0.921064 -1.555366 -1.594848 15 16 0 1.671753 0.000041 0.137340 16 1 0 0.920952 1.555948 -1.594351 17 1 0 0.769982 -2.275484 -0.011149 18 8 0 1.528506 -0.000194 1.575625 19 8 0 2.998220 0.000182 -0.430824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425495 0.000000 3 C 2.441569 1.389531 0.000000 4 C 2.789811 2.407283 1.404265 0.000000 5 C 2.407283 2.789810 2.432107 1.394625 0.000000 6 C 1.389531 2.441569 2.827413 2.432107 1.404265 7 C 1.494838 2.445485 3.742099 4.268416 3.815054 8 C 2.445485 1.494838 2.563893 3.815055 4.268417 9 H 3.433857 2.158425 1.088114 2.167029 3.416743 10 H 3.879068 3.392395 2.158666 1.089528 2.156216 11 H 3.392395 3.879068 3.417450 2.156216 1.089528 12 H 2.158425 3.433857 3.915505 3.416743 2.167029 13 H 2.176595 3.350376 4.529965 4.820787 4.110114 14 H 3.027833 2.175462 3.151711 4.420885 4.887054 15 S 2.528659 2.528655 3.809490 4.742179 4.742184 16 H 2.175463 3.027842 4.327851 4.887064 4.420886 17 H 3.350381 2.176596 2.766403 4.110118 4.820796 18 O 3.060063 3.060055 4.038470 4.795610 4.795621 19 O 3.759626 3.759624 5.066737 6.091455 6.091458 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742100 2.627759 0.000000 9 H 3.915505 4.600168 2.830786 0.000000 10 H 3.417451 5.355003 4.706654 2.487028 0.000000 11 H 2.158666 4.706654 5.355006 4.313563 2.482527 12 H 1.088114 2.830788 4.600170 5.003579 4.313563 13 H 2.766405 1.105067 3.630451 5.456013 5.885293 14 H 4.327838 3.065683 1.105733 3.295430 5.282538 15 S 3.809499 1.788825 1.788824 4.338072 5.741090 16 H 3.151706 1.105733 3.065688 5.140779 5.969018 17 H 4.529975 3.630453 1.105067 2.645126 4.831015 18 O 4.038491 2.639368 2.639366 4.538829 5.694793 19 O 5.066741 2.677402 2.677401 5.477390 7.091171 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 4.831013 2.645136 0.000000 14 H 5.969007 5.140762 4.148392 0.000000 15 S 5.741097 4.338086 2.452194 2.446078 0.000000 16 H 5.282535 3.295417 1.746281 3.111314 2.446078 17 H 5.885305 5.456025 4.551028 1.746281 2.452194 18 O 5.694810 4.538862 2.875787 3.583216 1.445401 19 O 7.091175 5.477398 3.212452 2.844162 1.443026 16 17 18 19 16 H 0.000000 17 H 4.148396 0.000000 18 O 3.583217 2.875788 0.000000 19 O 2.844160 3.212449 2.487146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571335 0.7256094 0.6484202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7642501597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915623755640E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229921 -0.000003706 0.001273618 2 6 -0.000229960 0.000003198 0.001273592 3 6 -0.000584245 0.000045824 -0.000119759 4 6 -0.001057539 -0.000010862 -0.001800029 5 6 -0.001057430 0.000011369 -0.001799803 6 6 -0.000584083 -0.000045853 -0.000119466 7 6 -0.000258604 0.000169413 0.001713045 8 6 -0.000258598 -0.000170098 0.001713216 9 1 -0.000048355 0.000003869 -0.000009654 10 1 -0.000107999 0.000004805 -0.000270678 11 1 -0.000107985 -0.000004721 -0.000270640 12 1 -0.000048330 -0.000003872 -0.000009609 13 1 -0.000029213 -0.000036400 0.000220139 14 1 -0.000051824 -0.000109137 0.000168338 15 16 0.001427626 0.000000058 0.000197954 16 1 -0.000051838 0.000109046 0.000168341 17 1 -0.000029224 0.000036335 0.000220191 18 8 0.003901399 0.000000216 0.000357245 19 8 -0.000593879 0.000000516 -0.002906040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901399 RMS 0.000892738 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 = 0.003717966 at pt 36 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52264 # 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 -0.694372 0.712705 -0.396963 2 6 0 -0.694316 -0.712632 -0.397180 3 6 0 -1.860121 -1.413616 -0.113501 4 6 0 -3.024209 -0.697458 0.208915 5 6 0 -3.024266 0.697165 0.209118 6 6 0 -1.860234 1.413512 -0.113082 7 6 0 0.666609 1.314945 -0.535536 8 6 0 0.666709 -1.314725 -0.535952 9 1 0 -1.866925 -2.501710 -0.109150 10 1 0 -3.930719 -1.241531 0.472139 11 1 0 -3.930821 1.241088 0.472497 12 1 0 -1.867125 2.501604 -0.108409 13 1 0 0.767787 2.273584 0.005057 14 1 0 0.917682 -1.563068 -1.583939 15 16 0 1.674743 0.000041 0.137749 16 1 0 0.917569 1.563645 -1.583441 17 1 0 0.767964 -2.273529 0.004332 18 8 0 1.545372 -0.000193 1.577308 19 8 0 2.995717 0.000184 -0.443449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425338 0.000000 3 C 2.441427 1.389587 0.000000 4 C 2.789945 2.407485 1.404257 0.000000 5 C 2.407485 2.789944 2.432018 1.394622 0.000000 6 C 1.389587 2.441427 2.827128 2.432018 1.404257 7 C 1.494712 2.445881 3.742663 4.269206 3.815589 8 C 2.445881 1.494712 2.563809 3.815590 4.269207 9 H 3.433684 2.158419 1.088124 2.166980 3.416655 10 H 3.879217 3.392603 2.158695 1.089524 2.156242 11 H 3.392603 3.879217 3.417403 2.156242 1.089524 12 H 2.158419 3.433684 3.915230 3.416655 2.166979 13 H 2.176206 3.349183 4.529393 4.821606 4.111740 14 H 3.030969 2.174897 3.146540 4.416120 4.884942 15 S 2.531109 2.531106 3.815340 4.750971 4.750974 16 H 2.174898 3.030978 4.329014 4.884950 4.416120 17 H 3.349188 2.176207 2.767701 4.111744 4.821615 18 O 3.069597 3.069590 4.056351 4.820763 4.820772 19 O 3.758537 3.758536 5.068220 6.095227 6.095229 6 7 8 9 10 6 C 0.000000 7 C 2.563809 0.000000 8 C 3.742664 2.629671 0.000000 9 H 3.915230 4.600811 2.830264 0.000000 10 H 3.417404 5.355970 4.707224 2.487005 0.000000 11 H 2.158695 4.707223 5.355972 4.313527 2.482619 12 H 1.088124 2.830266 4.600813 5.003314 4.313528 13 H 2.767702 1.105199 3.630271 5.455107 5.886439 14 H 4.329003 3.073296 1.105865 3.287869 5.276157 15 S 3.815347 1.788468 1.788468 4.343171 5.751046 16 H 3.146535 1.105865 3.073300 5.143350 5.966600 17 H 4.529402 3.630273 1.105199 2.647184 4.833373 18 O 4.056370 2.639304 2.639302 4.554723 5.722753 19 O 5.068224 2.676158 2.676158 5.478733 7.096173 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 4.833370 2.647193 0.000000 14 H 5.966590 5.143335 4.155391 0.000000 15 S 5.751052 4.343183 2.451361 2.445540 0.000000 16 H 5.276155 3.287857 1.746361 3.126713 2.445540 17 H 5.886450 5.455117 4.547113 1.746360 2.451361 18 O 5.722768 4.554752 2.871702 3.581907 1.445361 19 O 7.096177 5.478739 3.214526 2.839490 1.443178 16 17 18 19 16 H 0.000000 17 H 4.155395 0.000000 18 O 3.581908 2.871702 0.000000 19 O 2.839488 3.214524 2.487360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4605131 0.7236620 0.6465031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6576055815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920129500822E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-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 -0.000226464 -0.000003788 0.001224836 2 6 -0.000226495 0.000003312 0.001224810 3 6 -0.000561123 0.000044943 -0.000127883 4 6 -0.001000765 -0.000011085 -0.001743445 5 6 -0.001000672 0.000011568 -0.001743240 6 6 -0.000560985 -0.000044964 -0.000127618 7 6 -0.000252304 0.000164796 0.001678767 8 6 -0.000252298 -0.000165448 0.001678910 9 1 -0.000046506 0.000003792 -0.000010844 10 1 -0.000101234 0.000004688 -0.000261266 11 1 -0.000101223 -0.000004608 -0.000261231 12 1 -0.000046484 -0.000003794 -0.000010802 13 1 -0.000029112 -0.000037070 0.000215912 14 1 -0.000049263 -0.000107058 0.000166542 15 16 0.001359038 0.000000051 0.000207555 16 1 -0.000049277 0.000106974 0.000166547 17 1 -0.000029122 0.000037006 0.000215958 18 8 0.003803840 0.000000218 0.000324863 19 8 -0.000629551 0.000000469 -0.002818370 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803840 RMS 0.000866700 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 = 0.003822630 at pt 36 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76694 # 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 -0.695600 0.712623 -0.389754 2 6 0 -0.695545 -0.712553 -0.389971 3 6 0 -1.863382 -1.413474 -0.114307 4 6 0 -3.030132 -0.697457 0.198607 5 6 0 -3.030188 0.697167 0.198811 6 6 0 -1.863494 1.413369 -0.113887 7 6 0 0.665065 1.315901 -0.525530 8 6 0 0.665165 -1.315684 -0.525946 9 1 0 -1.870171 -2.501578 -0.109966 10 1 0 -3.938832 -1.241574 0.454057 11 1 0 -3.938933 1.241136 0.454418 12 1 0 -1.870369 2.501471 -0.109223 13 1 0 0.765723 2.271539 0.020712 14 1 0 0.914378 -1.570866 -1.572849 15 16 0 1.677669 0.000041 0.138188 16 1 0 0.914264 1.571437 -1.572351 17 1 0 0.765900 -2.271489 0.019991 18 8 0 1.562299 -0.000192 1.578900 19 8 0 2.992988 0.000186 -0.456063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425176 0.000000 3 C 2.441285 1.389650 0.000000 4 C 2.790078 2.407685 1.404243 0.000000 5 C 2.407686 2.790078 2.431929 1.394624 0.000000 6 C 1.389650 2.441285 2.826843 2.431929 1.404243 7 C 1.494586 2.446274 3.743212 4.269948 3.816070 8 C 2.446274 1.494586 2.563700 3.816071 4.269950 9 H 3.433509 2.158416 1.088134 2.166928 3.416570 10 H 3.879364 3.392810 2.158722 1.089521 2.156270 11 H 3.392810 3.879363 3.417354 2.156270 1.089521 12 H 2.158416 3.433509 3.914954 3.416570 2.166928 13 H 2.175814 3.347950 4.528768 4.822354 4.113309 14 H 3.034150 2.174340 3.141349 4.411356 4.882863 15 S 2.533555 2.533552 3.821102 4.759574 4.759577 16 H 2.174340 3.034158 4.330231 4.882871 4.411356 17 H 3.347954 2.175815 2.768998 4.113312 4.822362 18 O 3.079254 3.079248 4.074261 4.845802 4.845811 19 O 3.757345 3.757345 5.069474 6.098629 6.098630 6 7 8 9 10 6 C 0.000000 7 C 2.563701 0.000000 8 C 3.743213 2.631585 0.000000 9 H 3.914954 4.601440 2.829719 0.000000 10 H 3.417354 5.356877 4.707726 2.486984 0.000000 11 H 2.158722 4.707726 5.356879 4.313492 2.482710 12 H 1.088134 2.829720 4.601442 5.003049 4.313492 13 H 2.769000 1.105331 3.630030 5.454141 5.887495 14 H 4.330220 3.080983 1.105998 3.280238 5.269766 15 S 3.821109 1.788121 1.788120 4.348200 5.760770 16 H 3.141344 1.105998 3.080987 5.145978 5.964218 17 H 4.528776 3.630031 1.105331 2.649282 4.835663 18 O 4.074278 2.639272 2.639270 4.570672 5.750542 19 O 5.069477 2.674913 2.674913 5.479865 7.100734 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 4.835661 2.649290 0.000000 14 H 5.964209 5.145965 4.162405 0.000000 15 S 5.760776 4.348211 2.450540 2.444997 0.000000 16 H 5.269764 3.280227 1.746441 3.142303 2.444997 17 H 5.887505 5.454151 4.543028 1.746441 2.450540 18 O 5.750557 4.570699 2.867619 3.580550 1.445324 19 O 7.100737 5.479870 3.216686 2.834790 1.443329 16 17 18 19 16 H 0.000000 17 H 4.162408 0.000000 18 O 3.580551 2.867619 0.000000 19 O 2.834788 3.216684 2.487558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637647 0.7217535 0.6446290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5527081343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924503905381E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222297 -0.000003683 0.001178659 2 6 -0.000222325 0.000003235 0.001178632 3 6 -0.000537824 0.000044066 -0.000134000 4 6 -0.000946355 -0.000011198 -0.001688693 5 6 -0.000946276 0.000011661 -0.001688511 6 6 -0.000537707 -0.000044082 -0.000133760 7 6 -0.000245667 0.000160594 0.001644403 8 6 -0.000245660 -0.000161215 0.001644522 9 1 -0.000044615 0.000003718 -0.000011737 10 1 -0.000094784 0.000004589 -0.000252273 11 1 -0.000094774 -0.000004512 -0.000252242 12 1 -0.000044597 -0.000003719 -0.000011700 13 1 -0.000028918 -0.000037751 0.000211685 14 1 -0.000046884 -0.000105045 0.000164737 15 16 0.001293133 0.000000043 0.000213579 16 1 -0.000046897 0.000104965 0.000164745 17 1 -0.000028927 0.000037689 0.000211727 18 8 0.003703257 0.000000217 0.000291505 19 8 -0.000661884 0.000000430 -0.002731277 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703257 RMS 0.000840945 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 = 0.003941065 at pt 48 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01124 # 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 -0.696838 0.712539 -0.382604 2 6 0 -0.696784 -0.712472 -0.382821 3 6 0 -1.866601 -1.413331 -0.115168 4 6 0 -3.035904 -0.697458 0.188319 5 6 0 -3.035959 0.697170 0.188524 6 6 0 -1.866712 1.413226 -0.114747 7 6 0 0.663514 1.316859 -0.515434 8 6 0 0.663614 -1.316647 -0.515849 9 1 0 -1.873376 -2.501445 -0.110864 10 1 0 -3.946708 -1.241616 0.436059 11 1 0 -3.946807 1.241183 0.436422 12 1 0 -1.873574 2.501339 -0.110118 13 1 0 0.763617 2.269405 0.036549 14 1 0 0.911147 -1.578765 -1.561577 15 16 0 1.680533 0.000042 0.138650 16 1 0 0.911032 1.579330 -1.561077 17 1 0 0.763793 -2.269361 0.035830 18 8 0 1.579270 -0.000191 1.580388 19 8 0 2.990036 0.000188 -0.468661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425011 0.000000 3 C 2.441145 1.389717 0.000000 4 C 2.790210 2.407885 1.404225 0.000000 5 C 2.407885 2.790210 2.431840 1.394628 0.000000 6 C 1.389717 2.441145 2.826557 2.431840 1.404225 7 C 1.494459 2.446667 3.743746 4.270648 3.816501 8 C 2.446667 1.494459 2.563568 3.816501 4.270649 9 H 3.433333 2.158416 1.088144 2.166876 3.416486 10 H 3.879508 3.393017 2.158746 1.089517 2.156300 11 H 3.393017 3.879508 3.417303 2.156300 1.089517 12 H 2.158416 3.433333 3.914679 3.416486 2.166876 13 H 2.175420 3.346674 4.528091 4.823035 4.114827 14 H 3.037379 2.173792 3.136136 4.406592 4.880818 15 S 2.535991 2.535989 3.826774 4.767992 4.767995 16 H 2.173793 3.037386 4.331503 4.880825 4.406592 17 H 3.346678 2.175421 2.770299 4.114830 4.823042 18 O 3.089012 3.089006 4.092176 4.870715 4.870723 19 O 3.756048 3.756048 5.070495 6.101663 6.101664 6 7 8 9 10 6 C 0.000000 7 C 2.563568 0.000000 8 C 3.743747 2.633506 0.000000 9 H 3.914679 4.602058 2.829149 0.000000 10 H 3.417303 5.357731 4.708166 2.486965 0.000000 11 H 2.158746 4.708166 5.357733 4.313456 2.482800 12 H 1.088144 2.829150 4.602060 5.002784 4.313456 13 H 2.770300 1.105463 3.629726 5.453116 5.888467 14 H 4.331493 3.088750 1.106131 3.272534 5.263361 15 S 3.826780 1.787781 1.787781 4.353156 5.770269 16 H 3.136132 1.106131 3.088753 5.148667 5.961873 17 H 4.528098 3.629727 1.105463 2.651423 4.837898 18 O 4.092191 2.639262 2.639260 4.586651 5.778153 19 O 5.070497 2.673671 2.673671 5.480782 7.104858 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 4.837896 2.651430 0.000000 14 H 5.961865 5.148655 4.169434 0.000000 15 S 5.770274 4.353165 2.449729 2.444454 0.000000 16 H 5.263359 3.272524 1.746524 3.158095 2.444454 17 H 5.888476 5.453125 4.538766 1.746523 2.449729 18 O 5.778166 4.586675 2.863529 3.579138 1.445290 19 O 7.104861 5.480786 3.218933 2.830077 1.443477 16 17 18 19 16 H 0.000000 17 H 4.169437 0.000000 18 O 3.579139 2.863528 0.000000 19 O 2.830074 3.218932 2.487743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668959 0.7198847 0.6427976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4496617139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928748944471E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217569 -0.000003538 0.001134675 2 6 -0.000217593 0.000003116 0.001134647 3 6 -0.000514694 0.000043197 -0.000138457 4 6 -0.000894148 -0.000011330 -0.001635537 5 6 -0.000894082 0.000011775 -0.001635375 6 6 -0.000514595 -0.000043209 -0.000138241 7 6 -0.000238810 0.000156583 0.001609793 8 6 -0.000238804 -0.000157178 0.001609891 9 1 -0.000042710 0.000003645 -0.000012395 10 1 -0.000088631 0.000004504 -0.000243641 11 1 -0.000088622 -0.000004431 -0.000243614 12 1 -0.000042695 -0.000003646 -0.000012362 13 1 -0.000028646 -0.000038428 0.000207406 14 1 -0.000044661 -0.000103031 0.000162891 15 16 0.001229793 0.000000038 0.000216911 16 1 -0.000044674 0.000102955 0.000162901 17 1 -0.000028655 0.000038366 0.000207444 18 8 0.003600841 0.000000214 0.000257819 19 8 -0.000691046 0.000000396 -0.002644756 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600841 RMS 0.000815507 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 = 0.004072941 at pt 48 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25554 # 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 -0.698085 0.712454 -0.375506 2 6 0 -0.698031 -0.712389 -0.375724 3 6 0 -1.869773 -1.413189 -0.116080 4 6 0 -3.041528 -0.697461 0.178047 5 6 0 -3.041583 0.697176 0.178253 6 6 0 -1.869884 1.413084 -0.115657 7 6 0 0.661960 1.317821 -0.505248 8 6 0 0.662060 -1.317612 -0.505662 9 1 0 -1.876537 -2.501313 -0.111831 10 1 0 -3.954352 -1.241658 0.418134 11 1 0 -3.954451 1.241230 0.418499 12 1 0 -1.876734 2.501206 -0.111083 13 1 0 0.761471 2.267181 0.052565 14 1 0 0.907985 -1.586766 -1.550122 15 16 0 1.683335 0.000042 0.139132 16 1 0 0.907868 1.587326 -1.549621 17 1 0 0.761647 -2.267141 0.051849 18 8 0 1.596275 -0.000190 1.581767 19 8 0 2.986864 0.000190 -0.481240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424843 0.000000 3 C 2.441006 1.389790 0.000000 4 C 2.790341 2.408083 1.404203 0.000000 5 C 2.408083 2.790341 2.431750 1.394637 0.000000 6 C 1.389790 2.441006 2.826272 2.431750 1.404203 7 C 1.494331 2.447061 3.744268 4.271309 3.816884 8 C 2.447060 1.494331 2.563413 3.816885 4.271310 9 H 3.433157 2.158418 1.088154 2.166821 3.416403 10 H 3.879650 3.393223 2.158767 1.089514 2.156332 11 H 3.393223 3.879650 3.417249 2.156332 1.089514 12 H 2.158418 3.433157 3.914404 3.416403 2.166821 13 H 2.175023 3.345357 4.527362 4.823655 4.116301 14 H 3.040657 2.173254 3.130902 4.401827 4.878807 15 S 2.538414 2.538412 3.832353 4.776228 4.776230 16 H 2.173255 3.040663 4.332830 4.878813 4.401827 17 H 3.345360 2.175024 2.771607 4.116304 4.823662 18 O 3.098849 3.098844 4.110077 4.895491 4.895498 19 O 3.754644 3.754644 5.071282 6.104333 6.104334 6 7 8 9 10 6 C 0.000000 7 C 2.563414 0.000000 8 C 3.744268 2.635434 0.000000 9 H 3.914404 4.602666 2.828556 0.000000 10 H 3.417249 5.358536 4.708548 2.486947 0.000000 11 H 2.158767 4.708548 5.358537 4.313421 2.482888 12 H 1.088154 2.828556 4.602667 5.002519 4.313421 13 H 2.771608 1.105595 3.629358 5.452031 5.889361 14 H 4.332822 3.096598 1.106264 3.264757 5.256943 15 S 3.832358 1.787449 1.787449 4.358032 5.779547 16 H 3.130898 1.106264 3.096601 5.151419 5.959563 17 H 4.527368 3.629359 1.105595 2.653609 4.840085 18 O 4.110091 2.639267 2.639265 4.602642 5.805578 19 O 5.071284 2.672435 2.672435 5.481482 7.108553 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 4.840083 2.653615 0.000000 14 H 5.959556 5.151408 4.176479 0.000000 15 S 5.779552 4.358041 2.448927 2.443912 0.000000 16 H 5.256941 3.264748 1.746607 3.174092 2.443912 17 H 5.889369 5.452039 4.534322 1.746607 2.448927 18 O 5.805589 4.602664 2.859428 3.577667 1.445260 19 O 7.108555 5.481485 3.221268 2.825363 1.443624 16 17 18 19 16 H 0.000000 17 H 4.176482 0.000000 18 O 3.577667 2.859426 0.000000 19 O 2.825360 3.221267 2.487918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699131 0.7180561 0.6410086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3485379330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932866568303E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212454 -0.000003337 0.001092566 2 6 -0.000212475 0.000002939 0.001092541 3 6 -0.000491844 0.000042336 -0.000141576 4 6 -0.000844072 -0.000011462 -0.001583775 5 6 -0.000844015 0.000011890 -0.001583629 6 6 -0.000491761 -0.000042344 -0.000141384 7 6 -0.000231816 0.000152638 0.001574877 8 6 -0.000231809 -0.000153208 0.001574957 9 1 -0.000040810 0.000003574 -0.000012863 10 1 -0.000082756 0.000004430 -0.000235319 11 1 -0.000082749 -0.000004360 -0.000235295 12 1 -0.000040797 -0.000003574 -0.000012833 13 1 -0.000028307 -0.000039090 0.000203049 14 1 -0.000042576 -0.000100979 0.000160986 15 16 0.001168901 0.000000033 0.000218205 16 1 -0.000042587 0.000100908 0.000160999 17 1 -0.000028315 0.000039029 0.000203083 18 8 0.003497438 0.000000210 0.000224276 19 8 -0.000717196 0.000000367 -0.002558865 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497438 RMS 0.000790413 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 = 0.004217367 at pt 48 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.49984 # 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 -0.699338 0.712367 -0.368456 2 6 0 -0.699283 -0.712305 -0.368674 3 6 0 -1.872897 -1.413047 -0.117036 4 6 0 -3.047006 -0.697465 0.167788 5 6 0 -3.047061 0.697183 0.167995 6 6 0 -1.873007 1.412942 -0.116612 7 6 0 0.660403 1.318787 -0.494972 8 6 0 0.660503 -1.318582 -0.495386 9 1 0 -1.879650 -2.501181 -0.112860 10 1 0 -3.961770 -1.241699 0.400274 11 1 0 -3.961868 1.241275 0.400640 12 1 0 -1.879846 2.501074 -0.112109 13 1 0 0.759290 2.264862 0.068760 14 1 0 0.904886 -1.594869 -1.538485 15 16 0 1.686075 0.000042 0.139629 16 1 0 0.904769 1.595424 -1.537983 17 1 0 0.759465 -2.264828 0.068046 18 8 0 1.613303 -0.000189 1.583030 19 8 0 2.983472 0.000192 -0.493795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424672 0.000000 3 C 2.440868 1.389867 0.000000 4 C 2.790471 2.408280 1.404177 0.000000 5 C 2.408280 2.790471 2.431660 1.394648 0.000000 6 C 1.389867 2.440868 2.825988 2.431660 1.404177 7 C 1.494204 2.447454 3.744777 4.271932 3.817225 8 C 2.447454 1.494204 2.563238 3.817225 4.271933 9 H 3.432981 2.158422 1.088163 2.166765 3.416322 10 H 3.879791 3.393428 2.158786 1.089510 2.156364 11 H 3.393428 3.879791 3.417194 2.156364 1.089510 12 H 2.158422 3.432981 3.914130 3.416322 2.166765 13 H 2.174625 3.343996 4.526582 4.824218 4.117739 14 H 3.043985 2.172726 3.125645 4.397062 4.876829 15 S 2.540818 2.540816 3.837835 4.784283 4.784285 16 H 2.172726 3.043991 4.334214 4.876835 4.397062 17 H 3.343999 2.174626 2.772925 4.117741 4.824224 18 O 3.108753 3.108748 4.127951 4.920120 4.920126 19 O 3.753131 3.753131 5.071835 6.106642 6.106643 6 7 8 9 10 6 C 0.000000 7 C 2.563238 0.000000 8 C 3.744778 2.637369 0.000000 9 H 3.914130 4.603263 2.827940 0.000000 10 H 3.417194 5.359294 4.708877 2.486930 0.000000 11 H 2.158786 4.708877 5.359295 4.313385 2.482974 12 H 1.088163 2.827941 4.603264 5.002255 4.313385 13 H 2.772926 1.105727 3.628924 5.450886 5.890185 14 H 4.334206 3.104526 1.106397 3.256908 5.250510 15 S 3.837840 1.787124 1.787123 4.362827 5.788610 16 H 3.125642 1.106397 3.104529 5.154235 5.957290 17 H 4.526588 3.628925 1.105727 2.655846 4.842233 18 O 4.127963 2.639282 2.639280 4.618628 5.832812 19 O 5.071836 2.671207 2.671208 5.481965 7.111824 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 4.842232 2.655852 0.000000 14 H 5.957283 5.154225 4.183535 0.000000 15 S 5.788614 4.362835 2.448135 2.443372 0.000000 16 H 5.250508 3.256900 1.746693 3.190293 2.443372 17 H 5.890192 5.450893 4.529690 1.746693 2.448135 18 O 5.832822 4.618647 2.855312 3.576131 1.445234 19 O 7.111825 5.481967 3.223692 2.820659 1.443768 16 17 18 19 16 H 0.000000 17 H 4.183537 0.000000 18 O 3.576132 2.855311 0.000000 19 O 2.820656 3.223692 2.488085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728215 0.7162678 0.6392613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2493856385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936858714454E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207046 -0.000003119 0.001052084 2 6 -0.000207065 0.000002740 0.001052057 3 6 -0.000469404 0.000041482 -0.000143599 4 6 -0.000796020 -0.000011593 -0.001533256 5 6 -0.000795971 0.000012007 -0.001533124 6 6 -0.000469333 -0.000041486 -0.000143428 7 6 -0.000224744 0.000148688 0.001539647 8 6 -0.000224738 -0.000149237 0.001539711 9 1 -0.000038928 0.000003504 -0.000013179 10 1 -0.000077145 0.000004365 -0.000227265 11 1 -0.000077140 -0.000004298 -0.000227244 12 1 -0.000038917 -0.000003504 -0.000013153 13 1 -0.000027911 -0.000039728 0.000198601 14 1 -0.000040610 -0.000098868 0.000159015 15 16 0.001110344 0.000000029 0.000217950 16 1 -0.000040622 0.000098800 0.000159029 17 1 -0.000027918 0.000039670 0.000198634 18 8 0.003393661 0.000000205 0.000191214 19 8 -0.000740491 0.000000343 -0.002473694 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393661 RMS 0.000765680 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 = 0.004373841 at pt 48 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74414 # 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 -0.700595 0.712280 -0.361451 2 6 0 -0.700540 -0.712220 -0.361669 3 6 0 -1.875970 -1.412905 -0.118033 4 6 0 -3.052339 -0.697471 0.157542 5 6 0 -3.052393 0.697191 0.157749 6 6 0 -1.876080 1.412800 -0.117608 7 6 0 0.658844 1.319755 -0.484610 8 6 0 0.658944 -1.319554 -0.485023 9 1 0 -1.882712 -2.501049 -0.113942 10 1 0 -3.968966 -1.241738 0.382472 11 1 0 -3.969063 1.241320 0.382840 12 1 0 -1.882907 2.500943 -0.113189 13 1 0 0.757076 2.262448 0.085130 14 1 0 0.901848 -1.603073 -1.526666 15 16 0 1.688755 0.000042 0.140141 16 1 0 0.901730 1.603622 -1.526162 17 1 0 0.757250 -2.262419 0.084419 18 8 0 1.630348 -0.000188 1.584171 19 8 0 2.979863 0.000193 -0.506323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424501 0.000000 3 C 2.440732 1.389947 0.000000 4 C 2.790600 2.408475 1.404148 0.000000 5 C 2.408475 2.790600 2.431570 1.394662 0.000000 6 C 1.389947 2.440732 2.825705 2.431571 1.404148 7 C 1.494077 2.447849 3.745276 4.272521 3.817524 8 C 2.447849 1.494077 2.563042 3.817525 4.272522 9 H 3.432805 2.158427 1.088173 2.166708 3.416243 10 H 3.879930 3.393632 2.158804 1.089507 2.156398 11 H 3.393632 3.879930 3.417137 2.156398 1.089507 12 H 2.158427 3.432805 3.913857 3.416243 2.166708 13 H 2.174226 3.342593 4.525752 4.824728 4.119145 14 H 3.047361 2.172208 3.120367 4.392296 4.874885 15 S 2.543201 2.543199 3.843220 4.792160 4.792162 16 H 2.172208 3.047367 4.335653 4.874890 4.392297 17 H 3.342595 2.174227 2.774258 4.119148 4.824734 18 O 3.118709 3.118705 4.145785 4.944595 4.944601 19 O 3.751510 3.751510 5.072153 6.108593 6.108594 6 7 8 9 10 6 C 0.000000 7 C 2.563042 0.000000 8 C 3.745277 2.639309 0.000000 9 H 3.913857 4.603852 2.827304 0.000000 10 H 3.417137 5.360009 4.709156 2.486915 0.000000 11 H 2.158804 4.709156 5.360011 4.313349 2.483059 12 H 1.088173 2.827305 4.603852 5.001992 4.313349 13 H 2.774259 1.105858 3.628421 5.449681 5.890943 14 H 4.335646 3.112532 1.106529 3.248989 5.244063 15 S 3.843224 1.786805 1.786805 4.367539 5.797460 16 H 3.120364 1.106529 3.112535 5.157113 5.955052 17 H 4.525757 3.628422 1.105858 2.658137 4.844351 18 O 4.145795 2.639304 2.639302 4.634596 5.859849 19 O 5.072154 2.669990 2.669991 5.482227 7.114673 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 4.844350 2.658142 0.000000 14 H 5.955046 5.157104 4.190597 0.000000 15 S 5.797463 4.367545 2.447352 2.442835 0.000000 16 H 5.244062 3.248981 1.746780 3.206695 2.442835 17 H 5.890949 5.449687 4.524867 1.746780 2.447352 18 O 5.859858 4.634613 2.851184 3.574529 1.445211 19 O 7.114674 5.482229 3.226205 2.815974 1.443910 16 17 18 19 16 H 0.000000 17 H 4.190599 0.000000 18 O 3.574530 2.851182 0.000000 19 O 2.815971 3.226205 2.488243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756255 0.7145200 0.6375555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1522386915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940727315730E-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=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201493 -0.000002765 0.001013045 2 6 -0.000201508 0.000002406 0.001013025 3 6 -0.000447303 0.000040635 -0.000144765 4 6 -0.000749976 -0.000011612 -0.001483834 5 6 -0.000749935 0.000012013 -0.001483717 6 6 -0.000447242 -0.000040635 -0.000144610 7 6 -0.000217632 0.000144684 0.001504123 8 6 -0.000217625 -0.000145211 0.001504175 9 1 -0.000037076 0.000003435 -0.000013375 10 1 -0.000071785 0.000004307 -0.000219451 11 1 -0.000071780 -0.000004242 -0.000219432 12 1 -0.000037067 -0.000003435 -0.000013351 13 1 -0.000027468 -0.000040341 0.000194064 14 1 -0.000038751 -0.000096694 0.000156977 15 16 0.001054017 0.000000023 0.000216500 16 1 -0.000038761 0.000096629 0.000156993 17 1 -0.000027476 0.000040284 0.000194093 18 8 0.003289948 0.000000200 0.000158872 19 8 -0.000761086 0.000000322 -0.002389330 ------------------------------------------------------------------- Cartesian Forces: Max 0.003289948 RMS 0.000741322 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 = 0.004542640 at pt 48 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98844 # 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 -0.701854 0.712192 -0.354486 2 6 0 -0.701800 -0.712135 -0.354705 3 6 0 -1.878991 -1.412764 -0.119067 4 6 0 -3.057528 -0.697478 0.147305 5 6 0 -3.057583 0.697201 0.147514 6 6 0 -1.879100 1.412660 -0.118640 7 6 0 0.657284 1.320726 -0.474162 8 6 0 0.657384 -1.320528 -0.474575 9 1 0 -1.885721 -2.500919 -0.115071 10 1 0 -3.975943 -1.241777 0.364723 11 1 0 -3.976041 1.241364 0.365093 12 1 0 -1.885914 2.500812 -0.114316 13 1 0 0.754831 2.259935 0.101672 14 1 0 0.898869 -1.611375 -1.514666 15 16 0 1.691375 0.000042 0.140663 16 1 0 0.898750 1.611919 -1.514160 17 1 0 0.755005 -2.259911 0.100963 18 8 0 1.647402 -0.000187 1.585186 19 8 0 2.976038 0.000195 -0.518819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424327 0.000000 3 C 2.440597 1.390031 0.000000 4 C 2.790729 2.408669 1.404115 0.000000 5 C 2.408669 2.790729 2.431481 1.394679 0.000000 6 C 1.390031 2.440597 2.825424 2.431481 1.404115 7 C 1.493951 2.448244 3.745764 4.273078 3.817787 8 C 2.448244 1.493951 2.562829 3.817787 4.273078 9 H 3.432629 2.158435 1.088182 2.166650 3.416165 10 H 3.880067 3.393835 2.158819 1.089504 2.156433 11 H 3.393835 3.880067 3.417079 2.156433 1.089504 12 H 2.158435 3.432629 3.913585 3.416165 2.166650 13 H 2.173826 3.341145 4.524872 4.825190 4.120527 14 H 3.050786 2.171700 3.115068 4.387532 4.872974 15 S 2.545560 2.545558 3.848505 4.799860 4.799862 16 H 2.171701 3.050790 4.337147 4.872978 4.387532 17 H 3.341148 2.173827 2.775609 4.120529 4.825195 18 O 3.128708 3.128704 4.163568 4.968912 4.968916 19 O 3.749778 3.749778 5.072235 6.110188 6.110188 6 7 8 9 10 6 C 0.000000 7 C 2.562829 0.000000 8 C 3.745765 2.641254 0.000000 9 H 3.913585 4.604431 2.826649 0.000000 10 H 3.417079 5.360685 4.709389 2.486900 0.000000 11 H 2.158819 4.709388 5.360686 4.313314 2.483142 12 H 1.088182 2.826649 4.604431 5.001731 4.313314 13 H 2.775610 1.105990 3.627846 5.448414 5.891640 14 H 4.337140 3.120613 1.106660 3.241002 5.237604 15 S 3.848509 1.786494 1.786494 4.372163 5.806101 16 H 3.115065 1.106660 3.120615 5.160054 5.952850 17 H 4.524877 3.627847 1.105990 2.660486 4.846446 18 O 4.163578 2.639329 2.639327 4.650536 5.886687 19 O 5.072235 2.668786 2.668787 5.482270 7.117105 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 4.846445 2.660491 0.000000 14 H 5.952844 5.160046 4.197658 0.000000 15 S 5.806104 4.372169 2.446579 2.442303 0.000000 16 H 5.237603 3.240995 1.746869 3.223294 2.442303 17 H 5.891645 5.448420 4.519846 1.746869 2.446579 18 O 5.886695 4.650551 2.847042 3.572857 1.445191 19 O 7.117106 5.482271 3.228807 2.811316 1.444049 16 17 18 19 16 H 0.000000 17 H 4.197660 0.000000 18 O 3.572858 2.847041 0.000000 19 O 2.811314 3.228807 2.488395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783290 0.7128126 0.6358907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0571210399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000329 0.000000 0.000228 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944474304612E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-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 -0.000195779 -0.000002411 0.000975286 2 6 -0.000195793 0.000002068 0.000975260 3 6 -0.000425732 0.000039796 -0.000145195 4 6 -0.000705788 -0.000011650 -0.001435442 5 6 -0.000705753 0.000012037 -0.001435338 6 6 -0.000425681 -0.000039793 -0.000145061 7 6 -0.000210514 0.000140615 0.001468353 8 6 -0.000210507 -0.000141124 0.001468394 9 1 -0.000035259 0.000003367 -0.000013473 10 1 -0.000066663 0.000004254 -0.000211847 11 1 -0.000066659 -0.000004192 -0.000211831 12 1 -0.000035251 -0.000003367 -0.000013451 13 1 -0.000026987 -0.000040924 0.000189439 14 1 -0.000036985 -0.000094451 0.000154874 15 16 0.000999832 0.000000021 0.000214115 16 1 -0.000036995 0.000094388 0.000154890 17 1 -0.000026994 0.000040868 0.000189466 18 8 0.003186626 0.000000192 0.000127434 19 8 -0.000779119 0.000000303 -0.002305872 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186626 RMS 0.000717349 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 = 0.004724140 at pt 48 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23274 # 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 -0.703114 0.712104 -0.347561 2 6 0 -0.703060 -0.712049 -0.347779 3 6 0 -1.881958 -1.412625 -0.120135 4 6 0 -3.062575 -0.697486 0.137078 5 6 0 -3.062629 0.697212 0.137288 6 6 0 -1.882067 1.412520 -0.119707 7 6 0 0.655723 1.321698 -0.463629 8 6 0 0.655823 -1.321503 -0.464042 9 1 0 -1.888673 -2.500789 -0.116242 10 1 0 -3.982706 -1.241816 0.347024 11 1 0 -3.982803 1.241407 0.347395 12 1 0 -1.888867 2.500682 -0.115486 13 1 0 0.752559 2.257321 0.118381 14 1 0 0.895945 -1.619772 -1.502484 15 16 0 1.693935 0.000042 0.141196 16 1 0 0.895825 1.620311 -1.501977 17 1 0 0.752732 -2.257302 0.117674 18 8 0 1.664461 -0.000186 1.586071 19 8 0 2.971998 0.000197 -0.531281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424153 0.000000 3 C 2.440465 1.390118 0.000000 4 C 2.790856 2.408861 1.404080 0.000000 5 C 2.408861 2.790856 2.431391 1.394698 0.000000 6 C 1.390118 2.440465 2.825144 2.431391 1.404080 7 C 1.493825 2.448640 3.746242 4.273604 3.818014 8 C 2.448640 1.493825 2.562598 3.818014 4.273605 9 H 3.432454 2.158443 1.088192 2.166591 3.416088 10 H 3.880203 3.394036 2.158832 1.089501 2.156469 11 H 3.394036 3.880203 3.417019 2.156469 1.089501 12 H 2.158443 3.432454 3.913315 3.416088 2.166591 13 H 2.173426 3.339654 4.523944 4.825607 4.121888 14 H 3.054257 2.171203 3.109750 4.382769 4.871096 15 S 2.547893 2.547892 3.853690 4.807385 4.807386 16 H 2.171203 3.054261 4.338694 4.871100 4.382769 17 H 3.339656 2.173426 2.776981 4.121889 4.825611 18 O 3.138742 3.138739 4.181292 4.993063 4.993067 19 O 3.747935 3.747935 5.072080 6.111427 6.111428 6 7 8 9 10 6 C 0.000000 7 C 2.562598 0.000000 8 C 3.746243 2.643201 0.000000 9 H 3.913315 4.605001 2.825976 0.000000 10 H 3.417019 5.361323 4.709579 2.486886 0.000000 11 H 2.158832 4.709578 5.361324 4.313278 2.483223 12 H 1.088192 2.825977 4.605001 5.001471 4.313278 13 H 2.776982 1.106121 3.627197 5.447087 5.892280 14 H 4.338688 3.128765 1.106790 3.232949 5.231134 15 S 3.853693 1.786189 1.786189 4.376701 5.814536 16 H 3.109748 1.106790 3.128767 5.163057 5.950684 17 H 4.523948 3.627198 1.106121 2.662898 4.848524 18 O 4.181301 2.639356 2.639354 4.666438 5.913322 19 O 5.072080 2.667597 2.667598 5.482090 7.119124 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 4.848523 2.662902 0.000000 14 H 5.950679 5.163050 4.204713 0.000000 15 S 5.814538 4.376705 2.445816 2.441776 0.000000 16 H 5.231133 3.232943 1.746959 3.240083 2.441775 17 H 5.892285 5.447092 4.514623 1.746959 2.445816 18 O 5.913329 4.666452 2.842889 3.571113 1.445176 19 O 7.119125 5.482091 3.231499 2.806694 1.444186 16 17 18 19 16 H 0.000000 17 H 4.204715 0.000000 18 O 3.571113 2.842888 0.000000 19 O 2.806691 3.231499 2.488541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809353 0.7111454 0.6342666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9640505344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948101616037E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189983 -0.000002006 0.000938683 2 6 -0.000189996 0.000001679 0.000938665 3 6 -0.000404652 0.000038963 -0.000145041 4 6 -0.000663421 -0.000011639 -0.001387994 5 6 -0.000663391 0.000012014 -0.001387900 6 6 -0.000404609 -0.000038957 -0.000144919 7 6 -0.000203413 0.000136486 0.001432370 8 6 -0.000203406 -0.000136977 0.001432402 9 1 -0.000033484 0.000003300 -0.000013493 10 1 -0.000061770 0.000004207 -0.000204439 11 1 -0.000061766 -0.000004147 -0.000204424 12 1 -0.000033478 -0.000003299 -0.000013475 13 1 -0.000026475 -0.000041476 0.000184733 14 1 -0.000035307 -0.000092143 0.000152706 15 16 0.000947696 0.000000018 0.000211042 16 1 -0.000035317 0.000092084 0.000152723 17 1 -0.000026481 0.000041420 0.000184758 18 8 0.003083940 0.000000185 0.000097032 19 8 -0.000794689 0.000000288 -0.002223428 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083940 RMS 0.000693767 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 = 0.004917843 at pt 48 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47704 # 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 -0.704374 0.712016 -0.340672 2 6 0 -0.704320 -0.711963 -0.340891 3 6 0 -1.884870 -1.412486 -0.121235 4 6 0 -3.067481 -0.697495 0.126860 5 6 0 -3.067535 0.697224 0.127070 6 6 0 -1.884978 1.412381 -0.120806 7 6 0 0.654163 1.322670 -0.453014 8 6 0 0.654263 -1.322479 -0.453426 9 1 0 -1.891569 -2.500659 -0.117451 10 1 0 -3.989256 -1.241853 0.329371 11 1 0 -3.989353 1.241450 0.329744 12 1 0 -1.891762 2.500553 -0.116693 13 1 0 0.750259 2.254603 0.135254 14 1 0 0.893075 -1.628261 -1.490122 15 16 0 1.696435 0.000042 0.141737 16 1 0 0.892954 1.628795 -1.489613 17 1 0 0.750432 -2.254590 0.134549 18 8 0 1.681519 -0.000185 1.586823 19 8 0 2.967745 0.000198 -0.543705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423979 0.000000 3 C 2.440334 1.390208 0.000000 4 C 2.790982 2.409051 1.404042 0.000000 5 C 2.409051 2.790982 2.431301 1.394719 0.000000 6 C 1.390208 2.440334 2.824867 2.431301 1.404042 7 C 1.493701 2.449036 3.746710 4.274102 3.818208 8 C 2.449036 1.493701 2.562352 3.818208 4.274103 9 H 3.432279 2.158453 1.088201 2.166532 3.416013 10 H 3.880336 3.394236 2.158843 1.089498 2.156505 11 H 3.394236 3.880336 3.416958 2.156505 1.089498 12 H 2.158453 3.432279 3.913047 3.416013 2.166532 13 H 2.173026 3.338118 4.522967 4.825981 4.123233 14 H 3.057773 2.170715 3.104414 4.378009 4.869253 15 S 2.550198 2.550197 3.858773 4.814735 4.814736 16 H 2.170716 3.057776 4.340294 4.869256 4.378009 17 H 3.338120 2.173026 2.778377 4.123235 4.825985 18 O 3.148803 3.148800 4.198950 5.017044 5.017048 19 O 3.745980 3.745980 5.071688 6.112314 6.112314 6 7 8 9 10 6 C 0.000000 7 C 2.562352 0.000000 8 C 3.746711 2.645149 0.000000 9 H 3.913048 4.605562 2.825288 0.000000 10 H 3.416958 5.361925 4.709729 2.486872 0.000000 11 H 2.158843 4.709728 5.361926 4.313242 2.483303 12 H 1.088201 2.825288 4.605562 5.001213 4.313242 13 H 2.778378 1.106252 3.626469 5.445699 5.892868 14 H 4.340289 3.136983 1.106920 3.224833 5.224656 15 S 3.858776 1.785890 1.785890 4.381148 5.822765 16 H 3.104412 1.106920 3.136985 5.166120 5.948555 17 H 4.522971 3.626470 1.106252 2.665375 4.850591 18 O 4.198958 2.639383 2.639381 4.682295 5.939749 19 O 5.071688 2.666424 2.666425 5.481689 7.120731 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 H 4.850590 2.665379 0.000000 14 H 5.948550 5.166113 4.211755 0.000000 15 S 5.822767 4.381152 2.445064 2.441254 0.000000 16 H 5.224655 3.224828 1.747051 3.257056 2.441254 17 H 5.892873 5.445704 4.509193 1.747051 2.445064 18 O 5.939755 4.682307 2.838727 3.569295 1.445163 19 O 7.120732 5.481689 3.234280 2.802113 1.444320 16 17 18 19 16 H 0.000000 17 H 4.211756 0.000000 18 O 3.569295 2.838726 0.000000 19 O 2.802111 3.234280 2.488680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834471 0.7095184 0.6326827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8730391470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951611188214E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184107 -0.000001598 0.000903141 2 6 -0.000184116 0.000001287 0.000903124 3 6 -0.000384148 0.000038138 -0.000144386 4 6 -0.000622779 -0.000011640 -0.001341451 5 6 -0.000622755 0.000012003 -0.001341370 6 6 -0.000384112 -0.000038130 -0.000144281 7 6 -0.000196341 0.000132280 0.001396237 8 6 -0.000196335 -0.000132755 0.001396259 9 1 -0.000031752 0.000003234 -0.000013448 10 1 -0.000057095 0.000004162 -0.000197204 11 1 -0.000057093 -0.000004104 -0.000197191 12 1 -0.000031747 -0.000003233 -0.000013432 13 1 -0.000025936 -0.000041994 0.000179953 14 1 -0.000033707 -0.000089774 0.000150481 15 16 0.000897542 0.000000016 0.000207393 16 1 -0.000033716 0.000089718 0.000150500 17 1 -0.000025942 0.000041939 0.000179976 18 8 0.002982083 0.000000176 0.000067753 19 8 -0.000807945 0.000000274 -0.002142055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982083 RMS 0.000670584 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 = 0.005126065 at pt 48 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72134 # 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 -0.705633 0.711927 -0.333820 2 6 0 -0.705579 -0.711877 -0.334038 3 6 0 -1.887725 -1.412348 -0.122365 4 6 0 -3.072245 -0.697505 0.116650 5 6 0 -3.072299 0.697236 0.116861 6 6 0 -1.887833 1.412243 -0.121936 7 6 0 0.652603 1.323641 -0.442317 8 6 0 0.652704 -1.323454 -0.442729 9 1 0 -1.894406 -2.500531 -0.118695 10 1 0 -3.995596 -1.241889 0.311763 11 1 0 -3.995692 1.241491 0.312137 12 1 0 -1.894598 2.500425 -0.117936 13 1 0 0.747935 2.251780 0.152286 14 1 0 0.890258 -1.636839 -1.477579 15 16 0 1.698876 0.000042 0.142285 16 1 0 0.890136 1.637368 -1.477068 17 1 0 0.748108 -2.251771 0.151583 18 8 0 1.698572 -0.000184 1.587440 19 8 0 2.963278 0.000200 -0.556088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423805 0.000000 3 C 2.440205 1.390300 0.000000 4 C 2.791107 2.409240 1.404001 0.000000 5 C 2.409240 2.791107 2.431212 1.394741 0.000000 6 C 1.390300 2.440205 2.824592 2.431212 1.404001 7 C 1.493577 2.449432 3.747169 4.274573 3.818372 8 C 2.449432 1.493577 2.562091 3.818372 4.274574 9 H 3.432106 2.158464 1.088210 2.166471 3.415939 10 H 3.880468 3.394434 2.158853 1.089495 2.156542 11 H 3.394435 3.880468 3.416897 2.156542 1.089495 12 H 2.158464 3.432106 3.912782 3.415939 2.166471 13 H 2.172626 3.336536 4.521943 4.826316 4.124567 14 H 3.061333 2.170239 3.099063 4.373254 4.867443 15 S 2.552474 2.552473 3.863753 4.821911 4.821913 16 H 2.170239 3.061336 4.341947 4.867447 4.373254 17 H 3.336538 2.172627 2.779800 4.124568 4.826320 18 O 3.158884 3.158881 4.216535 5.040851 5.040855 19 O 3.743911 3.743911 5.071058 6.112848 6.112848 6 7 8 9 10 6 C 0.000000 7 C 2.562091 0.000000 8 C 3.747169 2.647095 0.000000 9 H 3.912782 4.606114 2.824585 0.000000 10 H 3.416897 5.362494 4.709841 2.486860 0.000000 11 H 2.158853 4.709841 5.362495 4.313207 2.483381 12 H 1.088210 2.824585 4.606114 5.000957 4.313207 13 H 2.779801 1.106382 3.625660 5.444250 5.893407 14 H 4.341942 3.145264 1.107048 3.216658 5.218170 15 S 3.863756 1.785598 1.785598 4.385505 5.830792 16 H 3.099061 1.107048 3.145266 5.169242 5.946463 17 H 4.521946 3.625660 1.106382 2.667923 4.852653 18 O 4.216541 2.639409 2.639408 4.698099 5.965965 19 O 5.071058 2.665269 2.665270 5.481064 7.121930 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 4.852653 2.667926 0.000000 14 H 5.946459 5.169236 4.218775 0.000000 15 S 5.830794 4.385509 2.444322 2.440738 0.000000 16 H 5.218170 3.216653 1.747145 3.274207 2.440738 17 H 5.893411 5.444254 4.503551 1.747145 2.444322 18 O 5.965971 4.698109 2.834558 3.567401 1.445155 19 O 7.121930 5.481064 3.237151 2.797579 1.444451 16 17 18 19 16 H 0.000000 17 H 4.218777 0.000000 18 O 3.567401 2.834557 0.000000 19 O 2.797577 3.237152 2.488813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858670 0.7079314 0.6311387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7840975068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955004963199E-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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178154 -0.000001234 0.000868583 2 6 -0.000178164 0.000000936 0.000868565 3 6 -0.000364274 0.000037323 -0.000143308 4 6 -0.000583786 -0.000011684 -0.001295773 5 6 -0.000583764 0.000012035 -0.001295697 6 6 -0.000364244 -0.000037312 -0.000143215 7 6 -0.000189327 0.000128035 0.001359988 8 6 -0.000189321 -0.000128490 0.001360002 9 1 -0.000030068 0.000003168 -0.000013353 10 1 -0.000052633 0.000004120 -0.000190137 11 1 -0.000052631 -0.000004064 -0.000190126 12 1 -0.000030063 -0.000003167 -0.000013338 13 1 -0.000025375 -0.000042475 0.000175107 14 1 -0.000032178 -0.000087346 0.000148201 15 16 0.000849312 0.000000010 0.000203306 16 1 -0.000032187 0.000087289 0.000148219 17 1 -0.000025381 0.000042423 0.000175130 18 8 0.002881201 0.000000172 0.000039690 19 8 -0.000818963 0.000000261 -0.002061846 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881201 RMS 0.000647804 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 = 0.005347921 at pt 48 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96564 # 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 -0.706890 0.711839 -0.327001 2 6 0 -0.706836 -0.711791 -0.327220 3 6 0 -1.890522 -1.412212 -0.123523 4 6 0 -3.076870 -0.697516 0.106449 5 6 0 -3.076924 0.697250 0.106660 6 6 0 -1.890630 1.412107 -0.123094 7 6 0 0.651045 1.324611 -0.431541 8 6 0 0.651146 -1.324427 -0.431953 9 1 0 -1.897184 -2.500405 -0.119972 10 1 0 -4.001728 -1.241925 0.294198 11 1 0 -4.001824 1.241532 0.294573 12 1 0 -1.897375 2.500298 -0.119211 13 1 0 0.745588 2.248847 0.169474 14 1 0 0.887492 -1.645502 -1.464855 15 16 0 1.701258 0.000042 0.142840 16 1 0 0.887370 1.646026 -1.464342 17 1 0 0.745760 -2.248844 0.168772 18 8 0 1.715617 -0.000183 1.587918 19 8 0 2.958599 0.000201 -0.568427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423630 0.000000 3 C 2.440078 1.390394 0.000000 4 C 2.791230 2.409426 1.403958 0.000000 5 C 2.409426 2.791230 2.431124 1.394766 0.000000 6 C 1.390394 2.440078 2.824319 2.431124 1.403958 7 C 1.493454 2.449828 3.747618 4.275018 3.818507 8 C 2.449828 1.493454 2.561818 3.818507 4.275019 9 H 3.431934 2.158476 1.088219 2.166410 3.415866 10 H 3.880598 3.394631 2.158861 1.089493 2.156579 11 H 3.394631 3.880598 3.416834 2.156579 1.089493 12 H 2.158476 3.431934 3.912518 3.415866 2.166410 13 H 2.172228 3.334909 4.520871 4.826615 4.125893 14 H 3.064934 2.169772 3.093697 4.368506 4.865670 15 S 2.554718 2.554717 3.868629 4.828915 4.828916 16 H 2.169773 3.064937 4.343650 4.865672 4.368506 17 H 3.334910 2.172228 2.781254 4.125894 4.826618 18 O 3.168979 3.168977 4.234040 5.064480 5.064483 19 O 3.741727 3.741727 5.070190 6.113031 6.113031 6 7 8 9 10 6 C 0.000000 7 C 2.561818 0.000000 8 C 3.747618 2.649039 0.000000 9 H 3.912518 4.606657 2.823869 0.000000 10 H 3.416834 5.363031 4.709919 2.486848 0.000000 11 H 2.158861 4.709919 5.363032 4.313171 2.483457 12 H 1.088219 2.823869 4.606658 5.000703 4.313171 13 H 2.781254 1.106512 3.624766 5.442740 5.893900 14 H 4.343646 3.153604 1.107175 3.208425 5.211681 15 S 3.868631 1.785313 1.785313 4.389771 5.838617 16 H 3.093695 1.107175 3.153605 5.172423 5.944410 17 H 4.520874 3.624766 1.106512 2.670544 4.854715 18 O 4.234046 2.639433 2.639432 4.713844 5.991967 19 O 5.070190 2.664133 2.664133 5.480216 7.122721 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 4.854714 2.670547 0.000000 14 H 5.944406 5.172418 4.225769 0.000000 15 S 5.838618 4.389774 2.443592 2.440228 0.000000 16 H 5.211681 3.208421 1.747241 3.291528 2.440228 17 H 5.893904 5.442743 4.497692 1.747241 2.443592 18 O 5.991972 4.713853 2.830385 3.565430 1.445149 19 O 7.122721 5.480216 3.240112 2.793100 1.444578 16 17 18 19 16 H 0.000000 17 H 4.225770 0.000000 18 O 3.565430 2.830384 0.000000 19 O 2.793098 3.240112 2.488941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881974 0.7063843 0.6296344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6972327161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958284886119E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172236 -0.000000758 0.000834967 2 6 -0.000172244 0.000000475 0.000834951 3 6 -0.000344867 0.000036513 -0.000141907 4 6 -0.000546476 -0.000011618 -0.001250906 5 6 -0.000546458 0.000011960 -0.001250840 6 6 -0.000344841 -0.000036501 -0.000141825 7 6 -0.000182372 0.000123732 0.001323669 8 6 -0.000182365 -0.000124176 0.001323680 9 1 -0.000028433 0.000003104 -0.000013217 10 1 -0.000048375 0.000004080 -0.000183228 11 1 -0.000048373 -0.000004027 -0.000183218 12 1 -0.000028429 -0.000003102 -0.000013204 13 1 -0.000024797 -0.000042922 0.000170204 14 1 -0.000030716 -0.000084865 0.000145871 15 16 0.000802944 0.000000008 0.000198870 16 1 -0.000030724 0.000084811 0.000145889 17 1 -0.000024803 0.000042871 0.000170225 18 8 0.002781414 0.000000165 0.000012874 19 8 -0.000827849 0.000000249 -0.001982852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781414 RMS 0.000625427 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 = 0.005584979 at pt 48 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.20994 # 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 -0.708143 0.711751 -0.320216 2 6 0 -0.708089 -0.711705 -0.320435 3 6 0 -1.893261 -1.412077 -0.124709 4 6 0 -3.081355 -0.697527 0.096255 5 6 0 -3.081408 0.697265 0.096467 6 6 0 -1.893369 1.411972 -0.124279 7 6 0 0.649489 1.325578 -0.420685 8 6 0 0.649590 -1.325398 -0.421097 9 1 0 -1.899900 -2.500279 -0.121278 10 1 0 -4.007654 -1.241960 0.276676 11 1 0 -4.007750 1.241571 0.277052 12 1 0 -1.900091 2.500173 -0.120516 13 1 0 0.743218 2.245804 0.186812 14 1 0 0.884777 -1.654247 -1.451951 15 16 0 1.703581 0.000042 0.143401 16 1 0 0.884653 1.654766 -1.451436 17 1 0 0.743389 -2.245807 0.186113 18 8 0 1.732648 -0.000182 1.588256 19 8 0 2.953708 0.000203 -0.580718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423456 0.000000 3 C 2.439953 1.390489 0.000000 4 C 2.791352 2.409610 1.403914 0.000000 5 C 2.409610 2.791352 2.431036 1.394792 0.000000 6 C 1.390489 2.439953 2.824049 2.431036 1.403914 7 C 1.493333 2.450223 3.748057 4.275439 3.818615 8 C 2.450223 1.493333 2.561532 3.818615 4.275439 9 H 3.431763 2.158489 1.088228 2.166349 3.415795 10 H 3.880726 3.394826 2.158868 1.089490 2.156617 11 H 3.394826 3.880726 3.416771 2.156617 1.089490 12 H 2.158489 3.431763 3.912258 3.415795 2.166349 13 H 2.171830 3.333235 4.519752 4.826879 4.127215 14 H 3.068577 2.169317 3.088318 4.363766 4.863931 15 S 2.556928 2.556928 3.873400 4.835745 4.835746 16 H 2.169317 3.068579 4.345404 4.863934 4.363766 17 H 3.333236 2.171831 2.782740 4.127216 4.826881 18 O 3.179084 3.179082 4.251460 5.087925 5.087927 19 O 3.739428 3.739428 5.069081 6.112864 6.112864 6 7 8 9 10 6 C 0.000000 7 C 2.561532 0.000000 8 C 3.748057 2.650976 0.000000 9 H 3.912258 4.607192 2.823143 0.000000 10 H 3.416771 5.363539 4.709965 2.486837 0.000000 11 H 2.158868 4.709964 5.363539 4.313136 2.483531 12 H 1.088228 2.823143 4.607192 5.000452 4.313136 13 H 2.782740 1.106641 3.623784 5.441167 5.894350 14 H 4.345400 3.161997 1.107301 3.200139 5.205191 15 S 3.873402 1.785034 1.785034 4.393943 5.846241 16 H 3.088317 1.107300 3.161998 5.175660 5.942396 17 H 4.519755 3.623784 1.106641 2.673242 4.856781 18 O 4.251465 2.639454 2.639453 4.729524 6.017751 19 O 5.069081 2.663016 2.663017 5.479143 7.123107 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 4.856781 2.673245 0.000000 14 H 5.942392 5.175656 4.232728 0.000000 15 S 5.846242 4.393946 2.442873 2.439725 0.000000 16 H 5.205190 3.200135 1.747338 3.309013 2.439725 17 H 5.894353 5.441170 4.491611 1.747338 2.442873 18 O 6.017755 4.729532 2.826212 3.563379 1.445147 19 O 7.123108 5.479143 3.243162 2.788678 1.444703 16 17 18 19 16 H 0.000000 17 H 4.232729 0.000000 18 O 3.563380 2.826211 0.000000 19 O 2.788677 3.243162 2.489063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904403 0.7048769 0.6281695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6124511585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961452904409E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166292 -0.000000308 0.000802234 2 6 -0.000166298 0.000000037 0.000802221 3 6 -0.000326083 0.000035713 -0.000140202 4 6 -0.000510725 -0.000011578 -0.001206856 5 6 -0.000510710 0.000011909 -0.001206798 6 6 -0.000326062 -0.000035699 -0.000140131 7 6 -0.000175490 0.000119399 0.001287321 8 6 -0.000175484 -0.000119827 0.001287327 9 1 -0.000026848 0.000003040 -0.000013046 10 1 -0.000044314 0.000004042 -0.000176468 11 1 -0.000044313 -0.000003990 -0.000176460 12 1 -0.000026845 -0.000003038 -0.000013034 13 1 -0.000024205 -0.000043331 0.000165249 14 1 -0.000029317 -0.000082335 0.000143492 15 16 0.000758387 0.000000006 0.000194160 16 1 -0.000029325 0.000082283 0.000143510 17 1 -0.000024210 0.000043281 0.000165269 18 8 0.002682819 0.000000159 -0.000012653 19 8 -0.000834685 0.000000238 -0.001905134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682819 RMS 0.000603457 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 = 0.005838038 at pt 48 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45424 # 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 -0.709392 0.711663 -0.313464 2 6 0 -0.709338 -0.711619 -0.313683 3 6 0 -1.895940 -1.411943 -0.125921 4 6 0 -3.085700 -0.697540 0.086071 5 6 0 -3.085754 0.697280 0.086283 6 6 0 -1.896047 1.411839 -0.125490 7 6 0 0.647935 1.326542 -0.409753 8 6 0 0.648036 -1.326365 -0.410165 9 1 0 -1.902555 -2.500155 -0.122611 10 1 0 -4.013375 -1.241994 0.259195 11 1 0 -4.013470 1.241610 0.259572 12 1 0 -1.902746 2.500049 -0.121848 13 1 0 0.740827 2.242648 0.204299 14 1 0 0.882111 -1.663070 -1.438867 15 16 0 1.705845 0.000042 0.143966 16 1 0 0.881986 1.663585 -1.438349 17 1 0 0.740998 -2.242656 0.203601 18 8 0 1.749663 -0.000181 1.588450 19 8 0 2.948607 0.000204 -0.592960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423282 0.000000 3 C 2.439830 1.390587 0.000000 4 C 2.791473 2.409792 1.403867 0.000000 5 C 2.409792 2.791473 2.430948 1.394819 0.000000 6 C 1.390587 2.439830 2.823782 2.430948 1.403867 7 C 1.493213 2.450616 3.748488 4.275837 3.818698 8 C 2.450616 1.493213 2.561236 3.818698 4.275837 9 H 3.431594 2.158502 1.088237 2.166288 3.415726 10 H 3.880853 3.395018 2.158873 1.089488 2.156655 11 H 3.395018 3.880853 3.416707 2.156655 1.089488 12 H 2.158502 3.431594 3.912000 3.415726 2.166288 13 H 2.171435 3.331513 4.518586 4.827110 4.128536 14 H 3.072258 2.168872 3.082930 4.359038 4.862230 15 S 2.559104 2.559104 3.878065 4.842404 4.842405 16 H 2.168872 3.072260 4.347207 4.862232 4.359038 17 H 3.331514 2.171435 2.784261 4.128537 4.827112 18 O 3.189193 3.189192 4.268789 5.111183 5.111185 19 O 3.737011 3.737011 5.067733 6.112348 6.112347 6 7 8 9 10 6 C 0.000000 7 C 2.561236 0.000000 8 C 3.748488 2.652907 0.000000 9 H 3.912000 4.607717 2.822407 0.000000 10 H 3.416707 5.364017 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364018 4.313100 2.483604 12 H 1.088237 2.822407 4.607717 5.000204 4.313100 13 H 2.784261 1.106770 3.622710 5.439533 5.894759 14 H 4.347204 3.170440 1.107425 3.191802 5.198702 15 S 3.878067 1.784762 1.784762 4.398022 5.853666 16 H 3.082928 1.107425 3.170441 5.178954 5.940422 17 H 4.518588 3.622711 1.106770 2.676022 4.858856 18 O 4.268794 2.639472 2.639471 4.745134 6.043313 19 O 5.067733 2.661921 2.661922 5.477846 7.123091 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 4.858855 2.676024 0.000000 14 H 5.940419 5.178950 4.239645 0.000000 15 S 5.853667 4.398024 2.442167 2.439229 0.000000 16 H 5.198701 3.191799 1.747436 3.326655 2.439229 17 H 5.894762 5.439535 4.485304 1.747436 2.442167 18 O 6.043316 4.745141 2.822040 3.561249 1.445149 19 O 7.123091 5.477845 3.246300 2.784321 1.444825 16 17 18 19 16 H 0.000000 17 H 4.239645 0.000000 18 O 3.561250 2.822039 0.000000 19 O 2.784320 3.246301 2.489180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925977 0.7034091 0.6267437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5297580954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000291 0.000000 0.000273 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964510966089E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160361 0.000000151 0.000770355 2 6 -0.000160366 -0.000000411 0.000770343 3 6 -0.000307883 0.000034923 -0.000138242 4 6 -0.000476513 -0.000011526 -0.001163603 5 6 -0.000476500 0.000011846 -0.001163550 6 6 -0.000307864 -0.000034907 -0.000138181 7 6 -0.000168689 0.000115041 0.001250978 8 6 -0.000168683 -0.000115454 0.001250981 9 1 -0.000025313 0.000002976 -0.000012847 10 1 -0.000040445 0.000004005 -0.000169855 11 1 -0.000040444 -0.000003955 -0.000169848 12 1 -0.000025311 -0.000002975 -0.000012836 13 1 -0.000023601 -0.000043701 0.000160250 14 1 -0.000027979 -0.000079761 0.000141069 15 16 0.000715594 0.000000005 0.000189232 16 1 -0.000027986 0.000079711 0.000141087 17 1 -0.000023606 0.000043653 0.000160269 18 8 0.002585500 0.000000152 -0.000036865 19 8 -0.000839549 0.000000228 -0.001828740 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585500 RMS 0.000581895 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 = 0.006108110 at pt 48 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69854 # 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 -0.710636 0.711576 -0.306745 2 6 0 -0.710582 -0.711534 -0.306964 3 6 0 -1.898558 -1.411811 -0.127158 4 6 0 -3.089907 -0.697553 0.075895 5 6 0 -3.089960 0.697296 0.076107 6 6 0 -1.898666 1.411707 -0.126727 7 6 0 0.646384 1.327500 -0.398744 8 6 0 0.646485 -1.327327 -0.399156 9 1 0 -1.905146 -2.500032 -0.123972 10 1 0 -4.018893 -1.242027 0.241756 11 1 0 -4.018988 1.241648 0.242133 12 1 0 -1.905337 2.499926 -0.123208 13 1 0 0.738416 2.239376 0.221928 14 1 0 0.879493 -1.671968 -1.425602 15 16 0 1.708049 0.000042 0.144536 16 1 0 0.879368 1.672478 -1.425082 17 1 0 0.738587 -2.239389 0.221232 18 8 0 1.766658 -0.000181 1.588500 19 8 0 2.943295 0.000206 -0.605150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423110 0.000000 3 C 2.439709 1.390685 0.000000 4 C 2.791592 2.409972 1.403819 0.000000 5 C 2.409972 2.791592 2.430862 1.394848 0.000000 6 C 1.390685 2.439709 2.823518 2.430862 1.403819 7 C 1.493094 2.451008 3.748909 4.276212 3.818758 8 C 2.451008 1.493095 2.560930 3.818758 4.276213 9 H 3.431426 2.158517 1.088245 2.166226 3.415658 10 H 3.880977 3.395208 2.158876 1.089485 2.156694 11 H 3.395208 3.880977 3.416643 2.156694 1.089485 12 H 2.158517 3.431426 3.911745 3.415658 2.166226 13 H 2.171041 3.329743 4.517373 4.827311 4.129860 14 H 3.075977 2.168438 3.077532 4.354322 4.860566 15 S 2.561244 2.561244 3.882623 4.848890 4.848891 16 H 2.168438 3.075979 4.349060 4.860568 4.354322 17 H 3.329745 2.171042 2.785820 4.129860 4.827313 18 O 3.199302 3.199301 4.286023 5.134250 5.134252 19 O 3.734475 3.734475 5.066143 6.111482 6.111482 6 7 8 9 10 6 C 0.000000 7 C 2.560930 0.000000 8 C 3.748909 2.654827 0.000000 9 H 3.911746 4.608233 2.821663 0.000000 10 H 3.416643 5.364469 4.709968 2.486817 0.000000 11 H 2.158876 4.709968 5.364469 4.313065 2.483675 12 H 1.088245 2.821663 4.608233 4.999958 4.313065 13 H 2.785820 1.106897 3.621542 5.437836 5.895129 14 H 4.349057 3.178928 1.107547 3.183418 5.192218 15 S 3.882625 1.784497 1.784497 4.402005 5.860892 16 H 3.077531 1.107547 3.178929 5.182301 5.938489 17 H 4.517375 3.621543 1.106897 2.678885 4.860943 18 O 4.286027 2.639486 2.639486 4.760668 6.068649 19 O 5.066143 2.660848 2.660848 5.476322 7.122672 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 4.860943 2.678887 0.000000 14 H 5.938487 5.182298 4.246512 0.000000 15 S 5.860893 4.402007 2.441474 2.438740 0.000000 16 H 5.192217 3.183415 1.747536 3.344446 2.438740 17 H 5.895132 5.437838 4.478765 1.747536 2.441474 18 O 6.068652 4.760674 2.817874 3.559037 1.445154 19 O 7.122672 5.476322 3.249528 2.780033 1.444943 16 17 18 19 16 H 0.000000 17 H 4.246513 0.000000 18 O 3.559038 2.817873 0.000000 19 O 2.780032 3.249528 2.489292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946716 0.7019808 0.6253567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4491579625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967461018208E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154453 0.000000617 0.000739303 2 6 -0.000154458 -0.000000865 0.000739291 3 6 -0.000290272 0.000034142 -0.000136061 4 6 -0.000443796 -0.000011464 -0.001121135 5 6 -0.000443785 0.000011774 -0.001121089 6 6 -0.000290256 -0.000034126 -0.000136008 7 6 -0.000161976 0.000110669 0.001214676 8 6 -0.000161970 -0.000111068 0.001214675 9 1 -0.000023830 0.000002914 -0.000012623 10 1 -0.000036762 0.000003969 -0.000163383 11 1 -0.000036761 -0.000003921 -0.000163377 12 1 -0.000023828 -0.000002912 -0.000012614 13 1 -0.000022987 -0.000044032 0.000155213 14 1 -0.000026697 -0.000077148 0.000138605 15 16 0.000674523 0.000000003 0.000184133 16 1 -0.000026704 0.000077099 0.000138623 17 1 -0.000022992 0.000043984 0.000155232 18 8 0.002489523 0.000000146 -0.000059752 19 8 -0.000842518 0.000000218 -0.001753706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489523 RMS 0.000560741 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 = 0.006396507 at pt 48 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94284 # 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 -0.711874 0.711489 -0.300057 2 6 0 -0.711820 -0.711450 -0.300276 3 6 0 -1.901115 -1.411681 -0.128420 4 6 0 -3.093975 -0.697566 0.065728 5 6 0 -3.094028 0.697312 0.065941 6 6 0 -1.901222 1.411577 -0.127988 7 6 0 0.644837 1.328453 -0.387661 8 6 0 0.644937 -1.328283 -0.388073 9 1 0 -1.907674 -2.499911 -0.125357 10 1 0 -4.024210 -1.242059 0.224358 11 1 0 -4.024305 1.241685 0.224736 12 1 0 -1.907864 2.499805 -0.124592 13 1 0 0.735986 2.235986 0.239696 14 1 0 0.876924 -1.680937 -1.412156 15 16 0 1.710195 0.000042 0.145109 16 1 0 0.876798 1.681442 -1.411634 17 1 0 0.736156 -2.236005 0.239001 18 8 0 1.783629 -0.000180 1.588404 19 8 0 2.937773 0.000208 -0.617284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422938 0.000000 3 C 2.439591 1.390784 0.000000 4 C 2.791709 2.410148 1.403770 0.000000 5 C 2.410148 2.791709 2.430776 1.394878 0.000000 6 C 1.390784 2.439591 2.823258 2.430776 1.403770 7 C 1.492978 2.451398 3.749321 4.276567 3.818796 8 C 2.451398 1.492978 2.560616 3.818796 4.276567 9 H 3.431260 2.158531 1.088254 2.166165 3.415592 10 H 3.881099 3.395396 2.158879 1.089483 2.156732 11 H 3.395396 3.881099 3.416578 2.156732 1.089483 12 H 2.158531 3.431260 3.911494 3.415592 2.166165 13 H 2.170650 3.327925 4.516114 4.827483 4.131188 14 H 3.079731 2.168015 3.072129 4.349620 4.858940 15 S 2.563347 2.563346 3.887073 4.855204 4.855205 16 H 2.168016 3.079733 4.350960 4.858942 4.349621 17 H 3.327926 2.170650 2.787419 4.131189 4.827485 18 O 3.209406 3.209405 4.303156 5.157122 5.157124 19 O 3.731819 3.731820 5.064312 6.110268 6.110268 6 7 8 9 10 6 C 0.000000 7 C 2.560616 0.000000 8 C 3.749321 2.656736 0.000000 9 H 3.911494 4.608740 2.820914 0.000000 10 H 3.416578 5.364894 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364895 4.313031 2.483744 12 H 1.088254 2.820914 4.608740 4.999717 4.313031 13 H 2.787420 1.107024 3.620276 5.436076 5.895464 14 H 4.350957 3.187457 1.107668 3.174989 5.185741 15 S 3.887074 1.784239 1.784238 4.405893 5.867921 16 H 3.072128 1.107668 3.187458 5.185702 5.936599 17 H 4.516116 3.620276 1.107023 2.681836 4.863047 18 O 4.303160 2.639497 2.639496 4.776123 6.093757 19 O 5.064311 2.659797 2.659797 5.474572 7.121853 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 4.863047 2.681837 0.000000 14 H 5.936597 5.185699 4.253324 0.000000 15 S 5.867922 4.405895 2.440794 2.438259 0.000000 16 H 5.185740 3.174986 1.747637 3.362380 2.438259 17 H 5.895466 5.436078 4.471991 1.747637 2.440794 18 O 6.093760 4.776128 2.813717 3.556743 1.445161 19 O 7.121853 5.474572 3.252843 2.775818 1.445058 16 17 18 19 16 H 0.000000 17 H 4.253325 0.000000 18 O 3.556743 2.813716 0.000000 19 O 2.775817 3.252843 2.489399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966637 0.7005918 0.6240084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3706546221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970305004820E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148584 0.000001089 0.000709053 2 6 -0.000148588 -0.000001326 0.000709043 3 6 -0.000273246 0.000033373 -0.000133685 4 6 -0.000412536 -0.000011392 -0.001079449 5 6 -0.000412527 0.000011692 -0.001079409 6 6 -0.000273232 -0.000033355 -0.000133639 7 6 -0.000155358 0.000106292 0.001178443 8 6 -0.000155351 -0.000106679 0.001178438 9 1 -0.000022398 0.000002853 -0.000012380 10 1 -0.000033259 0.000003935 -0.000157050 11 1 -0.000033258 -0.000003888 -0.000157045 12 1 -0.000022397 -0.000002851 -0.000012372 13 1 -0.000022365 -0.000044321 0.000150145 14 1 -0.000025471 -0.000074499 0.000136100 15 16 0.000635131 0.000000002 0.000178900 16 1 -0.000025477 0.000074452 0.000136118 17 1 -0.000022370 0.000044275 0.000150163 18 8 0.002394949 0.000000140 -0.000081305 19 8 -0.000843661 0.000000209 -0.001680069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394949 RMS 0.000539994 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 = 0.006704415 at pt 48 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18714 # 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 -0.713105 0.711403 -0.293400 2 6 0 -0.713051 -0.711366 -0.293620 3 6 0 -1.903609 -1.411553 -0.129705 4 6 0 -3.097905 -0.697580 0.055571 5 6 0 -3.097958 0.697329 0.055784 6 6 0 -1.903716 1.411449 -0.129273 7 6 0 0.643293 1.329398 -0.376504 8 6 0 0.643393 -1.329233 -0.376916 9 1 0 -1.910137 -2.499792 -0.126766 10 1 0 -4.029326 -1.242090 0.207001 11 1 0 -4.029421 1.241721 0.207380 12 1 0 -1.910327 2.499686 -0.126000 13 1 0 0.733538 2.232475 0.257598 14 1 0 0.874402 -1.689974 -1.398530 15 16 0 1.712282 0.000042 0.145686 16 1 0 0.874275 1.690474 -1.398005 17 1 0 0.733708 -2.232500 0.256905 18 8 0 1.800572 -0.000179 1.588159 19 8 0 2.932042 0.000209 -0.629361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422768 0.000000 3 C 2.439475 1.390884 0.000000 4 C 2.791825 2.410322 1.403719 0.000000 5 C 2.410322 2.791825 2.430691 1.394909 0.000000 6 C 1.390884 2.439475 2.823002 2.430691 1.403719 7 C 1.492862 2.451786 3.749724 4.276902 3.818814 8 C 2.451786 1.492862 2.560295 3.818814 4.276902 9 H 3.431096 2.158547 1.088262 2.166104 3.415527 10 H 3.881219 3.395581 2.158880 1.089480 2.156770 11 H 3.395581 3.881219 3.416514 2.156770 1.089480 12 H 2.158547 3.431096 3.911247 3.415527 2.166104 13 H 2.170262 3.326058 4.514808 4.827628 4.132525 14 H 3.083520 2.167604 3.066721 4.344937 4.857354 15 S 2.565410 2.565410 3.891414 4.861347 4.861347 16 H 2.167604 3.083521 4.352907 4.857355 4.344937 17 H 3.326058 2.170262 2.789061 4.132526 4.827630 18 O 3.219501 3.219500 4.320184 5.179795 5.179796 19 O 3.729043 3.729043 5.062237 6.108707 6.108707 6 7 8 9 10 6 C 0.000000 7 C 2.560295 0.000000 8 C 3.749724 2.658631 0.000000 9 H 3.911247 4.609237 2.820160 0.000000 10 H 3.416514 5.365295 4.709868 2.486800 0.000000 11 H 2.158880 4.709868 5.365296 4.312996 2.483811 12 H 1.088262 2.820160 4.609237 4.999478 4.312996 13 H 2.789061 1.107149 3.618908 5.434253 5.895764 14 H 4.352904 3.196022 1.107787 3.166519 5.179274 15 S 3.891415 1.783987 1.783987 4.409685 5.874752 16 H 3.066720 1.107787 3.196022 5.189155 5.934752 17 H 4.514809 3.618909 1.107149 2.684877 4.865172 18 O 4.320187 2.639503 2.639502 4.791492 6.118632 19 O 5.062237 2.658769 2.658770 5.472596 7.120636 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 4.865171 2.684879 0.000000 14 H 5.934750 5.189152 4.260071 0.000000 15 S 5.874753 4.409686 2.440127 2.437786 0.000000 16 H 5.179273 3.166517 1.747740 3.380448 2.437786 17 H 5.895766 5.434255 4.464975 1.747740 2.440127 18 O 6.118634 4.791497 2.809573 3.554365 1.445172 19 O 7.120636 5.472595 3.256245 2.771682 1.445169 16 17 18 19 16 H 0.000000 17 H 4.260072 0.000000 18 O 3.554365 2.809572 0.000000 19 O 2.771681 3.256245 2.489502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985758 0.6992421 0.6226986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2942517818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973044864609E-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=3.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142774 0.000001584 0.000679587 2 6 -0.000142778 -0.000001810 0.000679578 3 6 -0.000256780 0.000032610 -0.000131137 4 6 -0.000382710 -0.000011285 -0.001038541 5 6 -0.000382702 0.000011575 -0.001038504 6 6 -0.000256769 -0.000032592 -0.000131099 7 6 -0.000148843 0.000101925 0.001142309 8 6 -0.000148836 -0.000102297 0.001142302 9 1 -0.000021016 0.000002793 -0.000012118 10 1 -0.000029936 0.000003899 -0.000150853 11 1 -0.000029936 -0.000003855 -0.000150849 12 1 -0.000021015 -0.000002791 -0.000012111 13 1 -0.000021737 -0.000044568 0.000145048 14 1 -0.000024299 -0.000071819 0.000133559 15 16 0.000597417 0.000000000 0.000173553 16 1 -0.000024305 0.000071773 0.000133576 17 1 -0.000021741 0.000044523 0.000145066 18 8 0.002301823 0.000000135 -0.000101520 19 8 -0.000843064 0.000000199 -0.001607847 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301823 RMS 0.000519654 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 = 0.007033052 at pt 48 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43144 # 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 -0.714327 0.711317 -0.286775 2 6 0 -0.714274 -0.711282 -0.286994 3 6 0 -1.906040 -1.411427 -0.131013 4 6 0 -3.101697 -0.697595 0.045423 5 6 0 -3.101750 0.697346 0.045637 6 6 0 -1.906147 1.411323 -0.130580 7 6 0 0.641753 1.330336 -0.365276 8 6 0 0.641853 -1.330174 -0.365688 9 1 0 -1.912535 -2.499674 -0.128198 10 1 0 -4.034243 -1.242120 0.189687 11 1 0 -4.034338 1.241756 0.190066 12 1 0 -1.912725 2.499569 -0.127431 13 1 0 0.731073 2.228842 0.275631 14 1 0 0.871927 -1.699074 -1.384722 15 16 0 1.714310 0.000042 0.146266 16 1 0 0.871799 1.699570 -1.384195 17 1 0 0.731242 -2.228873 0.274939 18 8 0 1.817486 -0.000178 1.587765 19 8 0 2.926102 0.000211 -0.641378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422600 0.000000 3 C 2.439361 1.390985 0.000000 4 C 2.791939 2.410493 1.403667 0.000000 5 C 2.410493 2.791939 2.430607 1.394941 0.000000 6 C 1.390985 2.439361 2.822750 2.430607 1.403667 7 C 1.492749 2.452170 3.750118 4.277217 3.818813 8 C 2.452170 1.492749 2.559967 3.818813 4.277218 9 H 3.430935 2.158562 1.088271 2.166043 3.415464 10 H 3.881336 3.395764 2.158880 1.089478 2.156809 11 H 3.395764 3.881336 3.416449 2.156809 1.089478 12 H 2.158562 3.430935 3.911003 3.415464 2.166043 13 H 2.169877 3.324140 4.513455 4.827748 4.133873 14 H 3.087341 2.167203 3.061311 4.340272 4.855807 15 S 2.567433 2.567433 3.895646 4.867318 4.867318 16 H 2.167203 3.087342 4.354899 4.855808 4.340272 17 H 3.324141 2.169877 2.790747 4.133874 4.827750 18 O 3.229582 3.229581 4.337103 5.202265 5.202267 19 O 3.726144 3.726144 5.059920 6.106799 6.106799 6 7 8 9 10 6 C 0.000000 7 C 2.559967 0.000000 8 C 3.750118 2.660509 0.000000 9 H 3.911003 4.609725 2.819403 0.000000 10 H 3.416449 5.365673 4.709785 2.486793 0.000000 11 H 2.158880 4.709785 5.365673 4.312962 2.483877 12 H 1.088271 2.819403 4.609725 4.999244 4.312962 13 H 2.790748 1.107273 3.617436 5.432367 5.896033 14 H 4.354898 3.204617 1.107904 3.158012 5.172820 15 S 3.895646 1.783741 1.783741 4.413379 5.881387 16 H 3.061310 1.107904 3.204618 5.192657 5.932949 17 H 4.513457 3.617437 1.107273 2.688012 4.867320 18 O 4.337105 2.639504 2.639503 4.806773 6.143271 19 O 5.059920 2.657766 2.657766 5.470392 7.119021 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 4.867319 2.688014 0.000000 14 H 5.932948 5.192655 4.266748 0.000000 15 S 5.881387 4.413380 2.439475 2.437320 0.000000 16 H 5.172820 3.158010 1.747843 3.398643 2.437320 17 H 5.896034 5.432368 4.457715 1.747843 2.439475 18 O 6.143273 4.806777 2.805445 3.551902 1.445186 19 O 7.119021 5.470391 3.259733 2.767629 1.445277 16 17 18 19 16 H 0.000000 17 H 4.266749 0.000000 18 O 3.551902 2.805444 0.000000 19 O 2.767628 3.259733 2.489599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004096 0.6979315 0.6214270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2199517913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975682528453E-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= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137009 0.000002059 0.000650893 2 6 -0.000137013 -0.000002276 0.000650885 3 6 -0.000240928 0.000031865 -0.000128429 4 6 -0.000354250 -0.000011198 -0.000998407 5 6 -0.000354244 0.000011478 -0.000998377 6 6 -0.000240919 -0.000031845 -0.000128397 7 6 -0.000142429 0.000097569 0.001106294 8 6 -0.000142423 -0.000097928 0.001106285 9 1 -0.000019687 0.000002733 -0.000011842 10 1 -0.000026777 0.000003866 -0.000144792 11 1 -0.000026777 -0.000003823 -0.000144789 12 1 -0.000019686 -0.000002731 -0.000011837 13 1 -0.000021104 -0.000044770 0.000139934 14 1 -0.000023177 -0.000069112 0.000130981 15 16 0.000561268 -0.000000001 0.000168137 16 1 -0.000023183 0.000069068 0.000130998 17 1 -0.000021108 0.000044727 0.000139951 18 8 0.002210196 0.000000130 -0.000120407 19 8 -0.000840752 0.000000191 -0.001537081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210196 RMS 0.000499718 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 = 0.007384670 at pt 48 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67574 # 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 -0.715542 0.711233 -0.280180 2 6 0 -0.715488 -0.711200 -0.280399 3 6 0 -1.908406 -1.411303 -0.132343 4 6 0 -3.105351 -0.697610 0.035287 5 6 0 -3.105404 0.697364 0.035500 6 6 0 -1.908513 1.411199 -0.131910 7 6 0 0.640217 1.331264 -0.353977 8 6 0 0.640318 -1.331106 -0.354389 9 1 0 -1.914866 -2.499559 -0.129652 10 1 0 -4.038962 -1.242150 0.172414 11 1 0 -4.039057 1.241791 0.172794 12 1 0 -1.915056 2.499454 -0.128884 13 1 0 0.728591 2.225085 0.293789 14 1 0 0.869497 -1.708234 -1.370735 15 16 0 1.716278 0.000042 0.146848 16 1 0 0.869369 1.708724 -1.370205 17 1 0 0.728761 -2.225121 0.293099 18 8 0 1.834366 -0.000177 1.587219 19 8 0 2.919955 0.000212 -0.653331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422433 0.000000 3 C 2.439249 1.391085 0.000000 4 C 2.792050 2.410661 1.403615 0.000000 5 C 2.410661 2.792050 2.430525 1.394974 0.000000 6 C 1.391085 2.439249 2.822502 2.430525 1.403615 7 C 1.492637 2.452551 3.750503 4.277515 3.818795 8 C 2.452551 1.492637 2.559635 3.818795 4.277515 9 H 3.430775 2.158578 1.088279 2.165982 3.415402 10 H 3.881452 3.395943 2.158879 1.089476 2.156847 11 H 3.395943 3.881452 3.416385 2.156847 1.089476 12 H 2.158578 3.430775 3.910764 3.415402 2.165982 13 H 2.169495 3.322172 4.512057 4.827844 4.135235 14 H 3.091193 2.166814 3.055901 4.335628 4.854301 15 S 2.569415 2.569415 3.899766 4.873117 4.873118 16 H 2.166814 3.091194 4.356937 4.854302 4.335629 17 H 3.322172 2.169495 2.792481 4.135235 4.827846 18 O 3.239647 3.239646 4.353907 5.224529 5.224530 19 O 3.723121 3.723121 5.057358 6.104544 6.104544 6 7 8 9 10 6 C 0.000000 7 C 2.559635 0.000000 8 C 3.750503 2.662369 0.000000 9 H 3.910764 4.610203 2.818644 0.000000 10 H 3.416385 5.366028 4.709681 2.486786 0.000000 11 H 2.158879 4.709681 5.366029 4.312929 2.483940 12 H 1.088279 2.818644 4.610203 4.999013 4.312929 13 H 2.792481 1.107396 3.615856 5.430417 5.896271 14 H 4.356936 3.213240 1.108019 3.149470 5.166383 15 S 3.899767 1.783503 1.783503 4.416975 5.887825 16 H 3.055900 1.108019 3.213240 5.196209 5.931192 17 H 4.512058 3.615856 1.107396 2.691245 4.869495 18 O 4.353910 2.639501 2.639500 4.821960 6.167670 19 O 5.057358 2.656787 2.656787 5.467960 7.117011 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 4.869494 2.691246 0.000000 14 H 5.931191 5.196207 4.273346 0.000000 15 S 5.887826 4.416976 2.438838 2.436863 0.000000 16 H 5.166383 3.149468 1.747948 3.416958 2.436863 17 H 5.896273 5.430418 4.450206 1.747948 2.438838 18 O 6.167672 4.821963 2.801337 3.549354 1.445203 19 O 7.117011 5.467960 3.263306 2.763662 1.445380 16 17 18 19 16 H 0.000000 17 H 4.273346 0.000000 18 O 3.549355 2.801336 0.000000 19 O 2.763662 3.263307 2.489693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021669 0.6966598 0.6201935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1477575704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978219917022E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131314 0.000002532 0.000622956 2 6 -0.000131315 -0.000002739 0.000622948 3 6 -0.000225660 0.000031133 -0.000125578 4 6 -0.000327136 -0.000011107 -0.000959048 5 6 -0.000327132 0.000011377 -0.000959022 6 6 -0.000225651 -0.000031113 -0.000125553 7 6 -0.000136126 0.000093239 0.001070427 8 6 -0.000136120 -0.000093586 0.001070416 9 1 -0.000018409 0.000002675 -0.000011554 10 1 -0.000023782 0.000003833 -0.000138865 11 1 -0.000023781 -0.000003792 -0.000138863 12 1 -0.000018408 -0.000002673 -0.000011549 13 1 -0.000020465 -0.000044928 0.000134803 14 1 -0.000022104 -0.000066380 0.000128367 15 16 0.000526685 -0.000000002 0.000162665 16 1 -0.000022110 0.000066337 0.000128385 17 1 -0.000020470 0.000044886 0.000134820 18 8 0.002120103 0.000000125 -0.000137972 19 8 -0.000836807 0.000000182 -0.001467782 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120103 RMS 0.000480184 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 = 0.007760607 at pt 48 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92004 # 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 -0.716746 0.711149 -0.273616 2 6 0 -0.716692 -0.711119 -0.273835 3 6 0 -1.910708 -1.411181 -0.133695 4 6 0 -3.108868 -0.697625 0.025161 5 6 0 -3.108921 0.697382 0.025375 6 6 0 -1.910815 1.411077 -0.133261 7 6 0 0.638686 1.332181 -0.342608 8 6 0 0.638787 -1.332027 -0.343021 9 1 0 -1.917131 -2.499445 -0.131126 10 1 0 -4.043485 -1.242178 0.155182 11 1 0 -4.043579 1.241824 0.155563 12 1 0 -1.917321 2.499341 -0.130358 13 1 0 0.726095 2.221200 0.312067 14 1 0 0.867113 -1.717449 -1.356566 15 16 0 1.718188 0.000042 0.147432 16 1 0 0.866984 1.717935 -1.356034 17 1 0 0.726264 -2.221242 0.311379 18 8 0 1.851208 -0.000176 1.586521 19 8 0 2.913600 0.000214 -0.665220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422268 0.000000 3 C 2.439140 1.391186 0.000000 4 C 2.792160 2.410826 1.403561 0.000000 5 C 2.410826 2.792160 2.430443 1.395007 0.000000 6 C 1.391186 2.439140 2.822258 2.430443 1.403561 7 C 1.492528 2.452928 3.750879 4.277795 3.818762 8 C 2.452928 1.492528 2.559298 3.818762 4.277795 9 H 3.430619 2.158595 1.088287 2.165922 3.415342 10 H 3.881565 3.396120 2.158877 1.089474 2.156885 11 H 3.396120 3.881565 3.416321 2.156885 1.089474 12 H 2.158595 3.430619 3.910529 3.415342 2.165922 13 H 2.169117 3.320152 4.510612 4.827918 4.136612 14 H 3.095074 2.166437 3.050493 4.331009 4.852836 15 S 2.571353 2.571353 3.903776 4.878745 4.878746 16 H 2.166437 3.095075 4.359019 4.852837 4.331009 17 H 3.320153 2.169117 2.794263 4.136612 4.827919 18 O 3.249689 3.249689 4.370593 5.246583 5.246584 19 O 3.719973 3.719973 5.054552 6.101944 6.101944 6 7 8 9 10 6 C 0.000000 7 C 2.559298 0.000000 8 C 3.750879 2.664208 0.000000 9 H 3.910529 4.610671 2.817886 0.000000 10 H 3.416321 5.366363 4.709560 2.486780 0.000000 11 H 2.158877 4.709560 5.366363 4.312896 2.484002 12 H 1.088287 2.817886 4.610671 4.998786 4.312896 13 H 2.794264 1.107518 3.614165 5.428403 5.896482 14 H 4.359018 3.221883 1.108132 3.140898 5.159965 15 S 3.903776 1.783272 1.783272 4.420472 5.894069 16 H 3.050492 1.108132 3.221884 5.199807 5.929481 17 H 4.510613 3.614165 1.107518 2.694577 4.871700 18 O 4.370595 2.639493 2.639493 4.837049 6.191826 19 O 5.054552 2.655833 2.655833 5.465301 7.114607 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.871700 2.694578 0.000000 14 H 5.929480 5.199805 4.279858 0.000000 15 S 5.894069 4.420473 2.438216 2.436414 0.000000 16 H 5.159965 3.140896 1.748053 3.435383 2.436414 17 H 5.896483 5.428404 4.442443 1.748053 2.438216 18 O 6.191827 4.837052 2.797253 3.546721 1.445223 19 O 7.114607 5.465300 3.266964 2.759788 1.445481 16 17 18 19 16 H 0.000000 17 H 4.279858 0.000000 18 O 3.546721 2.797253 0.000000 19 O 2.759787 3.266964 2.489782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038494 0.6954270 0.6189978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0776713201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980658937919E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125697 0.000003011 0.000595760 2 6 -0.000125698 -0.000003208 0.000595754 3 6 -0.000210962 0.000030416 -0.000122599 4 6 -0.000301336 -0.000011004 -0.000920460 5 6 -0.000301333 0.000011264 -0.000920438 6 6 -0.000210956 -0.000030395 -0.000122579 7 6 -0.000129934 0.000088941 0.001034726 8 6 -0.000129928 -0.000089275 0.001034713 9 1 -0.000017182 0.000002618 -0.000011254 10 1 -0.000020945 0.000003801 -0.000133070 11 1 -0.000020945 -0.000003761 -0.000133068 12 1 -0.000017181 -0.000002616 -0.000011250 13 1 -0.000019824 -0.000045039 0.000129663 14 1 -0.000021079 -0.000063630 0.000125721 15 16 0.000493631 -0.000000003 0.000157153 16 1 -0.000021085 0.000063588 0.000125738 17 1 -0.000019828 0.000044999 0.000129679 18 8 0.002031573 0.000000121 -0.000154224 19 8 -0.000831291 0.000000174 -0.001399965 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031573 RMS 0.000461049 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 = 0.008162859 at pt 48 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16434 # 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 -0.717941 0.711067 -0.267081 2 6 0 -0.717887 -0.711039 -0.267300 3 6 0 -1.912943 -1.411061 -0.135067 4 6 0 -3.112247 -0.697641 0.015046 5 6 0 -3.112300 0.697401 0.015261 6 6 0 -1.913050 1.410958 -0.134633 7 6 0 0.637161 1.333088 -0.331172 8 6 0 0.637262 -1.332937 -0.331585 9 1 0 -1.919328 -2.499334 -0.132620 10 1 0 -4.047812 -1.242206 0.137993 11 1 0 -4.047906 1.241857 0.138374 12 1 0 -1.919518 2.499230 -0.131852 13 1 0 0.723584 2.217187 0.330462 14 1 0 0.864775 -1.726715 -1.342218 15 16 0 1.720038 0.000042 0.148018 16 1 0 0.864644 1.727196 -1.341683 17 1 0 0.723752 -2.217235 0.329775 18 8 0 1.868011 -0.000175 1.585669 19 8 0 2.907039 0.000215 -0.677041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422106 0.000000 3 C 2.439034 1.391286 0.000000 4 C 2.792267 2.410988 1.403507 0.000000 5 C 2.410988 2.792267 2.430363 1.395041 0.000000 6 C 1.391286 2.439034 2.822019 2.430363 1.403507 7 C 1.492420 2.453301 3.751245 4.278059 3.818714 8 C 2.453301 1.492420 2.558959 3.818714 4.278059 9 H 3.430465 2.158611 1.088294 2.165863 3.415284 10 H 3.881675 3.396293 2.158874 1.089471 2.156923 11 H 3.396293 3.881675 3.416257 2.156923 1.089471 12 H 2.158611 3.430465 3.910298 3.415284 2.165863 13 H 2.168744 3.318081 4.509122 4.827972 4.138008 14 H 3.098982 2.166071 3.045089 4.326415 4.851413 15 S 2.573248 2.573248 3.907673 4.884202 4.884202 16 H 2.166071 3.098982 4.361144 4.851414 4.326415 17 H 3.318082 2.168744 2.796097 4.138009 4.827973 18 O 3.259707 3.259706 4.387157 5.268423 5.268424 19 O 3.716699 3.716699 5.051501 6.098999 6.098999 6 7 8 9 10 6 C 0.000000 7 C 2.558959 0.000000 8 C 3.751245 2.666024 0.000000 9 H 3.910298 4.611130 2.817130 0.000000 10 H 3.416257 5.366677 4.709422 2.486775 0.000000 11 H 2.158874 4.709422 5.366677 4.312863 2.484062 12 H 1.088294 2.817130 4.611130 4.998564 4.312863 13 H 2.796097 1.107638 3.612359 5.426325 5.896665 14 H 4.361143 3.230544 1.108243 3.132299 5.153570 15 S 3.907673 1.783047 1.783047 4.423870 5.900117 16 H 3.045089 1.108243 3.230544 5.203450 5.927817 17 H 4.509123 3.612359 1.107638 2.698011 4.873940 18 O 4.387158 2.639481 2.639480 4.852036 6.215735 19 O 5.051501 2.654905 2.654905 5.462413 7.111810 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 4.873940 2.698012 0.000000 14 H 5.927816 5.203449 4.286275 0.000000 15 S 5.900117 4.423871 2.437610 2.435974 0.000000 16 H 5.153570 3.132297 1.748159 3.453911 2.435974 17 H 5.896667 5.426326 4.434423 1.748159 2.437610 18 O 6.215736 4.852038 2.793198 3.544001 1.445246 19 O 7.111810 5.462413 3.270704 2.756010 1.445577 16 17 18 19 16 H 0.000000 17 H 4.286276 0.000000 18 O 3.544001 2.793197 0.000000 19 O 2.756009 3.270704 2.489867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054587 0.6942329 0.6178399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0096950040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.983001482866E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120163 0.000003482 0.000569295 2 6 -0.000120165 -0.000003670 0.000569289 3 6 -0.000196842 0.000029713 -0.000119502 4 6 -0.000276811 -0.000010900 -0.000882640 5 6 -0.000276808 0.000011150 -0.000882621 6 6 -0.000196837 -0.000029692 -0.000119488 7 6 -0.000123859 0.000084685 0.000999211 8 6 -0.000123853 -0.000085007 0.000999198 9 1 -0.000016004 0.000002562 -0.000010944 10 1 -0.000018262 0.000003769 -0.000127406 11 1 -0.000018262 -0.000003731 -0.000127404 12 1 -0.000016003 -0.000002560 -0.000010942 13 1 -0.000019180 -0.000045102 0.000124517 14 1 -0.000020101 -0.000060863 0.000123042 15 16 0.000462067 -0.000000004 0.000151618 16 1 -0.000020106 0.000060822 0.000123058 17 1 -0.000019184 0.000045063 0.000124533 18 8 0.001944634 0.000000116 -0.000169176 19 8 -0.000824259 0.000000166 -0.001333639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944634 RMS 0.000442309 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 = 0.008590691 at pt 48 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40864 # 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 -0.719124 0.710986 -0.260575 2 6 0 -0.719070 -0.710960 -0.260795 3 6 0 -1.915113 -1.410944 -0.136459 4 6 0 -3.115490 -0.697656 0.004944 5 6 0 -3.115543 0.697419 0.005158 6 6 0 -1.915220 1.410841 -0.136025 7 6 0 0.635641 1.333981 -0.319670 8 6 0 0.635742 -1.333834 -0.320082 9 1 0 -1.921457 -2.499225 -0.134134 10 1 0 -4.051945 -1.242232 0.120846 11 1 0 -4.052039 1.241888 0.121228 12 1 0 -1.921647 2.499121 -0.133365 13 1 0 0.721060 2.213044 0.348967 14 1 0 0.862480 -1.736028 -1.327690 15 16 0 1.721830 0.000042 0.148606 16 1 0 0.862349 1.736504 -1.327152 17 1 0 0.721228 -2.213097 0.348282 18 8 0 1.884769 -0.000174 1.584662 19 8 0 2.900271 0.000217 -0.688792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421945 0.000000 3 C 2.438930 1.391386 0.000000 4 C 2.792373 2.411146 1.403453 0.000000 5 C 2.411146 2.792373 2.430285 1.395076 0.000000 6 C 1.391386 2.438930 2.821786 2.430285 1.403453 7 C 1.492315 2.453669 3.751603 4.278307 3.818652 8 C 2.453669 1.492315 2.558617 3.818653 4.278307 9 H 3.430313 2.158627 1.088302 2.165804 3.415227 10 H 3.881783 3.396462 2.158871 1.089469 2.156961 11 H 3.396462 3.881783 3.416193 2.156961 1.089469 12 H 2.158627 3.430313 3.910072 3.415227 2.165804 13 H 2.168375 3.315958 4.507586 4.828006 4.139425 14 H 3.102915 2.165717 3.039693 4.321848 4.850033 15 S 2.575097 2.575097 3.911457 4.889487 4.889487 16 H 2.165717 3.102916 4.363310 4.850033 4.321849 17 H 3.315959 2.168375 2.797984 4.139426 4.828007 18 O 3.269695 3.269695 4.403593 5.290046 5.290047 19 O 3.713298 3.713298 5.048205 6.095710 6.095710 6 7 8 9 10 6 C 0.000000 7 C 2.558617 0.000000 8 C 3.751603 2.667815 0.000000 9 H 3.910072 4.611577 2.816378 0.000000 10 H 3.416193 5.366972 4.709269 2.486770 0.000000 11 H 2.158871 4.709269 5.366972 4.312832 2.484120 12 H 1.088302 2.816378 4.611577 4.998346 4.312832 13 H 2.797984 1.107756 3.610436 5.424183 5.896825 14 H 4.363309 3.239215 1.108352 3.123676 5.147200 15 S 3.911457 1.782829 1.782829 4.427168 5.905971 16 H 3.039692 1.108352 3.239216 5.207137 5.926201 17 H 4.507587 3.610436 1.107756 2.701551 4.876216 18 O 4.403595 2.639464 2.639464 4.866917 6.239394 19 O 5.048204 2.654002 2.654003 5.459297 7.108622 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.876216 2.701552 0.000000 14 H 5.926200 5.207136 4.292592 0.000000 15 S 5.905971 4.427169 2.437019 2.435543 0.000000 16 H 5.147199 3.123675 1.748265 3.472533 2.435543 17 H 5.896826 5.424184 4.426141 1.748265 2.437019 18 O 6.239395 4.866919 2.789175 3.541194 1.445271 19 O 7.108622 5.459297 3.274525 2.752332 1.445669 16 17 18 19 16 H 0.000000 17 H 4.292593 0.000000 18 O 3.541194 2.789174 0.000000 19 O 2.752331 3.274525 2.489947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069967 0.6930774 0.6167196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9438327663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985249425196E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114721 0.000003941 0.000543554 2 6 -0.000114722 -0.000004120 0.000543550 3 6 -0.000183286 0.000029027 -0.000116304 4 6 -0.000253527 -0.000010786 -0.000845590 5 6 -0.000253525 0.000011027 -0.000845573 6 6 -0.000183282 -0.000029006 -0.000116292 7 6 -0.000117925 0.000080523 0.000963900 8 6 -0.000117919 -0.000080832 0.000963886 9 1 -0.000014879 0.000002504 -0.000010625 10 1 -0.000015729 0.000003738 -0.000121870 11 1 -0.000015729 -0.000003701 -0.000121868 12 1 -0.000014878 -0.000002502 -0.000010623 13 1 -0.000018532 -0.000045114 0.000119384 14 1 -0.000019167 -0.000058072 0.000120305 15 16 0.000431963 -0.000000004 0.000146058 16 1 -0.000019172 0.000058033 0.000120321 17 1 -0.000018537 0.000045077 0.000119399 18 8 0.001859320 0.000000112 -0.000182782 19 8 -0.000815752 0.000000157 -0.001268830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859320 RMS 0.000423961 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 = 0.009043429 at pt 48 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65294 # 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 -0.720295 0.710906 -0.254099 2 6 0 -0.720241 -0.710882 -0.254318 3 6 0 -1.917214 -1.410830 -0.137871 4 6 0 -3.118596 -0.697672 -0.005147 5 6 0 -3.118649 0.697438 -0.004932 6 6 0 -1.917321 1.410727 -0.137437 7 6 0 0.634127 1.334860 -0.308103 8 6 0 0.634228 -1.334717 -0.308515 9 1 0 -1.923518 -2.499119 -0.135666 10 1 0 -4.055885 -1.242258 0.103741 11 1 0 -4.055979 1.241919 0.104123 12 1 0 -1.923707 2.499015 -0.134897 13 1 0 0.718523 2.208768 0.367578 14 1 0 0.860229 -1.745383 -1.312983 15 16 0 1.723562 0.000042 0.149194 16 1 0 0.860097 1.745855 -1.312443 17 1 0 0.718691 -2.208827 0.366895 18 8 0 1.901482 -0.000173 1.583499 19 8 0 2.893299 0.000218 -0.700471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421788 0.000000 3 C 2.438829 1.391486 0.000000 4 C 2.792475 2.411300 1.403398 0.000000 5 C 2.411300 2.792475 2.430208 1.395110 0.000000 6 C 1.391486 2.438829 2.821557 2.430208 1.403398 7 C 1.492211 2.454031 3.751951 4.278540 3.818580 8 C 2.454031 1.492211 2.558275 3.818580 4.278540 9 H 3.430165 2.158644 1.088309 2.165746 3.415173 10 H 3.881888 3.396628 2.158866 1.089467 2.156998 11 H 3.396628 3.881888 3.416131 2.156998 1.089467 12 H 2.158644 3.430165 3.909851 3.415173 2.165746 13 H 2.168011 3.313782 4.506005 4.828023 4.140866 14 H 3.106871 2.165375 3.034305 4.317312 4.848695 15 S 2.576899 2.576899 3.915127 4.894601 4.894601 16 H 2.165375 3.106872 4.365517 4.848696 4.317312 17 H 3.313783 2.168011 2.799926 4.140866 4.828023 18 O 3.279651 3.279651 4.419899 5.311448 5.311449 19 O 3.709769 3.709769 5.044662 6.092078 6.092078 6 7 8 9 10 6 C 0.000000 7 C 2.558275 0.000000 8 C 3.751951 2.669578 0.000000 9 H 3.909851 4.612015 2.815630 0.000000 10 H 3.416131 5.367249 4.709104 2.486766 0.000000 11 H 2.158866 4.709104 5.367249 4.312801 2.484176 12 H 1.088309 2.815630 4.612015 4.998134 4.312801 13 H 2.799926 1.107873 3.608392 5.421977 5.896962 14 H 4.365516 3.247893 1.108457 3.115034 5.140857 15 S 3.915127 1.782618 1.782618 4.430366 5.911631 16 H 3.034304 1.108457 3.247893 5.210865 5.924633 17 H 4.506005 3.608393 1.107873 2.705199 4.878532 18 O 4.419900 2.639443 2.639443 4.881688 6.262800 19 O 5.044662 2.653127 2.653127 5.455952 7.105045 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 4.878532 2.705200 0.000000 14 H 5.924632 5.210864 4.298800 0.000000 15 S 5.911631 4.430366 2.436445 2.435121 0.000000 16 H 5.140857 3.115033 1.748371 3.491238 2.435121 17 H 5.896962 5.421978 4.417596 1.748371 2.436445 18 O 6.262801 4.881690 2.785189 3.538301 1.445298 19 O 7.105044 5.455952 3.278426 2.748758 1.445758 16 17 18 19 16 H 0.000000 17 H 4.298800 0.000000 18 O 3.538301 2.785188 0.000000 19 O 2.748757 3.278426 2.490025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084649 0.6919604 0.6156366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8800809767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987404615965E-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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109386 0.000004416 0.000518512 2 6 -0.000109387 -0.000004587 0.000518506 3 6 -0.000170293 0.000028358 -0.000113003 4 6 -0.000231452 -0.000010669 -0.000809293 5 6 -0.000231451 0.000010901 -0.000809278 6 6 -0.000170289 -0.000028337 -0.000112995 7 6 -0.000112078 0.000076369 0.000928812 8 6 -0.000112073 -0.000076667 0.000928797 9 1 -0.000013800 0.000002452 -0.000010299 10 1 -0.000013339 0.000003707 -0.000116463 11 1 -0.000013339 -0.000003671 -0.000116462 12 1 -0.000013800 -0.000002450 -0.000010298 13 1 -0.000017886 -0.000045076 0.000114242 14 1 -0.000018277 -0.000055285 0.000117561 15 16 0.000403269 -0.000000005 0.000140523 16 1 -0.000018282 0.000055247 0.000117577 17 1 -0.000017890 0.000045040 0.000114258 18 8 0.001775619 0.000000109 -0.000195187 19 8 -0.000805865 0.000000149 -0.001205509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775619 RMS 0.000405998 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 = 0.009537201 at pt 48 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89724 # 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 -0.721453 0.710828 -0.247650 2 6 0 -0.721399 -0.710806 -0.247870 3 6 0 -1.919248 -1.410718 -0.139302 4 6 0 -3.121566 -0.697688 -0.015225 5 6 0 -3.121619 0.697457 -0.015010 6 6 0 -1.919355 1.410616 -0.138867 7 6 0 0.632620 1.335725 -0.296472 8 6 0 0.632721 -1.335585 -0.296885 9 1 0 -1.925509 -2.499015 -0.137215 10 1 0 -4.059632 -1.242282 0.086679 11 1 0 -4.059726 1.241948 0.087061 12 1 0 -1.925698 2.498911 -0.136445 13 1 0 0.715975 2.204358 0.386289 14 1 0 0.858021 -1.754776 -1.298097 15 16 0 1.725235 0.000042 0.149783 16 1 0 0.857888 1.755243 -1.297555 17 1 0 0.716142 -2.204424 0.385608 18 8 0 1.918144 -0.000172 1.582179 19 8 0 2.886123 0.000219 -0.712075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421633 0.000000 3 C 2.438731 1.391584 0.000000 4 C 2.792576 2.411451 1.403344 0.000000 5 C 2.411451 2.792576 2.430132 1.395145 0.000000 6 C 1.391584 2.438731 2.821334 2.430132 1.403344 7 C 1.492111 2.454387 3.752290 4.278759 3.818496 8 C 2.454387 1.492111 2.557934 3.818496 4.278759 9 H 3.430019 2.158661 1.088317 2.165689 3.415120 10 H 3.881991 3.396791 2.158861 1.089466 2.157034 11 H 3.396791 3.881991 3.416068 2.157034 1.089466 12 H 2.158661 3.430019 3.909635 3.415120 2.165689 13 H 2.167652 3.311553 4.504379 4.828024 4.142333 14 H 3.110849 2.165045 3.028928 4.312807 4.847400 15 S 2.578653 2.578653 3.918683 4.899544 4.899545 16 H 2.165045 3.110849 4.367762 4.847401 4.312807 17 H 3.311554 2.167652 2.801925 4.142333 4.828024 18 O 3.289570 3.289570 4.436070 5.332626 5.332627 19 O 3.706111 3.706111 5.040874 6.088103 6.088103 6 7 8 9 10 6 C 0.000000 7 C 2.557934 0.000000 8 C 3.752290 2.671310 0.000000 9 H 3.909635 4.612441 2.814889 0.000000 10 H 3.416068 5.367509 4.708928 2.486762 0.000000 11 H 2.158861 4.708928 5.367509 4.312770 2.484231 12 H 1.088317 2.814889 4.612441 4.997926 4.312770 13 H 2.801925 1.107987 3.606225 5.419706 5.897078 14 H 4.367761 3.256571 1.108561 3.106377 5.134546 15 S 3.918683 1.782414 1.782414 4.433462 5.917097 16 H 3.028928 1.108561 3.256572 5.214633 5.923113 17 H 4.504379 3.606225 1.107987 2.708957 4.880891 18 O 4.436070 2.639418 2.639417 4.896345 6.285950 19 O 5.040873 2.652278 2.652278 5.452379 7.101080 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 4.880891 2.708958 0.000000 14 H 5.923112 5.214632 4.304891 0.000000 15 S 5.917098 4.433462 2.435888 2.434709 0.000000 16 H 5.134546 3.106376 1.748478 3.510020 2.434709 17 H 5.897078 5.419707 4.408782 1.748478 2.435888 18 O 6.285950 4.896347 2.781244 3.535321 1.445328 19 O 7.101080 5.452379 3.282404 2.745293 1.445842 16 17 18 19 16 H 0.000000 17 H 4.304891 0.000000 18 O 3.535321 2.781244 0.000000 19 O 2.745292 3.282404 2.490098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098651 0.6908818 0.6145909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8184432470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989468873893E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104155 0.000004879 0.000494156 2 6 -0.000104155 -0.000005041 0.000494153 3 6 -0.000157853 0.000027707 -0.000109613 4 6 -0.000210548 -0.000010550 -0.000773751 5 6 -0.000210547 0.000010772 -0.000773738 6 6 -0.000157850 -0.000027686 -0.000109607 7 6 -0.000106362 0.000072286 0.000893958 8 6 -0.000106357 -0.000072572 0.000893943 9 1 -0.000012770 0.000002400 -0.000009967 10 1 -0.000011088 0.000003677 -0.000111181 11 1 -0.000011088 -0.000003643 -0.000111181 12 1 -0.000012769 -0.000002398 -0.000009966 13 1 -0.000017238 -0.000044988 0.000109110 14 1 -0.000017430 -0.000052491 0.000114789 15 16 0.000375951 -0.000000006 0.000135005 16 1 -0.000017434 0.000052454 0.000114804 17 1 -0.000017242 0.000044954 0.000109125 18 8 0.001693559 0.000000105 -0.000206344 19 8 -0.000794623 0.000000141 -0.001143694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693559 RMS 0.000388415 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 = 0.010067925 at pt 48 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14154 # 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 -0.722598 0.710751 -0.241230 2 6 0 -0.722544 -0.710731 -0.241449 3 6 0 -1.921213 -1.410609 -0.140750 4 6 0 -3.124399 -0.697704 -0.025290 5 6 0 -3.124452 0.697476 -0.025075 6 6 0 -1.921320 1.410507 -0.140316 7 6 0 0.631119 1.336573 -0.284781 8 6 0 0.631220 -1.336437 -0.285194 9 1 0 -1.927431 -2.498913 -0.138781 10 1 0 -4.063189 -1.242306 0.069658 11 1 0 -4.063283 1.241977 0.070040 12 1 0 -1.927620 2.498810 -0.138011 13 1 0 0.713417 2.199813 0.405095 14 1 0 0.855855 -1.764203 -1.283035 15 16 0 1.726849 0.000042 0.150372 16 1 0 0.855721 1.764664 -1.282489 17 1 0 0.713584 -2.199885 0.404415 18 8 0 1.934753 -0.000171 1.580702 19 8 0 2.878744 0.000221 -0.723602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421482 0.000000 3 C 2.438635 1.391681 0.000000 4 C 2.792673 2.411597 1.403289 0.000000 5 C 2.411597 2.792673 2.430059 1.395180 0.000000 6 C 1.391681 2.438635 2.821116 2.430059 1.403289 7 C 1.492012 2.454738 3.752620 4.278965 3.818404 8 C 2.454738 1.492012 2.557593 3.818404 4.278965 9 H 3.429877 2.158677 1.088324 2.165633 3.415068 10 H 3.882090 3.396949 2.158855 1.089464 2.157071 11 H 3.396949 3.882090 3.416007 2.157071 1.089464 12 H 2.158677 3.429877 3.909425 3.415068 2.165633 13 H 2.167299 3.309271 4.502708 4.828010 4.143828 14 H 3.114846 2.164728 3.023565 4.308336 4.846149 15 S 2.580359 2.580359 3.922123 4.904317 4.904317 16 H 2.164728 3.114846 4.370045 4.846150 4.308336 17 H 3.309271 2.167299 2.803983 4.143828 4.828010 18 O 3.299448 3.299448 4.452101 5.353577 5.353577 19 O 3.702323 3.702323 5.036839 6.083787 6.083787 6 7 8 9 10 6 C 0.000000 7 C 2.557593 0.000000 8 C 3.752620 2.673011 0.000000 9 H 3.909425 4.612857 2.814157 0.000000 10 H 3.416007 5.367753 4.708742 2.486759 0.000000 11 H 2.158855 4.708742 5.367753 4.312740 2.484283 12 H 1.088324 2.814157 4.612857 4.997723 4.312740 13 H 2.803983 1.108100 3.603932 5.417371 5.897175 14 H 4.370044 3.265245 1.108661 3.097708 5.128269 15 S 3.922123 1.782217 1.782217 4.436457 5.922371 16 H 3.023565 1.108661 3.265246 5.218438 5.921642 17 H 4.502708 3.603932 1.108100 2.712828 4.883296 18 O 4.452102 2.639389 2.639388 4.910885 6.308839 19 O 5.036838 2.651456 2.651456 5.448577 7.096729 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.883296 2.712829 0.000000 14 H 5.921642 5.218437 4.310858 0.000000 15 S 5.922372 4.436457 2.435348 2.434306 0.000000 16 H 5.128269 3.097707 1.748584 3.528867 2.434306 17 H 5.897175 5.417372 4.399698 1.748584 2.435348 18 O 6.308840 4.910886 2.777345 3.532253 1.445360 19 O 7.096729 5.448577 3.286458 2.741940 1.445923 16 17 18 19 16 H 0.000000 17 H 4.310858 0.000000 18 O 3.532253 2.777344 0.000000 19 O 2.741940 3.286458 2.490168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111989 0.6898414 0.6135822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7589202176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000221 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991444007209E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 -0.000099039 0.000005336 0.000470476 2 6 -0.000099039 -0.000005490 0.000470471 3 6 -0.000145958 0.000027073 -0.000106141 4 6 -0.000190784 -0.000010425 -0.000738954 5 6 -0.000190784 0.000010638 -0.000738942 6 6 -0.000145955 -0.000027052 -0.000106139 7 6 -0.000100770 0.000068278 0.000859351 8 6 -0.000100765 -0.000068553 0.000859336 9 1 -0.000011786 0.000002349 -0.000009629 10 1 -0.000008970 0.000003648 -0.000106023 11 1 -0.000008970 -0.000003615 -0.000106023 12 1 -0.000011785 -0.000002347 -0.000009628 13 1 -0.000016590 -0.000044847 0.000103991 14 1 -0.000016624 -0.000049696 0.000111988 15 16 0.000349984 -0.000000006 0.000129523 16 1 -0.000016627 0.000049660 0.000112002 17 1 -0.000016594 0.000044815 0.000104005 18 8 0.001613145 0.000000102 -0.000216283 19 8 -0.000782087 0.000000133 -0.001083379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613145 RMS 0.000371206 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 = 0.010639262 at pt 48 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38584 # 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 -0.723729 0.710676 -0.234837 2 6 0 -0.723675 -0.710658 -0.235056 3 6 0 -1.923109 -1.410503 -0.142216 4 6 0 -3.127097 -0.697720 -0.035342 5 6 0 -3.127150 0.697495 -0.035127 6 6 0 -1.923216 1.410401 -0.141782 7 6 0 0.629625 1.337404 -0.273029 8 6 0 0.629726 -1.337272 -0.273443 9 1 0 -1.929282 -2.498814 -0.140362 10 1 0 -4.066555 -1.242329 0.052680 11 1 0 -4.066649 1.242005 0.053062 12 1 0 -1.929471 2.498712 -0.139592 13 1 0 0.710850 2.195132 0.423990 14 1 0 0.853730 -1.773657 -1.267795 15 16 0 1.728404 0.000042 0.150961 16 1 0 0.853596 1.774113 -1.267247 17 1 0 0.711017 -2.195209 0.423312 18 8 0 1.951306 -0.000170 1.579065 19 8 0 2.871162 0.000222 -0.735050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421333 0.000000 3 C 2.438542 1.391777 0.000000 4 C 2.792769 2.411740 1.403235 0.000000 5 C 2.411740 2.792769 2.429987 1.395215 0.000000 6 C 1.391777 2.438542 2.820904 2.429987 1.403235 7 C 1.491916 2.455081 3.752939 4.279157 3.818303 8 C 2.455081 1.491916 2.557254 3.818303 4.279158 9 H 3.429739 2.158693 1.088331 2.165579 3.415019 10 H 3.882187 3.397104 2.158849 1.089462 2.157106 11 H 3.397104 3.882187 3.415947 2.157106 1.089462 12 H 2.158693 3.429739 3.909220 3.415019 2.165579 13 H 2.166952 3.306935 4.500992 4.827983 4.145353 14 H 3.118860 2.164422 3.018218 4.303901 4.844942 15 S 2.582014 2.582014 3.925448 4.908918 4.908918 16 H 2.164422 3.118860 4.372364 4.844943 4.303901 17 H 3.306935 2.166952 2.806101 4.145353 4.827984 18 O 3.309283 3.309283 4.467990 5.374297 5.374297 19 O 3.698405 3.698405 5.032557 6.079131 6.079131 6 7 8 9 10 6 C 0.000000 7 C 2.557254 0.000000 8 C 3.752939 2.674676 0.000000 9 H 3.909220 4.613261 2.813434 0.000000 10 H 3.415947 5.367981 4.708549 2.486757 0.000000 11 H 2.158849 4.708549 5.367981 4.312711 2.484333 12 H 1.088331 2.813434 4.613261 4.997526 4.312711 13 H 2.806101 1.108211 3.601509 5.414972 5.897255 14 H 4.372363 3.273909 1.108759 3.089031 5.122028 15 S 3.925448 1.782027 1.782027 4.439349 5.927453 16 H 3.018218 1.108759 3.273909 5.222278 5.920221 17 H 4.500993 3.601510 1.108211 2.716814 4.885749 18 O 4.467991 2.639356 2.639356 4.925303 6.331466 19 O 5.032557 2.650662 2.650662 5.444548 7.091994 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.885749 2.716815 0.000000 14 H 5.920220 5.222277 4.316693 0.000000 15 S 5.927453 4.439349 2.434826 2.433913 0.000000 16 H 5.122028 3.089030 1.748690 3.547770 2.433913 17 H 5.897255 5.414973 4.390341 1.748690 2.434826 18 O 6.331467 4.925304 2.773496 3.529099 1.445395 19 O 7.091993 5.444547 3.290585 2.738704 1.445999 16 17 18 19 16 H 0.000000 17 H 4.316693 0.000000 18 O 3.529099 2.773496 0.000000 19 O 2.738703 3.290585 2.490234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124681 0.6888392 0.6126106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7015120507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993331784674E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094052 0.000005809 0.000447455 2 6 -0.000094053 -0.000005955 0.000447449 3 6 -0.000134582 0.000026458 -0.000102598 4 6 -0.000172135 -0.000010277 -0.000704885 5 6 -0.000172135 0.000010482 -0.000704881 6 6 -0.000134580 -0.000026437 -0.000102603 7 6 -0.000095295 0.000064341 0.000825007 8 6 -0.000095290 -0.000064604 0.000824990 9 1 -0.000010849 0.000002301 -0.000009284 10 1 -0.000006982 0.000003619 -0.000100988 11 1 -0.000006982 -0.000003588 -0.000100990 12 1 -0.000010849 -0.000002299 -0.000009286 13 1 -0.000015943 -0.000044654 0.000098888 14 1 -0.000015858 -0.000046903 0.000109157 15 16 0.000325336 -0.000000006 0.000124081 16 1 -0.000015860 0.000046869 0.000109172 17 1 -0.000015946 0.000044622 0.000098901 18 8 0.001534378 0.000000094 -0.000225041 19 8 -0.000768324 0.000000129 -0.001024543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534378 RMS 0.000354364 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 = 0.011256820 at pt 48 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63014 # 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 -0.724845 0.710602 -0.228470 2 6 0 -0.724791 -0.710586 -0.228689 3 6 0 -1.924935 -1.410400 -0.143699 4 6 0 -3.129660 -0.697736 -0.045381 5 6 0 -3.129712 0.697514 -0.045166 6 6 0 -1.925041 1.410298 -0.143264 7 6 0 0.628138 1.338216 -0.261220 8 6 0 0.628240 -1.338088 -0.261633 9 1 0 -1.931062 -2.498718 -0.141959 10 1 0 -4.069733 -1.242350 0.035743 11 1 0 -4.069827 1.242031 0.036125 12 1 0 -1.931251 2.498616 -0.141189 13 1 0 0.708275 2.190312 0.442969 14 1 0 0.851645 -1.783134 -1.252381 15 16 0 1.729900 0.000042 0.151551 16 1 0 0.851511 1.783586 -1.251829 17 1 0 0.708442 -2.190396 0.442292 18 8 0 1.967799 -0.000169 1.577270 19 8 0 2.863379 0.000224 -0.746417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421189 0.000000 3 C 2.438452 1.391871 0.000000 4 C 2.792861 2.411879 1.403181 0.000000 5 C 2.411879 2.792861 2.429917 1.395250 0.000000 6 C 1.391871 2.438452 2.820698 2.429917 1.403181 7 C 1.491823 2.455416 3.753250 4.279338 3.818196 8 C 2.455416 1.491823 2.556919 3.818196 4.279338 9 H 3.429604 2.158710 1.088337 2.165525 3.414971 10 H 3.882281 3.397254 2.158842 1.089460 2.157141 11 H 3.397254 3.882281 3.415888 2.157141 1.089460 12 H 2.158710 3.429604 3.909021 3.414971 2.165525 13 H 2.166612 3.304545 4.499233 4.827945 4.146911 14 H 3.122889 2.164129 3.012890 4.299503 4.843779 15 S 2.583618 2.583618 3.928655 4.913349 4.913349 16 H 2.164129 3.122890 4.374717 4.843779 4.299503 17 H 3.304545 2.166612 2.808282 4.146912 4.827946 18 O 3.319070 3.319070 4.483733 5.394783 5.394783 19 O 3.694355 3.694355 5.028029 6.074135 6.074135 6 7 8 9 10 6 C 0.000000 7 C 2.556919 0.000000 8 C 3.753250 2.676304 0.000000 9 H 3.909021 4.613653 2.812723 0.000000 10 H 3.415888 5.368194 4.708348 2.486755 0.000000 11 H 2.158842 4.708348 5.368194 4.312683 2.484382 12 H 1.088337 2.812723 4.613653 4.997334 4.312683 13 H 2.808282 1.108319 3.598955 5.412509 5.897319 14 H 4.374716 3.282558 1.108854 3.080351 5.115826 15 S 3.928656 1.781844 1.781844 4.442139 5.932343 16 H 3.012889 1.108854 3.282558 5.226151 5.918849 17 H 4.499234 3.598955 1.108319 2.720917 4.888254 18 O 4.483733 2.639320 2.639320 4.939597 6.353827 19 O 5.028029 2.649895 2.649895 5.440290 7.086876 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.888254 2.720918 0.000000 14 H 5.918848 5.226150 4.322389 0.000000 15 S 5.932343 4.442139 2.434322 2.433531 0.000000 16 H 5.115826 3.080350 1.748795 3.566720 2.433531 17 H 5.897320 5.412509 4.380708 1.748795 2.434322 18 O 6.353827 4.939598 2.769702 3.525859 1.445431 19 O 7.086876 5.440289 3.294784 2.735587 1.446071 16 17 18 19 16 H 0.000000 17 H 4.322389 0.000000 18 O 3.525859 2.769702 0.000000 19 O 2.735587 3.294784 2.490297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136741 0.6878749 0.6116757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6462193414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995133941504E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089166 0.000006221 0.000425063 2 6 -0.000089165 -0.000006358 0.000425065 3 6 -0.000123792 0.000025865 -0.000098985 4 6 -0.000154531 -0.000010181 -0.000671557 5 6 -0.000154530 0.000010376 -0.000671544 6 6 -0.000123788 -0.000025844 -0.000098984 7 6 -0.000089953 0.000060506 0.000790934 8 6 -0.000089948 -0.000060757 0.000790917 9 1 -0.000009957 0.000002253 -0.000008940 10 1 -0.000005119 0.000003591 -0.000096073 11 1 -0.000005119 -0.000003562 -0.000096070 12 1 -0.000009957 -0.000002251 -0.000008937 13 1 -0.000015296 -0.000044403 0.000093806 14 1 -0.000015126 -0.000044114 0.000106297 15 16 0.000301999 -0.000000007 0.000118663 16 1 -0.000015130 0.000044077 0.000106309 17 1 -0.000015300 0.000044375 0.000093823 18 8 0.001457259 0.000000098 -0.000232600 19 8 -0.000753381 0.000000117 -0.000967187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457259 RMS 0.000337883 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 = 0.011921742 at pt 48 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87444 # 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 0.710531 -0.222129 2 6 0 -0.725892 -0.710517 -0.222348 3 6 0 -1.926690 -1.410300 -0.145197 4 6 0 -3.132087 -0.697752 -0.055406 5 6 0 -3.132139 0.697532 -0.055191 6 6 0 -1.926796 1.410199 -0.144762 7 6 0 0.626659 1.339009 -0.249354 8 6 0 0.626761 -1.338884 -0.249768 9 1 0 -1.932772 -2.498625 -0.143570 10 1 0 -4.072723 -1.242371 0.018847 11 1 0 -4.072817 1.242057 0.019229 12 1 0 -1.932961 2.498523 -0.142799 13 1 0 0.705694 2.185354 0.462025 14 1 0 0.849601 -1.792630 -1.236792 15 16 0 1.731337 0.000042 0.152139 16 1 0 0.849466 1.793077 -1.236238 17 1 0 0.705859 -2.185443 0.461350 18 8 0 1.984231 -0.000168 1.575314 19 8 0 2.855397 0.000225 -0.757699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421048 0.000000 3 C 2.438365 1.391964 0.000000 4 C 2.792950 2.412013 1.403128 0.000000 5 C 2.412013 2.792950 2.429849 1.395284 0.000000 6 C 1.391964 2.438365 2.820498 2.429849 1.403128 7 C 1.491732 2.455744 3.753550 4.279507 3.818083 8 C 2.455744 1.491732 2.556588 3.818083 4.279507 9 H 3.429473 2.158726 1.088344 2.165473 3.414926 10 H 3.882372 3.397399 2.158835 1.089459 2.157175 11 H 3.397399 3.882372 3.415830 2.157175 1.089459 12 H 2.158726 3.429473 3.908828 3.414926 2.165473 13 H 2.166278 3.302101 4.497431 4.827897 4.148504 14 H 3.126932 2.163849 3.007582 4.295145 4.842659 15 S 2.585170 2.585170 3.931746 4.917609 4.917609 16 H 2.163849 3.126932 4.377103 4.842660 4.295145 17 H 3.302101 2.166278 2.810527 4.148505 4.827898 18 O 3.328805 3.328805 4.499325 5.415032 5.415032 19 O 3.690173 3.690174 5.023255 6.068801 6.068801 6 7 8 9 10 6 C 0.000000 7 C 2.556588 0.000000 8 C 3.753550 2.677893 0.000000 9 H 3.908828 4.614034 2.812025 0.000000 10 H 3.415830 5.368393 4.708143 2.486754 0.000000 11 H 2.158835 4.708143 5.368393 4.312656 2.484429 12 H 1.088344 2.812025 4.614034 4.997148 4.312656 13 H 2.810527 1.108425 3.596267 5.409982 5.897370 14 H 4.377102 3.291185 1.108946 3.071671 5.109666 15 S 3.931746 1.781668 1.781668 4.444825 5.937042 16 H 3.007582 1.108946 3.291185 5.230055 5.917527 17 H 4.497431 3.596267 1.108425 2.725139 4.890812 18 O 4.499325 2.639281 2.639281 4.953761 6.375919 19 O 5.023254 2.649156 2.649156 5.435804 7.081378 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.890812 2.725140 0.000000 14 H 5.917526 5.230054 4.327938 0.000000 15 S 5.937042 4.444825 2.433837 2.433158 0.000000 16 H 5.109666 3.071671 1.748899 3.585707 2.433158 17 H 5.897370 5.409982 4.370797 1.748899 2.433837 18 O 6.375919 4.953762 2.765967 3.522533 1.445469 19 O 7.081377 5.435804 3.299051 2.732595 1.446139 16 17 18 19 16 H 0.000000 17 H 4.327938 0.000000 18 O 3.522533 2.765967 0.000000 19 O 2.732595 3.299051 2.490357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148188 0.6869485 0.6107775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5930421220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996852176451E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 -0.000084400 0.000006621 0.000403289 2 6 -0.000084401 -0.000006754 0.000403284 3 6 -0.000113513 0.000025291 -0.000095312 4 6 -0.000137961 -0.000010081 -0.000638931 5 6 -0.000137960 0.000010268 -0.000638925 6 6 -0.000113512 -0.000025270 -0.000095310 7 6 -0.000084733 0.000056770 0.000757139 8 6 -0.000084729 -0.000057012 0.000757127 9 1 -0.000009112 0.000002207 -0.000008589 10 1 -0.000003376 0.000003564 -0.000091271 11 1 -0.000003376 -0.000003535 -0.000091273 12 1 -0.000009112 -0.000002205 -0.000008589 13 1 -0.000014652 -0.000044099 0.000088754 14 1 -0.000014457 -0.000041327 0.000103408 15 16 0.000279905 -0.000000007 0.000113274 16 1 -0.000014460 0.000041295 0.000103420 17 1 -0.000014655 0.000044071 0.000088767 18 8 0.001381787 0.000000095 -0.000238955 19 8 -0.000737283 0.000000109 -0.000911308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381787 RMS 0.000321752 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 = 0.012639775 at pt 48 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11874 # 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 0.710461 -0.215813 2 6 0 -0.726976 -0.710449 -0.216032 3 6 0 -1.928373 -1.410203 -0.146710 4 6 0 -3.134379 -0.697768 -0.065417 5 6 0 -3.134431 0.697551 -0.065202 6 6 0 -1.928480 1.410102 -0.146276 7 6 0 0.625188 1.339780 -0.237434 8 6 0 0.625290 -1.339660 -0.237847 9 1 0 -1.934409 -2.498535 -0.145194 10 1 0 -4.075526 -1.242391 0.001992 11 1 0 -4.075620 1.242082 0.002375 12 1 0 -1.934598 2.498433 -0.144424 13 1 0 0.703107 2.180256 0.481153 14 1 0 0.847596 -1.802139 -1.221031 15 16 0 1.732714 0.000042 0.152727 16 1 0 0.847460 1.802580 -1.220474 17 1 0 0.703272 -2.180351 0.480479 18 8 0 2.000596 -0.000167 1.573197 19 8 0 2.847215 0.000227 -0.768896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420910 0.000000 3 C 2.438281 1.392055 0.000000 4 C 2.793037 2.412143 1.403075 0.000000 5 C 2.412143 2.793037 2.429783 1.395319 0.000000 6 C 1.392055 2.438281 2.820305 2.429783 1.403075 7 C 1.491645 2.456063 3.753840 4.279665 3.817966 8 C 2.456063 1.491645 2.556262 3.817966 4.279665 9 H 3.429345 2.158741 1.088350 2.165422 3.414882 10 H 3.882460 3.397541 2.158828 1.089457 2.157208 11 H 3.397541 3.882460 3.415773 2.157208 1.089457 12 H 2.158741 3.429345 3.908642 3.414882 2.165422 13 H 2.165952 3.299603 4.495586 4.827841 4.150134 14 H 3.130985 2.163582 3.002296 4.290827 4.841584 15 S 2.586669 2.586669 3.934719 4.921699 4.921699 16 H 2.163582 3.130985 4.379520 4.841584 4.290827 17 H 3.299603 2.165952 2.812837 4.150134 4.827841 18 O 3.338486 3.338486 4.514763 5.435041 5.435041 19 O 3.685859 3.685859 5.018234 6.063130 6.063129 6 7 8 9 10 6 C 0.000000 7 C 2.556262 0.000000 8 C 3.753840 2.679440 0.000000 9 H 3.908642 4.614403 2.811340 0.000000 10 H 3.415773 5.368580 4.707935 2.486753 0.000000 11 H 2.158828 4.707935 5.368580 4.312630 2.484473 12 H 1.088350 2.811340 4.614403 4.996969 4.312630 13 H 2.812837 1.108529 3.593441 5.407392 5.897409 14 H 4.379519 3.299786 1.109034 3.062996 5.103551 15 S 3.934719 1.781499 1.781499 4.447408 5.941550 16 H 3.002296 1.109034 3.299786 5.233987 5.916254 17 H 4.495586 3.593441 1.108529 2.729481 4.893427 18 O 4.514763 2.639240 2.639240 4.967794 6.397739 19 O 5.018234 2.648445 2.648445 5.431090 7.075500 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.893427 2.729482 0.000000 14 H 5.916253 5.233986 4.333333 0.000000 15 S 5.941550 4.447408 2.433370 2.432797 0.000000 16 H 5.103550 3.062996 1.749002 3.604720 2.432797 17 H 5.897409 5.407392 4.360607 1.749002 2.433370 18 O 6.397739 4.967795 2.762297 3.519122 1.445509 19 O 7.075500 5.431090 3.303385 2.729730 1.446202 16 17 18 19 16 H 0.000000 17 H 4.333333 0.000000 18 O 3.519122 2.762297 0.000000 19 O 2.729729 3.303385 2.490414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5159037 0.6860599 0.6099159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5419806450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998488149026E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 -0.000079809 0.000007094 0.000382131 2 6 -0.000079808 -0.000007218 0.000382128 3 6 -0.000103680 0.000024737 -0.000091591 4 6 -0.000122440 -0.000009911 -0.000606996 5 6 -0.000122440 0.000010089 -0.000606990 6 6 -0.000103678 -0.000024716 -0.000091599 7 6 -0.000079628 0.000053104 0.000723633 8 6 -0.000079624 -0.000053334 0.000723619 9 1 -0.000008311 0.000002164 -0.000008236 10 1 -0.000001748 0.000003537 -0.000086588 11 1 -0.000001748 -0.000003511 -0.000086589 12 1 -0.000008310 -0.000002162 -0.000008237 13 1 -0.000014009 -0.000043739 0.000083725 14 1 -0.000013800 -0.000038563 0.000100492 15 16 0.000258972 -0.000000006 0.000107936 16 1 -0.000013802 0.000038531 0.000100503 17 1 -0.000014012 0.000043712 0.000083739 18 8 0.001307954 0.000000088 -0.000244200 19 8 -0.000720078 0.000000105 -0.000856880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307954 RMS 0.000305965 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 = 0.013421503 at pt 71 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36304 # 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 -0.728097 0.710393 -0.209521 2 6 0 -0.728043 -0.710384 -0.209740 3 6 0 -1.929985 -1.410109 -0.148238 4 6 0 -3.136536 -0.697783 -0.075414 5 6 0 -3.136589 0.697569 -0.075199 6 6 0 -1.930092 1.410009 -0.147803 7 6 0 0.623725 1.340530 -0.225461 8 6 0 0.623827 -1.340413 -0.225875 9 1 0 -1.935975 -2.498448 -0.146831 10 1 0 -4.078143 -1.242410 -0.014822 11 1 0 -4.078237 1.242106 -0.014439 12 1 0 -1.936164 2.498347 -0.146060 13 1 0 0.700515 2.175017 0.500346 14 1 0 0.845628 -1.811656 -1.205099 15 16 0 1.734033 0.000042 0.153313 16 1 0 0.845491 1.812092 -1.204539 17 1 0 0.700680 -2.175118 0.499674 18 8 0 2.016894 -0.000166 1.570919 19 8 0 2.838836 0.000228 -0.780005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420777 0.000000 3 C 2.438200 1.392143 0.000000 4 C 2.793121 2.412268 1.403024 0.000000 5 C 2.412268 2.793121 2.429719 1.395352 0.000000 6 C 1.392143 2.438200 2.820118 2.429719 1.403024 7 C 1.491560 2.456374 3.754120 4.279813 3.817845 8 C 2.456374 1.491560 2.555942 3.817845 4.279813 9 H 3.429222 2.158757 1.088356 2.165373 3.414840 10 H 3.882545 3.397677 2.158820 1.089455 2.157241 11 H 3.397677 3.882545 3.415718 2.157241 1.089455 12 H 2.158757 3.429222 3.908461 3.414840 2.165373 13 H 2.165633 3.297050 4.493698 4.827778 4.151803 14 H 3.135047 2.163327 2.997036 4.286553 4.840551 15 S 2.588114 2.588114 3.937574 4.925618 4.925618 16 H 2.163327 3.135047 4.381966 4.840552 4.286553 17 H 3.297050 2.165633 2.815214 4.151803 4.827778 18 O 3.348109 3.348109 4.530043 5.454807 5.454807 19 O 3.681412 3.681412 5.012966 6.057122 6.057122 6 7 8 9 10 6 C 0.000000 7 C 2.555942 0.000000 8 C 3.754120 2.680943 0.000000 9 H 3.908461 4.614759 2.810672 0.000000 10 H 3.415718 5.368753 4.707724 2.486753 0.000000 11 H 2.158820 4.707724 5.368753 4.312604 2.484516 12 H 1.088356 2.810672 4.614759 4.996795 4.312604 13 H 2.815214 1.108630 3.590477 5.404738 5.897438 14 H 4.381965 3.308355 1.109119 3.054330 5.097482 15 S 3.937574 1.781337 1.781337 4.449887 5.945868 16 H 2.997036 1.109119 3.308355 5.237944 5.915030 17 H 4.493698 3.590477 1.108630 2.733946 4.896100 18 O 4.530044 2.639197 2.639197 4.981691 6.419284 19 O 5.012966 2.647762 2.647762 5.426150 7.069246 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.896100 2.733946 0.000000 14 H 5.915030 5.237944 4.338567 0.000000 15 S 5.945868 4.449887 2.432921 2.432447 0.000000 16 H 5.097482 3.054330 1.749104 3.623749 2.432447 17 H 5.897438 5.404738 4.350135 1.749104 2.432921 18 O 6.419285 4.981692 2.758696 3.515627 1.445550 19 O 7.069246 5.426150 3.307782 2.726995 1.446261 16 17 18 19 16 H 0.000000 17 H 4.338567 0.000000 18 O 3.515627 2.758695 0.000000 19 O 2.726995 3.307782 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169304 0.6852089 0.6090907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4930338311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100004347608 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075309 0.000007448 0.000361542 2 6 -0.000075308 -0.000007566 0.000361539 3 6 -0.000094455 0.000024205 -0.000087809 4 6 -0.000107838 -0.000009837 -0.000575749 5 6 -0.000107839 0.000010006 -0.000575744 6 6 -0.000094452 -0.000024185 -0.000087810 7 6 -0.000074660 0.000049579 0.000690411 8 6 -0.000074656 -0.000049798 0.000690398 9 1 -0.000007552 0.000002121 -0.000007882 10 1 -0.000000234 0.000003511 -0.000082021 11 1 -0.000000234 -0.000003485 -0.000082021 12 1 -0.000007551 -0.000002120 -0.000007880 13 1 -0.000013368 -0.000043322 0.000078732 14 1 -0.000013169 -0.000035805 0.000097544 15 16 0.000239257 -0.000000008 0.000102683 16 1 -0.000013173 0.000035774 0.000097554 17 1 -0.000013372 0.000043297 0.000078746 18 8 0.001235735 0.000000091 -0.000248333 19 8 -0.000701821 0.000000094 -0.000803900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235735 RMS 0.000290511 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 = 0.014264815 at pt 71 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60734 # 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 -0.729147 0.710328 -0.203253 2 6 0 -0.729093 -0.710320 -0.203472 3 6 0 -1.931525 -1.410019 -0.149779 4 6 0 -3.138559 -0.697798 -0.085397 5 6 0 -3.138611 0.697587 -0.085181 6 6 0 -1.931632 1.409919 -0.149345 7 6 0 0.622271 1.341256 -0.213437 8 6 0 0.622373 -1.341143 -0.213851 9 1 0 -1.937468 -2.498364 -0.148479 10 1 0 -4.080575 -1.242428 -0.031597 11 1 0 -4.080669 1.242129 -0.031214 12 1 0 -1.937657 2.498263 -0.147709 13 1 0 0.697921 2.169637 0.519598 14 1 0 0.843698 -1.821176 -1.188998 15 16 0 1.735293 0.000042 0.153898 16 1 0 0.843560 1.821607 -1.188435 17 1 0 0.698085 -2.169745 0.518928 18 8 0 2.033120 -0.000165 1.568479 19 8 0 2.830260 0.000229 -0.791024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420648 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412389 1.402973 0.000000 5 C 2.412389 2.793201 2.429657 1.395386 0.000000 6 C 1.392229 2.438123 2.819938 2.429657 1.402973 7 C 1.491478 2.456675 3.754390 4.279951 3.817722 8 C 2.456675 1.491478 2.555629 3.817722 4.279951 9 H 3.429102 2.158772 1.088362 2.165325 3.414799 10 H 3.882626 3.397809 2.158812 1.089454 2.157273 11 H 3.397809 3.882626 3.415665 2.157273 1.089454 12 H 2.158772 3.429102 3.908287 3.414799 2.165325 13 H 2.165322 3.294443 4.491769 4.827710 4.153513 14 H 3.139116 2.163085 2.991803 4.282322 4.839563 15 S 2.589503 2.589503 3.940310 4.929368 4.929368 16 H 2.163085 3.139116 4.384440 4.839563 4.282322 17 H 3.294443 2.165322 2.817659 4.153513 4.827710 18 O 3.357670 3.357670 4.545163 5.474327 5.474327 19 O 3.676832 3.676832 5.007453 6.050780 6.050780 6 7 8 9 10 6 C 0.000000 7 C 2.555629 0.000000 8 C 3.754390 2.682400 0.000000 9 H 3.908287 4.615102 2.810021 0.000000 10 H 3.415665 5.368915 4.707513 2.486753 0.000000 11 H 2.158812 4.707513 5.368915 4.312580 2.484557 12 H 1.088362 2.810021 4.615102 4.996627 4.312580 13 H 2.817659 1.108728 3.587372 5.402022 5.897459 14 H 4.384439 3.316885 1.109201 3.045677 5.091462 15 S 3.940310 1.781182 1.781182 4.452262 5.949996 16 H 2.991803 1.109201 3.316886 5.241925 5.913856 17 H 4.491769 3.587372 1.108728 2.738533 4.898835 18 O 4.545163 2.639153 2.639153 4.995449 6.440552 19 O 5.007453 2.647107 2.647107 5.420983 7.062617 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.898835 2.738534 0.000000 14 H 5.913856 5.241925 4.343632 0.000000 15 S 5.949996 4.452262 2.432493 2.432107 0.000000 16 H 5.091462 3.045677 1.749204 3.642783 2.432107 17 H 5.897459 5.402022 4.339382 1.749204 2.432493 18 O 6.440553 4.995449 2.755168 3.512048 1.445593 19 O 7.062617 5.420983 3.312239 2.724395 1.446317 16 17 18 19 16 H 0.000000 17 H 4.343633 0.000000 18 O 3.512048 2.755168 0.000000 19 O 2.724395 3.312239 2.490519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5179005 0.6843955 0.6083019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4462019375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100151972953 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070971 0.000007866 0.000341533 2 6 -0.000070971 -0.000007977 0.000341529 3 6 -0.000085657 0.000023694 -0.000084002 4 6 -0.000094219 -0.000009698 -0.000545168 5 6 -0.000094219 0.000009859 -0.000545161 6 6 -0.000085656 -0.000023675 -0.000084006 7 6 -0.000069804 0.000046141 0.000657482 8 6 -0.000069801 -0.000046350 0.000657471 9 1 -0.000006835 0.000002081 -0.000007525 10 1 0.000001176 0.000003487 -0.000077554 11 1 0.000001176 -0.000003462 -0.000077555 12 1 -0.000006835 -0.000002079 -0.000007525 13 1 -0.000012731 -0.000042847 0.000073773 14 1 -0.000012575 -0.000033070 0.000094570 15 16 0.000220617 -0.000000005 0.000097484 16 1 -0.000012577 0.000033040 0.000094579 17 1 -0.000012734 0.000042823 0.000073786 18 8 0.001165131 0.000000085 -0.000251356 19 8 -0.000682514 0.000000088 -0.000752355 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165131 RMS 0.000275382 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 = 0.015182543 at pt 71 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85164 # 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 -0.730179 0.710265 -0.197007 2 6 0 -0.730125 -0.710259 -0.197226 3 6 0 -1.932992 -1.409932 -0.151333 4 6 0 -3.140447 -0.697813 -0.095365 5 6 0 -3.140500 0.697605 -0.095150 6 6 0 -1.933098 1.409832 -0.150898 7 6 0 0.620826 1.341959 -0.201364 8 6 0 0.620927 -1.341849 -0.201779 9 1 0 -1.938889 -2.498283 -0.150138 10 1 0 -4.082822 -1.242445 -0.048332 11 1 0 -4.082916 1.242151 -0.047949 12 1 0 -1.939078 2.498183 -0.149368 13 1 0 0.695325 2.164116 0.538904 14 1 0 0.841804 -1.830694 -1.172730 15 16 0 1.736493 0.000042 0.154482 16 1 0 0.841666 1.831120 -1.172164 17 1 0 0.695489 -2.164230 0.538235 18 8 0 2.049271 -0.000164 1.565877 19 8 0 2.821488 0.000231 -0.801951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420524 0.000000 3 C 2.438048 1.392313 0.000000 4 C 2.793279 2.412505 1.402924 0.000000 5 C 2.412505 2.793279 2.429598 1.395418 0.000000 6 C 1.392313 2.438048 2.819765 2.429598 1.402924 7 C 1.491399 2.456966 3.754649 4.280079 3.817597 8 C 2.456966 1.491399 2.555324 3.817597 4.280079 9 H 3.428987 2.158786 1.088368 2.165279 3.414761 10 H 3.882705 3.397936 2.158804 1.089453 2.157303 11 H 3.397936 3.882705 3.415613 2.157303 1.089453 12 H 2.158786 3.428987 3.908120 3.414761 2.165279 13 H 2.165020 3.291782 4.489799 4.827637 4.155266 14 H 3.143189 2.162856 2.986600 4.278137 4.838617 15 S 2.590836 2.590836 3.942926 4.932948 4.932948 16 H 2.162856 3.143189 4.386939 4.838618 4.278137 17 H 3.291782 2.165020 2.820173 4.155266 4.827638 18 O 3.367167 3.367167 4.560117 5.493598 5.493598 19 O 3.672118 3.672118 5.001694 6.044105 6.044105 6 7 8 9 10 6 C 0.000000 7 C 2.555324 0.000000 8 C 3.754649 2.683808 0.000000 9 H 3.908120 4.615433 2.809389 0.000000 10 H 3.415613 5.369066 4.707302 2.486754 0.000000 11 H 2.158804 4.707302 5.369066 4.312556 2.484596 12 H 1.088368 2.809389 4.615433 4.996466 4.312556 13 H 2.820173 1.108824 3.584123 5.399243 5.897474 14 H 4.386939 3.325373 1.109280 3.037042 5.085494 15 S 3.942926 1.781034 1.781034 4.454532 5.953935 16 H 2.986600 1.109280 3.325373 5.245927 5.912730 17 H 4.489799 3.584123 1.108824 2.743246 4.901633 18 O 4.560118 2.639108 2.639108 5.009065 6.461540 19 O 5.001694 2.646480 2.646480 5.415591 7.055614 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.901633 2.743246 0.000000 14 H 5.912730 5.245927 4.348523 0.000000 15 S 5.953935 4.454532 2.432083 2.431780 0.000000 16 H 5.085494 3.037042 1.749302 3.661814 2.431780 17 H 5.897474 5.399243 4.328346 1.749302 2.432083 18 O 6.461540 5.009065 2.751718 3.508387 1.445637 19 O 7.055614 5.415591 3.316755 2.721932 1.446367 16 17 18 19 16 H 0.000000 17 H 4.348523 0.000000 18 O 3.508388 2.751718 0.000000 19 O 2.721932 3.316755 2.490568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188154 0.6836195 0.6075493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4014844392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100291843382 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066764 0.000008249 0.000322062 2 6 -0.000066764 -0.000008354 0.000322059 3 6 -0.000077366 0.000023204 -0.000080161 4 6 -0.000081502 -0.000009580 -0.000515235 5 6 -0.000081503 0.000009732 -0.000515231 6 6 -0.000077364 -0.000023185 -0.000080165 7 6 -0.000065076 0.000042831 0.000624848 8 6 -0.000065073 -0.000043029 0.000624836 9 1 -0.000006161 0.000002042 -0.000007166 10 1 0.000002483 0.000003463 -0.000073189 11 1 0.000002483 -0.000003440 -0.000073190 12 1 -0.000006160 -0.000002040 -0.000007166 13 1 -0.000012096 -0.000042313 0.000068853 14 1 -0.000012008 -0.000030355 0.000091566 15 16 0.000203077 -0.000000008 0.000092359 16 1 -0.000012010 0.000030326 0.000091575 17 1 -0.000012100 0.000042291 0.000068866 18 8 0.001096114 0.000000083 -0.000253295 19 8 -0.000662208 0.000000083 -0.000702225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096114 RMS 0.000260567 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 = 0.016182389 at pt 71 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09594 # 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 -0.731193 0.710204 -0.190783 2 6 0 -0.731139 -0.710200 -0.191002 3 6 0 -1.934385 -1.409849 -0.152899 4 6 0 -3.142202 -0.697828 -0.105319 5 6 0 -3.142255 0.697622 -0.105104 6 6 0 -1.934492 1.409750 -0.152464 7 6 0 0.619389 1.342635 -0.189245 8 6 0 0.619491 -1.342530 -0.189659 9 1 0 -1.940237 -2.498206 -0.151807 10 1 0 -4.084887 -1.242461 -0.065029 11 1 0 -4.084981 1.242172 -0.064646 12 1 0 -1.940426 2.498106 -0.151037 13 1 0 0.692729 2.158453 0.558256 14 1 0 0.839945 -1.840204 -1.156297 15 16 0 1.737635 0.000042 0.155064 16 1 0 0.839806 1.840625 -1.155729 17 1 0 0.692892 -2.158573 0.557589 18 8 0 2.065345 -0.000163 1.563112 19 8 0 2.812523 0.000232 -0.812783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420404 0.000000 3 C 2.437976 1.392394 0.000000 4 C 2.793353 2.412617 1.402876 0.000000 5 C 2.412617 2.793353 2.429541 1.395450 0.000000 6 C 1.392394 2.437976 2.819598 2.429541 1.402876 7 C 1.491323 2.457247 3.754897 4.280199 3.817471 8 C 2.457247 1.491323 2.555028 3.817472 4.280199 9 H 3.428877 2.158800 1.088373 2.165235 3.414725 10 H 3.882780 3.398058 2.158796 1.089451 2.157333 11 H 3.398058 3.882780 3.415562 2.157333 1.089451 12 H 2.158800 3.428877 3.907959 3.414725 2.165235 13 H 2.164726 3.289066 4.487788 4.827563 4.157063 14 H 3.147264 2.162640 2.981430 4.274000 4.837715 15 S 2.592113 2.592113 3.945423 4.936358 4.936358 16 H 2.162640 3.147264 4.389463 4.837715 4.274000 17 H 3.289066 2.164726 2.822758 4.157063 4.827563 18 O 3.376595 3.376595 4.574904 5.512617 5.512617 19 O 3.667270 3.667270 4.995689 6.037097 6.037097 6 7 8 9 10 6 C 0.000000 7 C 2.555028 0.000000 8 C 3.754897 2.685165 0.000000 9 H 3.907959 4.615750 2.808777 0.000000 10 H 3.415562 5.369206 4.707092 2.486755 0.000000 11 H 2.158796 4.707092 5.369206 4.312534 2.484633 12 H 1.088373 2.808777 4.615750 4.996311 4.312534 13 H 2.822759 1.108916 3.580729 5.396403 5.897483 14 H 4.389462 3.333812 1.109355 3.028429 5.079580 15 S 3.945423 1.780893 1.780893 4.456697 5.957685 16 H 2.981429 1.109355 3.333812 5.249947 5.911653 17 H 4.487789 3.580729 1.108916 2.748083 4.904496 18 O 4.574905 2.639063 2.639063 5.022535 6.482245 19 O 4.995689 2.645880 2.645880 5.409973 7.048240 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.904496 2.748084 0.000000 14 H 5.911653 5.249947 4.353231 0.000000 15 S 5.957685 4.456697 2.431693 2.431464 0.000000 16 H 5.079580 3.028428 1.749397 3.680829 2.431464 17 H 5.897484 5.396403 4.317026 1.749397 2.431693 18 O 6.482245 5.022535 2.748352 3.504646 1.445682 19 O 7.048240 5.409973 3.321324 2.719608 1.446414 16 17 18 19 16 H 0.000000 17 H 4.353231 0.000000 18 O 3.504646 2.748352 0.000000 19 O 2.719608 3.321324 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196767 0.6828808 0.6068328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3588800454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100424106281 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062701 0.000008622 0.000303113 2 6 -0.000062701 -0.000008721 0.000303108 3 6 -0.000069548 0.000022736 -0.000076291 4 6 -0.000069672 -0.000009460 -0.000485931 5 6 -0.000069673 0.000009604 -0.000485926 6 6 -0.000069546 -0.000022718 -0.000076297 7 6 -0.000060466 0.000039644 0.000592505 8 6 -0.000060463 -0.000039832 0.000592494 9 1 -0.000005526 0.000002005 -0.000006806 10 1 0.000003690 0.000003440 -0.000068924 11 1 0.000003690 -0.000003419 -0.000068925 12 1 -0.000005526 -0.000002003 -0.000006806 13 1 -0.000011465 -0.000041722 0.000063974 14 1 -0.000011470 -0.000027662 0.000088533 15 16 0.000186600 -0.000000005 0.000087310 16 1 -0.000011472 0.000027634 0.000088541 17 1 -0.000011469 0.000041702 0.000063987 18 8 0.001028663 0.000000079 -0.000254179 19 8 -0.000640945 0.000000076 -0.000653480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028663 RMS 0.000246056 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 = 0.017277617 at pt 71 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34024 # 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 -0.732187 0.710145 -0.184580 2 6 0 -0.732134 -0.710143 -0.184799 3 6 0 -1.935704 -1.409769 -0.154475 4 6 0 -3.143823 -0.697841 -0.115259 5 6 0 -3.143876 0.697639 -0.115044 6 6 0 -1.935811 1.409670 -0.154040 7 6 0 0.617963 1.343286 -0.177081 8 6 0 0.618064 -1.343184 -0.177495 9 1 0 -1.941511 -2.498132 -0.153486 10 1 0 -4.086769 -1.242476 -0.081688 11 1 0 -4.086863 1.242192 -0.081305 12 1 0 -1.941701 2.498032 -0.152715 13 1 0 0.690133 2.152648 0.577649 14 1 0 0.838121 -1.849701 -1.139702 15 16 0 1.738717 0.000042 0.155643 16 1 0 0.837981 1.850117 -1.139131 17 1 0 0.690296 -2.152775 0.576984 18 8 0 2.081339 -0.000162 1.560185 19 8 0 2.803366 0.000233 -0.823519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420288 0.000000 3 C 2.437908 1.392472 0.000000 4 C 2.793424 2.412723 1.402829 0.000000 5 C 2.412723 2.793424 2.429486 1.395481 0.000000 6 C 1.392472 2.437908 2.819439 2.429486 1.402829 7 C 1.491251 2.457517 3.755135 4.280310 3.817347 8 C 2.457517 1.491251 2.554740 3.817347 4.280310 9 H 3.428771 2.158814 1.088378 2.165192 3.414690 10 H 3.882851 3.398174 2.158787 1.089450 2.157361 11 H 3.398174 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428771 3.907806 3.414690 2.165192 13 H 2.164441 3.286297 4.485738 4.827487 4.158906 14 H 3.151339 2.162437 2.976293 4.269911 4.836855 15 S 2.593331 2.593331 3.947799 4.939598 4.939598 16 H 2.162437 3.151340 4.392008 4.836855 4.269911 17 H 3.286297 2.164441 2.825415 4.158906 4.827488 18 O 3.385952 3.385952 4.589520 5.531382 5.531382 19 O 3.662288 3.662288 4.989440 6.029759 6.029759 6 7 8 9 10 6 C 0.000000 7 C 2.554740 0.000000 8 C 3.755135 2.686470 0.000000 9 H 3.907806 4.616054 2.808186 0.000000 10 H 3.415514 5.369335 4.706886 2.486756 0.000000 11 H 2.158787 4.706886 5.369335 4.312512 2.484668 12 H 1.088378 2.808186 4.616054 4.996163 4.312512 13 H 2.825415 1.109005 3.577189 5.393502 5.897490 14 H 4.392008 3.342196 1.109426 3.019841 5.073722 15 S 3.947799 1.780758 1.780758 4.458757 5.961247 16 H 2.976293 1.109426 3.342196 5.253983 5.910624 17 H 4.485739 3.577189 1.109005 2.753047 4.907427 18 O 4.589520 2.639018 2.639018 5.035856 6.502665 19 O 4.989440 2.645309 2.645309 5.404131 7.040497 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 4.907427 2.753048 0.000000 14 H 5.910624 5.253983 4.357751 0.000000 15 S 5.961247 4.458757 2.431323 2.431160 0.000000 16 H 5.073722 3.019841 1.749490 3.699818 2.431160 17 H 5.897490 5.393502 4.305423 1.749490 2.431323 18 O 6.502665 5.035857 2.745073 3.500825 1.445728 19 O 7.040497 5.404131 3.325945 2.717428 1.446456 16 17 18 19 16 H 0.000000 17 H 4.357751 0.000000 18 O 3.500825 2.745073 0.000000 19 O 2.717428 3.325945 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204858 0.6821793 0.6061522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3183878793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100548903748 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058792 0.000009006 0.000284658 2 6 -0.000058791 -0.000009099 0.000284655 3 6 -0.000062174 0.000022291 -0.000072400 4 6 -0.000058709 -0.000009320 -0.000457228 5 6 -0.000058710 0.000009457 -0.000457226 6 6 -0.000062172 -0.000022274 -0.000072406 7 6 -0.000055971 0.000036578 0.000560454 8 6 -0.000055968 -0.000036755 0.000560444 9 1 -0.000004931 0.000001969 -0.000006446 10 1 0.000004801 0.000003418 -0.000064757 11 1 0.000004802 -0.000003398 -0.000064759 12 1 -0.000004931 -0.000001967 -0.000006447 13 1 -0.000010840 -0.000041072 0.000059139 14 1 -0.000010958 -0.000024997 0.000085472 15 16 0.000171152 -0.000000008 0.000082335 16 1 -0.000010960 0.000024970 0.000085480 17 1 -0.000010843 0.000041053 0.000059151 18 8 0.000962751 0.000000077 -0.000254032 19 8 -0.000618757 0.000000070 -0.000606088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962751 RMS 0.000231838 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 = 0.018489575 at pt 95 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58454 # 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 -0.733162 0.710089 -0.178396 2 6 0 -0.733109 -0.710089 -0.178615 3 6 0 -1.936950 -1.409693 -0.156062 4 6 0 -3.145311 -0.697855 -0.125184 5 6 0 -3.145363 0.697655 -0.124969 6 6 0 -1.937056 1.409595 -0.155627 7 6 0 0.616545 1.343909 -0.164873 8 6 0 0.616647 -1.343811 -0.165288 9 1 0 -1.942713 -2.498061 -0.155172 10 1 0 -4.088469 -1.242490 -0.098310 11 1 0 -4.088563 1.242211 -0.097927 12 1 0 -1.942902 2.497962 -0.154402 13 1 0 0.687541 2.146702 0.597076 14 1 0 0.836331 -1.859180 -1.122947 15 16 0 1.739741 0.000042 0.156220 16 1 0 0.836190 1.859590 -1.122372 17 1 0 0.687703 -2.146835 0.596413 18 8 0 2.097250 -0.000161 1.557095 19 8 0 2.794017 0.000235 -0.834157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420178 0.000000 3 C 2.437843 1.392547 0.000000 4 C 2.793492 2.412825 1.402784 0.000000 5 C 2.412825 2.793492 2.429434 1.395510 0.000000 6 C 1.392547 2.437843 2.819288 2.429434 1.402784 7 C 1.491181 2.457776 3.755361 4.280413 3.817223 8 C 2.457776 1.491181 2.554463 3.817223 4.280413 9 H 3.428670 2.158827 1.088383 2.165152 3.414657 10 H 3.882920 3.398286 2.158779 1.089449 2.157389 11 H 3.398286 3.882920 3.415467 2.157389 1.089449 12 H 2.158827 3.428670 3.907660 3.414657 2.165152 13 H 2.164165 3.283474 4.483650 4.827413 4.160798 14 H 3.155413 2.162247 2.971193 4.265873 4.836037 15 S 2.594492 2.594491 3.950054 4.942669 4.942669 16 H 2.162247 3.155413 4.394573 4.836037 4.265873 17 H 3.283474 2.164165 2.828144 4.160798 4.827413 18 O 3.395235 3.395235 4.603961 5.549891 5.549891 19 O 3.657172 3.657172 4.982946 6.022091 6.022091 6 7 8 9 10 6 C 0.000000 7 C 2.554463 0.000000 8 C 3.755361 2.687720 0.000000 9 H 3.907660 4.616343 2.807618 0.000000 10 H 3.415467 5.369456 4.706684 2.486757 0.000000 11 H 2.158779 4.706684 5.369456 4.312492 2.484702 12 H 1.088383 2.807618 4.616343 4.996022 4.312492 13 H 2.828144 1.109092 3.573501 5.390541 5.897496 14 H 4.394573 3.350521 1.109493 3.011285 5.067923 15 S 3.950054 1.780631 1.780631 4.460711 5.964621 16 H 2.971193 1.109493 3.350521 5.258032 5.909643 17 H 4.483650 3.573501 1.109092 2.758139 4.910428 18 O 4.603961 2.638974 2.638974 5.049026 6.522796 19 O 4.982946 2.644765 2.644765 5.398065 7.032386 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.910428 2.758139 0.000000 14 H 5.909643 5.258032 4.362076 0.000000 15 S 5.964621 4.460711 2.430973 2.430869 0.000000 16 H 5.067923 3.011285 1.749580 3.718771 2.430869 17 H 5.897496 5.390541 4.293537 1.749580 2.430973 18 O 6.522797 5.049026 2.741886 3.496926 1.445774 19 O 7.032386 5.398065 3.330614 2.715393 1.446494 16 17 18 19 16 H 0.000000 17 H 4.362077 0.000000 18 O 3.496926 2.741886 0.000000 19 O 2.715393 3.330614 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212441 0.6815149 0.6055076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2800072521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100666372341 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 -0.000055003 0.000009325 0.000266679 2 6 -0.000055002 -0.000009412 0.000266675 3 6 -0.000055309 0.000021870 -0.000068489 4 6 -0.000048549 -0.000009233 -0.000429117 5 6 -0.000048550 0.000009362 -0.000429111 6 6 -0.000055307 -0.000021854 -0.000068494 7 6 -0.000051599 0.000033658 0.000528689 8 6 -0.000051596 -0.000033825 0.000528679 9 1 -0.000004375 0.000001935 -0.000006087 10 1 0.000005821 0.000003398 -0.000060682 11 1 0.000005821 -0.000003378 -0.000060682 12 1 -0.000004375 -0.000001934 -0.000006086 13 1 -0.000010216 -0.000040362 0.000054350 14 1 -0.000010470 -0.000022358 0.000082379 15 16 0.000156704 -0.000000005 0.000077447 16 1 -0.000010472 0.000022331 0.000082385 17 1 -0.000010220 0.000040345 0.000054364 18 8 0.000898353 0.000000073 -0.000252846 19 8 -0.000595654 0.000000063 -0.000560051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898353 RMS 0.000217902 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 = 0.019817561 at pt 95 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82884 # 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 -0.734118 0.710035 -0.172231 2 6 0 -0.734064 -0.710038 -0.172450 3 6 0 -1.938121 -1.409621 -0.157658 4 6 0 -3.146665 -0.697868 -0.135095 5 6 0 -3.146718 0.697671 -0.134880 6 6 0 -1.938227 1.409523 -0.157223 7 6 0 0.615138 1.344503 -0.152625 8 6 0 0.615240 -1.344410 -0.153041 9 1 0 -1.943840 -2.497994 -0.156867 10 1 0 -4.089989 -1.242504 -0.114895 11 1 0 -4.090083 1.242230 -0.114512 12 1 0 -1.944029 2.497895 -0.156096 13 1 0 0.684952 2.140615 0.616530 14 1 0 0.834573 -1.868636 -1.106034 15 16 0 1.740706 0.000042 0.156795 16 1 0 0.834431 1.869041 -1.105457 17 1 0 0.685114 -2.140753 0.615869 18 8 0 2.113075 -0.000160 1.553842 19 8 0 2.784478 0.000236 -0.844694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420073 0.000000 3 C 2.437781 1.392619 0.000000 4 C 2.793556 2.412921 1.402741 0.000000 5 C 2.412921 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437781 2.819144 2.429384 1.402741 7 C 1.491115 2.458023 3.755577 4.280508 3.817102 8 C 2.458023 1.491115 2.554197 3.817102 4.280508 9 H 3.428573 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398392 2.158771 1.089448 2.157415 11 H 3.398392 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428573 3.907520 3.414626 2.165113 13 H 2.163900 3.280597 4.481524 4.827340 4.162739 14 H 3.159481 2.162071 2.966132 4.261886 4.835261 15 S 2.595592 2.595592 3.952188 4.945571 4.945571 16 H 2.162071 3.159482 4.397157 4.835261 4.261886 17 H 3.280597 2.163900 2.830947 4.162739 4.827340 18 O 3.404440 3.404440 4.618225 5.568139 5.568139 19 O 3.651923 3.651923 4.976209 6.014095 6.014095 6 7 8 9 10 6 C 0.000000 7 C 2.554197 0.000000 8 C 3.755577 2.688913 0.000000 9 H 3.907520 4.616619 2.807073 0.000000 10 H 3.415423 5.369567 4.706487 2.486759 0.000000 11 H 2.158771 4.706487 5.369567 4.312473 2.484733 12 H 1.088388 2.807073 4.616619 4.995888 4.312473 13 H 2.830947 1.109175 3.569663 5.387521 5.897503 14 H 4.397157 3.358780 1.109557 3.002763 5.062184 15 S 3.952188 1.780512 1.780512 4.462560 5.967808 16 H 2.966132 1.109557 3.358780 5.262091 5.908708 17 H 4.481524 3.569663 1.109175 2.763357 4.913500 18 O 4.618225 2.638933 2.638933 5.062041 6.542638 19 O 4.976209 2.644249 2.644249 5.391776 7.023910 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.913500 2.763357 0.000000 14 H 5.908708 5.262091 4.366201 0.000000 15 S 5.967808 4.462560 2.430643 2.430591 0.000000 16 H 5.062184 3.002763 1.749667 3.737677 2.430591 17 H 5.897503 5.387521 4.281369 1.749667 2.430643 18 O 6.542638 5.062041 2.738797 3.492951 1.445821 19 O 7.023910 5.391776 3.335328 2.713506 1.446528 16 17 18 19 16 H 0.000000 17 H 4.366201 0.000000 18 O 3.492952 2.738796 0.000000 19 O 2.713506 3.335328 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219529 0.6808874 0.6048988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2437362635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000152 0.000000 0.000409 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100776642858 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051362 0.000009641 0.000249150 2 6 -0.000051361 -0.000009723 0.000249146 3 6 -0.000048880 0.000021467 -0.000064563 4 6 -0.000039199 -0.000009133 -0.000401555 5 6 -0.000039200 0.000009253 -0.000401560 6 6 -0.000048879 -0.000021451 -0.000064574 7 6 -0.000047339 0.000030873 0.000497206 8 6 -0.000047337 -0.000031031 0.000497197 9 1 -0.000003856 0.000001903 -0.000005728 10 1 0.000006751 0.000003378 -0.000056694 11 1 0.000006751 -0.000003360 -0.000056698 12 1 -0.000003856 -0.000001902 -0.000005731 13 1 -0.000009599 -0.000039595 0.000049613 14 1 -0.000010007 -0.000019749 0.000079254 15 16 0.000143218 -0.000000008 0.000072632 16 1 -0.000010008 0.000019727 0.000079262 17 1 -0.000009601 0.000039578 0.000049622 18 8 0.000835437 0.000000071 -0.000250661 19 8 -0.000571672 0.000000059 -0.000515317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835437 RMS 0.000204235 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 = 0.021291866 at pt 95 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07314 # 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 -0.735052 0.709984 -0.166084 2 6 0 -0.734999 -0.709989 -0.166303 3 6 0 -1.939216 -1.409552 -0.159262 4 6 0 -3.147886 -0.697880 -0.144991 5 6 0 -3.147939 0.697687 -0.144776 6 6 0 -1.939323 1.409455 -0.158827 7 6 0 0.613741 1.345069 -0.140339 8 6 0 0.613843 -1.344979 -0.140754 9 1 0 -1.944893 -2.497930 -0.158567 10 1 0 -4.091328 -1.242516 -0.131445 11 1 0 -4.091422 1.242247 -0.131062 12 1 0 -1.945083 2.497831 -0.157797 13 1 0 0.682369 2.134387 0.636006 14 1 0 0.832846 -1.878063 -1.088967 15 16 0 1.741612 0.000042 0.157367 16 1 0 0.832704 1.878463 -1.088387 17 1 0 0.682531 -2.134532 0.635347 18 8 0 2.128812 -0.000159 1.550425 19 8 0 2.774752 0.000237 -0.855130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419973 0.000000 3 C 2.437723 1.392688 0.000000 4 C 2.793617 2.413012 1.402699 0.000000 5 C 2.413012 2.793617 2.429337 1.395567 0.000000 6 C 1.392688 2.437723 2.819007 2.429337 1.402699 7 C 1.491053 2.458258 3.755781 4.280596 3.816983 8 C 2.458258 1.491053 2.553943 3.816983 4.280596 9 H 3.428481 2.158851 1.088392 2.165076 3.414597 10 H 3.883046 3.398492 2.158763 1.089447 2.157440 11 H 3.398492 3.883046 3.415381 2.157440 1.089447 12 H 2.158851 3.428481 3.907389 3.414597 2.165076 13 H 2.163644 3.277667 4.479360 4.827272 4.164732 14 H 3.163544 2.161908 2.961112 4.257952 4.834525 15 S 2.596633 2.596633 3.954201 4.948304 4.948304 16 H 2.161908 3.163544 4.399757 4.834526 4.257952 17 H 3.277668 2.163644 2.833823 4.164732 4.827272 18 O 3.413565 3.413565 4.632307 5.586125 5.586126 19 O 3.646539 3.646539 4.969229 6.005773 6.005773 6 7 8 9 10 6 C 0.000000 7 C 2.553943 0.000000 8 C 3.755781 2.690048 0.000000 9 H 3.907389 4.616880 2.806554 0.000000 10 H 3.415381 5.369669 4.706296 2.486761 0.000000 11 H 2.158763 4.706296 5.369669 4.312454 2.484763 12 H 1.088392 2.806554 4.616880 4.995761 4.312454 13 H 2.833823 1.109254 3.565675 5.384442 5.897511 14 H 4.399756 3.366969 1.109617 2.994281 5.056507 15 S 3.954201 1.780399 1.780399 4.464302 5.970808 16 H 2.961112 1.109617 3.366969 5.266158 5.907820 17 H 4.479361 3.565675 1.109254 2.768703 4.916644 18 O 4.632308 2.638894 2.638894 5.074898 6.562186 19 O 4.969228 2.643760 2.643760 5.385266 7.015070 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 4.916644 2.768703 0.000000 14 H 5.907820 5.266158 4.370118 0.000000 15 S 5.970808 4.464303 2.430334 2.430325 0.000000 16 H 5.056507 2.994280 1.749751 3.756526 2.430325 17 H 5.897512 5.384442 4.268919 1.749751 2.430334 18 O 6.562186 5.074898 2.735808 3.488903 1.445868 19 O 7.015070 5.385266 3.340082 2.711768 1.446557 16 17 18 19 16 H 0.000000 17 H 4.370118 0.000000 18 O 3.488903 2.735808 0.000000 19 O 2.711768 3.340082 2.490770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226135 0.6802969 0.6043258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2095736914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879840111 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-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 -0.000047875 0.000009963 0.000232037 2 6 -0.000047874 -0.000010036 0.000232038 3 6 -0.000042872 0.000021092 -0.000060629 4 6 -0.000030637 -0.000009022 -0.000374552 5 6 -0.000030638 0.000009134 -0.000374531 6 6 -0.000042869 -0.000021077 -0.000060627 7 6 -0.000043190 0.000028222 0.000465995 8 6 -0.000043187 -0.000028368 0.000465988 9 1 -0.000003374 0.000001873 -0.000005374 10 1 0.000007597 0.000003358 -0.000052796 11 1 0.000007598 -0.000003341 -0.000052791 12 1 -0.000003373 -0.000001872 -0.000005368 13 1 -0.000008987 -0.000038765 0.000044917 14 1 -0.000009563 -0.000017181 0.000076104 15 16 0.000130679 -0.000000004 0.000067896 16 1 -0.000009566 0.000017150 0.000076106 17 1 -0.000008992 0.000038754 0.000044936 18 8 0.000773967 0.000000072 -0.000247489 19 8 -0.000546843 0.000000048 -0.000471860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773967 RMS 0.000190826 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 = 0.022939816 at pt 95 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31744 # 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 -0.735966 0.709936 -0.159953 2 6 0 -0.735913 -0.709942 -0.160172 3 6 0 -1.940237 -1.409488 -0.160874 4 6 0 -3.148975 -0.697892 -0.154874 5 6 0 -3.149028 0.697701 -0.154658 6 6 0 -1.940343 1.409391 -0.160438 7 6 0 0.612354 1.345604 -0.128016 8 6 0 0.612456 -1.345518 -0.128431 9 1 0 -1.945873 -2.497870 -0.160274 10 1 0 -4.092488 -1.242527 -0.147962 11 1 0 -4.092582 1.242263 -0.147578 12 1 0 -1.946062 2.497772 -0.159503 13 1 0 0.679793 2.128019 0.655496 14 1 0 0.831151 -1.887457 -1.071748 15 16 0 1.742459 0.000042 0.157936 16 1 0 0.831008 1.887850 -1.071166 17 1 0 0.679954 -2.128170 0.654840 18 8 0 2.144457 -0.000158 1.546846 19 8 0 2.764838 0.000238 -0.865461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437668 1.392753 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429292 1.395593 0.000000 6 C 1.392753 2.437668 2.818879 2.429292 1.402660 7 C 1.490994 2.458481 3.755973 4.280677 3.816869 8 C 2.458481 1.490994 2.553700 3.816869 4.280677 9 H 3.428395 2.158863 1.088397 2.165042 3.414570 10 H 3.883103 3.398587 2.158756 1.089446 2.157463 11 H 3.398587 3.883103 3.415340 2.157463 1.089446 12 H 2.158863 3.428395 3.907264 3.414570 2.165042 13 H 2.163398 3.274685 4.477161 4.827208 4.166777 14 H 3.167598 2.161758 2.956135 4.254072 4.833831 15 S 2.597613 2.597613 3.956091 4.950867 4.950867 16 H 2.161758 3.167598 4.402370 4.833830 4.254072 17 H 3.274685 2.163398 2.836775 4.166777 4.827208 18 O 3.422606 3.422606 4.646207 5.603847 5.603847 19 O 3.641023 3.641023 4.962006 5.997125 5.997125 6 7 8 9 10 6 C 0.000000 7 C 2.553700 0.000000 8 C 3.755973 2.691122 0.000000 9 H 3.907264 4.617126 2.806061 0.000000 10 H 3.415340 5.369764 4.706112 2.486763 0.000000 11 H 2.158756 4.706112 5.369764 4.312437 2.484791 12 H 1.088397 2.806061 4.617126 4.995642 4.312437 13 H 2.836775 1.109330 3.561536 5.381306 5.897524 14 H 4.402371 3.375083 1.109672 2.985841 5.050894 15 S 3.956091 1.780293 1.780293 4.465939 5.973621 16 H 2.956135 1.109672 3.375082 5.270230 5.906977 17 H 4.477161 3.561536 1.109330 2.774177 4.919863 18 O 4.646207 2.638858 2.638858 5.087595 6.581438 19 O 4.962006 2.643297 2.643297 5.378534 7.005868 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 4.919863 2.774176 0.000000 14 H 5.906977 5.270231 4.373823 0.000000 15 S 5.973621 4.465939 2.430044 2.430073 0.000000 16 H 5.050894 2.985842 1.749831 3.775307 2.430073 17 H 5.897524 5.381306 4.256190 1.749831 2.430044 18 O 6.581438 5.087595 2.732925 3.484782 1.445916 19 O 7.005868 5.378534 3.344873 2.710183 1.446582 16 17 18 19 16 H 0.000000 17 H 4.373823 0.000000 18 O 3.484782 2.732925 0.000000 19 O 2.710183 3.344874 2.490803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232272 0.6797432 0.6037884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1775193210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100976082728 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 -0.000044492 0.000010198 0.000215339 2 6 -0.000044492 -0.000010271 0.000215324 3 6 -0.000037373 0.000020738 -0.000056684 4 6 -0.000022787 -0.000008983 -0.000348023 5 6 -0.000022787 0.000009089 -0.000348041 6 6 -0.000037374 -0.000020724 -0.000056694 7 6 -0.000039149 0.000025721 0.000435050 8 6 -0.000039148 -0.000025861 0.000435043 9 1 -0.000002927 0.000001845 -0.000005011 10 1 0.000008360 0.000003342 -0.000048968 11 1 0.000008359 -0.000003325 -0.000048977 12 1 -0.000002927 -0.000001844 -0.000005019 13 1 -0.000008383 -0.000037882 0.000040286 14 1 -0.000009142 -0.000014636 0.000072918 15 16 0.000119013 -0.000000006 0.000063274 16 1 -0.000009141 0.000014622 0.000072923 17 1 -0.000008384 0.000037866 0.000040289 18 8 0.000713913 0.000000061 -0.000243342 19 8 -0.000521136 0.000000049 -0.000429688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713913 RMS 0.000177663 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 = 0.024791899 at pt 95 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56174 # 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 -0.736859 0.709891 -0.153838 2 6 0 -0.736806 -0.709899 -0.154057 3 6 0 -1.941181 -1.409427 -0.162491 4 6 0 -3.149932 -0.697903 -0.164741 5 6 0 -3.149984 0.697715 -0.164526 6 6 0 -1.941288 1.409330 -0.162057 7 6 0 0.610979 1.346108 -0.115658 8 6 0 0.611080 -1.346026 -0.116073 9 1 0 -1.946778 -2.497813 -0.161985 10 1 0 -4.093468 -1.242538 -0.164444 11 1 0 -4.093563 1.242279 -0.164061 12 1 0 -1.946967 2.497716 -0.161215 13 1 0 0.677225 2.121512 0.674996 14 1 0 0.829485 -1.896810 -1.054382 15 16 0 1.743247 0.000042 0.158501 16 1 0 0.829341 1.897199 -1.053795 17 1 0 0.677386 -2.121670 0.674340 18 8 0 2.160008 -0.000157 1.543103 19 8 0 2.754740 0.000240 -0.875687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429250 1.395618 0.000000 6 C 1.392814 2.437617 2.818758 2.429250 1.402622 7 C 1.490938 2.458691 3.756153 4.280751 3.816758 8 C 2.458691 1.490938 2.553471 3.816758 4.280751 9 H 3.428314 2.158873 1.088401 2.165009 3.414544 10 H 3.883158 3.398676 2.158749 1.089445 2.157486 11 H 3.398676 3.883158 3.415303 2.157486 1.089445 12 H 2.158873 3.428314 3.907148 3.414544 2.165009 13 H 2.163163 3.271651 4.474927 4.827151 4.168876 14 H 3.171641 2.161622 2.951204 4.250247 4.833175 15 S 2.598532 2.598532 3.957860 4.953262 4.953263 16 H 2.161622 3.171641 4.404997 4.833175 4.250247 17 H 3.271651 2.163164 2.839801 4.168876 4.827151 18 O 3.431561 3.431561 4.659919 5.621302 5.621302 19 O 3.635373 3.635373 4.954542 5.988154 5.988154 6 7 8 9 10 6 C 0.000000 7 C 2.553471 0.000000 8 C 3.756153 2.692134 0.000000 9 H 3.907148 4.617358 2.805595 0.000000 10 H 3.415303 5.369850 4.705936 2.486765 0.000000 11 H 2.158749 4.705936 5.369850 4.312421 2.484817 12 H 1.088401 2.805595 4.617358 4.995529 4.312421 13 H 2.839801 1.109402 3.557244 5.378113 5.897543 14 H 4.404996 3.383115 1.109724 2.977451 5.045348 15 S 3.957860 1.780194 1.780194 4.467469 5.976249 16 H 2.951203 1.109724 3.383115 5.274306 5.906179 17 H 4.474927 3.557244 1.109402 2.779777 4.923158 18 O 4.659919 2.638826 2.638826 5.100128 6.600393 19 O 4.954541 2.642862 2.642862 5.371583 6.996307 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 4.923158 2.779778 0.000000 14 H 5.906179 5.274305 4.377310 0.000000 15 S 5.976249 4.467469 2.429775 2.429834 0.000000 16 H 5.045348 2.977450 1.749907 3.794009 2.429834 17 H 5.897543 5.378113 4.243182 1.749907 2.429775 18 O 6.600393 5.100128 2.730152 3.480591 1.445964 19 O 6.996307 5.371583 3.349699 2.708752 1.446604 16 17 18 19 16 H 0.000000 17 H 4.377311 0.000000 18 O 3.480591 2.730152 0.000000 19 O 2.708752 3.349699 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237950 0.6792261 0.6032865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1475695616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101065482930 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041273 0.000010454 0.000198989 2 6 -0.000041270 -0.000010515 0.000199011 3 6 -0.000032267 0.000020408 -0.000052745 4 6 -0.000015687 -0.000008920 -0.000322018 5 6 -0.000015687 0.000009017 -0.000321995 6 6 -0.000032263 -0.000020393 -0.000052747 7 6 -0.000035203 0.000023358 0.000404362 8 6 -0.000035199 -0.000023483 0.000404351 9 1 -0.000002515 0.000001819 -0.000004666 10 1 0.000009042 0.000003323 -0.000045232 11 1 0.000009044 -0.000003310 -0.000045224 12 1 -0.000002515 -0.000001818 -0.000004658 13 1 -0.000007784 -0.000036934 0.000035690 14 1 -0.000008738 -0.000012146 0.000069703 15 16 0.000108275 -0.000000006 0.000058750 16 1 -0.000008741 0.000012114 0.000069706 17 1 -0.000007789 0.000036925 0.000035712 18 8 0.000655218 0.000000067 -0.000238298 19 8 -0.000494648 0.000000039 -0.000388693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655218 RMS 0.000164735 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 = 0.026902072 at pt 95 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80604 # 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 -0.737731 0.709848 -0.147737 2 6 0 -0.737677 -0.709858 -0.147956 3 6 0 -1.942050 -1.409371 -0.164115 4 6 0 -3.150755 -0.697913 -0.174594 5 6 0 -3.150808 0.697728 -0.174379 6 6 0 -1.942157 1.409274 -0.163680 7 6 0 0.609614 1.346580 -0.103268 8 6 0 0.609716 -1.346502 -0.103683 9 1 0 -1.947609 -2.497761 -0.163701 10 1 0 -4.094271 -1.242547 -0.180894 11 1 0 -4.094365 1.242293 -0.180510 12 1 0 -1.947798 2.497664 -0.162930 13 1 0 0.674668 2.114868 0.694497 14 1 0 0.827848 -1.906121 -1.036869 15 16 0 1.743977 0.000041 0.159064 16 1 0 0.827704 1.906503 -1.036281 17 1 0 0.674828 -2.115031 0.693844 18 8 0 2.175462 -0.000155 1.539197 19 8 0 2.744457 0.000240 -0.885805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419706 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793779 2.413255 1.402587 0.000000 5 C 2.413255 2.793779 2.429211 1.395641 0.000000 6 C 1.392872 2.437569 2.818645 2.429211 1.402587 7 C 1.490887 2.458888 3.756322 4.280820 3.816653 8 C 2.458888 1.490887 2.553255 3.816653 4.280820 9 H 3.428237 2.158883 1.088404 2.164978 3.414521 10 H 3.883208 3.398759 2.158742 1.089444 2.157507 11 H 3.398759 3.883208 3.415267 2.157507 1.089444 12 H 2.158883 3.428237 3.907039 3.414521 2.164978 13 H 2.162940 3.268566 4.472659 4.827102 4.171030 14 H 3.175671 2.161500 2.946319 4.246478 4.832559 15 S 2.599389 2.599389 3.959505 4.955489 4.955489 16 H 2.161500 3.175671 4.407633 4.832559 4.246477 17 H 3.268565 2.162940 2.842904 4.171030 4.827102 18 O 3.440428 3.440428 4.673442 5.638487 5.638487 19 O 3.629590 3.629590 4.946837 5.978861 5.978861 6 7 8 9 10 6 C 0.000000 7 C 2.553255 0.000000 8 C 3.756322 2.693082 0.000000 9 H 3.907039 4.617574 2.805157 0.000000 10 H 3.415267 5.369929 4.705769 2.486768 0.000000 11 H 2.158742 4.705769 5.369929 4.312406 2.484841 12 H 1.088404 2.805157 4.617574 4.995424 4.312406 13 H 2.842903 1.109471 3.552800 5.374865 5.897569 14 H 4.407633 3.391062 1.109771 2.969111 5.039869 15 S 3.959505 1.780102 1.780102 4.468892 5.978690 16 H 2.946319 1.109771 3.391062 5.278380 5.905425 17 H 4.472659 3.552800 1.109471 2.785505 4.926530 18 O 4.673442 2.638800 2.638800 5.112495 6.619048 19 O 4.946837 2.642452 2.642452 5.364413 6.986389 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 4.926530 2.785505 0.000000 14 H 5.905425 5.278380 4.380575 0.000000 15 S 5.978690 4.468892 2.429527 2.429609 0.000000 16 H 5.039869 2.969112 1.749979 3.812624 2.429609 17 H 5.897569 5.374865 4.229898 1.749979 2.429527 18 O 6.619048 5.112495 2.727494 3.476332 1.446011 19 O 6.986389 5.364413 3.354554 2.707476 1.446621 16 17 18 19 16 H 0.000000 17 H 4.380575 0.000000 18 O 3.476332 2.727494 0.000000 19 O 2.707476 3.354554 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243181 0.6787457 0.6028202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1197242861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101148146395 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 -0.000038188 0.000010676 0.000183026 2 6 -0.000038189 -0.000010740 0.000183010 3 6 -0.000027573 0.000020098 -0.000048814 4 6 -0.000009298 -0.000008865 -0.000296426 5 6 -0.000009298 0.000008956 -0.000296446 6 6 -0.000027574 -0.000020086 -0.000048819 7 6 -0.000031369 0.000021149 0.000373923 8 6 -0.000031368 -0.000021269 0.000373916 9 1 -0.000002137 0.000001794 -0.000004302 10 1 0.000009649 0.000003309 -0.000041550 11 1 0.000009648 -0.000003295 -0.000041559 12 1 -0.000002137 -0.000001793 -0.000004309 13 1 -0.000007189 -0.000035931 0.000031166 14 1 -0.000008356 -0.000009673 0.000066452 15 16 0.000098430 -0.000000001 0.000054272 16 1 -0.000008356 0.000009661 0.000066454 17 1 -0.000007191 0.000035920 0.000031169 18 8 0.000597860 0.000000053 -0.000232287 19 8 -0.000467365 0.000000037 -0.000348874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597860 RMS 0.000152032 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 = 0.029317505 at pt 143 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05034 # 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 -0.738581 0.709808 -0.141649 2 6 0 -0.738527 -0.709820 -0.141868 3 6 0 -1.942843 -1.409318 -0.165743 4 6 0 -3.151447 -0.697923 -0.184433 5 6 0 -3.151500 0.697741 -0.184218 6 6 0 -1.942950 1.409222 -0.165309 7 6 0 0.608260 1.347019 -0.090847 8 6 0 0.608362 -1.346945 -0.091263 9 1 0 -1.948365 -2.497712 -0.165419 10 1 0 -4.094895 -1.242556 -0.197312 11 1 0 -4.094989 1.242307 -0.196929 12 1 0 -1.948554 2.497615 -0.164649 13 1 0 0.672122 2.108086 0.713994 14 1 0 0.826239 -1.915381 -1.019216 15 16 0 1.744648 0.000041 0.159622 16 1 0 0.826094 1.915759 -1.018624 17 1 0 0.672281 -2.108255 0.713343 18 8 0 2.190816 -0.000154 1.535129 19 8 0 2.733993 0.000242 -0.895814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413325 1.402554 0.000000 5 C 2.413325 2.793825 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818540 2.429175 1.402554 7 C 1.490839 2.459071 3.756479 4.280881 3.816553 8 C 2.459071 1.490839 2.553054 3.816553 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906937 3.414499 2.164950 13 H 2.162727 3.265429 4.470359 4.827063 4.173241 14 H 3.179687 2.161391 2.941485 4.242766 4.831981 15 S 2.600184 2.600184 3.961028 4.957547 4.957547 16 H 2.161391 3.179687 4.410278 4.831981 4.242766 17 H 3.265429 2.162727 2.846082 4.173241 4.827063 18 O 3.449203 3.449202 4.686773 5.655400 5.655400 19 O 3.623675 3.623675 4.938892 5.969247 5.969247 6 7 8 9 10 6 C 0.000000 7 C 2.553054 0.000000 8 C 3.756479 2.693965 0.000000 9 H 3.906937 4.617775 2.804749 0.000000 10 H 3.415234 5.370001 4.705611 2.486770 0.000000 11 H 2.158735 4.705611 5.370001 4.312392 2.484863 12 H 1.088408 2.804749 4.617775 4.995327 4.312392 13 H 2.846082 1.109536 3.548203 5.371563 5.897604 14 H 4.410278 3.398918 1.109814 2.960829 5.034460 15 S 3.961028 1.780017 1.780017 4.470209 5.980946 16 H 2.941485 1.109814 3.398918 5.282453 5.904714 17 H 4.470359 3.548203 1.109536 2.791359 4.929980 18 O 4.686774 2.638780 2.638780 5.124693 6.637400 19 O 4.938892 2.642068 2.642068 5.357026 6.976115 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.929980 2.791360 0.000000 14 H 5.904714 5.282452 4.383612 0.000000 15 S 5.980946 4.470209 2.429298 2.429399 0.000000 16 H 5.034460 2.960829 1.750047 3.831140 2.429399 17 H 5.897604 5.371563 4.216341 1.750047 2.429298 18 O 6.637401 5.124693 2.724953 3.472009 1.446058 19 O 6.976114 5.357026 3.359435 2.706357 1.446634 16 17 18 19 16 H 0.000000 17 H 4.383613 0.000000 18 O 3.472009 2.724953 0.000000 19 O 2.706357 3.359435 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247976 0.6783018 0.6023893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0939816436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101224172074 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035277 0.000010941 0.000167349 2 6 -0.000035277 -0.000010993 0.000167357 3 6 -0.000023233 0.000019815 -0.000044878 4 6 -0.000003627 -0.000008764 -0.000271308 5 6 -0.000003629 0.000008848 -0.000271282 6 6 -0.000023230 -0.000019802 -0.000044884 7 6 -0.000027625 0.000019087 0.000343717 8 6 -0.000027623 -0.000019192 0.000343712 9 1 -0.000001792 0.000001772 -0.000003956 10 1 0.000010178 0.000003293 -0.000037955 11 1 0.000010180 -0.000003281 -0.000037949 12 1 -0.000001792 -0.000001771 -0.000003949 13 1 -0.000006602 -0.000034865 0.000026679 14 1 -0.000007988 -0.000007261 0.000063166 15 16 0.000089422 -0.000000010 0.000049866 16 1 -0.000007990 0.000007233 0.000063169 17 1 -0.000006605 0.000034858 0.000026697 18 8 0.000541795 0.000000063 -0.000225355 19 8 -0.000439287 0.000000031 -0.000310197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541795 RMS 0.000139540 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 = 0.032114932 at pt 143 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29464 # 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 -0.739409 0.709771 -0.135574 2 6 0 -0.739355 -0.709786 -0.135793 3 6 0 -1.943559 -1.409269 -0.167375 4 6 0 -3.152007 -0.697931 -0.194258 5 6 0 -3.152060 0.697753 -0.194043 6 6 0 -1.943666 1.409174 -0.166940 7 6 0 0.606918 1.347425 -0.078399 8 6 0 0.607020 -1.347355 -0.078815 9 1 0 -1.949047 -2.497666 -0.167141 10 1 0 -4.095343 -1.242564 -0.213701 11 1 0 -4.095437 1.242320 -0.213317 12 1 0 -1.949236 2.497570 -0.166370 13 1 0 0.669589 2.101169 0.733480 14 1 0 0.824658 -1.924588 -1.001425 15 16 0 1.745260 0.000041 0.160177 16 1 0 0.824512 1.924959 -1.000831 17 1 0 0.669748 -2.101344 0.732832 18 8 0 2.206068 -0.000153 1.530898 19 8 0 2.723349 0.000243 -0.905711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419557 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793869 2.413389 1.402523 0.000000 5 C 2.413389 2.793869 2.429141 1.395684 0.000000 6 C 1.392976 2.437483 2.818443 2.429141 1.402523 7 C 1.490794 2.459240 3.756623 4.280938 3.816460 8 C 2.459240 1.490794 2.552867 3.816460 4.280938 9 H 3.428101 2.158901 1.088411 2.164924 3.414479 10 H 3.883299 3.398908 2.158729 1.089442 2.157544 11 H 3.398908 3.883299 3.415203 2.157544 1.089442 12 H 2.158901 3.428101 3.906844 3.414479 2.164924 13 H 2.162525 3.262242 4.468027 4.827034 4.175509 14 H 3.183686 2.161296 2.936701 4.239112 4.831441 15 S 2.600916 2.600916 3.962427 4.959437 4.959437 16 H 2.161296 3.183685 4.412930 4.831441 4.239112 17 H 3.262242 2.162525 2.849336 4.175509 4.827034 18 O 3.457883 3.457883 4.699910 5.672040 5.672040 19 O 3.617629 3.617629 4.930710 5.959314 5.959314 6 7 8 9 10 6 C 0.000000 7 C 2.552867 0.000000 8 C 3.756623 2.694780 0.000000 9 H 3.906844 4.617961 2.804371 0.000000 10 H 3.415203 5.370066 4.705464 2.486772 0.000000 11 H 2.158729 4.705464 5.370066 4.312379 2.484883 12 H 1.088411 2.804371 4.617961 4.995237 4.312379 13 H 2.849336 1.109597 3.543453 5.368208 5.897650 14 H 4.412930 3.406679 1.109853 2.952606 5.029122 15 S 3.962427 1.779939 1.779939 4.471418 5.983017 16 H 2.936702 1.109853 3.406679 5.286519 5.904045 17 H 4.468026 3.543453 1.109597 2.797340 4.933510 18 O 4.699909 2.638766 2.638766 5.136720 6.655448 19 O 4.930710 2.641709 2.641709 5.349423 6.965487 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 4.933510 2.797339 0.000000 14 H 5.904045 5.286520 4.386418 0.000000 15 S 5.983017 4.471418 2.429091 2.429203 0.000000 16 H 5.029122 2.952607 1.750110 3.849548 2.429203 17 H 5.897650 5.368208 4.202514 1.750110 2.429090 18 O 6.655448 5.136720 2.722535 3.467622 1.446105 19 O 6.965487 5.349423 3.364338 2.705396 1.446644 16 17 18 19 16 H 0.000000 17 H 4.386418 0.000000 18 O 3.467622 2.722535 0.000000 19 O 2.705396 3.364338 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252343 0.6778944 0.6019937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0703386531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293651991 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 -0.000032501 0.000011173 0.000152004 2 6 -0.000032500 -0.000011225 0.000151995 3 6 -0.000019294 0.000019551 -0.000040971 4 6 0.000001372 -0.000008679 -0.000246553 5 6 0.000001372 0.000008754 -0.000246570 6 6 -0.000019295 -0.000019540 -0.000040975 7 6 -0.000023970 0.000017161 0.000313729 8 6 -0.000023970 -0.000017263 0.000313723 9 1 -0.000001480 0.000001751 -0.000003594 10 1 0.000010639 0.000003280 -0.000034400 11 1 0.000010637 -0.000003268 -0.000034407 12 1 -0.000001480 -0.000001750 -0.000003600 13 1 -0.000006021 -0.000033743 0.000022260 14 1 -0.000007638 -0.000004873 0.000059848 15 16 0.000081286 0.000000004 0.000045601 16 1 -0.000007637 0.000004863 0.000059848 17 1 -0.000006023 0.000033735 0.000022264 18 8 0.000486950 0.000000043 -0.000217588 19 8 -0.000410445 0.000000025 -0.000272615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486950 RMS 0.000127253 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 = 0.035399951 at pt 143 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.53894 # 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 -0.740215 0.709738 -0.129509 2 6 0 -0.740161 -0.709754 -0.129728 3 6 0 -1.944199 -1.409225 -0.169010 4 6 0 -3.152435 -0.697939 -0.204069 5 6 0 -3.152488 0.697764 -0.203854 6 6 0 -1.944305 1.409130 -0.168575 7 6 0 0.605588 1.347797 -0.065925 8 6 0 0.605690 -1.347731 -0.066341 9 1 0 -1.949654 -2.497625 -0.168863 10 1 0 -4.095613 -1.242571 -0.230060 11 1 0 -4.095707 1.242331 -0.229677 12 1 0 -1.949843 2.497529 -0.168093 13 1 0 0.667071 2.094118 0.752950 14 1 0 0.823102 -1.933736 -0.983500 15 16 0 1.745813 0.000041 0.160728 16 1 0 0.822956 1.934102 -0.982902 17 1 0 0.667230 -2.094300 0.752303 18 8 0 2.221216 -0.000152 1.526504 19 8 0 2.712526 0.000244 -0.915496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419491 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413449 1.402495 0.000000 5 C 2.413449 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818355 2.429111 1.402495 7 C 1.490754 2.459395 3.756755 4.280988 3.816373 8 C 2.459395 1.490754 2.552695 3.816373 4.280988 9 H 3.428041 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428041 3.906759 3.414461 2.164900 13 H 2.162336 3.259006 4.465664 4.827018 4.177836 14 H 3.187665 2.161214 2.931972 4.235517 4.830937 15 S 2.601584 2.601584 3.963703 4.961158 4.961158 16 H 2.161215 3.187665 4.415586 4.830937 4.235517 17 H 3.259006 2.162336 2.852666 4.177836 4.827018 18 O 3.466467 3.466467 4.712848 5.688402 5.688402 19 O 3.611451 3.611451 4.922289 5.949064 5.949064 6 7 8 9 10 6 C 0.000000 7 C 2.552695 0.000000 8 C 3.756755 2.695528 0.000000 9 H 3.906759 4.618130 2.804024 0.000000 10 H 3.415175 5.370124 4.705328 2.486774 0.000000 11 H 2.158723 4.705328 5.370124 4.312368 2.484902 12 H 1.088414 2.804024 4.618130 4.995154 4.312368 13 H 2.852666 1.109654 3.538549 5.364801 5.897708 14 H 4.415585 3.414339 1.109887 2.944449 5.023857 15 S 3.963703 1.779869 1.779869 4.472521 5.984903 16 H 2.931972 1.109887 3.414339 5.290579 5.903417 17 H 4.465664 3.538550 1.109654 2.803444 4.937120 18 O 4.712848 2.638760 2.638760 5.148573 6.673189 19 O 4.922289 2.641375 2.641375 5.341604 6.954507 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 4.937120 2.803444 0.000000 14 H 5.903417 5.290579 4.388987 0.000000 15 S 5.984903 4.472521 2.428903 2.429022 0.000000 16 H 5.023857 2.944449 1.750168 3.867837 2.429022 17 H 5.897708 5.364802 4.188419 1.750168 2.428903 18 O 6.673189 5.148573 2.720243 3.463176 1.446151 19 O 6.954507 5.341604 3.369259 2.704594 1.446649 16 17 18 19 16 H 0.000000 17 H 4.388987 0.000000 18 O 3.463176 2.720243 0.000000 19 O 2.704594 3.369259 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256293 0.6775233 0.6016335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0487979359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356671219 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029858 0.000011384 0.000136914 2 6 -0.000029857 -0.000011427 0.000136912 3 6 -0.000015757 0.000019310 -0.000037058 4 6 0.000005718 -0.000008604 -0.000222207 5 6 0.000005717 0.000008673 -0.000222186 6 6 -0.000015754 -0.000019299 -0.000037065 7 6 -0.000020420 0.000015413 0.000283939 8 6 -0.000020418 -0.000015500 0.000283936 9 1 -0.000001200 0.000001732 -0.000003255 10 1 0.000011025 0.000003266 -0.000030920 11 1 0.000011027 -0.000003256 -0.000030916 12 1 -0.000001199 -0.000001731 -0.000003250 13 1 -0.000005448 -0.000032560 0.000017884 14 1 -0.000007298 -0.000002547 0.000056490 15 16 0.000073886 -0.000000015 0.000041415 16 1 -0.000007300 0.000002521 0.000056491 17 1 -0.000005451 0.000032556 0.000017900 18 8 0.000433338 0.000000059 -0.000208840 19 8 -0.000380751 0.000000025 -0.000236184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433338 RMS 0.000115157 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 = 0.039293374 at pt 143 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.78324 # 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 -0.740998 0.709707 -0.123455 2 6 0 -0.740944 -0.709725 -0.123674 3 6 0 -1.944761 -1.409185 -0.170647 4 6 0 -3.152732 -0.697947 -0.213866 5 6 0 -3.152785 0.697774 -0.213650 6 6 0 -1.944868 1.409090 -0.170212 7 6 0 0.604269 1.348134 -0.053428 8 6 0 0.604371 -1.348072 -0.053844 9 1 0 -1.950186 -2.497587 -0.170588 10 1 0 -4.095707 -1.242576 -0.246392 11 1 0 -4.095801 1.242342 -0.246008 12 1 0 -1.950375 2.497492 -0.169816 13 1 0 0.664570 2.086936 0.772395 14 1 0 0.821572 -1.942819 -0.965444 15 16 0 1.746308 0.000041 0.161275 16 1 0 0.821425 1.943179 -0.964845 17 1 0 0.664727 -2.087124 0.771752 18 8 0 2.236257 -0.000150 1.521949 19 8 0 2.701527 0.000245 -0.925166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393064 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395721 0.000000 6 C 1.393064 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459536 3.756875 4.281033 3.816293 8 C 2.459536 1.490717 2.552539 3.816293 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414444 10 H 3.883374 3.399033 2.158718 1.089441 2.157576 11 H 3.399033 3.883374 3.415149 2.157576 1.089441 12 H 2.158916 3.427987 3.906681 3.414444 2.164878 13 H 2.162158 3.255721 4.463272 4.827015 4.180222 14 H 3.191624 2.161147 2.927297 4.231981 4.830470 15 S 2.602189 2.602189 3.964856 4.962712 4.962712 16 H 2.161147 3.191624 4.418244 4.830469 4.231981 17 H 3.255721 2.162158 2.856072 4.180222 4.827015 18 O 3.474952 3.474952 4.725587 5.704487 5.704487 19 O 3.605143 3.605143 4.913633 5.938499 5.938499 6 7 8 9 10 6 C 0.000000 7 C 2.552539 0.000000 8 C 3.756875 2.696207 0.000000 9 H 3.906681 4.618284 2.803708 0.000000 10 H 3.415149 5.370176 4.705203 2.486776 0.000000 11 H 2.158718 4.705203 5.370176 4.312357 2.484919 12 H 1.088416 2.803708 4.618284 4.995080 4.312357 13 H 2.856072 1.109707 3.533494 5.361345 5.897780 14 H 4.418244 3.421896 1.109917 2.936360 5.018666 15 S 3.964856 1.779805 1.779805 4.473517 5.986604 16 H 2.927297 1.109917 3.421896 5.294627 5.902829 17 H 4.463272 3.533494 1.109707 2.809672 4.940811 18 O 4.725587 2.638762 2.638762 5.160250 6.690621 19 O 4.913633 2.641065 2.641065 5.333572 6.943178 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 4.940811 2.809672 0.000000 14 H 5.902830 5.294628 4.391317 0.000000 15 S 5.986604 4.473517 2.428735 2.428856 0.000000 16 H 5.018666 2.936360 1.750221 3.885999 2.428856 17 H 5.897780 5.361345 4.174060 1.750221 2.428735 18 O 6.690621 5.160249 2.718080 3.458673 1.446196 19 O 6.943179 5.333572 3.374195 2.703951 1.446651 16 17 18 19 16 H 0.000000 17 H 4.391317 0.000000 18 O 3.458673 2.718080 0.000000 19 O 2.703951 3.374195 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259834 0.6771886 0.6013085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0293559773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101413307598 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 -0.000027350 0.000011587 0.000122065 2 6 -0.000027350 -0.000011628 0.000122063 3 6 -0.000012591 0.000019094 -0.000033161 4 6 0.000009418 -0.000008533 -0.000198171 5 6 0.000009417 0.000008594 -0.000198186 6 6 -0.000012592 -0.000019086 -0.000033165 7 6 -0.000016957 0.000013812 0.000254338 8 6 -0.000016956 -0.000013894 0.000254336 9 1 -0.000000951 0.000001715 -0.000002899 10 1 0.000011345 0.000003256 -0.000027484 11 1 0.000011344 -0.000003246 -0.000027489 12 1 -0.000000952 -0.000001714 -0.000002904 13 1 -0.000004882 -0.000031321 0.000013575 14 1 -0.000006975 -0.000000249 0.000053097 15 16 0.000067253 0.000000008 0.000037301 16 1 -0.000006974 0.000000241 0.000053097 17 1 -0.000004884 0.000031316 0.000013578 18 8 0.000380896 0.000000035 -0.000199178 19 8 -0.000350260 0.000000014 -0.000200811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380896 RMS 0.000103247 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 = 0.044011062 at pt 143 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.02754 # 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 -0.741759 0.709679 -0.117409 2 6 0 -0.741705 -0.709699 -0.117628 3 6 0 -1.945247 -1.409149 -0.172284 4 6 0 -3.152897 -0.697953 -0.223649 5 6 0 -3.152950 0.697783 -0.223434 6 6 0 -1.945354 1.409054 -0.171850 7 6 0 0.602963 1.348436 -0.040909 8 6 0 0.603065 -1.348378 -0.041325 9 1 0 -1.950644 -2.497554 -0.172311 10 1 0 -4.095624 -1.242581 -0.262695 11 1 0 -4.095718 1.242352 -0.262312 12 1 0 -1.950833 2.497459 -0.171540 13 1 0 0.662086 2.079624 0.791813 14 1 0 0.820066 -1.951834 -0.947263 15 16 0 1.746744 0.000041 0.161818 16 1 0 0.819918 1.952189 -0.946660 17 1 0 0.662244 -2.079818 0.791171 18 8 0 2.251187 -0.000149 1.517232 19 8 0 2.690352 0.000246 -0.934720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419378 0.000000 3 C 2.437381 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437381 2.818203 2.429058 1.402446 7 C 1.490684 2.459663 3.756982 4.281073 3.816221 8 C 2.459663 1.490684 2.552399 3.816221 4.281073 9 H 3.427938 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399086 2.158713 1.089440 2.157589 11 H 3.399086 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427938 3.906612 3.414430 2.164858 13 H 2.161993 3.252389 4.460852 4.827027 4.182668 14 H 3.195561 2.161093 2.922680 4.228507 4.830036 15 S 2.602729 2.602729 3.965885 4.964097 4.964097 16 H 2.161093 3.195561 4.420903 4.830037 4.228507 17 H 3.252389 2.161993 2.859555 4.182668 4.827027 18 O 3.483336 3.483336 4.738123 5.720290 5.720290 19 O 3.598705 3.598706 4.904741 5.927619 5.927619 6 7 8 9 10 6 C 0.000000 7 C 2.552399 0.000000 8 C 3.756982 2.696814 0.000000 9 H 3.906612 4.618421 2.803425 0.000000 10 H 3.415127 5.370222 4.705091 2.486778 0.000000 11 H 2.158713 4.705091 5.370222 4.312348 2.484934 12 H 1.088419 2.803425 4.618421 4.995013 4.312348 13 H 2.859555 1.109755 3.528286 5.357840 5.897868 14 H 4.420903 3.429343 1.109942 2.928343 5.013550 15 S 3.965885 1.779748 1.779748 4.474405 5.988121 16 H 2.922680 1.109942 3.429343 5.298664 5.902281 17 H 4.460853 3.528286 1.109755 2.816022 4.944584 18 O 4.738123 2.638774 2.638774 5.171747 6.707742 19 O 4.904741 2.640778 2.640778 5.325328 6.931502 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 4.944584 2.816023 0.000000 14 H 5.902281 5.298664 4.393404 0.000000 15 S 5.988121 4.474405 2.428588 2.428706 0.000000 16 H 5.013550 2.928343 1.750269 3.904023 2.428706 17 H 5.897868 5.357840 4.159442 1.750269 2.428588 18 O 6.707742 5.171747 2.716050 3.454116 1.446240 19 O 6.931502 5.325328 3.379141 2.703469 1.446649 16 17 18 19 16 H 0.000000 17 H 4.393404 0.000000 18 O 3.454116 2.716050 0.000000 19 O 2.703469 3.379141 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262973 0.6768901 0.6010187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0120114029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463631713 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024977 0.000011767 0.000107442 2 6 -0.000024975 -0.000011800 0.000107436 3 6 -0.000009808 0.000018899 -0.000029281 4 6 0.000012490 -0.000008463 -0.000174485 5 6 0.000012490 0.000008519 -0.000174467 6 6 -0.000009805 -0.000018890 -0.000029286 7 6 -0.000013581 0.000012371 0.000224909 8 6 -0.000013579 -0.000012439 0.000224900 9 1 -0.000000734 0.000001699 -0.000002557 10 1 0.000011595 0.000003245 -0.000024102 11 1 0.000011597 -0.000003237 -0.000024100 12 1 -0.000000733 -0.000001698 -0.000002555 13 1 -0.000004325 -0.000030020 0.000009307 14 1 -0.000006660 0.000001985 0.000049664 15 16 0.000061402 -0.000000014 0.000033266 16 1 -0.000006662 -0.000002008 0.000049664 17 1 -0.000004329 0.000030017 0.000009323 18 8 0.000329571 0.000000051 -0.000188614 19 8 -0.000318978 0.000000017 -0.000166465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329571 RMS 0.000091523 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 = 0.049845250 at pt 143 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.27185 # 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 -0.742497 0.709655 -0.111370 2 6 0 -0.742443 -0.709677 -0.111589 3 6 0 -1.945656 -1.409117 -0.173922 4 6 0 -3.152931 -0.697958 -0.233419 5 6 0 -3.152983 0.697792 -0.233203 6 6 0 -1.945763 1.409023 -0.173487 7 6 0 0.601669 1.348702 -0.028371 8 6 0 0.601771 -1.348648 -0.028788 9 1 0 -1.951027 -2.497524 -0.174033 10 1 0 -4.095366 -1.242585 -0.278974 11 1 0 -4.095460 1.242362 -0.278590 12 1 0 -1.951216 2.497430 -0.173262 13 1 0 0.659623 2.072184 0.811195 14 1 0 0.818583 -1.960776 -0.928960 15 16 0 1.747122 0.000041 0.162357 16 1 0 0.818435 1.961124 -0.928355 17 1 0 0.659780 -2.072384 0.810555 18 8 0 2.266005 -0.000148 1.512354 19 8 0 2.679005 0.000247 -0.944157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419331 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794005 2.413593 1.402426 0.000000 5 C 2.413593 2.794005 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490655 2.459774 3.757076 4.281108 3.816158 8 C 2.459774 1.490655 2.552275 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399133 2.158709 1.089440 2.157601 11 H 3.399133 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161840 3.249010 4.458406 4.827056 4.185175 14 H 3.199472 2.161053 2.918121 4.225093 4.829638 15 S 2.603205 2.603205 3.966789 4.965315 4.965315 16 H 2.161053 3.199472 4.423561 4.829637 4.225093 17 H 3.249010 2.161840 2.863113 4.185175 4.827056 18 O 3.491616 3.491616 4.750454 5.735811 5.735811 19 O 3.592140 3.592140 4.895616 5.916427 5.916427 6 7 8 9 10 6 C 0.000000 7 C 2.552275 0.000000 8 C 3.757076 2.697351 0.000000 9 H 3.906551 4.618542 2.803175 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803175 4.618542 4.994954 4.312340 13 H 2.863113 1.109800 3.522926 5.354288 5.897973 14 H 4.423561 3.436678 1.109963 2.920403 5.008511 15 S 3.966789 1.779698 1.779698 4.475186 5.989454 16 H 2.918121 1.109963 3.436678 5.302684 5.901770 17 H 4.458406 3.522926 1.109800 2.822493 4.948439 18 O 4.750454 2.638796 2.638796 5.183064 6.724549 19 O 4.895616 2.640515 2.640515 5.316873 6.919480 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.948439 2.822493 0.000000 14 H 5.901770 5.302685 4.395244 0.000000 15 S 5.989454 4.475186 2.428461 2.428571 0.000000 16 H 5.008511 2.920403 1.750311 3.921900 2.428571 17 H 5.897973 5.354287 4.144568 1.750311 2.428461 18 O 6.724549 5.183063 2.714157 3.449508 1.446282 19 O 6.919480 5.316874 3.384093 2.703148 1.446644 16 17 18 19 16 H 0.000000 17 H 4.395244 0.000000 18 O 3.449508 2.714157 0.000000 19 O 2.703148 3.384093 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265718 0.6766279 0.6007640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9967659257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507706802 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022741 0.000011946 0.000093018 2 6 -0.000022741 -0.000011978 0.000093017 3 6 -0.000007380 0.000018727 -0.000025417 4 6 0.000014936 -0.000008391 -0.000151054 5 6 0.000014936 0.000008438 -0.000151066 6 6 -0.000007381 -0.000018719 -0.000025428 7 6 -0.000010297 0.000011104 0.000195614 8 6 -0.000010297 -0.000011167 0.000195615 9 1 -0.000000543 0.000001686 -0.000002220 10 1 0.000011785 0.000003236 -0.000020753 11 1 0.000011784 -0.000003229 -0.000020756 12 1 -0.000000544 -0.000001685 -0.000002224 13 1 -0.000003782 -0.000028663 0.000005109 14 1 -0.000006354 0.000004188 0.000046192 15 16 0.000056226 0.000000010 0.000029223 16 1 -0.000006352 -0.000004196 0.000046192 17 1 -0.000003782 0.000028659 0.000005111 18 8 0.000279378 0.000000027 -0.000177020 19 8 -0.000286851 0.000000006 -0.000133154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286851 RMS 0.000079983 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 = 0.057253463 at pt 143 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.51615 # 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 -0.743212 0.709633 -0.105337 2 6 0 -0.743158 -0.709657 -0.105556 3 6 0 -1.945988 -1.409089 -0.175558 4 6 0 -3.152833 -0.697963 -0.243175 5 6 0 -3.152886 0.697799 -0.242960 6 6 0 -1.946094 1.408996 -0.175124 7 6 0 0.600388 1.348932 -0.015817 8 6 0 0.600490 -1.348882 -0.016233 9 1 0 -1.951335 -2.497498 -0.175753 10 1 0 -4.094932 -1.242589 -0.295228 11 1 0 -4.095026 1.242370 -0.294845 12 1 0 -1.951524 2.497405 -0.174983 13 1 0 0.657181 2.064618 0.830536 14 1 0 0.817124 -1.969639 -0.910541 15 16 0 1.747441 0.000041 0.162891 16 1 0 0.816975 1.969982 -0.909932 17 1 0 0.657337 -2.064825 0.829898 18 8 0 2.280709 -0.000146 1.507315 19 8 0 2.667486 0.000248 -0.953474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 C 1.490631 2.459870 3.757157 4.281138 3.816102 8 C 2.459870 1.490631 2.552168 3.816102 4.281138 9 H 3.427858 2.158934 1.088422 2.164826 3.414406 10 H 3.883460 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883460 3.415089 2.157612 1.089439 12 H 2.158934 3.427858 3.906498 3.414406 2.164826 13 H 2.161699 3.245585 4.455935 4.827102 4.187743 14 H 3.203358 2.161026 2.913623 4.221740 4.829272 15 S 2.603617 2.603617 3.967570 4.966365 4.966365 16 H 2.161026 3.203358 4.426216 4.829272 4.221740 17 H 3.245585 2.161699 2.866746 4.187743 4.827102 18 O 3.499790 3.499790 4.762578 5.751047 5.751047 19 O 3.585446 3.585446 4.886258 5.904925 5.904924 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757157 2.697815 0.000000 9 H 3.906498 4.618647 2.802959 0.000000 10 H 3.415089 5.370297 4.704905 2.486782 0.000000 11 H 2.158705 4.704905 5.370297 4.312332 2.484959 12 H 1.088422 2.802959 4.618647 4.994903 4.312332 13 H 2.866746 1.109840 3.517416 5.350690 5.898096 14 H 4.426216 3.443896 1.109980 2.912543 5.003549 15 S 3.967570 1.779655 1.779655 4.475860 5.990603 16 H 2.913623 1.109980 3.443896 5.306688 5.901297 17 H 4.455935 3.517416 1.109840 2.829083 4.952378 18 O 4.762578 2.638829 2.638829 5.194197 6.741040 19 O 4.886258 2.640273 2.640273 5.308210 6.907114 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.952378 2.829083 0.000000 14 H 5.901296 5.306688 4.396835 0.000000 15 S 5.990603 4.475860 2.428353 2.428453 0.000000 16 H 5.003549 2.912543 1.750348 3.939621 2.428453 17 H 5.898097 5.350690 4.129444 1.750348 2.428353 18 O 6.741041 5.194197 2.712403 3.444852 1.446323 19 O 6.907114 5.308210 3.389047 2.702987 1.446635 16 17 18 19 16 H 0.000000 17 H 4.396836 0.000000 18 O 3.444852 2.712403 0.000000 19 O 2.702987 3.389047 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268073 0.6764018 0.6005445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836132832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545588574 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=1.33D-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 -0.000020622 0.000012080 0.000078760 2 6 -0.000020620 -0.000012104 0.000078750 3 6 -0.000005347 0.000018577 -0.000021581 4 6 0.000016790 -0.000008346 -0.000127908 5 6 0.000016789 0.000008388 -0.000127891 6 6 -0.000005342 -0.000018571 -0.000021579 7 6 -0.000007083 0.000009990 0.000166463 8 6 -0.000007083 -0.000010040 0.000166460 9 1 -0.000000385 0.000001674 -0.000001885 10 1 0.000011905 0.000003227 -0.000017450 11 1 0.000011907 -0.000003221 -0.000017450 12 1 -0.000000384 -0.000001674 -0.000001884 13 1 -0.000003243 -0.000027247 0.000000949 14 1 -0.000006058 0.000006327 0.000042680 15 16 0.000051836 -0.000000015 0.000025340 16 1 -0.000006060 -0.000006348 0.000042677 17 1 -0.000003247 0.000027248 0.000000964 18 8 0.000230177 0.000000046 -0.000164626 19 8 -0.000253930 0.000000009 -0.000100791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253930 RMS 0.000068652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 44 Maximum DWI gradient std dev = 0.067023394 at pt 286 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.76045 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001425 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697609 0.732858 -0.667156 2 6 0 -0.697475 -0.732578 -0.667318 3 6 0 -1.846379 -1.414293 -0.077710 4 6 0 -2.896020 -0.725370 0.426547 5 6 0 -2.896136 0.724984 0.426758 6 6 0 -1.846634 1.414220 -0.077357 7 6 0 0.429104 1.422185 -1.023269 8 6 0 0.429388 -1.421603 -1.023633 9 1 0 -1.828303 -2.504172 -0.078233 10 1 0 -3.763593 -1.231746 0.848514 11 1 0 -3.763752 1.231097 0.848947 12 1 0 -1.828721 2.504102 -0.077546 13 1 0 0.543463 2.476186 -0.797971 14 1 0 1.142243 -1.088908 -1.772584 15 16 0 1.775573 -0.000080 0.359224 16 1 0 1.142223 1.089729 -1.772059 17 1 0 0.543991 -2.475617 -0.798511 18 8 0 1.377577 -0.000237 1.724246 19 8 0 3.084215 0.000052 -0.202505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465436 0.000000 3 C 2.505469 1.460258 0.000000 4 C 2.855806 2.455646 1.353011 0.000000 5 C 2.455652 2.855801 2.435772 1.450354 0.000000 6 C 1.460265 2.505467 2.828514 2.435771 1.353009 7 C 1.368017 2.457414 3.757327 4.215496 3.694034 8 C 2.457418 1.368041 2.464536 3.694064 4.215517 9 H 3.479031 2.182736 1.090028 2.135172 3.438419 10 H 3.944259 3.456587 2.137036 1.089566 2.181547 11 H 3.456594 3.944253 3.396042 2.181546 1.089565 12 H 2.182741 3.479029 3.918435 3.438419 2.135172 13 H 2.143960 3.442843 4.622332 4.855868 4.049384 14 H 2.815290 2.175579 3.451135 4.612582 4.943259 15 S 2.776200 2.776023 3.912729 4.728040 4.728122 16 H 2.175581 2.815270 4.251198 4.943265 4.612611 17 H 3.442839 2.143976 2.712900 4.049421 4.855883 18 O 3.250019 3.249882 3.954806 4.524762 4.524825 19 O 3.880091 3.879946 5.130955 6.056828 6.056905 6 7 8 9 10 6 C 0.000000 7 C 2.464507 0.000000 8 C 3.757341 2.843788 0.000000 9 H 3.918435 4.626581 2.676360 0.000000 10 H 3.396042 5.303359 4.595875 2.494649 0.000000 11 H 2.137034 4.595840 5.303376 4.307883 2.462842 12 H 1.090029 2.676324 4.626586 5.008273 4.307885 13 H 2.712862 1.083862 3.905983 5.563026 5.916959 14 H 4.251215 2.715811 1.086174 3.701073 5.563971 15 S 3.912956 2.397311 2.396923 4.410189 5.695503 16 H 3.451170 1.086164 2.715707 4.960765 6.026913 17 H 4.622336 3.905967 1.083863 2.479393 4.776524 18 O 3.954996 3.236003 3.235766 4.449301 5.358651 19 O 5.131160 3.121815 3.121452 5.515380 7.036650 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 4.776473 2.479325 0.000000 14 H 6.026909 4.960796 3.744102 0.000000 15 S 5.695590 4.410513 2.998181 2.476138 0.000000 16 H 5.564014 3.701126 1.797115 2.178637 2.476122 17 H 5.916967 5.563017 4.951804 1.797133 2.997571 18 O 5.358693 4.449552 3.631803 3.669932 1.421859 19 O 7.036738 5.515689 3.597394 2.724378 1.424109 16 17 18 19 16 H 0.000000 17 H 3.743978 0.000000 18 O 3.669817 3.631346 0.000000 19 O 2.724376 3.596791 2.573904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899611 0.6992025 0.6531292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4151806538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= 0.014224 0.000009 -0.026970 Rot= 0.999997 0.000009 -0.002400 -0.000001 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376866027517E-02 A.U. after 20 cycles NFock= 19 Conv=0.85D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.72D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152910 0.000133167 -0.000135811 2 6 -0.000151536 -0.000138789 -0.000145204 3 6 0.000010837 -0.000135490 0.000077791 4 6 -0.000060806 0.000025886 0.000115357 5 6 -0.000060063 -0.000026318 0.000116070 6 6 0.000010345 0.000135647 0.000080155 7 6 -0.001471339 0.001537294 -0.002364634 8 6 -0.001483905 -0.001537275 -0.002362166 9 1 -0.000013219 -0.000010697 0.000026846 10 1 -0.000000234 0.000009398 0.000014441 11 1 -0.000001638 -0.000009099 0.000012795 12 1 -0.000014361 0.000010545 0.000024858 13 1 -0.000257218 0.000144634 -0.000375376 14 1 -0.000087802 -0.000108413 0.000234162 15 16 0.003899660 0.000008645 0.004251052 16 1 -0.000089805 0.000110530 0.000229779 17 1 -0.000259343 -0.000146083 -0.000378366 18 8 -0.000249122 -0.000002613 0.000980794 19 8 0.000432458 -0.000000967 -0.000402542 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251052 RMS 0.000988832 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 = 0.000004256 at pt 26 Maximum DWI gradient std dev = 0.054608586 at pt 27 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.24424 # 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 -0.696271 0.735009 -0.668699 2 6 0 -0.696151 -0.734737 -0.668889 3 6 0 -1.847371 -1.414836 -0.076676 4 6 0 -2.895837 -0.726152 0.426998 5 6 0 -2.895956 0.725764 0.427197 6 6 0 -1.847617 1.414759 -0.076315 7 6 0 0.417631 1.430465 -1.036316 8 6 0 0.417877 -1.429908 -1.036698 9 1 0 -1.829136 -2.504809 -0.076766 10 1 0 -3.763817 -1.231397 0.849512 11 1 0 -3.764011 1.230750 0.849869 12 1 0 -1.829570 2.504735 -0.076126 13 1 0 0.527066 2.486938 -0.821047 14 1 0 1.147598 -1.088278 -1.764417 15 16 0 1.784062 -0.000057 0.368489 16 1 0 1.147512 1.089119 -1.763991 17 1 0 0.527498 -2.486419 -0.821695 18 8 0 1.376586 -0.000248 1.728722 19 8 0 3.086230 0.000048 -0.204209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469746 0.000000 3 C 2.509454 1.462381 0.000000 4 C 2.858957 2.457572 1.351760 0.000000 5 C 2.457578 2.858953 2.436306 1.451916 0.000000 6 C 1.462387 2.509452 2.829594 2.436306 1.351759 7 C 1.363663 2.462440 3.761234 4.215608 3.690303 8 C 2.462441 1.363673 2.460329 3.690309 4.215614 9 H 3.482842 2.183442 1.090126 2.134303 3.439286 10 H 3.947348 3.458727 2.136408 1.089578 2.182203 11 H 3.458733 3.947344 3.395750 2.182203 1.089578 12 H 2.183446 3.482841 3.919611 3.439286 2.134303 13 H 2.142199 3.449435 4.627729 4.857759 4.046842 14 H 2.815107 2.173611 3.453252 4.613329 4.944113 15 S 2.787137 2.786999 3.922636 4.736253 4.736332 16 H 2.173613 2.815101 4.252781 4.944119 4.613347 17 H 3.449437 2.142208 2.709861 4.046850 4.857766 18 O 3.253454 3.253344 3.956566 4.524933 4.525006 19 O 3.881137 3.881010 5.134060 6.058953 6.059034 6 7 8 9 10 6 C 0.000000 7 C 2.460325 0.000000 8 C 3.761240 2.860373 0.000000 9 H 3.919611 4.631963 2.669447 0.000000 10 H 3.395750 5.303429 4.591706 2.494506 0.000000 11 H 2.136408 4.591700 5.303435 4.307759 2.462147 12 H 1.090125 2.669444 4.631968 5.009544 4.307760 13 H 2.709855 1.083722 3.924297 5.569845 5.918484 14 H 4.252787 2.721590 1.085716 3.703467 5.565528 15 S 3.922837 2.426315 2.426002 4.418963 5.703205 16 H 3.453272 1.085704 2.721547 4.962205 6.027964 17 H 4.627737 3.924298 1.083724 2.471635 4.773196 18 O 3.956752 3.257602 3.257391 4.450760 5.358403 19 O 5.134258 3.140050 3.139732 5.518276 7.039171 11 12 13 14 15 11 H 0.000000 12 H 2.494507 0.000000 13 H 4.773186 2.471630 0.000000 14 H 6.027958 4.962217 3.749291 0.000000 15 S 5.703308 4.419276 3.029881 2.477619 0.000000 16 H 5.565553 3.703495 1.796662 2.177398 2.477695 17 H 5.918489 5.569852 4.973357 1.796676 3.029437 18 O 5.358496 4.451051 3.661844 3.665824 1.419955 19 O 7.039283 5.518600 3.621385 2.716062 1.422541 16 17 18 19 16 H 0.000000 17 H 3.749241 0.000000 18 O 3.665821 3.661506 0.000000 19 O 2.716178 3.620900 2.580525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745618 0.6971773 0.6516527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1073635526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000256 0.000000 -0.000268 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318168178484E-02 A.U. after 16 cycles NFock= 15 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=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.93D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.15D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054984 0.000357723 -0.000334748 2 6 0.000053301 -0.000358416 -0.000336357 3 6 -0.000140550 -0.000160423 0.000197285 4 6 -0.000024036 -0.000083787 0.000164121 5 6 -0.000024333 0.000083800 0.000162283 6 6 -0.000139496 0.000159957 0.000197674 7 6 -0.002753976 0.002282029 -0.003673304 8 6 -0.002756216 -0.002284626 -0.003678939 9 1 -0.000020738 -0.000013910 0.000036102 10 1 -0.000002383 0.000010745 0.000024795 11 1 -0.000002551 -0.000010684 0.000024334 12 1 -0.000020635 0.000013874 0.000036076 13 1 -0.000407655 0.000217552 -0.000587160 14 1 -0.000011507 -0.000082151 0.000244879 15 16 0.006244036 0.000006350 0.006824142 16 1 -0.000010499 0.000081227 0.000243637 17 1 -0.000408226 -0.000217206 -0.000587940 18 8 -0.000340158 -0.000001707 0.001651558 19 8 0.000710637 -0.000000347 -0.000608440 ------------------------------------------------------------------- Cartesian Forces: Max 0.006824142 RMS 0.001588843 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 = 0.030225476 at pt 12 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48846 # 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 -0.695300 0.736827 -0.670193 2 6 0 -0.695183 -0.736556 -0.670388 3 6 0 -1.848288 -1.415284 -0.075784 4 6 0 -2.895735 -0.726778 0.427534 5 6 0 -2.895855 0.726391 0.427728 6 6 0 -1.848531 1.415205 -0.075422 7 6 0 0.406484 1.438367 -1.049521 8 6 0 0.406719 -1.437818 -1.049918 9 1 0 -1.829932 -2.505334 -0.075297 10 1 0 -3.763952 -1.231081 0.850697 11 1 0 -3.764150 1.230435 0.851039 12 1 0 -1.830362 2.505258 -0.074658 13 1 0 0.509652 2.497571 -0.845596 14 1 0 1.151652 -1.088564 -1.757751 15 16 0 1.792636 -0.000050 0.377895 16 1 0 1.151564 1.089397 -1.757329 17 1 0 0.510067 -2.497057 -0.846265 18 8 0 1.375736 -0.000252 1.733409 19 8 0 3.088245 0.000048 -0.205845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473383 0.000000 3 C 2.512824 1.464198 0.000000 4 C 2.861652 2.459258 1.350745 0.000000 5 C 2.459264 2.861647 2.436738 1.453169 0.000000 6 C 1.464203 2.512821 2.830489 2.436738 1.350744 7 C 1.360139 2.467328 3.765035 4.215945 3.687087 8 C 2.467329 1.360147 2.456523 3.687091 4.215949 9 H 3.486100 2.184116 1.090205 2.133550 3.439953 10 H 3.949986 3.460577 2.135899 1.089583 2.182703 11 H 3.460583 3.949981 3.395491 2.182702 1.089583 12 H 2.184119 3.486099 3.920583 3.439953 2.133550 13 H 2.140770 3.455706 4.632810 4.859418 4.044244 14 H 2.815327 2.171882 3.454765 4.613859 4.944966 15 S 2.798447 2.798318 3.932562 4.744620 4.744696 16 H 2.171884 2.815319 4.254425 4.944971 4.613875 17 H 3.455708 2.140777 2.706606 4.044247 4.859422 18 O 3.257266 3.257160 3.958513 4.525330 4.525406 19 O 3.882484 3.882360 5.137066 6.061144 6.061225 6 7 8 9 10 6 C 0.000000 7 C 2.456522 0.000000 8 C 3.765041 2.876185 0.000000 9 H 3.920583 4.637181 2.663097 0.000000 10 H 3.395491 5.303708 4.587982 2.494318 0.000000 11 H 2.135899 4.587979 5.303712 4.307584 2.461516 12 H 1.090205 2.663098 4.637188 5.010593 4.307584 13 H 2.706605 1.083578 3.942033 5.576385 5.919793 14 H 4.254432 2.728049 1.085325 3.705095 5.566640 15 S 3.932753 2.455195 2.454912 4.427734 5.710924 16 H 3.454784 1.085319 2.728009 4.963934 6.028989 17 H 4.632816 3.942031 1.083579 2.463748 4.769656 18 O 3.958698 3.279295 3.279100 4.452321 5.358219 19 O 5.137261 3.157911 3.157610 5.521091 7.041631 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 H 4.769653 2.463751 0.000000 14 H 6.028985 4.963947 3.755603 0.000000 15 S 5.711027 4.428034 3.062857 2.481272 0.000000 16 H 5.566662 3.705122 1.796180 2.177961 2.481340 17 H 5.919795 5.576392 4.994628 1.796188 3.062449 18 O 5.358321 4.452612 3.693303 3.663719 1.418175 19 O 7.041746 5.521411 3.646375 2.709960 1.421041 16 17 18 19 16 H 0.000000 17 H 3.755557 0.000000 18 O 3.663719 3.692984 0.000000 19 O 2.710077 3.645912 2.587159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593386 0.6950704 0.6501824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7955060491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238118367059E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082321 0.000411352 -0.000427587 2 6 0.000081484 -0.000412165 -0.000428961 3 6 -0.000207787 -0.000147601 0.000222830 4 6 -0.000027641 -0.000103788 0.000216520 5 6 -0.000027787 0.000103933 0.000215208 6 6 -0.000206858 0.000147160 0.000222918 7 6 -0.003400471 0.002600272 -0.004498346 8 6 -0.003403640 -0.002602112 -0.004503121 9 1 -0.000022859 -0.000012981 0.000043373 10 1 -0.000000780 0.000010542 0.000036471 11 1 -0.000000881 -0.000010482 0.000036129 12 1 -0.000022758 0.000012935 0.000043337 13 1 -0.000514400 0.000252935 -0.000739303 14 1 -0.000007659 -0.000089795 0.000217867 15 16 0.007666247 0.000004926 0.008435098 16 1 -0.000007631 0.000089585 0.000217776 17 1 -0.000514796 -0.000253049 -0.000739811 18 8 -0.000338867 -0.000001495 0.002127660 19 8 0.000874764 -0.000000172 -0.000698058 ------------------------------------------------------------------- Cartesian Forces: Max 0.008435098 RMS 0.001946410 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 = 0.016382504 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73272 # 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 -0.694666 0.738328 -0.671644 2 6 0 -0.694551 -0.738060 -0.671843 3 6 0 -1.849151 -1.415621 -0.075031 4 6 0 -2.895712 -0.727267 0.428164 5 6 0 -2.895832 0.726880 0.428355 6 6 0 -1.849392 1.415540 -0.074670 7 6 0 0.395647 1.445762 -1.062932 8 6 0 0.395874 -1.445217 -1.063342 9 1 0 -1.830668 -2.505733 -0.073815 10 1 0 -3.763984 -1.230810 0.852111 11 1 0 -3.764185 1.230167 0.852442 12 1 0 -1.831094 2.505655 -0.073177 13 1 0 0.491460 2.507835 -0.871437 14 1 0 1.154300 -1.089574 -1.752814 15 16 0 1.801275 -0.000046 0.387448 16 1 0 1.154211 1.090403 -1.752391 17 1 0 0.491865 -2.507325 -0.872122 18 8 0 1.375081 -0.000255 1.738343 19 8 0 3.090262 0.000048 -0.207363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476388 0.000000 3 C 2.515607 1.465734 0.000000 4 C 2.863940 2.460740 1.349936 0.000000 5 C 2.460745 2.863935 2.437057 1.454147 0.000000 6 C 1.465738 2.515605 2.831161 2.437058 1.349935 7 C 1.357333 2.471955 3.768631 4.216452 3.684368 8 C 2.471958 1.357339 2.453115 3.684370 4.216455 9 H 3.488815 2.184735 1.090269 2.132896 3.440427 10 H 3.952221 3.462176 2.135494 1.089580 2.183073 11 H 3.462180 3.952217 3.395255 2.183072 1.089580 12 H 2.184737 3.488813 3.921318 3.440427 2.132895 13 H 2.139619 3.461545 4.637481 4.860842 4.041660 14 H 2.815818 2.170325 3.455717 4.614166 4.945764 15 S 2.810087 2.809966 3.942505 4.753124 4.753200 16 H 2.170326 2.815809 4.256040 4.945768 4.614180 17 H 3.461547 2.139624 2.703244 4.041661 4.860845 18 O 3.261502 3.261400 3.960715 4.526012 4.526090 19 O 3.884108 3.883986 5.139983 6.063395 6.063476 6 7 8 9 10 6 C 0.000000 7 C 2.453116 0.000000 8 C 3.768637 2.890980 0.000000 9 H 3.921318 4.642106 2.657319 0.000000 10 H 3.395255 5.304146 4.584686 2.494089 0.000000 11 H 2.135493 4.584686 5.304149 4.307364 2.460977 12 H 1.090269 2.657323 4.642112 5.011388 4.307365 13 H 2.703245 1.083443 3.958862 5.582503 5.920886 14 H 4.256047 2.734854 1.084926 3.706019 5.567325 15 S 3.942690 2.483898 2.483639 4.436467 5.718636 16 H 3.455733 1.084921 2.734819 4.965814 6.029934 17 H 4.637487 3.958859 1.083444 2.455902 4.765996 18 O 3.960899 3.301121 3.300940 4.454005 5.358140 19 O 5.140176 3.175380 3.175093 5.523796 7.044018 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 4.765995 2.455908 0.000000 14 H 6.029930 4.965827 3.762650 0.000000 15 S 5.718740 4.436757 3.096752 2.487241 0.000000 16 H 5.567343 3.706042 1.795670 2.179978 2.487303 17 H 5.920889 5.582510 5.015160 1.795677 3.096372 18 O 5.358248 4.454296 3.725890 3.663815 1.416531 19 O 7.044134 5.524113 3.672024 2.706223 1.419608 16 17 18 19 16 H 0.000000 17 H 3.762608 0.000000 18 O 3.663815 3.725587 0.000000 19 O 2.706341 3.671579 2.593765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443278 0.6928766 0.6487284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4808847948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000342 0.000000 -0.000387 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146319288160E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.56D-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 0.000049696 0.000396571 -0.000485866 2 6 0.000049037 -0.000397347 -0.000486981 3 6 -0.000240914 -0.000114240 0.000213070 4 6 -0.000039976 -0.000096407 0.000264011 5 6 -0.000040038 0.000096598 0.000262996 6 6 -0.000240128 0.000113851 0.000213005 7 6 -0.003695314 0.002620624 -0.004946964 8 6 -0.003698022 -0.002621904 -0.004951490 9 1 -0.000022556 -0.000010083 0.000046491 10 1 0.000001734 0.000009296 0.000046646 11 1 0.000001670 -0.000009237 0.000046387 12 1 -0.000022464 0.000010043 0.000046446 13 1 -0.000577012 0.000255143 -0.000832082 14 1 -0.000020979 -0.000096674 0.000166439 15 16 0.008397877 0.000003873 0.009315589 16 1 -0.000020933 0.000096519 0.000166436 17 1 -0.000577332 -0.000255193 -0.000832562 18 8 -0.000259386 -0.000001354 0.002440820 19 8 0.000955042 -0.000000078 -0.000692391 ------------------------------------------------------------------- Cartesian Forces: Max 0.009315589 RMS 0.002128490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011095790 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.97698 # 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 -0.694335 0.739563 -0.673115 2 6 0 -0.694222 -0.739297 -0.673316 3 6 0 -1.849980 -1.415850 -0.074397 4 6 0 -2.895752 -0.727647 0.428897 5 6 0 -2.895873 0.727261 0.429086 6 6 0 -1.850219 1.415768 -0.074035 7 6 0 0.385060 1.452574 -1.076551 8 6 0 0.385279 -1.452032 -1.076973 9 1 0 -1.831347 -2.506010 -0.072346 10 1 0 -3.763918 -1.230588 0.853753 11 1 0 -3.764120 1.229947 0.854076 12 1 0 -1.831771 2.505931 -0.071709 13 1 0 0.472759 2.517517 -0.898283 14 1 0 1.155687 -1.091023 -1.749548 15 16 0 1.809954 -0.000042 0.397131 16 1 0 1.155597 1.091850 -1.749123 17 1 0 0.473155 -2.517008 -0.898983 18 8 0 1.374681 -0.000258 1.743529 19 8 0 3.092275 0.000047 -0.208720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478860 0.000000 3 C 2.517893 1.467040 0.000000 4 C 2.865899 2.462062 1.349284 0.000000 5 C 2.462066 2.865895 2.437275 1.454908 0.000000 6 C 1.467044 2.517891 2.831618 2.437276 1.349283 7 C 1.355078 2.476236 3.771945 4.217045 3.682056 8 C 2.476239 1.355084 2.450072 3.682057 4.217047 9 H 3.491056 2.185291 1.090322 2.132317 3.440740 10 H 3.954132 3.463574 2.135168 1.089570 2.183350 11 H 3.463578 3.954128 3.395031 2.183349 1.089570 12 H 2.185293 3.491054 3.921824 3.440741 2.132317 13 H 2.138675 3.466885 4.641690 4.862033 4.039134 14 H 2.816440 2.168904 3.456252 4.614306 4.946487 15 S 2.822039 2.821923 3.952463 4.761731 4.761806 16 H 2.168905 2.816431 4.257553 4.946491 4.614317 17 H 3.466887 2.138679 2.699898 4.039135 4.862036 18 O 3.266242 3.266142 3.963231 4.527025 4.527105 19 O 3.885996 3.885877 5.142830 6.065688 6.065769 6 7 8 9 10 6 C 0.000000 7 C 2.450074 0.000000 8 C 3.771951 2.904606 0.000000 9 H 3.921825 4.646641 2.652089 0.000000 10 H 3.395032 5.304663 4.581766 2.493831 0.000000 11 H 2.135168 4.581766 5.304666 4.307116 2.460535 12 H 1.090322 2.652095 4.646648 5.011942 4.307116 13 H 2.699900 1.083317 3.974532 5.588104 5.921770 14 H 4.257559 2.741656 1.084533 3.706422 5.567689 15 S 3.952642 2.512400 2.512161 4.445150 5.726324 16 H 3.456265 1.084529 2.741625 4.967697 6.030780 17 H 4.641695 3.974528 1.083317 2.448301 4.762325 18 O 3.963414 3.323090 3.322920 4.455874 5.358229 19 O 5.143020 3.192488 3.192213 5.526389 7.046325 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 4.762326 2.448309 0.000000 14 H 6.030776 4.967708 3.769961 0.000000 15 S 5.726428 4.445432 3.131180 2.495302 0.000000 16 H 5.567705 3.706442 1.795195 2.182873 2.495358 17 H 5.921772 5.588111 5.034525 1.795200 3.130824 18 O 5.358341 4.456165 3.759232 3.665967 1.415009 19 O 7.046442 5.526704 3.697974 2.704618 1.418240 16 17 18 19 16 H 0.000000 17 H 3.769923 0.000000 18 O 3.665967 3.758943 0.000000 19 O 2.704736 3.697543 2.600270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295647 0.6905985 0.6472971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1652592785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.494258727201E-03 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.26D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016123 0.000349654 -0.000531921 2 6 -0.000016665 -0.000350361 -0.000532868 3 6 -0.000254716 -0.000074962 0.000187226 4 6 -0.000053260 -0.000078745 0.000306057 5 6 -0.000053279 0.000078942 0.000305242 6 6 -0.000254053 0.000074621 0.000187069 7 6 -0.003760891 0.002451290 -0.005134388 8 6 -0.003763233 -0.002452126 -0.005138520 9 1 -0.000021070 -0.000006589 0.000046518 10 1 0.000004500 0.000007604 0.000055070 11 1 0.000004454 -0.000007550 0.000054866 12 1 -0.000020988 0.000006552 0.000046466 13 1 -0.000601781 0.000234649 -0.000875558 14 1 -0.000042391 -0.000097595 0.000107326 15 16 0.008638474 0.000003055 0.009673018 16 1 -0.000042354 0.000097495 0.000107363 17 1 -0.000602059 -0.000234657 -0.000876012 18 8 -0.000123056 -0.000001249 0.002631346 19 8 0.000978490 -0.000000029 -0.000618299 ------------------------------------------------------------------- Cartesian Forces: Max 0.009673018 RMS 0.002189359 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 = 0.008586540 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22125 # 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 -0.694303 0.740575 -0.674670 2 6 0 -0.694191 -0.740310 -0.674874 3 6 0 -1.850794 -1.415982 -0.073863 4 6 0 -2.895843 -0.727944 0.429741 5 6 0 -2.895964 0.727558 0.429927 6 6 0 -1.851031 1.415900 -0.073502 7 6 0 0.374676 1.458739 -1.090388 8 6 0 0.374889 -1.458199 -1.090820 9 1 0 -1.831977 -2.506180 -0.070907 10 1 0 -3.763756 -1.230413 0.855633 11 1 0 -3.763960 1.229773 0.855950 12 1 0 -1.832398 2.506100 -0.070272 13 1 0 0.453826 2.526436 -0.925860 14 1 0 1.155914 -1.092641 -1.747901 15 16 0 1.818649 -0.000039 0.406933 16 1 0 1.155824 1.093466 -1.747474 17 1 0 0.454214 -2.525927 -0.926574 18 8 0 1.374601 -0.000260 1.748977 19 8 0 3.094285 0.000047 -0.209872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480884 0.000000 3 C 2.519757 1.468154 0.000000 4 C 2.867586 2.463249 1.348755 0.000000 5 C 2.463253 2.867582 2.437406 1.455502 0.000000 6 C 1.468157 2.519755 2.831881 2.437406 1.348755 7 C 1.353254 2.480110 3.774925 4.217661 3.680091 8 C 2.480112 1.353258 2.447376 3.680091 4.217663 9 H 3.492885 2.185779 1.090365 2.131803 3.440925 10 H 3.955775 3.464806 2.134906 1.089556 2.183561 11 H 3.464809 3.955771 3.394816 2.183560 1.089556 12 H 2.185781 3.492884 3.922127 3.440925 2.131803 13 H 2.137896 3.471681 4.645410 4.863016 4.036733 14 H 2.817057 2.167582 3.456479 4.614311 4.947098 15 S 2.834308 2.834196 3.962432 4.770408 4.770482 16 H 2.167582 2.817049 4.258880 4.947101 4.614320 17 H 3.471683 2.137900 2.696693 4.036733 4.863019 18 O 3.271584 3.271487 3.966129 4.528421 4.528502 19 O 3.888164 3.888046 5.145623 6.068007 6.068088 6 7 8 9 10 6 C 0.000000 7 C 2.447378 0.000000 8 C 3.774930 2.916938 0.000000 9 H 3.922127 4.650725 2.647404 0.000000 10 H 3.394817 5.305200 4.579187 2.493557 0.000000 11 H 2.134906 4.579188 5.305203 4.306851 2.460186 12 H 1.090364 2.647409 4.650731 5.012280 4.306852 13 H 2.696696 1.083195 3.988829 5.593127 5.922468 14 H 4.258885 2.748126 1.084153 3.706467 5.567811 15 S 3.962606 2.540681 2.540459 4.453778 5.733968 16 H 3.456490 1.084149 2.748099 4.969435 6.031488 17 H 4.645415 3.988825 1.083196 2.441152 4.758770 18 O 3.966313 3.345224 3.345064 4.457999 5.358549 19 O 5.145812 3.209262 3.208997 5.528883 7.048550 11 12 13 14 15 11 H 0.000000 12 H 2.493557 0.000000 13 H 4.758771 2.441161 0.000000 14 H 6.031484 4.969445 3.777089 0.000000 15 S 5.734071 4.454054 3.165779 2.505255 0.000000 16 H 5.567825 3.706483 1.794786 2.186107 2.505306 17 H 5.922471 5.593134 5.052364 1.794790 3.165444 18 O 5.358664 4.458290 3.792990 3.670051 1.413599 19 O 7.048668 5.529195 3.723883 2.704955 1.416932 16 17 18 19 16 H 0.000000 17 H 3.777055 0.000000 18 O 3.670051 3.792714 0.000000 19 O 2.705072 3.723464 2.606608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150656 0.6882360 0.6458921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8497457304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.480180781778E-03 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098710 0.000293075 -0.000578365 2 6 -0.000099172 -0.000293709 -0.000579177 3 6 -0.000258685 -0.000038793 0.000155801 4 6 -0.000063008 -0.000059734 0.000342696 5 6 -0.000063011 0.000059916 0.000342027 6 6 -0.000258137 0.000038504 0.000155603 7 6 -0.003680638 0.002168934 -0.005138453 8 6 -0.003682658 -0.002169408 -0.005142124 9 1 -0.000019114 -0.000003327 0.000044472 10 1 0.000007258 0.000005854 0.000061930 11 1 0.000007225 -0.000005807 0.000061764 12 1 -0.000019046 0.000003296 0.000044414 13 1 -0.000596173 0.000200472 -0.000879534 14 1 -0.000065122 -0.000090635 0.000048627 15 16 0.008533762 0.000002414 0.009659109 16 1 -0.000065083 0.000090565 0.000048676 17 1 -0.000596422 -0.000200437 -0.000879957 18 8 0.000051670 -0.000001166 0.002730403 19 8 0.000965065 -0.000000013 -0.000497912 ------------------------------------------------------------------- Cartesian Forces: Max 0.009659109 RMS 0.002167556 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= -0.0001843243 Current lowest Hessian eigenvalue = 0.0000547538 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 = 0.007308045 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46552 # 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 -0.694582 0.741398 -0.676378 2 6 0 -0.694471 -0.741135 -0.676584 3 6 0 -1.851608 -1.416033 -0.073418 4 6 0 -2.895969 -0.728174 0.430709 5 6 0 -2.896090 0.727789 0.430894 6 6 0 -1.851844 1.415950 -0.073058 7 6 0 0.364466 1.464204 -1.104450 8 6 0 0.364674 -1.463665 -1.104891 9 1 0 -1.832566 -2.506259 -0.069511 10 1 0 -3.763495 -1.230280 0.857769 11 1 0 -3.763700 1.229642 0.858082 12 1 0 -1.832985 2.506178 -0.068878 13 1 0 0.434936 2.534448 -0.953899 14 1 0 1.155062 -1.094178 -1.747830 15 16 0 1.827336 -0.000037 0.416843 16 1 0 1.154973 1.095002 -1.747401 17 1 0 0.435316 -2.533939 -0.954627 18 8 0 1.374908 -0.000263 1.754703 19 8 0 3.096295 0.000047 -0.210774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482533 0.000000 3 C 2.521266 1.469103 0.000000 4 C 2.869040 2.464317 1.348326 0.000000 5 C 2.464320 2.869036 2.437467 1.455964 0.000000 6 C 1.469105 2.521264 2.831983 2.437468 1.348326 7 C 1.351768 2.483533 3.777536 4.218254 3.678425 8 C 2.483536 1.351771 2.445018 3.678424 4.218256 9 H 3.494363 2.186198 1.090399 2.131345 3.441011 10 H 3.957190 3.465893 2.134695 1.089538 2.183724 11 H 3.465896 3.957186 3.394610 2.183723 1.089538 12 H 2.186199 3.494362 3.922258 3.441011 2.131345 13 H 2.137255 3.475904 4.648638 4.863823 4.034526 14 H 2.817540 2.166329 3.456489 4.614200 4.947548 15 S 2.846916 2.846809 3.972409 4.779120 4.779193 16 H 2.166328 2.817532 4.259935 4.947551 4.614208 17 H 3.475906 2.137258 2.693746 4.034526 4.863826 18 O 3.277652 3.277556 3.969488 4.530254 4.530337 19 O 3.890648 3.890532 5.148388 6.070341 6.070422 6 7 8 9 10 6 C 0.000000 7 C 2.445020 0.000000 8 C 3.777541 2.927869 0.000000 9 H 3.922258 4.654313 2.643270 0.000000 10 H 3.394611 5.305715 4.576930 2.493283 0.000000 11 H 2.134695 4.576931 5.305717 4.306583 2.459922 12 H 1.090399 2.643276 4.654319 5.012437 4.306584 13 H 2.693749 1.083076 4.001581 5.597539 5.923018 14 H 4.259940 2.753961 1.083792 3.706299 5.567753 15 S 3.972579 2.568721 2.568514 4.462351 5.741542 16 H 3.456498 1.083789 2.753937 4.970894 6.032012 17 H 4.648643 4.001576 1.083077 2.434643 4.755452 18 O 3.969671 3.367553 3.367402 4.460455 5.359161 19 O 5.148575 3.225726 3.225470 5.531293 7.050689 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 4.755453 2.434651 0.000000 14 H 6.032009 4.970902 3.783627 0.000000 15 S 5.741645 4.462622 3.200208 2.516924 0.000000 16 H 5.567765 3.706312 1.794465 2.189180 2.516969 17 H 5.923021 5.597546 5.068387 1.794469 3.199892 18 O 5.359279 4.460748 3.826857 3.675965 1.412289 19 O 7.050807 5.531603 3.749434 2.707075 1.415683 16 17 18 19 16 H 0.000000 17 H 3.783597 0.000000 18 O 3.675963 3.826593 0.000000 19 O 2.707191 3.749028 2.612714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008349 0.6857878 0.6445153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5350034434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142960126601E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189533 0.000237934 -0.000630328 2 6 -0.000189934 -0.000238481 -0.000631028 3 6 -0.000258171 -0.000010616 0.000123342 4 6 -0.000067162 -0.000043052 0.000374502 5 6 -0.000067164 0.000043208 0.000373942 6 6 -0.000257721 0.000010372 0.000123134 7 6 -0.003508142 0.001828352 -0.005014064 8 6 -0.003509884 -0.001828540 -0.005017251 9 1 -0.000017096 -0.000000736 0.000041137 10 1 0.000009959 0.000004292 0.000067594 11 1 0.000009933 -0.000004253 0.000067457 12 1 -0.000017041 0.000000711 0.000041079 13 1 -0.000567644 0.000159883 -0.000853388 14 1 -0.000085841 -0.000076572 -0.000005336 15 16 0.008190691 0.000001904 0.009384914 16 1 -0.000085801 0.000076527 -0.000005286 17 1 -0.000567870 -0.000159818 -0.000853774 18 8 0.000249025 -0.000001097 0.002762483 19 8 0.000929397 -0.000000017 -0.000349129 ------------------------------------------------------------------- Cartesian Forces: Max 0.009384914 RMS 0.002090495 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 = 0.006532567 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70978 # 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 -0.695197 0.742064 -0.678313 2 6 0 -0.695087 -0.741802 -0.678521 3 6 0 -1.852440 -1.416023 -0.073055 4 6 0 -2.896115 -0.728355 0.431816 5 6 0 -2.896236 0.727970 0.432000 6 6 0 -1.852674 1.415940 -0.072696 7 6 0 0.354413 1.468925 -1.118737 8 6 0 0.354616 -1.468386 -1.119187 9 1 0 -1.833125 -2.506268 -0.068169 10 1 0 -3.763124 -1.230184 0.860196 11 1 0 -3.763330 1.229546 0.860504 12 1 0 -1.833542 2.506187 -0.067538 13 1 0 0.416354 2.541444 -0.982141 14 1 0 1.153191 -1.095408 -1.749299 15 16 0 1.835989 -0.000035 0.426846 16 1 0 1.153102 1.096233 -1.748868 17 1 0 0.416727 -2.540933 -0.982882 18 8 0 1.375673 -0.000265 1.760727 19 8 0 3.098314 0.000047 -0.211379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483867 0.000000 3 C 2.522477 1.469907 0.000000 4 C 2.870289 2.465269 1.347976 0.000000 5 C 2.465271 2.870286 2.437478 1.456325 0.000000 6 C 1.469909 2.522475 2.831963 2.437478 1.347976 7 C 1.350548 2.486474 3.779759 4.218789 3.677025 8 C 2.486477 1.350551 2.442996 3.677025 4.218791 9 H 3.495543 2.186550 1.090427 2.130941 3.441028 10 H 3.958402 3.466845 2.134527 1.089516 2.183853 11 H 3.466847 3.958399 3.394417 2.183852 1.089516 12 H 2.186550 3.495542 3.922259 3.441028 2.130941 13 H 2.136732 3.479539 4.651388 4.864495 4.032584 14 H 2.817775 2.165118 3.456357 4.613986 4.947790 15 S 2.859894 2.859791 3.982390 4.787827 4.787898 16 H 2.165117 2.817768 4.260641 4.947793 4.613994 17 H 3.479541 2.136735 2.691157 4.032584 4.864498 18 O 3.284581 3.284488 3.973392 4.532582 4.532665 19 O 3.893500 3.893386 5.151151 6.072680 6.072762 6 7 8 9 10 6 C 0.000000 7 C 2.442999 0.000000 8 C 3.779763 2.937311 0.000000 9 H 3.922259 4.657378 2.639706 0.000000 10 H 3.394418 5.306173 4.574984 2.493020 0.000000 11 H 2.134527 4.574986 5.306175 4.306325 2.459730 12 H 1.090427 2.639712 4.657384 5.012455 4.306325 13 H 2.691160 1.082956 4.012646 5.601330 5.923463 14 H 4.260644 2.758887 1.083455 3.706050 5.567565 15 S 3.982557 2.596486 2.596293 4.470866 5.749011 16 H 3.456364 1.083452 2.758867 4.971953 6.032305 17 H 4.651393 4.012642 1.082956 2.428937 4.752489 18 O 3.973576 3.390105 3.389962 4.463328 5.360121 19 O 5.151336 3.241897 3.241649 5.533644 7.052735 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 4.752491 2.428945 0.000000 14 H 6.032301 4.971959 3.789215 0.000000 15 S 5.749113 4.471132 3.234150 2.530150 0.000000 16 H 5.567575 3.706060 1.794242 2.191641 2.530191 17 H 5.923467 5.601337 5.082377 1.794245 3.233852 18 O 5.360242 4.463622 3.860558 3.683629 1.411074 19 O 7.052854 5.533952 3.774345 2.710853 1.414494 16 17 18 19 16 H 0.000000 17 H 3.789189 0.000000 18 O 3.683626 3.860306 0.000000 19 O 2.710967 3.773951 2.618529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868693 0.6832521 0.6431673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2213598044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233422428312E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283072 0.000189070 -0.000688410 2 6 -0.000283423 -0.000189521 -0.000689014 3 6 -0.000256205 0.000007804 0.000091115 4 6 -0.000065012 -0.000029878 0.000402182 5 6 -0.000065019 0.000029999 0.000401711 6 6 -0.000255840 -0.000008005 0.000090916 7 6 -0.003279307 0.001468946 -0.004800543 8 6 -0.003280812 -0.001468913 -0.004803251 9 1 -0.000015278 0.000001030 0.000037025 10 1 0.000012682 0.000003051 0.000072460 11 1 0.000012659 -0.000003020 0.000072344 12 1 -0.000015235 -0.000001050 0.000036970 13 1 -0.000523195 0.000118414 -0.000805599 14 1 -0.000102909 -0.000057340 -0.000052323 15 16 0.007688492 0.000001500 0.008932456 16 1 -0.000102869 0.000057314 -0.000052278 17 1 -0.000523399 -0.000118326 -0.000805940 18 8 0.000455805 -0.000001039 0.002746372 19 8 0.000881936 -0.000000034 -0.000186194 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932456 RMS 0.001977937 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 = 0.006031108 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95404 # 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 -0.696184 0.742599 -0.680549 2 6 0 -0.696075 -0.742338 -0.680759 3 6 0 -1.853306 -1.415974 -0.072777 4 6 0 -2.896263 -0.728497 0.433083 5 6 0 -2.896384 0.728112 0.433265 6 6 0 -1.853540 1.415890 -0.072418 7 6 0 0.344512 1.472866 -1.133240 8 6 0 0.344711 -1.472326 -1.133697 9 1 0 -1.833666 -2.506230 -0.066893 10 1 0 -3.762625 -1.230116 0.862957 11 1 0 -3.762831 1.229479 0.863261 12 1 0 -1.834082 2.506147 -0.066264 13 1 0 0.398328 2.547352 -1.010335 14 1 0 1.150351 -1.096137 -1.752272 15 16 0 1.844574 -0.000034 0.436922 16 1 0 1.150263 1.096962 -1.751839 17 1 0 0.398695 -2.546838 -1.011087 18 8 0 1.376974 -0.000267 1.767074 19 8 0 3.100350 0.000047 -0.211640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484937 0.000000 3 C 2.523442 1.470582 0.000000 4 C 2.871350 2.466103 1.347694 0.000000 5 C 2.466105 2.871347 2.437457 1.456609 0.000000 6 C 1.470584 2.523440 2.831864 2.437457 1.347694 7 C 1.349543 2.488913 3.781585 4.219240 3.675868 8 C 2.488915 1.349545 2.441313 3.675867 4.219242 9 H 3.496473 2.186838 1.090448 2.130592 3.441002 10 H 3.959429 3.467667 2.134394 1.089493 2.183956 11 H 3.467669 3.959426 3.394241 2.183956 1.089493 12 H 2.186838 3.496472 3.922174 3.441002 2.130592 13 H 2.136316 3.482585 4.653689 4.865076 4.030973 14 H 2.817664 2.163932 3.456148 4.613678 4.947780 15 S 2.873272 2.873173 3.992367 4.796479 4.796550 16 H 2.163932 2.817659 4.260930 4.947783 4.613684 17 H 3.482587 2.136319 2.689013 4.030973 4.865080 18 O 3.292521 3.292428 3.977937 4.535461 4.535545 19 O 3.896784 3.896672 5.153942 6.075016 6.075097 6 7 8 9 10 6 C 0.000000 7 C 2.441315 0.000000 8 C 3.781589 2.945192 0.000000 9 H 3.922174 4.659909 2.636732 0.000000 10 H 3.394242 5.306551 4.573347 2.492783 0.000000 11 H 2.134394 4.573349 5.306553 4.306087 2.459595 12 H 1.090448 2.636737 4.659915 5.012377 4.306087 13 H 2.689015 1.082831 4.021928 5.604513 5.923851 14 H 4.260933 2.762671 1.083147 3.705836 5.567289 15 S 3.992532 2.623933 2.623753 4.479319 5.756325 16 H 3.456154 1.083145 2.762654 4.972511 6.032323 17 H 4.653695 4.021924 1.082831 2.424168 4.749988 18 O 3.978121 3.412905 3.412770 4.466709 5.361476 19 O 5.154126 3.257788 3.257548 5.535964 7.054678 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 4.749989 2.424175 0.000000 14 H 6.032318 4.972516 3.793550 0.000000 15 S 5.756427 4.479581 3.267316 2.544791 0.000000 16 H 5.567297 3.705844 1.794119 2.193100 2.544827 17 H 5.923855 5.604520 5.094190 1.794122 3.267034 18 O 5.361599 4.467004 3.893856 3.692978 1.409948 19 O 7.054798 5.536271 3.798368 2.716185 1.413367 16 17 18 19 16 H 0.000000 17 H 3.793527 0.000000 18 O 3.692975 3.893614 0.000000 19 O 2.716298 3.797984 2.623993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731608 0.6806282 0.6418479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9089189521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318218411616E-02 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374641 0.000148073 -0.000750338 2 6 -0.000374945 -0.000148421 -0.000750855 3 6 -0.000254526 0.000016882 0.000058714 4 6 -0.000056609 -0.000020254 0.000426447 5 6 -0.000056622 0.000020338 0.000426050 6 6 -0.000254236 -0.000017046 0.000058537 7 6 -0.003019338 0.001119137 -0.004527105 8 6 -0.003020640 -0.001118940 -0.004529362 9 1 -0.000013837 0.000001991 0.000032349 10 1 0.000015518 0.000002170 0.000076825 11 1 0.000015497 -0.000002147 0.000076728 12 1 -0.000013803 -0.000002009 0.000032300 13 1 -0.000469086 0.000079972 -0.000743544 14 1 -0.000115688 -0.000035391 -0.000091179 15 16 0.007086872 0.000001179 0.008363624 16 1 -0.000115648 0.000035381 -0.000091140 17 1 -0.000469270 -0.000079871 -0.000743837 18 8 0.000661107 -0.000000987 0.002696145 19 8 0.000829894 -0.000000059 -0.000020360 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363624 RMS 0.001844400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005661196 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.19830 # 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 -0.697578 0.743023 -0.683162 2 6 0 -0.697470 -0.742763 -0.683373 3 6 0 -1.854225 -1.415907 -0.072595 4 6 0 -2.896393 -0.728610 0.434532 5 6 0 -2.896514 0.728225 0.434713 6 6 0 -1.854458 1.415822 -0.072236 7 6 0 0.334770 1.476007 -1.147932 8 6 0 0.334965 -1.475467 -1.148396 9 1 0 -1.834208 -2.506164 -0.065707 10 1 0 -3.761971 -1.230067 0.866110 11 1 0 -3.762178 1.229432 0.866410 12 1 0 -1.834623 2.506081 -0.065080 13 1 0 0.381081 2.552140 -1.038235 14 1 0 1.146593 -1.096212 -1.756702 15 16 0 1.853049 -0.000032 0.447043 16 1 0 1.146506 1.097037 -1.756268 17 1 0 0.381442 -2.551623 -1.038998 18 8 0 1.378884 -0.000270 1.773768 19 8 0 3.102417 0.000047 -0.211511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485786 0.000000 3 C 2.524204 1.471141 0.000000 4 C 2.872234 2.466815 1.347467 0.000000 5 C 2.466816 2.872232 2.437423 1.456835 0.000000 6 C 1.471142 2.524203 2.831730 2.437423 1.347467 7 C 1.348710 2.490839 3.783018 4.219590 3.674934 8 C 2.490841 1.348712 2.439970 3.674933 4.219592 9 H 3.497198 2.187068 1.090462 2.130299 3.440957 10 H 3.960282 3.468361 2.134290 1.089470 2.184040 11 H 3.468363 3.960280 3.394087 2.184039 1.089470 12 H 2.187069 3.497198 3.922044 3.440958 2.130299 13 H 2.135997 3.485052 4.655583 4.865613 4.029748 14 H 2.817133 2.162760 3.455913 4.613283 4.947483 15 S 2.887074 2.886977 4.002326 4.805017 4.805087 16 H 2.162759 2.817129 4.260755 4.947486 4.613288 17 H 3.485053 2.136000 2.687377 4.029748 4.865617 18 O 3.301618 3.301527 3.983225 4.538946 4.539031 19 O 3.900568 3.900456 5.156794 6.077338 6.077419 6 7 8 9 10 6 C 0.000000 7 C 2.439972 0.000000 8 C 3.783021 2.951475 0.000000 9 H 3.922044 4.661906 2.634362 0.000000 10 H 3.394088 5.306834 4.572017 2.492584 0.000000 11 H 2.134290 4.572019 5.306836 4.305878 2.459499 12 H 1.090462 2.634366 4.661911 5.012245 4.305878 13 H 2.687378 1.082700 4.029377 5.607116 5.924229 14 H 4.260757 2.765135 1.082872 3.705753 5.566962 15 S 4.002487 2.651002 2.650833 4.487703 5.763424 16 H 3.455918 1.082870 2.765120 4.972496 6.032033 17 H 4.655588 4.029374 1.082700 2.420427 4.748033 18 O 3.983409 3.435971 3.435843 4.470698 5.363267 19 O 5.156978 3.273410 3.273177 5.538287 7.056505 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.748033 2.420433 0.000000 14 H 6.032029 4.972499 3.796403 0.000000 15 S 5.763525 4.487962 3.299443 2.560700 0.000000 16 H 5.566969 3.705759 1.794093 2.193249 2.560732 17 H 5.924233 5.607123 5.103763 1.794096 3.299176 18 O 5.363393 4.470994 3.926546 3.703953 1.408912 19 O 7.056625 5.538593 3.821298 2.722985 1.412308 16 17 18 19 16 H 0.000000 17 H 3.796383 0.000000 18 O 3.703949 3.926315 0.000000 19 O 2.723096 3.820924 2.629049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596987 0.6779169 0.6405564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5976420682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396747824476E-02 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459775 0.000114853 -0.000812271 2 6 -0.000460041 -0.000115102 -0.000812709 3 6 -0.000254057 0.000018421 0.000025113 4 6 -0.000042490 -0.000013747 0.000447820 5 6 -0.000042511 0.000013793 0.000447485 6 6 -0.000253834 -0.000018547 0.000024966 7 6 -0.002746680 0.000799307 -0.004216038 8 6 -0.002747804 -0.000798990 -0.004217879 9 1 -0.000012911 0.000002299 0.000027124 10 1 0.000018551 0.000001627 0.000080864 11 1 0.000018531 -0.000001612 0.000080784 12 1 -0.000012886 -0.000002313 0.000027082 13 1 -0.000410754 0.000047032 -0.000673558 14 1 -0.000124059 -0.000013162 -0.000121425 15 16 0.006431784 0.000000927 0.007726085 16 1 -0.000124019 0.000013165 -0.000121395 17 1 -0.000410916 -0.000046925 -0.000673803 18 8 0.000856081 -0.000000940 0.002622087 19 8 0.000777791 -0.000000088 0.000139666 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726085 RMS 0.001700679 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 = 0.005332340 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44254 # 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 -0.699412 0.743356 -0.686218 2 6 0 -0.699305 -0.743097 -0.686431 3 6 0 -1.855216 -1.415842 -0.072529 4 6 0 -2.896481 -0.728701 0.436187 5 6 0 -2.896602 0.728317 0.436366 6 6 0 -1.855448 1.415757 -0.072171 7 6 0 0.325198 1.478354 -1.162771 8 6 0 0.325389 -1.477813 -1.163241 9 1 0 -1.834776 -2.506092 -0.064651 10 1 0 -3.761127 -1.230030 0.869719 11 1 0 -3.761335 1.229395 0.870016 12 1 0 -1.835190 2.506008 -0.064026 13 1 0 0.364794 2.555820 -1.065611 14 1 0 1.141978 -1.095530 -1.762518 15 16 0 1.861369 -0.000031 0.457172 16 1 0 1.141892 1.096356 -1.762083 17 1 0 0.365149 -2.555301 -1.066384 18 8 0 1.381479 -0.000272 1.780830 19 8 0 3.104528 0.000047 -0.210947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486452 0.000000 3 C 2.524804 1.471595 0.000000 4 C 2.872953 2.467400 1.347288 0.000000 5 C 2.467401 2.872951 2.437392 1.457019 0.000000 6 C 1.471596 2.524803 2.831598 2.437392 1.347288 7 C 1.348017 2.492258 3.784073 4.219832 3.674207 8 C 2.492260 1.348019 2.438962 3.674206 4.219833 9 H 3.497757 2.187249 1.090470 2.130064 3.440915 10 H 3.960972 3.468928 2.134210 1.089447 2.184107 11 H 3.468930 3.960969 3.393959 2.184107 1.089447 12 H 2.187249 3.497757 3.921910 3.440915 2.130064 13 H 2.135767 3.486967 4.657119 4.866148 4.028946 14 H 2.816139 2.161596 3.455696 4.612810 4.946882 15 S 2.901304 2.901211 4.012245 4.813371 4.813441 16 H 2.161595 2.816135 4.260093 4.946886 4.612815 17 H 3.486968 2.135769 2.686286 4.028947 4.866151 18 O 3.312011 3.311922 3.989357 4.543085 4.543171 19 O 3.904913 3.904803 5.159744 6.079635 6.079716 6 7 8 9 10 6 C 0.000000 7 C 2.438963 0.000000 8 C 3.784076 2.956168 0.000000 9 H 3.921910 4.663386 2.632598 0.000000 10 H 3.393959 5.307016 4.570989 2.492430 0.000000 11 H 2.134210 4.570991 5.307017 4.305705 2.459426 12 H 1.090470 2.632601 4.663390 5.012100 4.305705 13 H 2.686287 1.082562 4.035007 5.609187 5.924643 14 H 4.260093 2.766172 1.082631 3.705874 5.566615 15 S 4.012404 2.677622 2.677464 4.496013 5.770230 16 H 3.455700 1.082629 2.766159 4.971867 6.031422 17 H 4.657124 4.035004 1.082562 2.417759 4.746682 18 O 3.989542 3.459314 3.459192 4.475403 5.365522 19 O 5.159927 3.288774 3.288547 5.540655 7.058197 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 H 4.746682 2.417764 0.000000 14 H 6.031417 4.971869 3.797638 0.000000 15 S 5.770332 4.496268 3.330313 2.577725 0.000000 16 H 5.566622 3.705878 1.794154 2.191886 2.577752 17 H 5.924646 5.609194 5.111121 1.794156 3.330061 18 O 5.365650 4.475700 3.958470 3.716486 1.407965 19 O 7.058318 5.540960 3.842990 2.731165 1.411321 16 17 18 19 16 H 0.000000 17 H 3.797621 0.000000 18 O 3.716481 3.958248 0.000000 19 O 2.731274 3.842625 2.633643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464699 0.6751218 0.6392913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2874125965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468841169118E-02 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534330 0.000088646 -0.000869650 2 6 -0.000534555 -0.000088796 -0.000870018 3 6 -0.000255112 0.000014891 -0.000010659 4 6 -0.000023576 -0.000009708 0.000466572 5 6 -0.000023603 0.000009720 0.000466296 6 6 -0.000254942 -0.000014985 -0.000010777 7 6 -0.002475122 0.000523223 -0.003885032 8 6 -0.002476089 -0.000522826 -0.003886503 9 1 -0.000012608 0.000002140 0.000021262 10 1 0.000021802 0.000001364 0.000084604 11 1 0.000021783 -0.000001355 0.000084536 12 1 -0.000012591 -0.000002151 0.000021227 13 1 -0.000352670 0.000020817 -0.000600784 14 1 -0.000128274 0.000007149 -0.000143133 15 16 0.005758861 0.000000738 0.007057242 16 1 -0.000128237 -0.000007136 -0.000143112 17 1 -0.000352812 -0.000020709 -0.000600984 18 8 0.001033679 -0.000000901 0.002531784 19 8 0.000728395 -0.000000120 0.000287128 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057242 RMS 0.001554806 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 = 0.004996033 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.68679 # 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 -0.701708 0.743613 -0.689776 2 6 0 -0.701602 -0.743354 -0.689989 3 6 0 -1.856298 -1.415794 -0.072611 4 6 0 -2.896502 -0.728778 0.438074 5 6 0 -2.896623 0.728394 0.438253 6 6 0 -1.856529 1.415708 -0.072254 7 6 0 0.315811 1.479940 -1.177699 8 6 0 0.315998 -1.479397 -1.178175 9 1 0 -1.835403 -2.506028 -0.063786 10 1 0 -3.760054 -1.229998 0.873851 11 1 0 -3.760263 1.229363 0.874146 12 1 0 -1.835816 2.505944 -0.063162 13 1 0 0.349591 2.558452 -1.092254 14 1 0 1.136583 -1.094057 -1.769613 15 16 0 1.869481 -0.000030 0.467266 16 1 0 1.136498 1.094885 -1.769177 17 1 0 0.349940 -2.557929 -1.093037 18 8 0 1.384825 -0.000275 1.788277 19 8 0 3.106695 0.000046 -0.209911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486967 0.000000 3 C 2.525274 1.471956 0.000000 4 C 2.873517 2.467858 1.347150 0.000000 5 C 2.467860 2.873515 2.437375 1.457172 0.000000 6 C 1.471957 2.525273 2.831502 2.437375 1.347150 7 C 1.347439 2.493196 3.784779 4.219965 3.673670 8 C 2.493197 1.347440 2.438276 3.673669 4.219966 9 H 3.498185 2.187386 1.090471 2.129886 3.440889 10 H 3.961509 3.469373 2.134150 1.089425 2.184161 11 H 3.469375 3.961507 3.393859 2.184161 1.089425 12 H 2.187386 3.498184 3.921803 3.440889 2.129885 13 H 2.135617 3.488373 4.658353 4.866714 4.028581 14 H 2.814675 2.160440 3.455527 4.612275 4.945983 15 S 2.915950 2.915860 4.022099 4.821464 4.821534 16 H 2.160440 2.814672 4.258952 4.945987 4.612280 17 H 3.488375 2.135619 2.685745 4.028582 4.866717 18 O 3.323813 3.323725 3.996433 4.547914 4.548001 19 O 3.909872 3.909763 5.162825 6.081895 6.081976 6 7 8 9 10 6 C 0.000000 7 C 2.438277 0.000000 8 C 3.784781 2.959337 0.000000 9 H 3.921803 4.664383 2.631418 0.000000 10 H 3.393860 5.307099 4.570253 2.492328 0.000000 11 H 2.134151 4.570255 5.307099 4.305572 2.459361 12 H 1.090471 2.631421 4.664387 5.011973 4.305572 13 H 2.685746 1.082419 4.038903 5.610785 5.925125 14 H 4.258952 2.765771 1.082426 3.706239 5.566277 15 S 4.022257 2.703722 2.703574 4.504244 5.776660 16 H 3.455530 1.082424 2.765760 4.970627 6.030498 17 H 4.658357 4.038900 1.082419 2.416149 4.745956 18 O 3.996618 3.482936 3.482819 4.480938 5.368256 19 O 5.163007 3.303897 3.303677 5.543113 7.059731 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 4.745957 2.416152 0.000000 14 H 6.030492 4.970628 3.797235 0.000000 15 S 5.776761 4.504497 3.359762 2.595700 0.000000 16 H 5.566283 3.706242 1.794290 2.188942 2.595723 17 H 5.925129 5.610791 5.116381 1.794292 3.359523 18 O 5.368386 4.481238 3.989518 3.730491 1.407111 19 O 7.059852 5.543418 3.863366 2.740634 1.410414 16 17 18 19 16 H 0.000000 17 H 3.797221 0.000000 18 O 3.730485 3.989304 0.000000 19 O 2.740740 3.863010 2.637726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334583 0.6722498 0.6380504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9780479760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534633555066E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594890 0.000068302 -0.000918153 2 6 -0.000595082 -0.000068373 -0.000918454 3 6 -0.000257522 0.000008875 -0.000048999 4 6 -0.000001073 -0.000007445 0.000482618 5 6 -0.000001108 0.000007428 0.000482391 6 6 -0.000257399 -0.000008935 -0.000049081 7 6 -0.002214856 0.000298703 -0.003548238 8 6 -0.002215674 -0.000298254 -0.003549385 9 1 -0.000012985 0.000001710 0.000014694 10 1 0.000025238 0.000001302 0.000087938 11 1 0.000025220 -0.000001300 0.000087882 12 1 -0.000012974 -0.000001717 0.000014667 13 1 -0.000298239 0.000001541 -0.000529233 14 1 -0.000128847 0.000023841 -0.000156769 15 16 0.005095750 0.000000597 0.006386509 16 1 -0.000128810 -0.000023823 -0.000156756 17 1 -0.000298360 -0.000001435 -0.000529393 18 8 0.001188627 -0.000000866 0.002430688 19 8 0.000682984 -0.000000153 0.000417074 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386509 RMS 0.001412620 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 = 0.004633001 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93102 # 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 -0.704471 0.743809 -0.693873 2 6 0 -0.704366 -0.743550 -0.694088 3 6 0 -1.857490 -1.415772 -0.072881 4 6 0 -2.896427 -0.728844 0.440217 5 6 0 -2.896548 0.728460 0.440395 6 6 0 -1.857721 1.415687 -0.072525 7 6 0 0.306619 1.480832 -1.192647 8 6 0 0.306803 -1.480287 -1.193127 9 1 0 -1.836133 -2.505986 -0.063194 10 1 0 -3.758709 -1.229965 0.878567 11 1 0 -3.758919 1.229330 0.878859 12 1 0 -1.836545 2.505901 -0.062571 13 1 0 0.335528 2.560138 -1.117989 14 1 0 1.130503 -1.091832 -1.777846 15 16 0 1.877331 -0.000029 0.477276 16 1 0 1.130419 1.092661 -1.777410 17 1 0 0.335872 -2.559610 -1.118779 18 8 0 1.388975 -0.000278 1.796116 19 8 0 3.108932 0.000046 -0.208375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487358 0.000000 3 C 2.525643 1.472235 0.000000 4 C 2.873941 2.468197 1.347045 0.000000 5 C 2.468198 2.873939 2.437381 1.457304 0.000000 6 C 1.472236 2.525642 2.831459 2.437381 1.347045 7 C 1.346953 2.493697 3.785176 4.220002 3.673305 8 C 2.493699 1.346954 2.437884 3.673304 4.220002 9 H 3.498511 2.187488 1.090466 2.129761 3.440890 10 H 3.961909 3.469706 2.134107 1.089405 2.184203 11 H 3.469707 3.961907 3.393789 2.184203 1.089405 12 H 2.187488 3.498510 3.921743 3.440890 2.129760 13 H 2.135538 3.489330 4.659339 4.867334 4.028638 14 H 2.812775 2.159300 3.455423 4.611695 4.944815 15 S 2.930971 2.930883 4.031860 4.829215 4.829284 16 H 2.159299 2.812773 4.257377 4.944820 4.611699 17 H 3.489331 2.135540 2.685722 4.028638 4.867337 18 O 3.337098 3.337011 4.004537 4.553454 4.553543 19 O 3.915474 3.915366 5.166067 6.084102 6.084183 6 7 8 9 10 6 C 0.000000 7 C 2.437885 0.000000 8 C 3.785179 2.961119 0.000000 9 H 3.921743 4.664951 2.630776 0.000000 10 H 3.393789 5.307094 4.569789 2.492277 0.000000 11 H 2.134107 4.569790 5.307094 4.305479 2.459295 12 H 1.090466 2.630778 4.664954 5.011887 4.305479 13 H 2.685722 1.082271 4.041225 5.611979 5.925698 14 H 4.257376 2.764027 1.082254 3.706857 5.565969 15 S 4.032015 2.729236 2.729096 4.512399 5.782623 16 H 3.455425 1.082253 2.764017 4.968825 6.029294 17 H 4.659343 4.041223 1.082271 2.415520 4.745834 18 O 4.004723 3.506834 3.506722 4.487419 5.371469 19 O 5.166250 3.318807 3.318591 5.545714 7.061081 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 4.745834 2.415522 0.000000 14 H 6.029288 4.968825 3.795297 0.000000 15 S 5.782725 4.512649 3.387696 2.614452 0.000000 16 H 5.565974 3.706858 1.794485 2.184493 2.614471 17 H 5.925701 5.611985 5.119748 1.794486 3.387468 18 O 5.371602 4.487720 4.019638 3.745865 1.406354 19 O 7.061203 5.546018 3.882427 2.751294 1.409595 16 17 18 19 16 H 0.000000 17 H 3.795285 0.000000 18 O 3.745858 4.019430 0.000000 19 O 2.751398 3.882079 2.641257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206445 0.6693109 0.6368306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6693138399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594459980005E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639231 0.000052711 -0.000954393 2 6 -0.000639389 -0.000052706 -0.000954640 3 6 -0.000260856 0.000002579 -0.000089336 4 6 0.000023637 -0.000006392 0.000495466 5 6 0.000023600 0.000006351 0.000495287 6 6 -0.000260771 -0.000002610 -0.000089389 7 6 -0.001973032 0.000128002 -0.003216850 8 6 -0.001973716 -0.000127527 -0.003217724 9 1 -0.000014020 0.000001180 0.000007472 10 1 0.000028766 0.000001368 0.000090666 11 1 0.000028749 -0.000001371 0.000090621 12 1 -0.000014014 -0.000001183 0.000007452 13 1 -0.000249727 -0.000011351 -0.000461758 14 1 -0.000126381 0.000035891 -0.000163265 15 16 0.004463407 0.000000498 0.005736657 16 1 -0.000126348 -0.000035868 -0.000163260 17 1 -0.000249829 0.000011451 -0.000461882 18 8 0.001317410 -0.000000837 0.002322681 19 8 0.000641746 -0.000000185 0.000526195 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736657 RMS 0.001278160 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 = 0.004246310 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17526 # 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 -0.707690 0.743956 -0.698528 2 6 0 -0.707585 -0.743696 -0.698744 3 6 0 -1.858809 -1.415782 -0.073383 4 6 0 -2.896231 -0.728902 0.442635 5 6 0 -2.896353 0.728518 0.442812 6 6 0 -1.859039 1.415696 -0.073026 7 6 0 0.297629 1.481129 -1.207538 8 6 0 0.297810 -1.480581 -1.208022 9 1 0 -1.837013 -2.505970 -0.062971 10 1 0 -3.757052 -1.229929 0.883913 11 1 0 -3.757263 1.229293 0.884202 12 1 0 -1.837425 2.505885 -0.062349 13 1 0 0.322586 2.561017 -1.142677 14 1 0 1.123848 -1.088964 -1.787046 15 16 0 1.884871 -0.000028 0.487154 16 1 0 1.123766 1.089795 -1.786610 17 1 0 0.322925 -2.560485 -1.143474 18 8 0 1.393967 -0.000281 1.804346 19 8 0 3.111247 0.000045 -0.206324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487652 0.000000 3 C 2.525935 1.472445 0.000000 4 C 2.874244 2.468428 1.346968 0.000000 5 C 2.468429 2.874243 2.437412 1.457420 0.000000 6 C 1.472445 2.525935 2.831478 2.437412 1.346968 7 C 1.346544 2.493827 3.785317 4.219958 3.673091 8 C 2.493828 1.346545 2.437747 3.673090 4.219958 9 H 3.498760 2.187561 1.090455 2.129683 3.440920 10 H 3.962190 3.469939 2.134077 1.089388 2.184236 11 H 3.469940 3.962189 3.393747 2.184236 1.089388 12 H 2.187561 3.498760 3.921741 3.440920 2.129683 13 H 2.135520 3.489908 4.660129 4.868014 4.029069 14 H 2.810516 2.158184 3.455387 4.611091 4.943433 15 S 2.946307 2.946222 4.041498 4.836546 4.836616 16 H 2.158184 2.810514 4.255446 4.943437 4.611095 17 H 3.489909 2.135522 2.686150 4.029069 4.868017 18 O 3.351899 3.351812 4.013734 4.559709 4.559799 19 O 3.921727 3.921621 5.169497 6.086239 6.086321 6 7 8 9 10 6 C 0.000000 7 C 2.437748 0.000000 8 C 3.785319 2.961710 0.000000 9 H 3.921741 4.665157 2.630596 0.000000 10 H 3.393747 5.307018 4.569565 2.492272 0.000000 11 H 2.134077 4.569567 5.307018 4.305425 2.459222 12 H 1.090455 2.630597 4.665159 5.011855 4.305425 13 H 2.686150 1.082122 4.042202 5.612841 5.926363 14 H 4.255444 2.761132 1.082115 3.707700 5.565706 15 S 4.041651 2.754114 2.753982 4.520487 5.788037 16 H 3.455388 1.082113 2.761124 4.966555 6.027869 17 H 4.660133 4.042200 1.082122 2.415738 4.746250 18 O 4.013921 3.531002 3.530893 4.494950 5.375149 19 O 5.169679 3.333539 3.333329 5.548508 7.062223 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 4.746250 2.415740 0.000000 14 H 6.027863 4.966555 3.792044 0.000000 15 S 5.788139 4.520735 3.414094 2.633804 0.000000 16 H 5.565711 3.707700 1.794723 2.178760 2.633819 17 H 5.926366 5.612846 5.121501 1.794724 3.413878 18 O 5.375284 4.495254 4.048833 3.762485 1.405697 19 O 7.062346 5.548813 3.900252 2.763038 1.408868 16 17 18 19 16 H 0.000000 17 H 3.792033 0.000000 18 O 3.762478 4.048631 0.000000 19 O 2.763140 3.899911 2.644210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080058 0.6663179 0.6356281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3609331576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648770614117E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666655 0.000040855 -0.000976374 2 6 -0.000666783 -0.000040790 -0.000976571 3 6 -0.000264471 -0.000002446 -0.000130182 4 6 0.000049083 -0.000006123 0.000504303 5 6 0.000049044 0.000006067 0.000504167 6 6 -0.000264417 0.000002443 -0.000130209 7 6 -0.001753947 0.000008383 -0.002899437 8 6 -0.001754510 -0.000007901 -0.002900084 9 1 -0.000015600 0.000000676 -0.000000169 10 1 0.000032249 0.000001503 0.000092555 11 1 0.000032234 -0.000001509 0.000092521 12 1 -0.000015597 -0.000000677 -0.000000182 13 1 -0.000208296 -0.000018876 -0.000400142 14 1 -0.000121613 0.000043014 -0.000163869 15 16 0.003876903 0.000000432 0.005124596 16 1 -0.000121585 -0.000042989 -0.000163869 17 1 -0.000208379 0.000018967 -0.000400236 18 8 0.001418237 -0.000000812 0.002210483 19 8 0.000604104 -0.000000216 0.000612699 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124596 RMS 0.001153962 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 = 0.003855617 at pt 47 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41950 # 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 -0.711332 0.744065 -0.703738 2 6 0 -0.711228 -0.743805 -0.703955 3 6 0 -1.860268 -1.415821 -0.074157 4 6 0 -2.895891 -0.728955 0.445337 5 6 0 -2.896012 0.728570 0.445514 6 6 0 -1.860498 1.415735 -0.073801 7 6 0 0.288838 1.480953 -1.222296 8 6 0 0.289017 -1.480403 -1.222783 9 1 0 -1.838094 -2.505982 -0.063212 10 1 0 -3.755050 -1.229888 0.889911 11 1 0 -3.755261 1.229252 0.890198 12 1 0 -1.838506 2.505897 -0.062591 13 1 0 0.310681 2.561252 -1.166228 14 1 0 1.116735 -1.085619 -1.797029 15 16 0 1.892061 -0.000028 0.496859 16 1 0 1.116654 1.086452 -1.796593 17 1 0 0.311015 -2.560715 -1.167030 18 8 0 1.399814 -0.000284 1.812956 19 8 0 3.113645 0.000044 -0.203760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487869 0.000000 3 C 2.526169 1.472597 0.000000 4 C 2.874449 2.468571 1.346913 0.000000 5 C 2.468572 2.874448 2.437465 1.457525 0.000000 6 C 1.472598 2.526168 2.831556 2.437465 1.346913 7 C 1.346197 2.493663 3.785258 4.219857 3.673002 8 C 2.493664 1.346198 2.437814 3.673001 4.219856 9 H 3.498952 2.187612 1.090442 2.129644 3.440977 10 H 3.962377 3.470092 2.134057 1.089374 2.184261 11 H 3.470093 3.962375 3.393728 2.184260 1.089374 12 H 2.187611 3.498952 3.921795 3.440977 2.129644 13 H 2.135551 3.490186 4.660767 4.868748 4.029804 14 H 2.807999 2.157104 3.455411 4.610486 4.941905 15 S 2.961886 2.961803 4.050988 4.843395 4.843464 16 H 2.157103 2.807998 4.253260 4.941909 4.610490 17 H 3.490187 2.135553 2.686936 4.029804 4.868750 18 O 3.368196 3.368110 4.024062 4.566664 4.566755 19 O 3.928612 3.928506 5.173130 6.088291 6.088373 6 7 8 9 10 6 C 0.000000 7 C 2.437814 0.000000 8 C 3.785259 2.961356 0.000000 9 H 3.921795 4.665079 2.630782 0.000000 10 H 3.393728 5.306893 4.569542 2.492305 0.000000 11 H 2.134057 4.569543 5.306892 4.305403 2.459140 12 H 1.090442 2.630783 4.665081 5.011879 4.305403 13 H 2.686936 1.081974 4.042109 5.613442 5.927109 14 H 4.253258 2.757358 1.082003 3.708714 5.565497 15 S 4.051140 2.778331 2.778207 4.528525 5.792833 16 H 3.455412 1.082001 2.757351 4.963942 6.026296 17 H 4.660770 4.042107 1.081974 2.416626 4.747104 18 O 4.024251 3.555430 3.555325 4.503618 5.379272 19 O 5.173312 3.348140 3.347933 5.551543 7.063131 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 4.747104 2.416626 0.000000 14 H 6.026290 4.963941 3.787783 0.000000 15 S 5.792935 4.528772 3.439008 2.653594 0.000000 16 H 5.565501 3.708714 1.794990 2.172071 2.653605 17 H 5.927111 5.613447 5.121968 1.794991 3.438802 18 O 5.379409 4.503924 4.077158 3.780221 1.405139 19 O 7.063255 5.551848 3.916981 2.775756 1.408237 16 17 18 19 16 H 0.000000 17 H 3.787774 0.000000 18 O 3.780214 4.076961 0.000000 19 O 2.775855 3.916645 2.646574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7955184 0.6632848 0.6344382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0526229390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698066721850E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678033 0.000031867 -0.000983566 2 6 -0.000678131 -0.000031751 -0.000983718 3 6 -0.000267643 -0.000005420 -0.000169336 4 6 0.000073787 -0.000006355 0.000508169 5 6 0.000073750 0.000006288 0.000508069 6 6 -0.000267612 0.000005439 -0.000169341 7 6 -0.001559421 -0.000066831 -0.002602166 8 6 -0.001559873 0.000067305 -0.002602630 9 1 -0.000017527 0.000000282 -0.000007827 10 1 0.000035522 0.000001663 0.000093389 11 1 0.000035508 -0.000001672 0.000093364 12 1 -0.000017527 -0.000000280 -0.000007836 13 1 -0.000174130 -0.000022246 -0.000345264 14 1 -0.000115248 0.000045621 -0.000160017 15 16 0.003346050 0.000000392 0.004561867 16 1 -0.000115224 -0.000045593 -0.000160021 17 1 -0.000174197 0.000022328 -0.000345333 18 8 0.001490878 -0.000000790 0.002096068 19 8 0.000569070 -0.000000245 0.000676129 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561867 RMS 0.001041341 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 = 0.003484470 at pt 47 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66374 # 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 -0.715356 0.744145 -0.709479 2 6 0 -0.715252 -0.743884 -0.709696 3 6 0 -1.861874 -1.415882 -0.075237 4 6 0 -2.895388 -0.729002 0.448324 5 6 0 -2.895510 0.728617 0.448500 6 6 0 -1.862104 1.415797 -0.074880 7 6 0 0.280236 1.480436 -1.236857 8 6 0 0.280412 -1.479883 -1.237346 9 1 0 -1.839418 -2.506019 -0.064002 10 1 0 -3.752682 -1.229845 0.896557 11 1 0 -3.752893 1.229208 0.896843 12 1 0 -1.839830 2.505934 -0.063381 13 1 0 0.299682 2.561014 -1.188594 14 1 0 1.109277 -1.081990 -1.807609 15 16 0 1.898876 -0.000027 0.506360 16 1 0 1.109197 1.082825 -1.807175 17 1 0 0.300013 -2.560472 -1.189401 18 8 0 1.406510 -0.000288 1.821924 19 8 0 3.116123 0.000043 -0.200703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488029 0.000000 3 C 2.526358 1.472706 0.000000 4 C 2.874580 2.468648 1.346875 0.000000 5 C 2.468649 2.874579 2.437536 1.457619 0.000000 6 C 1.472706 2.526357 2.831679 2.437536 1.346875 7 C 1.345903 2.493290 3.785057 4.219720 3.673012 8 C 2.493290 1.345903 2.438029 3.673011 4.219719 9 H 3.499103 2.187644 1.090426 2.129633 3.441055 10 H 3.962491 3.470185 2.134045 1.089362 2.184279 11 H 3.470186 3.962490 3.393729 2.184279 1.089362 12 H 2.187644 3.499103 3.921897 3.441055 2.129633 13 H 2.135618 3.490241 4.661286 4.869515 4.030757 14 H 2.805342 2.156069 3.455479 4.609900 4.940308 15 S 2.977627 2.977547 4.060313 4.849715 4.849784 16 H 2.156069 2.805342 4.250931 4.940313 4.609903 17 H 3.490243 2.135620 2.687974 4.030758 4.869517 18 O 3.385926 3.385840 4.035525 4.574290 4.574382 19 O 3.936086 3.935980 5.176972 6.090239 6.090321 6 7 8 9 10 6 C 0.000000 7 C 2.438029 0.000000 8 C 3.785058 2.960319 0.000000 9 H 3.921896 4.664798 2.631230 0.000000 10 H 3.393729 5.306741 4.569673 2.492363 0.000000 11 H 2.134045 4.569674 5.306740 4.305407 2.459053 12 H 1.090426 2.631230 4.664800 5.011953 4.305407 13 H 2.687973 1.081830 4.041237 5.613847 5.927910 14 H 4.250928 2.753016 1.081913 3.709828 5.565341 15 S 4.060463 2.801887 2.801769 4.536535 5.796966 16 H 3.455480 1.081912 2.753010 4.961127 6.024656 17 H 4.661289 4.041235 1.081830 2.417985 4.748276 18 O 4.035715 3.580108 3.580005 4.513475 5.383807 19 O 5.177155 3.362653 3.362450 5.554856 7.063787 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 4.748276 2.417985 0.000000 14 H 6.024650 4.961126 3.782869 0.000000 15 S 5.797067 4.536780 3.462545 2.673680 0.000000 16 H 5.565345 3.709827 1.795271 2.164816 2.673688 17 H 5.927912 5.613851 5.121486 1.795271 3.462347 18 O 5.383946 4.513784 4.104699 3.798939 1.404682 19 O 7.063911 5.555162 3.932790 2.789333 1.407704 16 17 18 19 16 H 0.000000 17 H 3.782862 0.000000 18 O 3.798932 4.104505 0.000000 19 O 2.789430 3.932460 2.648358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831606 0.6602259 0.6332562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7441508199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742856260143E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000675469 0.000025031 -0.000976704 2 6 -0.000675544 -0.000024880 -0.000976820 3 6 -0.000269664 -0.000006234 -0.000204349 4 6 0.000096383 -0.000006916 0.000506188 5 6 0.000096347 0.000006842 0.000506123 6 6 -0.000269651 0.000006275 -0.000204337 7 6 -0.001389257 -0.000106744 -0.002329057 8 6 -0.001389608 0.000107203 -0.002329375 9 1 -0.000019557 0.000000042 -0.000015013 10 1 0.000038414 0.000001824 0.000093017 11 1 0.000038402 -0.000001836 0.000092999 12 1 -0.000019559 -0.000000038 -0.000015017 13 1 -0.000146689 -0.000022671 -0.000297324 14 1 -0.000107934 0.000044612 -0.000153146 15 16 0.002876102 0.000000372 0.004055238 16 1 -0.000107915 -0.000044583 -0.000153153 17 1 -0.000146742 0.000022743 -0.000297372 18 8 0.001536429 -0.000000771 0.001980944 19 8 0.000535513 -0.000000270 0.000717158 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055238 RMS 0.000940659 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 = 0.003157999 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90798 # 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 -0.719708 0.744204 -0.715707 2 6 0 -0.719605 -0.743942 -0.715925 3 6 0 -1.863628 -1.415959 -0.076639 4 6 0 -2.894713 -0.729045 0.451578 5 6 0 -2.894835 0.728659 0.451754 6 6 0 -1.863858 1.415874 -0.076282 7 6 0 0.271806 1.479704 -1.251166 8 6 0 0.271980 -1.479149 -1.251657 9 1 0 -1.841016 -2.506076 -0.065392 10 1 0 -3.749940 -1.229801 0.903817 11 1 0 -3.750152 1.229163 0.904101 12 1 0 -1.841429 2.505991 -0.064771 13 1 0 0.289437 2.560461 -1.209771 14 1 0 1.101575 -1.078271 -1.818623 15 16 0 1.905306 -0.000026 0.515639 16 1 0 1.101496 1.079108 -1.818189 17 1 0 0.289764 -2.559915 -1.210581 18 8 0 1.414024 -0.000291 1.831222 19 8 0 3.118675 0.000042 -0.197192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488146 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874659 2.468680 1.346848 0.000000 5 C 2.468681 2.874658 2.437617 1.457705 0.000000 6 C 1.472781 2.526512 2.831833 2.437617 1.346848 7 C 1.345651 2.492786 3.784767 4.219568 3.673094 8 C 2.492786 1.345652 2.438336 3.673093 4.219567 9 H 3.499223 2.187664 1.090409 2.129642 3.441146 10 H 3.962557 3.470238 2.134039 1.089353 2.184292 11 H 3.470239 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499223 3.922031 3.441146 2.129641 13 H 2.135711 3.490147 4.661715 4.870291 4.031842 14 H 2.802661 2.155090 3.455571 4.609348 4.938715 15 S 2.993458 2.993379 4.069462 4.855487 4.855555 16 H 2.155090 2.802661 4.248567 4.938720 4.609352 17 H 3.490148 2.135712 2.689155 4.031842 4.870293 18 O 3.404987 3.404901 4.048093 4.582544 4.582638 19 O 3.944087 3.943982 5.181017 6.092069 6.092153 6 7 8 9 10 6 C 0.000000 7 C 2.438337 0.000000 8 C 3.784768 2.958853 0.000000 9 H 3.922031 4.664389 2.631836 0.000000 10 H 3.393744 5.306582 4.569911 2.492435 0.000000 11 H 2.134039 4.569912 5.306581 4.305430 2.458964 12 H 1.090409 2.631836 4.664390 5.012067 4.305430 13 H 2.689154 1.081692 4.039864 5.614109 5.928735 14 H 4.248564 2.748410 1.081841 3.710969 5.565235 15 S 4.069612 2.824805 2.824694 4.544536 5.800417 16 H 3.455572 1.081840 2.748405 4.958248 6.023023 17 H 4.661718 4.039863 1.081693 2.419624 4.749641 18 O 4.048284 3.605020 3.604918 4.524532 5.388720 19 O 5.181200 3.377118 3.376918 5.558465 7.064178 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 4.749641 2.419624 0.000000 14 H 6.023017 4.958246 3.777649 0.000000 15 S 5.800518 4.544779 3.484848 2.693951 0.000000 16 H 5.565238 3.710967 1.795555 2.157379 2.693955 17 H 5.928736 5.614113 5.120375 1.795556 3.484658 18 O 5.388861 4.524844 4.131559 3.818512 1.404321 19 O 7.064303 5.558773 3.947867 2.803656 1.407265 16 17 18 19 16 H 0.000000 17 H 3.777642 0.000000 18 O 3.818505 4.131367 0.000000 19 O 2.803752 3.947540 2.649585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7709161 0.6571545 0.6320774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4353927069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000347 0.000000 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783625590947E-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= 37 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661758 0.000019805 -0.000957411 2 6 -0.000661811 -0.000019628 -0.000957494 3 6 -0.000269935 -0.000005255 -0.000233060 4 6 0.000115720 -0.000007695 0.000497819 5 6 0.000115688 0.000007619 0.000497782 6 6 -0.000269936 0.000005312 -0.000233036 7 6 -0.001241877 -0.000121208 -0.002082259 8 6 -0.001242138 0.000121646 -0.002082461 9 1 -0.000021444 -0.000000031 -0.000021255 10 1 0.000040765 0.000001973 0.000091382 11 1 0.000040756 -0.000001986 0.000091371 12 1 -0.000021447 0.000000037 -0.000021255 13 1 -0.000125005 -0.000021219 -0.000256071 14 1 -0.000100236 0.000041132 -0.000144531 15 16 0.002468498 0.000000367 0.003607401 16 1 -0.000100222 -0.000041104 -0.000144541 17 1 -0.000125044 0.000021282 -0.000256103 18 8 0.001557015 -0.000000755 0.001866378 19 8 0.000502412 -0.000000293 0.000737346 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607401 RMS 0.000851574 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 = 0.002902289 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.15223 # 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 -0.724335 0.744248 -0.722368 2 6 0 -0.724232 -0.743985 -0.722586 3 6 0 -1.865525 -1.416043 -0.078363 4 6 0 -2.893867 -0.729084 0.455071 5 6 0 -2.893989 0.728697 0.455247 6 6 0 -1.865755 1.415958 -0.078006 7 6 0 0.263528 1.478866 -1.265190 8 6 0 0.263701 -1.478308 -1.265683 9 1 0 -1.842901 -2.506146 -0.067394 10 1 0 -3.746836 -1.229758 0.911624 11 1 0 -3.747049 1.229119 0.911908 12 1 0 -1.843313 2.506062 -0.066773 13 1 0 0.279792 2.559728 -1.229791 14 1 0 1.093710 -1.074625 -1.829934 15 16 0 1.911360 -0.000025 0.524693 16 1 0 1.093632 1.075465 -1.829501 17 1 0 0.280116 -2.559177 -1.230603 18 8 0 1.422306 -0.000295 1.840816 19 8 0 3.121286 0.000040 -0.193283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488232 0.000000 3 C 2.526641 1.472833 0.000000 4 C 2.874706 2.468687 1.346830 0.000000 5 C 2.468687 2.874705 2.437702 1.457781 0.000000 6 C 1.472833 2.526640 2.832001 2.437702 1.346830 7 C 1.345435 2.492219 3.784432 4.219418 3.673224 8 C 2.492220 1.345435 2.438690 3.673223 4.219417 9 H 3.499320 2.187673 1.090393 2.129660 3.441243 10 H 3.962593 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499320 3.922185 3.441243 2.129660 13 H 2.135817 3.489962 4.662073 4.871052 4.032977 14 H 2.800052 2.154172 3.455668 4.608841 4.937182 15 S 3.009317 3.009240 4.078436 4.860717 4.860785 16 H 2.154171 2.800052 4.246258 4.937187 4.608844 17 H 3.489963 2.135819 2.690388 4.032978 4.871053 18 O 3.425247 3.425161 4.061702 4.591379 4.591474 19 O 3.952540 3.952435 5.185247 6.093771 6.093855 6 7 8 9 10 6 C 0.000000 7 C 2.438690 0.000000 8 C 3.784433 2.957174 0.000000 9 H 3.922185 4.663913 2.632512 0.000000 10 H 3.393767 5.306429 4.570214 2.492511 0.000000 11 H 2.134036 4.570215 5.306428 4.305464 2.458877 12 H 1.090393 2.632512 4.663915 5.012209 4.305463 13 H 2.690388 1.081563 4.038227 5.614274 5.929553 14 H 4.246256 2.743804 1.081783 3.712073 5.565168 15 S 4.078584 2.847130 2.847024 4.552547 5.803201 16 H 3.455668 1.081782 2.743799 4.955420 6.021458 17 H 4.662075 4.038226 1.081563 2.421378 4.751088 18 O 4.061895 3.630146 3.630044 4.536753 5.393979 19 O 5.185430 3.391562 3.391363 5.562371 7.064300 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 4.751088 2.421377 0.000000 14 H 6.021452 4.955418 3.772421 0.000000 15 S 5.803303 4.552788 3.506075 2.714329 0.000000 16 H 5.565171 3.712071 1.795836 2.150091 2.714330 17 H 5.929553 5.614277 5.118905 1.795836 3.505892 18 O 5.394123 4.537069 4.157846 3.838823 1.404049 19 O 7.064426 5.562679 3.962378 2.818616 1.406916 16 17 18 19 16 H 0.000000 17 H 3.772415 0.000000 18 O 3.838817 4.157654 0.000000 19 O 2.818711 3.962054 2.650301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587762 0.6540817 0.6308975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1263650136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820822732629E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639833 0.000015794 -0.000927782 2 6 -0.000639867 -0.000015600 -0.000927839 3 6 -0.000268026 -0.000003068 -0.000254011 4 6 0.000130968 -0.000008605 0.000483002 5 6 0.000130938 0.000008532 0.000482987 6 6 -0.000268034 0.000003137 -0.000253977 7 6 -0.001114943 -0.000119339 -0.001862346 8 6 -0.001115127 0.000119752 -0.001862457 9 1 -0.000022979 0.000000051 -0.000026202 10 1 0.000042452 0.000002104 0.000088529 11 1 0.000042444 -0.000002118 0.000088523 12 1 -0.000022983 -0.000000044 -0.000026200 13 1 -0.000107964 -0.000018765 -0.000220997 14 1 -0.000092609 0.000036294 -0.000135188 15 16 0.002121670 0.000000372 0.003217746 16 1 -0.000092600 -0.000036265 -0.000135200 17 1 -0.000107992 0.000018821 -0.000221016 18 8 0.001555483 -0.000000741 0.001753528 19 8 0.000469001 -0.000000312 0.000738903 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217746 RMS 0.000773264 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 = 0.002746736 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39650 # 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 -0.729184 0.744280 -0.729396 2 6 0 -0.729082 -0.744016 -0.729615 3 6 0 -1.867552 -1.416127 -0.080390 4 6 0 -2.892858 -0.729118 0.458760 5 6 0 -2.892981 0.728731 0.458936 6 6 0 -1.867782 1.416043 -0.080033 7 6 0 0.255382 1.478005 -1.278913 8 6 0 0.255554 -1.477443 -1.279406 9 1 0 -1.845065 -2.506224 -0.069977 10 1 0 -3.743399 -1.229718 0.919889 11 1 0 -3.743613 1.229077 0.920172 12 1 0 -1.845478 2.506141 -0.069356 13 1 0 0.270609 2.558920 -1.248721 14 1 0 1.085740 -1.071176 -1.841443 15 16 0 1.917063 -0.000024 0.533534 16 1 0 1.085662 1.072018 -1.841012 17 1 0 0.270932 -2.558365 -1.249535 18 8 0 1.431289 -0.000299 1.850668 19 8 0 3.123935 0.000038 -0.189043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488296 0.000000 3 C 2.526747 1.472869 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468682 2.874734 2.437784 1.457849 0.000000 6 C 1.472869 2.526747 2.832170 2.437784 1.346818 7 C 1.345248 2.491641 3.784086 4.219279 3.673380 8 C 2.491641 1.345248 2.439053 3.673379 4.219278 9 H 3.499400 2.187674 1.090379 2.129681 3.441339 10 H 3.962613 3.470285 2.134035 1.089339 2.184310 11 H 3.470286 3.962612 3.393794 2.184310 1.089339 12 H 2.187674 3.499400 3.922346 3.441339 2.129681 13 H 2.135931 3.489733 4.662374 4.871777 4.034103 14 H 2.797584 2.153317 3.455754 4.608382 4.935750 15 S 3.025162 3.025087 4.087244 4.865441 4.865508 16 H 2.153316 2.797584 4.244070 4.935754 4.608385 17 H 3.489734 2.135932 2.691602 4.034103 4.871777 18 O 3.446559 3.446473 4.076261 4.600743 4.600839 19 O 3.961364 3.961259 5.189632 6.095336 6.095420 6 7 8 9 10 6 C 0.000000 7 C 2.439053 0.000000 8 C 3.784087 2.955448 0.000000 9 H 3.922346 4.663420 2.633193 0.000000 10 H 3.393794 5.306293 4.570546 2.492584 0.000000 11 H 2.134035 4.570547 5.306292 4.305503 2.458796 12 H 1.090379 2.633193 4.663421 5.012365 4.305503 13 H 2.691601 1.081443 4.036508 5.614374 5.930338 14 H 4.244068 2.739390 1.081734 3.713094 5.565130 15 S 4.087390 2.868923 2.868821 4.560578 5.805364 16 H 3.455754 1.081733 2.739386 4.952731 6.020000 17 H 4.662376 4.036507 1.081444 2.423121 4.752531 18 O 4.076457 3.655464 3.655362 4.550058 5.399557 19 O 5.189816 3.405995 3.405797 5.566551 7.064156 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.752531 2.423120 0.000000 14 H 6.019994 4.952729 3.767406 0.000000 15 S 5.805465 4.560817 3.526391 2.734773 0.000000 16 H 5.565133 3.713092 1.796106 2.143194 2.734771 17 H 5.930338 5.614377 5.117284 1.796107 3.526214 18 O 5.399703 4.550378 4.183657 3.859775 1.403858 19 O 7.064284 5.566861 3.976463 2.834108 1.406648 16 17 18 19 16 H 0.000000 17 H 3.767401 0.000000 18 O 3.859770 4.183465 0.000000 19 O 2.834202 3.976141 2.650560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467389 0.6510159 0.6297132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8172105428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854848679421E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.87D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612350 0.000012719 -0.000890074 2 6 -0.000612369 -0.000012516 -0.000890109 3 6 -0.000263699 -0.000000285 -0.000266667 4 6 0.000141649 -0.000009541 0.000462204 5 6 0.000141621 0.000009472 0.000462207 6 6 -0.000263714 0.000000362 -0.000266629 7 6 -0.001005874 -0.000108508 -0.001668626 8 6 -0.001005991 0.000108897 -0.001668666 9 1 -0.000024023 0.000000253 -0.000029678 10 1 0.000043399 0.000002213 0.000084598 11 1 0.000043393 -0.000002227 0.000084596 12 1 -0.000024026 -0.000000245 -0.000029673 13 1 -0.000094518 -0.000015953 -0.000191460 14 1 -0.000085381 0.000031008 -0.000125840 15 16 0.001831780 0.000000385 0.002883158 16 1 -0.000085375 -0.000030980 -0.000125854 17 1 -0.000094537 0.000016001 -0.000191469 18 8 0.001535129 -0.000000727 0.001643521 19 8 0.000434886 -0.000000329 0.000724463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883158 RMS 0.000704628 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 = 0.002713358 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64077 # 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 -0.734210 0.744305 -0.736724 2 6 0 -0.734107 -0.744039 -0.736943 3 6 0 -1.869694 -1.416207 -0.082685 4 6 0 -2.891707 -0.729148 0.462594 5 6 0 -2.891830 0.728760 0.462770 6 6 0 -1.869923 1.416123 -0.082328 7 6 0 0.247344 1.477176 -1.292339 8 6 0 0.247515 -1.476610 -1.292832 9 1 0 -1.847484 -2.506304 -0.073078 10 1 0 -3.739670 -1.229682 0.928505 11 1 0 -3.739884 1.229040 0.928788 12 1 0 -1.847897 2.506222 -0.072456 13 1 0 0.261775 2.558107 -1.266654 14 1 0 1.077697 -1.067994 -1.853088 15 16 0 1.922455 -0.000023 0.542188 16 1 0 1.077619 1.068839 -1.852659 17 1 0 0.262097 -2.557548 -1.267468 18 8 0 1.440899 -0.000304 1.860740 19 8 0 3.126597 0.000036 -0.184550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526836 1.472895 0.000000 4 C 2.874756 2.468673 1.346808 0.000000 5 C 2.468674 2.874754 2.437861 1.457908 0.000000 6 C 1.472895 2.526836 2.832330 2.437861 1.346808 7 C 1.345085 2.491085 3.783751 4.219158 3.673546 8 C 2.491085 1.345086 2.439400 3.673545 4.219156 9 H 3.499466 2.187671 1.090366 2.129702 3.441429 10 H 3.962626 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393821 2.184317 1.089334 12 H 2.187670 3.499466 3.922503 3.441429 2.129702 13 H 2.136045 3.489490 4.662629 4.872452 4.035175 14 H 2.795300 2.152524 3.455819 4.607967 4.934436 15 S 3.040971 3.040898 4.095905 4.869714 4.869781 16 H 2.152524 2.795300 4.242041 4.934441 4.607970 17 H 3.489491 2.136046 2.692749 4.035175 4.872453 18 O 3.468769 3.468681 4.091663 4.610585 4.610682 19 O 3.970473 3.970368 5.194135 6.096760 6.096845 6 7 8 9 10 6 C 0.000000 7 C 2.439401 0.000000 8 C 3.783751 2.953786 0.000000 9 H 3.922502 4.662940 2.633835 0.000000 10 H 3.393821 5.306176 4.570881 2.492649 0.000000 11 H 2.134036 4.570882 5.306175 4.305544 2.458722 12 H 1.090366 2.633835 4.662941 5.012526 4.305544 13 H 2.692748 1.081333 4.034828 5.614433 5.931074 14 H 4.242039 2.735291 1.081691 3.714007 5.565108 15 S 4.096050 2.890260 2.890162 4.568636 5.806976 16 H 3.455819 1.081690 2.735287 4.950231 6.018667 17 H 4.662631 4.034827 1.081333 2.424773 4.753910 18 O 4.091861 3.680955 3.680851 4.564334 5.405435 19 O 5.194320 3.420415 3.420218 5.570964 7.063761 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 4.753910 2.424772 0.000000 14 H 6.018661 4.950229 3.762744 0.000000 15 S 5.807077 4.568873 3.545955 2.755272 0.000000 16 H 5.565110 3.714005 1.796363 2.136834 2.755268 17 H 5.931074 5.614436 5.115655 1.796364 3.545783 18 O 5.405584 4.564657 4.209085 3.881288 1.403737 19 O 7.063889 5.571276 3.990223 2.850035 1.406451 16 17 18 19 16 H 0.000000 17 H 3.762740 0.000000 18 O 3.881284 4.208890 0.000000 19 O 2.850129 3.989901 2.650431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7348075 0.6479626 0.6285212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5081472951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886054928117E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581469 0.000010387 -0.000846514 2 6 -0.000581474 -0.000010180 -0.000846530 3 6 -0.000256957 0.000002592 -0.000271371 4 6 0.000147681 -0.000010417 0.000436345 5 6 0.000147656 0.000010353 0.000436360 6 6 -0.000256977 -0.000002510 -0.000271329 7 6 -0.000912177 -0.000093985 -0.001499456 8 6 -0.000912239 0.000094348 -0.001499440 9 1 -0.000024514 0.000000524 -0.000031682 10 1 0.000043587 0.000002297 0.000079793 11 1 0.000043581 -0.000002310 0.000079793 12 1 -0.000024518 -0.000000515 -0.000031677 13 1 -0.000083793 -0.000013205 -0.000166765 14 1 -0.000078761 0.000025899 -0.000116941 15 16 0.001593439 0.000000400 0.002598788 16 1 -0.000078760 -0.000025870 -0.000116956 17 1 -0.000083804 0.000013248 -0.000166767 18 8 0.001499496 -0.000000715 0.001537414 19 8 0.000400004 -0.000000340 0.000696934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598788 RMS 0.000644460 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 = 0.002804985 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88504 # 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 -0.739371 0.744324 -0.744283 2 6 0 -0.739269 -0.744056 -0.744502 3 6 0 -1.871929 -1.416279 -0.085204 4 6 0 -2.890437 -0.729174 0.466518 5 6 0 -2.890560 0.728786 0.466694 6 6 0 -1.872159 1.416196 -0.084846 7 6 0 0.239390 1.476409 -1.305487 8 6 0 0.239561 -1.475841 -1.305979 9 1 0 -1.850121 -2.506382 -0.076603 10 1 0 -3.735703 -1.229650 0.937356 11 1 0 -3.735918 1.229006 0.937640 12 1 0 -1.850535 2.506301 -0.075981 13 1 0 0.253197 2.557334 -1.283701 14 1 0 1.069594 -1.065112 -1.864835 15 16 0 1.927587 -0.000021 0.550690 16 1 0 1.069516 1.065960 -1.864408 17 1 0 0.253517 -2.556770 -1.284516 18 8 0 1.451057 -0.000309 1.870999 19 8 0 3.129243 0.000034 -0.179886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488380 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874773 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832476 2.437931 1.346800 7 C 1.344943 2.490571 3.783439 4.219054 3.673711 8 C 2.490571 1.344943 2.439719 3.673710 4.219053 9 H 3.499522 2.187664 1.090355 2.129720 3.441511 10 H 3.962637 3.470313 2.134037 1.089330 2.184322 11 H 3.470313 3.962636 3.393847 2.184322 1.089330 12 H 2.187664 3.499521 3.922649 3.441511 2.129720 13 H 2.136157 3.489254 4.662849 4.873072 4.036171 14 H 2.793215 2.151792 3.455859 4.607592 4.933246 15 S 3.056742 3.056670 4.104446 4.873613 4.873680 16 H 2.151791 2.793215 4.240187 4.933250 4.607594 17 H 3.489255 2.136158 2.693806 4.036171 4.873072 18 O 3.491726 3.491637 4.107790 4.620863 4.620961 19 O 3.979785 3.979679 5.198714 6.098043 6.098129 6 7 8 9 10 6 C 0.000000 7 C 2.439719 0.000000 8 C 3.783439 2.952251 0.000000 9 H 3.922649 4.662493 2.634416 0.000000 10 H 3.393847 5.306079 4.571202 2.492705 0.000000 11 H 2.134037 4.571203 5.306077 4.305583 2.458656 12 H 1.090355 2.634416 4.662494 5.012683 4.305582 13 H 2.693805 1.081232 4.033259 5.614468 5.931751 14 H 4.240185 2.731564 1.081653 3.714804 5.565090 15 S 4.104589 2.911228 2.911134 4.576726 5.808128 16 H 3.455859 1.081652 2.731561 4.947945 6.017462 17 H 4.662850 4.033259 1.081232 2.426290 4.755191 18 O 4.107990 3.706601 3.706495 4.579446 5.411603 19 O 5.198901 3.434809 3.434612 5.575558 7.063132 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 4.755191 2.426289 0.000000 14 H 6.017457 4.947943 3.758502 0.000000 15 S 5.808229 4.576961 3.564918 2.775849 0.000000 16 H 5.565092 3.714802 1.796606 2.131073 2.775843 17 H 5.931751 5.614470 5.114104 1.796606 3.564752 18 O 5.411753 4.579773 4.234210 3.903304 1.403673 19 O 7.063262 5.575873 4.003728 2.866313 1.406313 16 17 18 19 16 H 0.000000 17 H 3.758498 0.000000 18 O 3.903303 4.234013 0.000000 19 O 2.866407 4.003405 2.649988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229874 0.6449238 0.6273188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1994051363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914746044657E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548868 0.000008649 -0.000799168 2 6 -0.000548861 -0.000008441 -0.000799171 3 6 -0.000247995 0.000005221 -0.000269147 4 6 0.000149314 -0.000011135 0.000406648 5 6 0.000149291 0.000011077 0.000406672 6 6 -0.000248017 -0.000005137 -0.000269107 7 6 -0.000831592 -0.000079032 -0.001352567 8 6 -0.000831608 0.000079373 -0.001352507 9 1 -0.000024461 0.000000814 -0.000032361 10 1 0.000043050 0.000002352 0.000074358 11 1 0.000043046 -0.000002365 0.000074360 12 1 -0.000024465 -0.000000805 -0.000032355 13 1 -0.000075118 -0.000010752 -0.000146217 14 1 -0.000072847 0.000021317 -0.000108737 15 16 0.001400317 0.000000421 0.002358776 16 1 -0.000072849 -0.000021290 -0.000108753 17 1 -0.000075123 0.000010790 -0.000146212 18 8 0.001452173 -0.000000706 0.001436174 19 8 0.000364614 -0.000000351 0.000659316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358776 RMS 0.000591595 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 = 0.002997079 at pt 72 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12933 # 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 -0.744634 0.744339 -0.752010 2 6 0 -0.744532 -0.744069 -0.752229 3 6 0 -1.874238 -1.416343 -0.087897 4 6 0 -2.889077 -0.729197 0.470475 5 6 0 -2.889200 0.728808 0.470651 6 6 0 -1.874468 1.416261 -0.087539 7 6 0 0.231497 1.475721 -1.318385 8 6 0 0.231668 -1.475149 -1.318877 9 1 0 -1.852930 -2.506455 -0.080450 10 1 0 -3.731556 -1.229622 0.946329 11 1 0 -3.731771 1.228976 0.946613 12 1 0 -1.853345 2.506374 -0.079827 13 1 0 0.244800 2.556621 -1.299982 14 1 0 1.061428 -1.062529 -1.876678 15 16 0 1.932516 -0.000020 0.559084 16 1 0 1.061350 1.063380 -1.876253 17 1 0 0.245121 -2.556053 -1.300796 18 8 0 1.461685 -0.000314 1.881416 19 8 0 3.131846 0.000031 -0.175132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468665 2.874788 2.437991 1.458005 0.000000 6 C 1.472931 2.526974 2.832605 2.437991 1.346792 7 C 1.344818 2.490107 3.783155 4.218966 3.673865 8 C 2.490107 1.344818 2.440002 3.673864 4.218965 9 H 3.499568 2.187656 1.090345 2.129733 3.441583 10 H 3.962648 3.470328 2.134038 1.089326 2.184327 11 H 3.470328 3.962647 3.393870 2.184326 1.089326 12 H 2.187656 3.499567 3.922782 3.441583 2.129733 13 H 2.136264 3.489035 4.663038 4.873634 4.037079 14 H 2.791328 2.151114 3.455873 4.607247 4.932171 15 S 3.072486 3.072415 4.112899 4.877224 4.877290 16 H 2.151114 2.791328 4.238505 4.932174 4.607250 17 H 3.489036 2.136265 2.694763 4.037079 4.873635 18 O 3.515293 3.515202 4.124526 4.631539 4.631639 19 O 3.989220 3.989114 5.203326 6.099188 6.099275 6 7 8 9 10 6 C 0.000000 7 C 2.440002 0.000000 8 C 3.783155 2.950870 0.000000 9 H 3.922782 4.662086 2.634928 0.000000 10 H 3.393870 5.305997 4.571497 2.492751 0.000000 11 H 2.134038 4.571498 5.305995 4.305618 2.458599 12 H 1.090345 2.634927 4.662087 5.012829 4.305618 13 H 2.694762 1.081139 4.031836 5.614488 5.932366 14 H 4.238503 2.728221 1.081618 3.715486 5.565068 15 S 4.113041 2.931922 2.931830 4.584848 5.808923 16 H 3.455872 1.081617 2.728218 4.945873 6.016376 17 H 4.663039 4.031836 1.081139 2.427658 4.756359 18 O 4.124729 3.732394 3.732286 4.595251 5.418056 19 O 5.203514 3.449160 3.448962 5.580271 7.062294 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 4.756359 2.427657 0.000000 14 H 6.016371 4.945872 3.754692 0.000000 15 S 5.809024 4.585080 3.583424 2.796544 0.000000 16 H 5.565070 3.715485 1.796833 2.125910 2.796537 17 H 5.932366 5.614490 5.112675 1.796834 3.583262 18 O 5.418209 4.595583 4.259110 3.925784 1.403653 19 O 7.062425 5.580588 4.017023 2.882867 1.406224 16 17 18 19 16 H 0.000000 17 H 3.754688 0.000000 18 O 3.925786 4.258908 0.000000 19 O 2.882964 4.016698 2.649307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112840 0.6418996 0.6261035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8911766435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941185781630E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515791 0.000007384 -0.000749902 2 6 -0.000515775 -0.000007179 -0.000749891 3 6 -0.000237183 0.000007409 -0.000261422 4 6 0.000147060 -0.000011626 0.000374472 5 6 0.000147039 0.000011574 0.000374501 6 6 -0.000237208 -0.000007325 -0.000261383 7 6 -0.000762144 -0.000065368 -0.001225386 8 6 -0.000762124 0.000065688 -0.001225292 9 1 -0.000023926 0.000001079 -0.000031951 10 1 0.000041873 0.000002376 0.000068546 11 1 0.000041870 -0.000002388 0.000068549 12 1 -0.000023930 -0.000001070 -0.000031945 13 1 -0.000068000 -0.000008684 -0.000129149 14 1 -0.000067653 0.000017401 -0.000101320 15 16 0.001245678 0.000000442 0.002156834 16 1 -0.000067659 -0.000017375 -0.000101339 17 1 -0.000068000 0.000008718 -0.000129140 18 8 0.001396675 -0.000000698 0.001340616 19 8 0.000329197 -0.000000359 0.000614604 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156834 RMS 0.000544997 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 = 0.003248375 at pt 72 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.37362 # 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 -0.749971 0.744351 -0.759846 2 6 0 -0.749868 -0.744078 -0.760065 3 6 0 -1.876600 -1.416398 -0.090716 4 6 0 -2.887659 -0.729217 0.474413 5 6 0 -2.887782 0.728828 0.474589 6 6 0 -1.876831 1.416317 -0.090357 7 6 0 0.223643 1.475112 -1.331070 8 6 0 0.223814 -1.474536 -1.331561 9 1 0 -1.855865 -2.506521 -0.084514 10 1 0 -3.727288 -1.229598 0.955315 11 1 0 -3.727503 1.228950 0.955600 12 1 0 -1.856280 2.506441 -0.083891 13 1 0 0.236528 2.555978 -1.315615 14 1 0 1.053185 -1.060228 -1.888624 15 16 0 1.937300 -0.000018 0.567413 16 1 0 1.053107 1.061082 -1.888202 17 1 0 0.236849 -2.555406 -1.316427 18 8 0 1.472715 -0.000320 1.891967 19 8 0 3.134377 0.000028 -0.170366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488429 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874806 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527026 2.832716 2.438044 1.346785 7 C 1.344706 2.489694 3.782900 4.218890 3.674005 8 C 2.489694 1.344706 2.440249 3.674004 4.218889 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962659 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499605 3.922898 3.441646 2.129743 13 H 2.136365 3.488838 4.663204 4.874142 4.037899 14 H 2.789626 2.150488 3.455861 4.606926 4.931199 15 S 3.088224 3.088155 4.121299 4.880636 4.880702 16 H 2.150487 2.789626 4.236986 4.931202 4.606928 17 H 3.488838 2.136366 2.695621 4.037899 4.874142 18 O 3.539348 3.539255 4.141766 4.642586 4.642688 19 O 3.998708 3.998600 5.207927 6.100202 6.100289 6 7 8 9 10 6 C 0.000000 7 C 2.440250 0.000000 8 C 3.782900 2.949648 0.000000 9 H 3.922898 4.661722 2.635372 0.000000 10 H 3.393890 5.305928 4.571762 2.492789 0.000000 11 H 2.134038 4.571763 5.305926 4.305648 2.458548 12 H 1.090337 2.635371 4.661723 5.012962 4.305648 13 H 2.695621 1.081054 4.030567 5.614500 5.932921 14 H 4.236984 2.725243 1.081586 3.716067 5.565034 15 S 4.121439 2.952434 2.952345 4.593002 5.809465 16 H 3.455861 1.081585 2.725240 4.944006 6.015395 17 H 4.663205 4.030566 1.081054 2.428879 4.757411 18 O 4.141971 3.758330 3.758218 4.611612 5.424801 19 O 5.208117 3.463449 3.463249 5.585041 7.061274 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 4.757412 2.428878 0.000000 14 H 6.015391 4.944004 3.751295 0.000000 15 S 5.809565 4.593232 3.601602 2.817414 0.000000 16 H 5.565035 3.716065 1.797046 2.121309 2.817405 17 H 5.932921 5.614503 5.111385 1.797046 3.601444 18 O 5.424957 4.611949 4.283853 3.948705 1.403667 19 O 7.061406 5.585360 4.030137 2.899640 1.406170 16 17 18 19 16 H 0.000000 17 H 3.751291 0.000000 18 O 3.948711 4.283646 0.000000 19 O 2.899738 4.029810 2.648460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6997020 0.6388879 0.6248723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5835953208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965604822164E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-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 -0.000483158 0.000006496 -0.000700334 2 6 -0.000483133 -0.000006299 -0.000700307 3 6 -0.000225027 0.000009086 -0.000249777 4 6 0.000141623 -0.000011855 0.000341174 5 6 0.000141601 0.000011815 0.000341201 6 6 -0.000225056 -0.000009007 -0.000249746 7 6 -0.000702135 -0.000053672 -0.001115289 8 6 -0.000702087 0.000053973 -0.001115173 9 1 -0.000023006 0.000001289 -0.000030722 10 1 0.000040169 0.000002369 0.000062596 11 1 0.000040168 -0.000002378 0.000062598 12 1 -0.000023008 -0.000001281 -0.000030719 13 1 -0.000062084 -0.000007001 -0.000114953 14 1 -0.000063140 0.000014150 -0.000094688 15 16 0.001122849 0.000000462 0.001986769 16 1 -0.000063144 -0.000014126 -0.000094702 17 1 -0.000062080 0.000007032 -0.000114939 18 8 0.001336296 -0.000000688 0.001251352 19 8 0.000294350 -0.000000365 0.000565659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986769 RMS 0.000503797 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 = 0.003517258 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61792 # 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 -0.755359 0.744360 -0.767743 2 6 0 -0.755256 -0.744085 -0.767962 3 6 0 -1.878998 -1.416445 -0.093616 4 6 0 -2.886212 -0.729235 0.478284 5 6 0 -2.886336 0.728845 0.478460 6 6 0 -1.879229 1.416365 -0.093257 7 6 0 0.215806 1.474578 -1.343576 8 6 0 0.215978 -1.474000 -1.344065 9 1 0 -1.858880 -2.506578 -0.088700 10 1 0 -3.722957 -1.229576 0.964218 11 1 0 -3.723173 1.228927 0.964503 12 1 0 -1.859295 2.506500 -0.088075 13 1 0 0.228333 2.555405 -1.330707 14 1 0 1.044849 -1.058180 -1.900687 15 16 0 1.941993 -0.000016 0.575720 16 1 0 1.044770 1.059037 -1.900267 17 1 0 0.228655 -2.554828 -1.331517 18 8 0 1.484085 -0.000326 1.902634 19 8 0 3.136813 0.000025 -0.165655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488445 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874822 2.468668 1.346777 0.000000 5 C 2.468669 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527071 2.832810 2.438088 1.346777 7 C 1.344605 2.489329 3.782674 4.218825 3.674128 8 C 2.489330 1.344606 2.440463 3.674127 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441700 10 H 3.962670 3.470361 2.134039 1.089319 2.184333 11 H 3.470361 3.962669 3.393905 2.184333 1.089319 12 H 2.187638 3.499637 3.922999 3.441700 2.129749 13 H 2.136460 3.488662 4.663349 4.874597 4.038634 14 H 2.788093 2.149907 3.455827 4.606620 4.930316 15 S 3.103981 3.103913 4.129680 4.883935 4.884001 16 H 2.149906 2.788093 4.235613 4.930319 4.606622 17 H 3.488663 2.136461 2.696389 4.038634 4.874597 18 O 3.563788 3.563693 4.159415 4.653985 4.654088 19 O 4.008186 4.008076 5.212479 6.101091 6.101179 6 7 8 9 10 6 C 0.000000 7 C 2.440463 0.000000 8 C 3.782674 2.948578 0.000000 9 H 3.922999 4.661399 2.635753 0.000000 10 H 3.393905 5.305867 4.571993 2.492821 0.000000 11 H 2.134039 4.571994 5.305866 4.305674 2.458503 12 H 1.090330 2.635753 4.661400 5.013078 4.305673 13 H 2.696388 1.080976 4.029445 5.614509 5.933419 14 H 4.235612 2.722600 1.081555 3.716557 5.564983 15 S 4.129819 2.972851 2.972765 4.601190 5.809855 16 H 3.455827 1.081555 2.722597 4.942325 6.014504 17 H 4.663351 4.029445 1.080976 2.429964 4.758354 18 O 4.159624 3.784409 3.784292 4.628404 5.431848 19 O 5.212671 3.477655 3.477453 5.589806 7.060098 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 4.758354 2.429963 0.000000 14 H 6.014500 4.942324 3.748276 0.000000 15 S 5.809954 4.601417 3.619567 2.838515 0.000000 16 H 5.564985 3.716555 1.797243 2.117218 2.838506 17 H 5.933419 5.614511 5.110233 1.797243 3.619413 18 O 5.432006 4.628746 4.308499 3.972057 1.403703 19 O 7.060232 5.590129 4.043089 2.916581 1.406141 16 17 18 19 16 H 0.000000 17 H 3.748272 0.000000 18 O 3.972066 4.308285 0.000000 19 O 2.916682 4.042758 2.647515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882453 0.6358859 0.6236226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2767405136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988208281780E-02 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451678 0.000005883 -0.000651828 2 6 -0.000451650 -0.000005691 -0.000651799 3 6 -0.000212033 0.000010267 -0.000235669 4 6 0.000133738 -0.000011811 0.000307936 5 6 0.000133718 0.000011775 0.000307961 6 6 -0.000212062 -0.000010184 -0.000235641 7 6 -0.000650093 -0.000044028 -0.001019799 8 6 -0.000650027 0.000044306 -0.001019663 9 1 -0.000021813 0.000001432 -0.000028952 10 1 0.000038079 0.000002332 0.000056723 11 1 0.000038078 -0.000002341 0.000056728 12 1 -0.000021817 -0.000001424 -0.000028947 13 1 -0.000057112 -0.000005659 -0.000103097 14 1 -0.000059236 0.000011495 -0.000088779 15 16 0.001025546 0.000000489 0.001842826 16 1 -0.000059246 -0.000011471 -0.000088800 17 1 -0.000057106 0.000005686 -0.000103084 18 8 0.001273976 -0.000000684 0.001168818 19 8 0.000260740 -0.000000372 0.000515067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842826 RMS 0.000467290 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 = 0.003771513 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86222 # 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 -0.760780 0.744367 -0.775659 2 6 0 -0.760676 -0.744090 -0.775877 3 6 0 -1.881414 -1.416484 -0.096558 4 6 0 -2.884766 -0.729251 0.482047 5 6 0 -2.884890 0.728861 0.482224 6 6 0 -1.881646 1.416405 -0.096199 7 6 0 0.207969 1.474114 -1.355932 8 6 0 0.208141 -1.473532 -1.356419 9 1 0 -1.861933 -2.506627 -0.092922 10 1 0 -3.718618 -1.229557 0.972957 11 1 0 -3.718834 1.228906 0.973243 12 1 0 -1.862349 2.506550 -0.092297 13 1 0 0.220179 2.554896 -1.345350 14 1 0 1.036401 -1.056359 -1.912884 15 16 0 1.946645 -0.000013 0.584039 16 1 0 1.036320 1.057220 -1.912468 17 1 0 0.220502 -2.554315 -1.346158 18 8 0 1.495746 -0.000332 1.913403 19 8 0 3.139133 0.000021 -0.161056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472971 0.000000 4 C 2.874838 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438125 1.458111 0.000000 6 C 1.472970 2.527108 2.832889 2.438125 1.346769 7 C 1.344515 2.489009 3.782473 4.218766 3.674233 8 C 2.489009 1.344515 2.440645 3.674233 4.218765 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962681 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923083 3.441746 2.129752 13 H 2.136549 3.488508 4.663479 4.875005 4.039292 14 H 2.786710 2.149368 3.455774 4.606326 4.929510 15 S 3.119781 3.119713 4.138072 4.887200 4.887264 16 H 2.149367 2.786710 4.234373 4.929512 4.606327 17 H 3.488508 2.136550 2.697075 4.039292 4.875006 18 O 3.588529 3.588432 4.177397 4.665725 4.665830 19 O 4.017599 4.017489 5.216947 6.101866 6.101956 6 7 8 9 10 6 C 0.000000 7 C 2.440645 0.000000 8 C 3.782473 2.947646 0.000000 9 H 3.923083 4.661114 2.636080 0.000000 10 H 3.393917 5.305812 4.572193 2.492847 0.000000 11 H 2.134038 4.572194 5.305811 4.305694 2.458463 12 H 1.090323 2.636079 4.661115 5.013178 4.305694 13 H 2.697074 1.080903 4.028461 5.614515 5.933864 14 H 4.234372 2.720256 1.081527 3.716971 5.564915 15 S 4.138209 2.993248 2.993165 4.609409 5.810184 16 H 3.455774 1.081526 2.720253 4.940812 6.013689 17 H 4.663480 4.028461 1.080903 2.430927 4.759195 18 O 4.177609 3.810632 3.810510 4.645520 5.439211 19 O 5.217142 3.491762 3.491556 5.594514 7.058795 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 4.759195 2.430926 0.000000 14 H 6.013686 4.940811 3.745594 0.000000 15 S 5.810282 4.609634 3.637415 2.859902 0.000000 16 H 5.564916 3.716970 1.797427 2.113579 2.859892 17 H 5.933865 5.614517 5.109211 1.797427 3.637264 18 O 5.439372 4.645869 4.333098 3.995831 1.403752 19 O 7.058930 5.594840 4.055888 2.933653 1.406127 16 17 18 19 16 H 0.000000 17 H 3.745591 0.000000 18 O 3.995845 4.332876 0.000000 19 O 2.933757 4.055553 2.646527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6769180 0.6328906 0.6223515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9706558812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100918168892E-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=6.42D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421840 0.000005501 -0.000605464 2 6 -0.000421816 -0.000005316 -0.000605437 3 6 -0.000198785 0.000011002 -0.000220404 4 6 0.000124195 -0.000011537 0.000275774 5 6 0.000124183 0.000011504 0.000275810 6 6 -0.000198815 -0.000010921 -0.000220376 7 6 -0.000604809 -0.000036242 -0.000936719 8 6 -0.000604715 0.000036506 -0.000936551 9 1 -0.000020446 0.000001506 -0.000026880 10 1 0.000035735 0.000002267 0.000051093 11 1 0.000035733 -0.000002278 0.000051099 12 1 -0.000020452 -0.000001498 -0.000026872 13 1 -0.000052892 -0.000004599 -0.000093138 14 1 -0.000055867 0.000009342 -0.000083508 15 16 0.000948244 0.000000520 0.001720014 16 1 -0.000055880 -0.000009317 -0.000083532 17 1 -0.000052881 0.000004623 -0.000093118 18 8 0.001212231 -0.000000684 0.001093112 19 8 0.000228877 -0.000000380 0.000465097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720014 RMS 0.000434914 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 = 0.003992921 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10652 # 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 -0.766218 0.744373 -0.783560 2 6 0 -0.766114 -0.744093 -0.783778 3 6 0 -1.883838 -1.416516 -0.099513 4 6 0 -2.883345 -0.729264 0.485669 5 6 0 -2.883469 0.728874 0.485847 6 6 0 -1.884070 1.416438 -0.099153 7 6 0 0.200116 1.473711 -1.368164 8 6 0 0.200290 -1.473126 -1.368649 9 1 0 -1.864990 -2.506668 -0.097116 10 1 0 -3.714314 -1.229540 0.981466 11 1 0 -3.714531 1.228887 0.981753 12 1 0 -1.865407 2.506592 -0.096490 13 1 0 0.212038 2.554447 -1.359619 14 1 0 1.027825 -1.054739 -1.925227 15 16 0 1.951295 -0.000011 0.592400 16 1 0 1.027742 1.055603 -1.924815 17 1 0 0.212363 -2.553862 -1.360423 18 8 0 1.507660 -0.000339 1.924263 19 8 0 3.141320 0.000017 -0.156613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527140 1.472983 0.000000 4 C 2.874853 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438156 1.458138 0.000000 6 C 1.472983 2.527139 2.832954 2.438156 1.346762 7 C 1.344433 2.488728 3.782295 4.218713 3.674322 8 C 2.488728 1.344433 2.440799 3.674321 4.218712 9 H 3.499681 2.187625 1.090317 2.129753 3.441784 10 H 3.962691 3.470393 2.134038 1.089311 2.184337 11 H 3.470393 3.962690 3.393925 2.184336 1.089311 12 H 2.187624 3.499681 3.923153 3.441784 2.129753 13 H 2.136632 3.488372 4.663594 4.875371 4.039879 14 H 2.785462 2.148866 3.455705 4.606041 4.928770 15 S 3.135642 3.135576 4.146502 4.890495 4.890559 16 H 2.148865 2.785461 4.233249 4.928772 4.606042 17 H 3.488373 2.136633 2.697686 4.039879 4.875371 18 O 3.613506 3.613406 4.195651 4.677799 4.677906 19 O 4.026907 4.026795 5.221307 6.102538 6.102628 6 7 8 9 10 6 C 0.000000 7 C 2.440799 0.000000 8 C 3.782295 2.946837 0.000000 9 H 3.923153 4.660863 2.636359 0.000000 10 H 3.393925 5.305760 4.572363 2.492869 0.000000 11 H 2.134038 4.572363 5.305759 4.305709 2.458427 12 H 1.090317 2.636358 4.660864 5.013260 4.305709 13 H 2.697686 1.080835 4.027600 5.614520 5.934263 14 H 4.233249 2.718176 1.081500 3.717320 5.564828 15 S 4.146637 3.013684 3.013602 4.617661 5.810528 16 H 3.455705 1.081499 2.718173 4.939449 6.012940 17 H 4.663595 4.027600 1.080835 2.431783 4.759944 18 O 4.195867 3.837000 3.836871 4.662877 5.446908 19 O 5.221503 3.505754 3.505544 5.599120 7.057390 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 4.759944 2.431782 0.000000 14 H 6.012938 4.939449 3.743213 0.000000 15 S 5.810625 4.617882 3.655221 2.881613 0.000000 16 H 5.564829 3.717319 1.797597 2.110341 2.881604 17 H 5.934263 5.614522 5.108309 1.797597 3.655073 18 O 5.447072 4.663231 4.357688 4.020022 1.403806 19 O 7.057527 5.599451 4.068541 2.950825 1.406123 16 17 18 19 16 H 0.000000 17 H 3.743210 0.000000 18 O 4.020042 4.357457 0.000000 19 O 2.950934 4.068200 2.645542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6657249 0.6298990 0.6210565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6653753505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102869497596E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000394005 0.000005277 -0.000561997 2 6 -0.000393969 -0.000005098 -0.000561956 3 6 -0.000185789 0.000011368 -0.000205063 4 6 0.000113734 -0.000011084 0.000245497 5 6 0.000113720 0.000011056 0.000245532 6 6 -0.000185818 -0.000011293 -0.000205035 7 6 -0.000565248 -0.000030035 -0.000864174 8 6 -0.000565133 0.000030284 -0.000863993 9 1 -0.000019015 0.000001521 -0.000024693 10 1 0.000033258 0.000002185 0.000045825 11 1 0.000033258 -0.000002194 0.000045830 12 1 -0.000019019 -0.000001514 -0.000024687 13 1 -0.000049268 -0.000003761 -0.000084695 14 1 -0.000052947 0.000007598 -0.000078778 15 16 0.000886157 0.000000554 0.001614092 16 1 -0.000052960 -0.000007575 -0.000078801 17 1 -0.000049255 0.000003784 -0.000084673 18 8 0.001153013 -0.000000686 0.001024252 19 8 0.000199287 -0.000000388 0.000417516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614092 RMS 0.000406203 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 = 0.004167052 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35082 # 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 -0.771664 0.744377 -0.791421 2 6 0 -0.771559 -0.744095 -0.791638 3 6 0 -1.886260 -1.416542 -0.102458 4 6 0 -2.881971 -0.729277 0.489128 5 6 0 -2.882095 0.728886 0.489306 6 6 0 -1.886493 1.416465 -0.102098 7 6 0 0.192240 1.473363 -1.380289 8 6 0 0.192416 -1.472774 -1.380771 9 1 0 -1.868026 -2.506700 -0.101233 10 1 0 -3.710085 -1.229524 0.989697 11 1 0 -3.710301 1.228870 0.989985 12 1 0 -1.868444 2.506626 -0.100606 13 1 0 0.203892 2.554051 -1.373570 14 1 0 1.019112 -1.053295 -1.937724 15 16 0 1.955972 -0.000007 0.600820 16 1 0 1.019027 1.054163 -1.937316 17 1 0 0.204220 -2.553462 -1.374370 18 8 0 1.519800 -0.000347 1.935203 19 8 0 3.143366 0.000013 -0.152356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472995 0.000000 4 C 2.874867 2.468688 1.346754 0.000000 5 C 2.468689 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833006 2.438182 1.346755 7 C 1.344358 2.488481 3.782138 4.218663 3.674394 8 C 2.488481 1.344358 2.440930 3.674393 4.218662 9 H 3.499696 2.187619 1.090312 2.129753 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923208 3.441815 2.129752 13 H 2.136710 3.488254 4.663697 4.875699 4.040403 14 H 2.784334 2.148400 3.455624 4.605763 4.928090 15 S 3.151577 3.151513 4.154987 4.893874 4.893937 16 H 2.148399 2.784333 4.232231 4.928091 4.605764 17 H 3.488255 2.136710 2.698232 4.040403 4.875699 18 O 3.638667 3.638564 4.214132 4.690208 4.690317 19 O 4.036079 4.035965 5.225538 6.103118 6.103209 6 7 8 9 10 6 C 0.000000 7 C 2.440930 0.000000 8 C 3.782138 2.946138 0.000000 9 H 3.923208 4.660642 2.636596 0.000000 10 H 3.393930 5.305712 4.572505 2.492888 0.000000 11 H 2.134037 4.572506 5.305711 4.305720 2.458394 12 H 1.090312 2.636596 4.660643 5.013326 4.305720 13 H 2.698232 1.080771 4.026848 5.614525 5.934618 14 H 4.232231 2.716331 1.081475 3.717614 5.564725 15 S 4.155120 3.034199 3.034118 4.625943 5.810950 16 H 3.455624 1.081474 2.716328 4.938221 6.012249 17 H 4.663698 4.026848 1.080772 2.432543 4.760610 18 O 4.214353 3.863511 3.863375 4.680410 5.454956 19 O 5.225738 3.519619 3.519405 5.603595 7.055907 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 4.760610 2.432543 0.000000 14 H 6.012247 4.938221 3.741096 0.000000 15 S 5.811045 4.626161 3.673039 2.903674 0.000000 16 H 5.564725 3.717613 1.797754 2.107458 2.903665 17 H 5.934618 5.614526 5.107514 1.797754 3.672893 18 O 5.455123 4.680772 4.382298 4.044620 1.403860 19 O 7.056046 5.603929 4.081051 2.968071 1.406121 16 17 18 19 16 H 0.000000 17 H 3.741093 0.000000 18 O 4.044646 4.382057 0.000000 19 O 2.968186 4.080703 2.644592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546720 0.6269090 0.6197350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3609390833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104690459938E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000368414 0.000005167 -0.000521963 2 6 -0.000368376 -0.000004996 -0.000521918 3 6 -0.000173412 0.000011452 -0.000190334 4 6 0.000102941 -0.000010500 0.000217586 5 6 0.000102928 0.000010478 0.000217619 6 6 -0.000173444 -0.000011382 -0.000190310 7 6 -0.000530533 -0.000025117 -0.000800576 8 6 -0.000530403 0.000025352 -0.000800381 9 1 -0.000017594 0.000001492 -0.000022544 10 1 0.000030768 0.000002088 0.000041006 11 1 0.000030768 -0.000002095 0.000041011 12 1 -0.000017598 -0.000001485 -0.000022539 13 1 -0.000046133 -0.000003097 -0.000077486 14 1 -0.000050411 0.000006184 -0.000074507 15 16 0.000835494 0.000000590 0.001521749 16 1 -0.000050425 -0.000006162 -0.000074530 17 1 -0.000046118 0.000003119 -0.000077463 18 8 0.001097701 -0.000000689 0.000961978 19 8 0.000172259 -0.000000399 0.000373602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521749 RMS 0.000380759 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 = 0.004295654 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59512 # 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 -0.777109 0.744379 -0.799224 2 6 0 -0.777003 -0.744095 -0.799440 3 6 0 -1.888675 -1.416561 -0.105378 4 6 0 -2.880660 -0.729288 0.492408 5 6 0 -2.880785 0.728896 0.492587 6 6 0 -1.888908 1.416486 -0.105018 7 6 0 0.184335 1.473063 -1.392316 8 6 0 0.184512 -1.472470 -1.392795 9 1 0 -1.871024 -2.506725 -0.105243 10 1 0 -3.705958 -1.229510 0.997621 11 1 0 -3.706175 1.228854 0.997910 12 1 0 -1.871443 2.506652 -0.104614 13 1 0 0.195730 2.553703 -1.387243 14 1 0 1.010258 -1.052009 -1.950372 15 16 0 1.960697 -0.000004 0.609310 16 1 0 1.010170 1.052880 -1.949969 17 1 0 0.196060 -2.553111 -1.388039 18 8 0 1.532147 -0.000355 1.946214 19 8 0 3.145264 0.000008 -0.148301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874879 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833047 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218617 3.674452 8 C 2.488265 1.344289 2.441040 3.674452 4.218616 9 H 3.499706 2.187615 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499705 3.923252 3.441840 2.129750 13 H 2.136782 3.488151 4.663789 4.875992 4.040869 14 H 2.783313 2.147966 3.455534 4.605493 4.927462 15 S 3.167594 3.167531 4.163542 4.897373 4.897434 16 H 2.147965 2.783312 4.231307 4.927463 4.605494 17 H 3.488151 2.136783 2.698719 4.040869 4.875992 18 O 3.663976 3.663870 4.232812 4.702952 4.703063 19 O 4.045095 4.044979 5.229633 6.103617 6.103710 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945534 0.000000 9 H 3.923252 4.660448 2.636798 0.000000 10 H 3.393932 5.305665 4.572623 2.492904 0.000000 11 H 2.134037 4.572624 5.305664 4.305726 2.458364 12 H 1.090307 2.636798 4.660448 5.013378 4.305726 13 H 2.698719 1.080712 4.026193 5.614529 5.934935 14 H 4.231307 2.714694 1.081451 3.717861 5.564608 15 S 4.163672 3.054815 3.054736 4.634255 5.811493 16 H 3.455533 1.081450 2.714691 4.937113 6.011610 17 H 4.663790 4.026193 1.080712 2.433219 4.761202 18 O 4.233037 3.890160 3.890016 4.698078 5.463369 19 O 5.229835 3.533351 3.533130 5.607915 7.054367 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 4.761202 2.433219 0.000000 14 H 6.011609 4.937114 3.739215 0.000000 15 S 5.811587 4.634469 3.690901 2.926093 0.000000 16 H 5.564609 3.717860 1.797900 2.104889 2.926085 17 H 5.934935 5.614530 5.106814 1.797899 3.690759 18 O 5.463538 4.698447 4.406944 4.069610 1.403912 19 O 7.054508 5.608254 4.093420 2.985373 1.406120 16 17 18 19 16 H 0.000000 17 H 3.739212 0.000000 18 O 4.069644 4.406692 0.000000 19 O 2.985493 4.093064 2.643698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437667 0.6239190 0.6183851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0574041400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106395433531E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000345178 0.000005130 -0.000485613 2 6 -0.000345137 -0.000004966 -0.000485562 3 6 -0.000161949 0.000011331 -0.000176715 4 6 0.000092313 -0.000009835 0.000192336 5 6 0.000092300 0.000009817 0.000192367 6 6 -0.000161981 -0.000011264 -0.000176696 7 6 -0.000499965 -0.000021229 -0.000744638 8 6 -0.000499823 0.000021451 -0.000744433 9 1 -0.000016243 0.000001436 -0.000020525 10 1 0.000028355 0.000001983 0.000036676 11 1 0.000028356 -0.000001990 0.000036681 12 1 -0.000016247 -0.000001429 -0.000020521 13 1 -0.000043394 -0.000002572 -0.000071288 14 1 -0.000048188 0.000005039 -0.000070620 15 16 0.000793307 0.000000630 0.001440407 16 1 -0.000048204 -0.000005017 -0.000070644 17 1 -0.000043378 0.000002591 -0.000071264 18 8 0.001047103 -0.000000695 0.000905934 19 8 0.000147954 -0.000000411 0.000334117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440407 RMS 0.000358230 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 = 0.004382287 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83942 # 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 -0.782549 0.744380 -0.806957 2 6 0 -0.782443 -0.744093 -0.807173 3 6 0 -1.891081 -1.416576 -0.108266 4 6 0 -2.879424 -0.729297 0.495501 5 6 0 -2.879549 0.728906 0.495680 6 6 0 -1.891315 1.416502 -0.107905 7 6 0 0.176398 1.472805 -1.404253 8 6 0 0.176578 -1.472209 -1.404729 9 1 0 -1.873974 -2.506744 -0.109127 10 1 0 -3.701954 -1.229497 1.005220 11 1 0 -3.702171 1.228840 1.005510 12 1 0 -1.874393 2.506672 -0.108498 13 1 0 0.187546 2.553398 -1.400668 14 1 0 1.001262 -1.050862 -1.963164 15 16 0 1.965481 0.000000 0.617872 16 1 0 1.001172 1.051738 -1.962765 17 1 0 0.187880 -2.552801 -1.401459 18 8 0 1.544690 -0.000364 1.957288 19 8 0 3.147015 0.000003 -0.144454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874893 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833078 2.438219 1.346740 7 C 1.344226 2.488075 3.781875 4.218574 3.674499 8 C 2.488076 1.344226 2.441131 3.674498 4.218574 9 H 3.499711 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134037 1.089297 2.184336 11 H 3.470437 3.962714 3.393931 2.184336 1.089297 12 H 2.187611 3.499711 3.923284 3.441860 2.129747 13 H 2.136849 3.488060 4.663871 4.876254 4.041284 14 H 2.782390 2.147563 3.455437 4.605232 4.926883 15 S 3.183694 3.183632 4.172174 4.901016 4.901076 16 H 2.147562 2.782388 4.230469 4.926884 4.605233 17 H 3.488061 2.136850 2.699154 4.041284 4.876254 18 O 3.689409 3.689299 4.251670 4.716031 4.716145 19 O 4.053946 4.053827 5.233586 6.104047 6.104141 6 7 8 9 10 6 C 0.000000 7 C 2.441131 0.000000 8 C 3.781875 2.945014 0.000000 9 H 3.923284 4.660277 2.636969 0.000000 10 H 3.393932 5.305621 4.572720 2.492918 0.000000 11 H 2.134037 4.572721 5.305620 4.305729 2.458337 12 H 1.090302 2.636969 4.660277 5.013416 4.305729 13 H 2.699154 1.080656 4.025624 5.614533 5.935217 14 H 4.230469 2.713242 1.081428 3.718067 5.564482 15 S 4.172302 3.075543 3.075466 4.642597 5.812188 16 H 3.455436 1.081428 2.713239 4.936114 6.011020 17 H 4.663872 4.025624 1.080657 2.433821 4.761727 18 O 4.251901 3.916939 3.916786 4.715854 5.472155 19 O 5.233791 3.546943 3.546716 5.612072 7.052787 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 4.761727 2.433820 0.000000 14 H 6.011019 4.936115 3.737543 0.000000 15 S 5.812280 4.642807 3.708827 2.948860 0.000000 16 H 5.564482 3.718066 1.798034 2.102600 2.948853 17 H 5.935217 5.614534 5.106200 1.798033 3.708687 18 O 5.472328 4.716230 4.431637 4.094973 1.403959 19 O 7.052929 5.612416 4.105649 3.002711 1.406116 16 17 18 19 16 H 0.000000 17 H 3.737541 0.000000 18 O 4.095015 4.431372 0.000000 19 O 3.002839 4.105283 2.642871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6330166 0.6209281 0.6170051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7548472837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107997531348E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324297 0.000005138 -0.000452976 2 6 -0.000324256 -0.000004981 -0.000452923 3 6 -0.000151570 0.000011073 -0.000164458 4 6 0.000082216 -0.000009154 0.000169850 5 6 0.000082204 0.000009140 0.000169880 6 6 -0.000151604 -0.000011008 -0.000164444 7 6 -0.000472943 -0.000018170 -0.000695319 8 6 -0.000472789 0.000018380 -0.000695104 9 1 -0.000015003 0.000001361 -0.000018701 10 1 0.000026079 0.000001876 0.000032836 11 1 0.000026079 -0.000001882 0.000032840 12 1 -0.000015007 -0.000001355 -0.000018698 13 1 -0.000040986 -0.000002149 -0.000065916 14 1 -0.000046236 0.000004106 -0.000067058 15 16 0.000757406 0.000000674 0.001368195 16 1 -0.000046253 -0.000004086 -0.000067083 17 1 -0.000040968 0.000002167 -0.000065891 18 8 0.001001546 -0.000000706 0.000855600 19 8 0.000126382 -0.000000425 0.000299369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368195 RMS 0.000338295 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 = 0.004438677 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08371 # 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 -0.787982 0.744380 -0.814614 2 6 0 -0.787875 -0.744091 -0.814829 3 6 0 -1.893478 -1.416587 -0.111119 4 6 0 -2.878270 -0.729306 0.498406 5 6 0 -2.878395 0.728914 0.498585 6 6 0 -1.893712 1.416513 -0.110758 7 6 0 0.168430 1.472584 -1.416100 8 6 0 0.168613 -1.471983 -1.416572 9 1 0 -1.876872 -2.506756 -0.112883 10 1 0 -3.698084 -1.229485 1.012491 11 1 0 -3.698302 1.228826 1.012782 12 1 0 -1.877292 2.506686 -0.112253 13 1 0 0.179340 2.553131 -1.413863 14 1 0 0.992131 -1.049840 -1.976084 15 16 0 1.970330 0.000005 0.626506 16 1 0 0.992038 1.050719 -1.975691 17 1 0 0.179677 -2.552530 -1.414649 18 8 0 1.557422 -0.000373 1.968417 19 8 0 3.148621 -0.000002 -0.140810 --------------------------------------------------------------------- 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 2.527212 2.833100 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218535 3.674535 8 C 2.487909 1.344169 2.441207 3.674535 4.218534 9 H 3.499713 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470451 2.134036 1.089292 2.184334 11 H 3.470451 3.962720 3.393929 2.184334 1.089292 12 H 2.187608 3.499713 3.923306 3.441875 2.129743 13 H 2.136911 3.487981 4.663944 4.876489 4.041654 14 H 2.781554 2.147189 3.455335 4.604982 4.926351 15 S 3.199876 3.199815 4.180889 4.904817 4.904876 16 H 2.147187 2.781552 4.229708 4.926351 4.604981 17 H 3.487982 2.136912 2.699542 4.041654 4.876489 18 O 3.714948 3.714834 4.270696 4.729445 4.729560 19 O 4.062630 4.062508 5.237400 6.104417 6.104513 6 7 8 9 10 6 C 0.000000 7 C 2.441207 0.000000 8 C 3.781765 2.944567 0.000000 9 H 3.923306 4.660127 2.637113 0.000000 10 H 3.393929 5.305579 4.572800 2.492931 0.000000 11 H 2.134036 4.572800 5.305578 4.305729 2.458311 12 H 1.090297 2.637113 4.660127 5.013442 4.305729 13 H 2.699542 1.080604 4.025129 5.614535 5.935469 14 H 4.229709 2.711953 1.081408 3.718239 5.564349 15 S 4.181014 3.096380 3.096305 4.650969 5.813050 16 H 3.455334 1.081407 2.711950 4.935213 6.010475 17 H 4.663944 4.025129 1.080605 2.434355 4.762194 18 O 4.270932 3.943838 3.943676 4.733724 5.481319 19 O 5.237609 3.560395 3.560161 5.616064 7.051178 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 4.762194 2.434354 0.000000 14 H 6.010475 4.935214 3.736057 0.000000 15 S 5.813140 4.651173 3.726822 2.971957 0.000000 16 H 5.564349 3.718238 1.798157 2.100560 2.971951 17 H 5.935469 5.614536 5.105660 1.798156 3.726685 18 O 5.481496 4.734110 4.456378 4.120683 1.404000 19 O 7.051323 5.616414 4.117740 3.020073 1.406110 16 17 18 19 16 H 0.000000 17 H 3.736054 0.000000 18 O 4.120734 4.456099 0.000000 19 O 3.020208 4.117364 2.642112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6224295 0.6179362 0.6155939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4533602004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109508582560E-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= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305692 0.000005171 -0.000423928 2 6 -0.000305649 -0.000005020 -0.000423869 3 6 -0.000142336 0.000010735 -0.000153649 4 6 0.000072885 -0.000008487 0.000150062 5 6 0.000072873 0.000008477 0.000150087 6 6 -0.000142370 -0.000010673 -0.000153638 7 6 -0.000448975 -0.000015764 -0.000651721 8 6 -0.000448810 0.000015961 -0.000651499 9 1 -0.000013893 0.000001283 -0.000017093 10 1 0.000023981 0.000001770 0.000029469 11 1 0.000023982 -0.000001775 0.000029473 12 1 -0.000013897 -0.000001277 -0.000017090 13 1 -0.000038853 -0.000001810 -0.000061237 14 1 -0.000044505 0.000003348 -0.000063777 15 16 0.000726231 0.000000722 0.001303674 16 1 -0.000044523 -0.000003328 -0.000063802 17 1 -0.000038833 0.000001827 -0.000061210 18 8 0.000960955 -0.000000718 0.000810443 19 8 0.000107428 -0.000000441 0.000269306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303674 RMS 0.000320652 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 = 0.004477147 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32801 # 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 -0.793407 0.744378 -0.822193 2 6 0 -0.793298 -0.744087 -0.822407 3 6 0 -1.895867 -1.416593 -0.113938 4 6 0 -2.877202 -0.729313 0.501127 5 6 0 -2.877327 0.728921 0.501306 6 6 0 -1.896102 1.416521 -0.113576 7 6 0 0.160435 1.472393 -1.427857 8 6 0 0.160620 -1.471789 -1.428325 9 1 0 -1.879719 -2.506764 -0.116515 10 1 0 -3.694353 -1.229474 1.019442 11 1 0 -3.694570 1.228814 1.019734 12 1 0 -1.880141 2.506695 -0.115884 13 1 0 0.171114 2.552896 -1.426843 14 1 0 0.982874 -1.048928 -1.989116 15 16 0 1.975244 0.000010 0.635206 16 1 0 0.982777 1.049811 -1.988729 17 1 0 0.171455 -2.552291 -1.427623 18 8 0 1.570340 -0.000383 1.979592 19 8 0 3.150090 -0.000009 -0.137358 --------------------------------------------------------------------- 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 1.473042 2.527220 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441270 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393924 2.184332 1.089287 12 H 2.187607 3.499711 3.923320 3.441886 2.129738 13 H 2.136969 3.487911 4.664008 4.876699 4.041984 14 H 2.780797 2.146841 3.455231 4.604742 4.925860 15 S 3.216135 3.216076 4.189688 4.908780 4.908837 16 H 2.146840 2.780795 4.229017 4.925860 4.604742 17 H 3.487912 2.136969 2.699889 4.041984 4.876699 18 O 3.740584 3.740465 4.289885 4.743187 4.743306 19 O 4.071152 4.071027 5.241083 6.104736 6.104833 6 7 8 9 10 6 C 0.000000 7 C 2.441270 0.000000 8 C 3.781667 2.944183 0.000000 9 H 3.923320 4.659993 2.637234 0.000000 10 H 3.393924 5.305539 4.572865 2.492942 0.000000 11 H 2.134037 4.572865 5.305539 4.305727 2.458287 12 H 1.090293 2.637234 4.659994 5.013459 4.305727 13 H 2.699889 1.080556 4.024699 5.614537 5.935694 14 H 4.229018 2.710808 1.081388 3.718381 5.564213 15 S 4.189809 3.117318 3.117244 4.659371 5.814086 16 H 3.455230 1.081387 2.710805 4.934399 6.009973 17 H 4.664009 4.024699 1.080556 2.434829 4.762609 18 O 4.290127 3.970845 3.970672 4.751685 5.490860 19 O 5.241296 3.573709 3.573466 5.619897 7.049551 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 4.762609 2.434829 0.000000 14 H 6.009973 4.934400 3.734734 0.000000 15 S 5.814173 4.659570 3.744884 2.995353 0.000000 16 H 5.564213 3.718381 1.798270 2.098740 2.995348 17 H 5.935694 5.614538 5.105186 1.798270 3.744751 18 O 5.491040 4.752081 4.481168 4.146710 1.404037 19 O 7.049698 5.620253 4.129696 3.037444 1.406101 16 17 18 19 16 H 0.000000 17 H 3.734732 0.000000 18 O 4.146771 4.480873 0.000000 19 O 3.037588 4.129309 2.641418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120124 0.6149433 0.6141507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1530453931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110939117048E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289201 0.000005206 -0.000398209 2 6 -0.000289150 -0.000005061 -0.000398135 3 6 -0.000134236 0.000010358 -0.000144253 4 6 0.000064455 -0.000007868 0.000132803 5 6 0.000064440 0.000007865 0.000132822 6 6 -0.000134276 -0.000010301 -0.000144250 7 6 -0.000427638 -0.000013876 -0.000613086 8 6 -0.000427474 0.000014059 -0.000612874 9 1 -0.000012920 0.000001205 -0.000015699 10 1 0.000022091 0.000001672 0.000026538 11 1 0.000022092 -0.000001674 0.000026539 12 1 -0.000012921 -0.000001199 -0.000015698 13 1 -0.000036947 -0.000001536 -0.000057134 14 1 -0.000042956 0.000002730 -0.000060743 15 16 0.000698671 0.000000775 0.001245746 16 1 -0.000042974 -0.000002712 -0.000060767 17 1 -0.000036930 0.000001553 -0.000057110 18 8 0.000924991 -0.000000737 0.000769881 19 8 0.000090885 -0.000000457 0.000243630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245746 RMS 0.000305016 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 = 0.004510268 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57231 # 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 -0.798825 0.744376 -0.829696 2 6 0 -0.798715 -0.744081 -0.829909 3 6 0 -1.898252 -1.416597 -0.116727 4 6 0 -2.876218 -0.729319 0.503672 5 6 0 -2.876343 0.728927 0.503852 6 6 0 -1.898488 1.416526 -0.116365 7 6 0 0.152415 1.472230 -1.439523 8 6 0 0.152604 -1.471622 -1.439986 9 1 0 -1.882521 -2.506767 -0.120033 10 1 0 -3.690758 -1.229463 1.026086 11 1 0 -3.690975 1.228802 1.026379 12 1 0 -1.882944 2.506699 -0.119401 13 1 0 0.162872 2.552689 -1.439619 14 1 0 0.973500 -1.048113 -2.002240 15 16 0 1.980219 0.000016 0.643964 16 1 0 0.973400 1.049000 -2.001858 17 1 0 0.163218 -2.552080 -1.440393 18 8 0 1.583439 -0.000394 1.990804 19 8 0 3.151428 -0.000015 -0.134083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833122 2.438248 1.346723 7 C 1.344068 2.487633 3.781580 4.218465 3.674586 8 C 2.487633 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962731 3.393918 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.137022 3.487849 4.664065 4.876887 4.042278 14 H 2.780110 2.146519 3.455127 4.604515 4.925410 15 S 3.232465 3.232408 4.198569 4.912901 4.912957 16 H 2.146518 2.780108 4.228389 4.925409 4.604514 17 H 3.487850 2.137023 2.700199 4.042278 4.876887 18 O 3.766309 3.766185 4.309233 4.757251 4.757372 19 O 4.079521 4.079393 5.244642 6.105009 6.105108 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943852 0.000000 9 H 3.923327 4.659875 2.637335 0.000000 10 H 3.393919 5.305502 4.572918 2.492953 0.000000 11 H 2.134038 4.572918 5.305502 4.305722 2.458265 12 H 1.090289 2.637335 4.659876 5.013467 4.305722 13 H 2.700198 1.080510 4.024325 5.614538 5.935894 14 H 4.228390 2.709790 1.081370 3.718499 5.564076 15 S 4.198686 3.138344 3.138272 4.667806 5.815291 16 H 3.455126 1.081369 2.709787 4.933663 6.009510 17 H 4.664066 4.024325 1.080510 2.435252 4.762978 18 O 4.309482 3.997949 3.997765 4.769739 5.500767 19 O 5.244860 3.586887 3.586636 5.623579 7.047910 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 4.762978 2.435252 0.000000 14 H 6.009510 4.933665 3.733556 0.000000 15 S 5.815376 4.667999 3.763006 3.019016 0.000000 16 H 5.564076 3.718498 1.798374 2.097114 3.019012 17 H 5.935894 5.614539 5.104769 1.798373 3.762876 18 O 5.500953 4.770146 4.506001 4.173025 1.404069 19 O 7.048060 5.623943 4.141521 3.054814 1.406090 16 17 18 19 16 H 0.000000 17 H 3.733553 0.000000 18 O 4.173096 4.505690 0.000000 19 O 3.054968 4.141121 2.640783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017712 0.6126755 0.6119500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8540118781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112298377633E-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= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274639 0.000005233 -0.000375505 2 6 -0.000274598 -0.000005097 -0.000375445 3 6 -0.000127164 0.000009972 -0.000136136 4 6 0.000056949 -0.000007297 0.000117824 5 6 0.000056940 0.000007296 0.000117845 6 6 -0.000127203 -0.000009914 -0.000136142 7 6 -0.000408539 -0.000012386 -0.000578737 8 6 -0.000408369 0.000012562 -0.000578511 9 1 -0.000012074 0.000001134 -0.000014509 10 1 0.000020404 0.000001578 0.000024002 11 1 0.000020405 -0.000001582 0.000024006 12 1 -0.000012079 -0.000001129 -0.000014506 13 1 -0.000035246 -0.000001315 -0.000053539 14 1 -0.000041559 0.000002231 -0.000057927 15 16 0.000673953 0.000000830 0.001193527 16 1 -0.000041577 -0.000002214 -0.000057951 17 1 -0.000035227 0.000001330 -0.000053513 18 8 0.000893126 -0.000000755 0.000733356 19 8 0.000076497 -0.000000477 0.000221862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193527 RMS 0.000291120 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 = 0.004543137 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81661 # 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 -0.804238 0.744372 -0.837127 2 6 0 -0.804127 -0.744075 -0.837338 3 6 0 -1.900635 -1.416597 -0.119491 4 6 0 -2.875316 -0.729325 0.506051 5 6 0 -2.875442 0.728933 0.506231 6 6 0 -1.900872 1.416527 -0.119129 7 6 0 0.144376 1.472089 -1.451097 8 6 0 0.144567 -1.471478 -1.451556 9 1 0 -1.885283 -2.506767 -0.123451 10 1 0 -3.687293 -1.229454 1.032443 11 1 0 -3.687511 1.228791 1.032738 12 1 0 -1.885707 2.506700 -0.122819 13 1 0 0.154619 2.552507 -1.452200 14 1 0 0.964023 -1.047384 -2.015434 15 16 0 1.985252 0.000023 0.652774 16 1 0 0.963918 1.048275 -2.015059 17 1 0 0.154970 -2.551894 -1.452967 18 8 0 1.596716 -0.000406 2.002045 19 8 0 3.152644 -0.000023 -0.130967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833124 2.438252 1.346718 7 C 1.344024 2.487517 3.781501 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218434 9 H 3.499699 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470493 2.134039 1.089277 2.184326 11 H 3.470493 3.962737 3.393911 2.184325 1.089277 12 H 2.187605 3.499699 3.923327 3.441898 2.129727 13 H 2.137071 3.487793 4.664115 4.877056 4.042542 14 H 2.779486 2.146220 3.455023 4.604300 4.924996 15 S 3.248863 3.248808 4.207531 4.917174 4.917227 16 H 2.146219 2.779484 4.227817 4.924995 4.604299 17 H 3.487794 2.137072 2.700476 4.042542 4.877056 18 O 3.792120 3.791991 4.328739 4.771624 4.771749 19 O 4.087749 4.087617 5.248089 6.105242 6.105343 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943567 0.000000 9 H 3.923327 4.659770 2.637419 0.000000 10 H 3.393912 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637419 4.659770 5.013467 4.305716 13 H 2.700476 1.080467 4.023997 5.614537 5.936073 14 H 4.227819 2.708882 1.081352 3.718595 5.563942 15 S 4.207645 3.159443 3.159373 4.676276 5.816659 16 H 3.455023 1.081352 2.708879 4.932996 6.009083 17 H 4.664116 4.023998 1.080467 2.435628 4.763307 18 O 4.328995 4.025137 4.024941 4.787891 5.511029 19 O 5.248311 3.599936 3.599675 5.627125 7.046259 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 4.763308 2.435628 0.000000 14 H 6.009084 4.932998 3.732503 0.000000 15 S 5.816741 4.676463 3.781178 3.042910 0.000000 16 H 5.563941 3.718594 1.798469 2.095658 3.042907 17 H 5.936073 5.614538 5.104401 1.798468 3.781052 18 O 5.511219 4.788309 4.530874 4.199596 1.404099 19 O 7.046411 5.627496 4.153218 3.072172 1.406078 16 17 18 19 16 H 0.000000 17 H 3.732500 0.000000 18 O 4.199677 4.530545 0.000000 19 O 3.072336 4.152804 2.640199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5917105 0.6111681 0.6089573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5563684718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113594356123E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261744 0.000005256 -0.000355445 2 6 -0.000261696 -0.000005123 -0.000355374 3 6 -0.000121041 0.000009598 -0.000129146 4 6 0.000050379 -0.000006807 0.000104863 5 6 0.000050366 0.000006807 0.000104875 6 6 -0.000121078 -0.000009543 -0.000129152 7 6 -0.000391381 -0.000011218 -0.000548087 8 6 -0.000391206 0.000011382 -0.000547859 9 1 -0.000011346 0.000001070 -0.000013499 10 1 0.000018914 0.000001496 0.000021805 11 1 0.000018917 -0.000001499 0.000021810 12 1 -0.000011351 -0.000001065 -0.000013498 13 1 -0.000033710 -0.000001138 -0.000050358 14 1 -0.000040281 0.000001826 -0.000055309 15 16 0.000651478 0.000000899 0.001146235 16 1 -0.000040301 -0.000001809 -0.000055334 17 1 -0.000033687 0.000001151 -0.000050329 18 8 0.000864809 -0.000000781 0.000700291 19 8 0.000063961 -0.000000504 0.000203511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146235 RMS 0.000278713 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 = 0.004590963 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06091 # 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 -0.809648 0.744367 -0.844489 2 6 0 -0.809536 -0.744068 -0.844699 3 6 0 -1.903020 -1.416595 -0.122236 4 6 0 -2.874492 -0.729330 0.508276 5 6 0 -2.874618 0.728937 0.508456 6 6 0 -1.903257 1.416526 -0.121874 7 6 0 0.136319 1.471967 -1.462579 8 6 0 0.136514 -1.471352 -1.463033 9 1 0 -1.888014 -2.506764 -0.126783 10 1 0 -3.683951 -1.229445 1.038534 11 1 0 -3.684169 1.228781 1.038830 12 1 0 -1.888439 2.506699 -0.126151 13 1 0 0.146360 2.552345 -1.464595 14 1 0 0.954455 -1.046728 -2.028679 15 16 0 1.990335 0.000030 0.661627 16 1 0 0.954345 1.047623 -2.028310 17 1 0 0.146716 -2.551729 -1.465356 18 8 0 1.610168 -0.000419 2.013308 19 8 0 3.153744 -0.000031 -0.127992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488434 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438254 1.458267 0.000000 6 C 1.473076 2.527225 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781430 4.218408 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962743 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393903 2.184322 1.089271 12 H 2.187604 3.499689 3.923323 3.441900 2.129721 13 H 2.137117 3.487742 4.664159 4.877208 4.042779 14 H 2.778917 2.145944 3.454922 4.604097 4.924615 15 S 3.265322 3.265269 4.216572 4.921588 4.921640 16 H 2.145942 2.778915 4.227295 4.924614 4.604097 17 H 3.487743 2.137117 2.700725 4.042779 4.877208 18 O 3.818013 3.817878 4.348402 4.786294 4.786423 19 O 4.095848 4.095711 5.251433 6.105436 6.105540 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943319 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393904 5.305437 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637490 4.659675 5.013462 4.305708 13 H 2.700725 1.080427 4.023710 5.614535 5.936234 14 H 4.227297 2.708069 1.081336 3.718674 5.563810 15 S 4.216681 3.180601 3.180534 4.684784 5.818178 16 H 3.454921 1.081336 2.708066 4.932390 6.008691 17 H 4.664159 4.023710 1.080427 2.435964 4.763602 18 O 4.348666 4.052400 4.052190 4.806145 5.521629 19 O 5.251660 3.612860 3.612588 5.630545 7.044595 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 4.763603 2.435965 0.000000 14 H 6.008692 4.932392 3.731559 0.000000 15 S 5.818256 4.684962 3.799392 3.067001 0.000000 16 H 5.563810 3.718674 1.798556 2.094351 3.067000 17 H 5.936234 5.614536 5.104074 1.798556 3.799271 18 O 5.521824 4.806576 4.555782 4.226391 1.404127 19 O 7.044750 5.630924 4.164792 3.089508 1.406065 16 17 18 19 16 H 0.000000 17 H 3.731557 0.000000 18 O 4.226485 4.555434 0.000000 19 O 3.089683 4.164363 2.639658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5818333 0.6096293 0.6059661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2602212603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114833855487E-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= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250309 0.000005253 -0.000337646 2 6 -0.000250259 -0.000005123 -0.000337577 3 6 -0.000115706 0.000009245 -0.000123138 4 6 0.000044669 -0.000006367 0.000093651 5 6 0.000044658 0.000006368 0.000093664 6 6 -0.000115742 -0.000009191 -0.000123149 7 6 -0.000375826 -0.000010293 -0.000520578 8 6 -0.000375642 0.000010450 -0.000520338 9 1 -0.000010723 0.000001016 -0.000012643 10 1 0.000017609 0.000001419 0.000019903 11 1 0.000017611 -0.000001422 0.000019906 12 1 -0.000010728 -0.000001011 -0.000012642 13 1 -0.000032316 -0.000000995 -0.000047530 14 1 -0.000039101 0.000001495 -0.000052865 15 16 0.000630777 0.000000971 0.001103173 16 1 -0.000039121 -0.000001480 -0.000052890 17 1 -0.000032294 0.000001007 -0.000047502 18 8 0.000839449 -0.000000810 0.000670160 19 8 0.000052994 -0.000000532 0.000188041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103173 RMS 0.000267561 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 = 0.004654472 at pt 95 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30521 # 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 -0.815057 0.744361 -0.851789 2 6 0 -0.814944 -0.744059 -0.851998 3 6 0 -1.905409 -1.416591 -0.124968 4 6 0 -2.873740 -0.729334 0.510359 5 6 0 -2.873866 0.728941 0.510540 6 6 0 -1.905647 1.416524 -0.124606 7 6 0 0.128250 1.471861 -1.473969 8 6 0 0.128449 -1.471242 -1.474416 9 1 0 -1.890719 -2.506758 -0.130046 10 1 0 -3.680720 -1.229436 1.044381 11 1 0 -3.680938 1.228772 1.044678 12 1 0 -1.891146 2.506694 -0.129414 13 1 0 0.138100 2.552201 -1.476814 14 1 0 0.944807 -1.046136 -2.041955 15 16 0 1.995464 0.000039 0.670516 16 1 0 0.944693 1.047035 -2.041594 17 1 0 0.138461 -2.551581 -1.477567 18 8 0 1.623791 -0.000432 2.024586 19 8 0 3.154737 -0.000040 -0.125141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487320 3.781366 4.218383 3.674629 8 C 2.487321 1.343946 2.441429 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962748 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187604 3.499677 3.923314 3.441900 2.129715 13 H 2.137159 3.487695 4.664196 4.877346 4.042992 14 H 2.778398 2.145687 3.454824 4.603908 4.924265 15 S 3.281838 3.281787 4.225689 4.926133 4.926182 16 H 2.145685 2.778395 4.226818 4.924264 4.603907 17 H 3.487696 2.137160 2.700950 4.042992 4.877346 18 O 3.843986 3.843845 4.368219 4.801246 4.801379 19 O 4.103829 4.103687 5.254683 6.105592 6.105698 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781366 2.943103 0.000000 9 H 3.923314 4.659589 2.637549 0.000000 10 H 3.393895 5.305408 4.573028 2.492977 0.000000 11 H 2.134042 4.573028 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 2.700950 1.080389 4.023455 5.614531 5.936379 14 H 4.226820 2.707338 1.081321 3.718739 5.563683 15 S 4.225792 3.201807 3.201741 4.693330 5.819833 16 H 3.454823 1.081320 2.707335 4.931838 6.008329 17 H 4.664197 4.023456 1.080390 2.436266 4.763868 18 O 4.368492 4.079727 4.079503 4.824509 5.532548 19 O 5.254916 3.625665 3.625382 5.633851 7.042916 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 4.763868 2.436267 0.000000 14 H 6.008330 4.931840 3.730709 0.000000 15 S 5.819908 4.693501 3.817639 3.091256 0.000000 16 H 5.563683 3.718739 1.798637 2.093171 3.091256 17 H 5.936379 5.614532 5.103782 1.798636 3.817523 18 O 5.532749 4.824954 4.580723 4.253384 1.404153 19 O 7.043075 5.634240 4.176249 3.106813 1.406052 16 17 18 19 16 H 0.000000 17 H 3.730706 0.000000 18 O 4.253491 4.580353 0.000000 19 O 3.107001 4.175803 2.639152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721416 0.6080597 0.6029775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9656717406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116022575680E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240069 0.000005240 -0.000321758 2 6 -0.000240027 -0.000005117 -0.000321683 3 6 -0.000111039 0.000008920 -0.000117919 4 6 0.000039744 -0.000006005 0.000083912 5 6 0.000039733 0.000006009 0.000083926 6 6 -0.000111080 -0.000008867 -0.000117930 7 6 -0.000361616 -0.000009563 -0.000495708 8 6 -0.000361419 0.000009709 -0.000495461 9 1 -0.000010185 0.000000968 -0.000011918 10 1 0.000016467 0.000001355 0.000018246 11 1 0.000016467 -0.000001358 0.000018246 12 1 -0.000010190 -0.000000963 -0.000011919 13 1 -0.000031037 -0.000000880 -0.000045001 14 1 -0.000037994 0.000001231 -0.000050574 15 16 0.000611471 0.000001052 0.001063698 16 1 -0.000038016 -0.000001216 -0.000050600 17 1 -0.000031014 0.000000891 -0.000044972 18 8 0.000816493 -0.000000845 0.000642468 19 8 0.000043311 -0.000000564 0.000174946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063698 RMS 0.000257450 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 = 0.004738889 at pt 95 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54951 # 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 -0.820467 0.744354 -0.859032 2 6 0 -0.820353 -0.744050 -0.859239 3 6 0 -1.907805 -1.416585 -0.127692 4 6 0 -2.873053 -0.729337 0.512311 5 6 0 -2.873179 0.728945 0.512492 6 6 0 -1.908044 1.416519 -0.127331 7 6 0 0.120172 1.471767 -1.485266 8 6 0 0.120375 -1.471144 -1.485708 9 1 0 -1.893406 -2.506751 -0.133252 10 1 0 -3.677591 -1.229429 1.050006 11 1 0 -3.677809 1.228763 1.050304 12 1 0 -1.893834 2.506688 -0.132620 13 1 0 0.129841 2.552071 -1.488866 14 1 0 0.935091 -1.045599 -2.055247 15 16 0 2.000632 0.000048 0.679438 16 1 0 0.934972 1.046502 -2.054893 17 1 0 0.130210 -2.551447 -1.489610 18 8 0 1.637580 -0.000447 2.035872 19 8 0 3.155626 -0.000050 -0.122398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438254 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 C 1.343912 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343912 2.441454 3.674639 4.218360 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393886 2.184313 1.089261 12 H 2.187604 3.499662 3.923302 3.441899 2.129709 13 H 2.137198 3.487651 4.664229 4.877471 4.043187 14 H 2.777921 2.145448 3.454729 4.603730 4.923942 15 S 3.298406 3.298358 4.234877 4.930795 4.930842 16 H 2.145446 2.777918 4.226379 4.923941 4.603729 17 H 3.487652 2.137199 2.701154 4.043186 4.877471 18 O 3.870038 3.869890 4.388190 4.816464 4.816601 19 O 4.111700 4.111554 5.257845 6.105709 6.105818 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942911 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305380 4.305690 2.458191 12 H 1.090274 2.637600 4.659510 5.013439 4.305690 13 H 2.701154 1.080354 4.023228 5.614526 5.936510 14 H 4.226381 2.706677 1.081307 3.718793 5.563562 15 S 4.234975 3.223046 3.222984 4.701918 5.821611 16 H 3.454728 1.081306 2.706674 4.931331 6.007994 17 H 4.664229 4.023228 1.080354 2.436539 4.764108 18 O 4.388472 4.107110 4.106870 4.842986 5.543769 19 O 5.258084 3.638356 3.638060 5.637055 7.041218 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 4.764109 2.436539 0.000000 14 H 6.007996 4.931334 3.729939 0.000000 15 S 5.821682 4.702079 3.835912 3.115647 0.000000 16 H 5.563561 3.718793 1.798711 2.092101 3.115648 17 H 5.936510 5.614526 5.103518 1.798710 3.835802 18 O 5.543976 4.843447 4.605693 4.280547 1.404180 19 O 7.041381 5.637454 4.187592 3.124076 1.406041 16 17 18 19 16 H 0.000000 17 H 3.729936 0.000000 18 O 4.280668 4.605300 0.000000 19 O 3.124278 4.187128 2.638672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626361 0.6064603 0.5999928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6728183431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117165194059E-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=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230839 0.000005212 -0.000307442 2 6 -0.000230785 -0.000005090 -0.000307364 3 6 -0.000106901 0.000008623 -0.000113360 4 6 0.000035499 -0.000005678 0.000075426 5 6 0.000035486 0.000005684 0.000075432 6 6 -0.000106941 -0.000008575 -0.000113381 7 6 -0.000348474 -0.000008981 -0.000473015 8 6 -0.000348271 0.000009120 -0.000472761 9 1 -0.000009717 0.000000927 -0.000011299 10 1 0.000015467 0.000001296 0.000016789 11 1 0.000015468 -0.000001298 0.000016791 12 1 -0.000009722 -0.000000923 -0.000011300 13 1 -0.000029852 -0.000000787 -0.000042712 14 1 -0.000036946 0.000001015 -0.000048422 15 16 0.000593221 0.000001136 0.001027194 16 1 -0.000036967 -0.000001001 -0.000048446 17 1 -0.000029827 0.000000798 -0.000042680 18 8 0.000795438 -0.000000881 0.000616777 19 8 0.000034662 -0.000000598 0.000163776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027194 RMS 0.000248185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004843834 at pt 95 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79381 # 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 -0.825879 0.744347 -0.866224 2 6 0 -0.825764 -0.744040 -0.866429 3 6 0 -1.910209 -1.416579 -0.130414 4 6 0 -2.872425 -0.729340 0.514143 5 6 0 -2.872552 0.728948 0.514325 6 6 0 -1.910449 1.416514 -0.130053 7 6 0 0.112088 1.471682 -1.496473 8 6 0 0.112296 -1.471056 -1.496908 9 1 0 -1.896080 -2.506742 -0.136415 10 1 0 -3.674552 -1.229421 1.055428 11 1 0 -3.674771 1.228755 1.055726 12 1 0 -1.896510 2.506681 -0.135784 13 1 0 0.121590 2.551953 -1.500758 14 1 0 0.925318 -1.045109 -2.068537 15 16 0 2.005833 0.000059 0.688386 16 1 0 0.925194 1.046016 -2.068191 17 1 0 0.121965 -2.551325 -1.501493 18 8 0 1.651533 -0.000464 2.047160 19 8 0 3.156416 -0.000061 -0.119750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218341 3.674648 8 C 2.487156 1.343880 2.441475 3.674648 4.218340 9 H 3.499647 2.187605 1.090272 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089255 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089255 12 H 2.187605 3.499646 3.923287 3.441896 2.129703 13 H 2.137235 3.487610 4.664257 4.877586 4.043364 14 H 2.777481 2.145226 3.454638 4.603564 4.923644 15 S 3.315022 3.314977 4.244135 4.935564 4.935607 16 H 2.145224 2.777478 4.225974 4.923642 4.603563 17 H 3.487610 2.137235 2.701340 4.043364 4.877586 18 O 3.896167 3.896011 4.408312 4.831935 4.832077 19 O 4.119471 4.119319 5.260924 6.105784 6.105896 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942739 0.000000 9 H 3.923287 4.659437 2.637643 0.000000 10 H 3.393876 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637643 4.659437 5.013423 4.305680 13 H 2.701340 1.080321 4.023022 5.614519 5.936630 14 H 4.225977 2.706074 1.081294 3.718838 5.563446 15 S 4.244226 3.244311 3.244252 4.710549 5.823497 16 H 3.454637 1.081293 2.706071 4.930865 6.007685 17 H 4.664257 4.023022 1.080321 2.436787 4.764328 18 O 4.408605 4.134542 4.134285 4.861583 5.555272 19 O 5.261170 3.650935 3.650624 5.640163 7.039495 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 4.764328 2.436787 0.000000 14 H 6.007686 4.930868 3.729236 0.000000 15 S 5.823564 4.710700 3.854204 3.140145 0.000000 16 H 5.563446 3.718838 1.798779 2.091125 3.140147 17 H 5.936630 5.614519 5.103278 1.798778 3.854100 18 O 5.555486 4.862060 4.630689 4.307857 1.404207 19 O 7.039662 5.640574 4.198825 3.141289 1.406031 16 17 18 19 16 H 0.000000 17 H 3.729234 0.000000 18 O 4.307993 4.630271 0.000000 19 O 3.141505 4.198340 2.638214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5533171 0.6048320 0.5970131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3817523048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118265483761E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.12D-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 -0.000222362 0.000005185 -0.000294386 2 6 -0.000222310 -0.000005067 -0.000294302 3 6 -0.000103201 0.000008353 -0.000109309 4 6 0.000031851 -0.000005417 0.000067949 5 6 0.000031840 0.000005424 0.000067953 6 6 -0.000103245 -0.000008305 -0.000109334 7 6 -0.000336195 -0.000008520 -0.000452103 8 6 -0.000335982 0.000008649 -0.000451839 9 1 -0.000009311 0.000000892 -0.000010770 10 1 0.000014588 0.000001246 0.000015498 11 1 0.000014589 -0.000001247 0.000015501 12 1 -0.000009317 -0.000000887 -0.000010769 13 1 -0.000028746 -0.000000713 -0.000040632 14 1 -0.000035928 0.000000839 -0.000046372 15 16 0.000575736 0.000001220 0.000993102 16 1 -0.000035951 -0.000000825 -0.000046398 17 1 -0.000028720 0.000000723 -0.000040601 18 8 0.000775849 -0.000000915 0.000592674 19 8 0.000026815 -0.000000634 0.000154138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993102 RMS 0.000239592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004972342 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03811 # 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 -0.831295 0.744338 -0.873367 2 6 0 -0.831178 -0.744029 -0.873571 3 6 0 -1.912623 -1.416571 -0.133137 4 6 0 -2.871852 -0.729343 0.515865 5 6 0 -2.871978 0.728950 0.516046 6 6 0 -1.912864 1.416507 -0.132777 7 6 0 0.104002 1.471606 -1.507589 8 6 0 0.104215 -1.470976 -1.508018 9 1 0 -1.898747 -2.506732 -0.139547 10 1 0 -3.671594 -1.229414 1.060664 11 1 0 -3.671813 1.228747 1.060963 12 1 0 -1.899179 2.506672 -0.138916 13 1 0 0.113348 2.551844 -1.512500 14 1 0 0.915500 -1.044658 -2.081811 15 16 0 2.011062 0.000071 0.697357 16 1 0 0.915369 1.045569 -2.081474 17 1 0 0.113730 -2.551212 -1.513225 18 8 0 1.665645 -0.000481 2.058447 19 8 0 3.157109 -0.000073 -0.117185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488367 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874990 2.438250 1.458293 0.000000 6 C 1.473118 2.527199 2.833078 2.438250 1.346702 7 C 1.343851 2.487082 3.781198 4.218322 3.674656 8 C 2.487083 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090269 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393866 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.137269 3.487569 4.664281 4.877691 4.043527 14 H 2.777073 2.145019 3.454552 4.603409 4.923367 15 S 3.331682 3.331640 4.253457 4.940428 4.940468 16 H 2.145017 2.777070 4.225599 4.923365 4.603408 17 H 3.487570 2.137269 2.701511 4.043527 4.877690 18 O 3.922372 3.922208 4.428584 4.847647 4.847793 19 O 4.127145 4.126987 5.263924 6.105813 6.105928 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637681 0.000000 10 H 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637681 4.659369 5.013404 4.305669 13 H 2.701511 1.080290 4.022833 5.614510 5.936739 14 H 4.225602 2.705521 1.081281 3.718876 5.563337 15 S 4.253541 3.265590 3.265535 4.719224 5.825479 16 H 3.454551 1.081281 2.705517 4.930434 6.007397 17 H 4.664281 4.022834 1.080290 2.437014 4.764529 18 O 4.428888 4.162017 4.161741 4.880304 5.567044 19 O 5.264178 3.663404 3.663077 5.643183 7.037741 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 4.764530 2.437014 0.000000 14 H 6.007399 4.930437 3.728591 0.000000 15 S 5.825540 4.719363 3.872510 3.164726 0.000000 16 H 5.563336 3.718876 1.798842 2.090227 3.164729 17 H 5.936739 5.614510 5.103057 1.798842 3.872413 18 O 5.567265 4.880799 4.655712 4.335293 1.404236 19 O 7.037912 5.643606 4.209949 3.158437 1.406024 16 17 18 19 16 H 0.000000 17 H 3.728588 0.000000 18 O 4.335445 4.655267 0.000000 19 O 3.158670 4.209441 2.637771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441840 0.6031761 0.5940397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0925602508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119326415186E-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=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-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 -0.000214500 0.000005127 -0.000282328 2 6 -0.000214449 -0.000005012 -0.000282247 3 6 -0.000099821 0.000008107 -0.000105670 4 6 0.000028689 -0.000005178 0.000061312 5 6 0.000028674 0.000005187 0.000061312 6 6 -0.000099863 -0.000008061 -0.000105694 7 6 -0.000324543 -0.000008134 -0.000432595 8 6 -0.000324320 0.000008257 -0.000432322 9 1 -0.000008946 0.000000861 -0.000010302 10 1 0.000013809 0.000001202 0.000014345 11 1 0.000013809 -0.000001204 0.000014346 12 1 -0.000008953 -0.000000857 -0.000010305 13 1 -0.000027701 -0.000000655 -0.000038715 14 1 -0.000034933 0.000000697 -0.000044420 15 16 0.000558791 0.000001321 0.000960928 16 1 -0.000034958 -0.000000683 -0.000044448 17 1 -0.000027674 0.000000664 -0.000038681 18 8 0.000757325 -0.000000961 0.000569803 19 8 0.000019563 -0.000000676 0.000145681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960928 RMS 0.000231520 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 = 0.005121032 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28241 # 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 -0.836715 0.744329 -0.880468 2 6 0 -0.836596 -0.744018 -0.880669 3 6 0 -1.915049 -1.416562 -0.135867 4 6 0 -2.871326 -0.729345 0.517483 5 6 0 -2.871453 0.728953 0.517665 6 6 0 -1.915291 1.416500 -0.135507 7 6 0 0.095916 1.471535 -1.518616 8 6 0 0.096135 -1.470902 -1.519038 9 1 0 -1.901412 -2.506721 -0.142656 10 1 0 -3.668709 -1.229407 1.065729 11 1 0 -3.668927 1.228739 1.066029 12 1 0 -1.901845 2.506662 -0.142026 13 1 0 0.105118 2.551743 -1.524099 14 1 0 0.905645 -1.044241 -2.095057 15 16 0 2.016313 0.000084 0.706349 16 1 0 0.905508 1.045156 -2.094729 17 1 0 0.105508 -2.551108 -1.524813 18 8 0 1.679917 -0.000501 2.069728 19 8 0 3.157704 -0.000087 -0.114695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.874999 2.438246 1.458297 0.000000 6 C 1.473128 2.527189 2.833061 2.438247 1.346700 7 C 1.343824 2.487013 3.781148 4.218306 3.674664 8 C 2.487013 1.343824 2.441511 3.674663 4.218305 9 H 3.499610 2.187606 1.090266 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962764 3.393856 2.184299 1.089245 12 H 2.187605 3.499610 3.923251 3.441887 2.129691 13 H 2.137301 3.487530 4.664301 4.877788 4.043679 14 H 2.776694 2.144826 3.454470 4.603264 4.923109 15 S 3.348381 3.348343 4.262841 4.945377 4.945413 16 H 2.144824 2.776691 4.225249 4.923107 4.603262 17 H 3.487531 2.137301 2.701669 4.043679 4.877787 18 O 3.948654 3.948481 4.449006 4.863588 4.863741 19 O 4.134725 4.134560 5.266846 6.105790 6.105909 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923252 4.659304 2.637715 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305311 4.305658 2.458146 12 H 1.090265 2.637716 4.659303 5.013384 4.305658 13 H 2.701669 1.080261 4.022658 5.614499 5.936840 14 H 4.225252 2.705009 1.081270 3.718909 5.563233 15 S 4.262917 3.286877 3.286826 4.727943 5.827544 16 H 3.454469 1.081269 2.705005 4.930032 6.007128 17 H 4.664301 4.022659 1.080261 2.437223 4.764715 18 O 4.449323 4.189530 4.189235 4.899153 5.579070 19 O 5.267109 3.675760 3.675416 5.646118 7.035947 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 4.764716 2.437224 0.000000 14 H 6.007130 4.930035 3.727993 0.000000 15 S 5.827600 4.728069 3.890826 3.189368 0.000000 16 H 5.563232 3.718909 1.798902 2.089397 3.189373 17 H 5.936840 5.614500 5.102850 1.798901 3.890737 18 O 5.579299 4.899668 4.680762 4.362834 1.404267 19 O 7.036123 5.646555 4.220964 3.175509 1.406019 16 17 18 19 16 H 0.000000 17 H 3.727990 0.000000 18 O 4.363005 4.680287 0.000000 19 O 3.175761 4.220431 2.637340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5352361 0.6014935 0.5910737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8053237111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120350262842E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207075 0.000005073 -0.000271041 2 6 -0.000207019 -0.000004964 -0.000270947 3 6 -0.000096690 0.000007884 -0.000102331 4 6 0.000025933 -0.000004987 0.000055350 5 6 0.000025919 0.000004996 0.000055349 6 6 -0.000096737 -0.000007838 -0.000102362 7 6 -0.000313358 -0.000007822 -0.000414186 8 6 -0.000313124 0.000007938 -0.000413905 9 1 -0.000008617 0.000000835 -0.000009893 10 1 0.000013109 0.000001162 0.000013296 11 1 0.000013110 -0.000001163 0.000013297 12 1 -0.000008624 -0.000000830 -0.000009895 13 1 -0.000026699 -0.000000606 -0.000036928 14 1 -0.000033945 0.000000577 -0.000042540 15 16 0.000542169 0.000001421 0.000930216 16 1 -0.000033969 -0.000000566 -0.000042567 17 1 -0.000026670 0.000000616 -0.000036892 18 8 0.000739542 -0.000001008 0.000547864 19 8 0.000012743 -0.000000717 0.000138116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930216 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 = 0.005293228 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52671 # 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 -0.842140 0.744320 -0.887528 2 6 0 -0.842019 -0.744006 -0.887726 3 6 0 -1.917486 -1.416552 -0.138605 4 6 0 -2.870845 -0.729346 0.519006 5 6 0 -2.870973 0.728954 0.519187 6 6 0 -1.917730 1.416491 -0.138247 7 6 0 0.087835 1.471469 -1.529555 8 6 0 0.088059 -1.470833 -1.529968 9 1 0 -1.904077 -2.506709 -0.145751 10 1 0 -3.665888 -1.229401 1.070635 11 1 0 -3.666107 1.228732 1.070936 12 1 0 -1.904513 2.506652 -0.145122 13 1 0 0.096903 2.551648 -1.535561 14 1 0 0.895764 -1.043852 -2.108260 15 16 0 2.021581 0.000099 0.715359 16 1 0 0.895619 1.044770 -2.107943 17 1 0 0.097302 -2.551009 -1.536264 18 8 0 1.694346 -0.000521 2.081000 19 8 0 3.158201 -0.000102 -0.112275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488325 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438242 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346699 7 C 1.343800 2.486946 3.781101 4.218290 3.674672 8 C 2.486946 1.343800 2.441526 3.674671 4.218290 9 H 3.499591 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962767 3.393846 2.184294 1.089240 12 H 2.187605 3.499590 3.923232 3.441882 2.129686 13 H 2.137331 3.487491 4.664318 4.877878 4.043821 14 H 2.776339 2.144645 3.454392 4.603127 4.922868 15 S 3.365117 3.365083 4.272284 4.950402 4.950434 16 H 2.144643 2.776335 4.224922 4.922865 4.603126 17 H 3.487492 2.137331 2.701817 4.043820 4.877878 18 O 3.975011 3.974828 4.469578 4.879753 4.879911 19 O 4.142210 4.142038 5.269689 6.105711 6.105833 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781100 2.942301 0.000000 9 H 3.923232 4.659241 2.637746 0.000000 10 H 3.393847 5.305292 4.573133 2.493009 0.000000 11 H 2.134057 4.573134 5.305291 4.305647 2.458133 12 H 1.090263 2.637747 4.659241 5.013362 4.305648 13 H 2.701817 1.080233 4.022494 5.614487 5.936934 14 H 4.224925 2.704531 1.081259 3.718939 5.563135 15 S 4.272352 3.308163 3.308118 4.736707 5.829683 16 H 3.454391 1.081259 2.704527 4.929656 6.006877 17 H 4.664318 4.022494 1.080234 2.437418 4.764890 18 O 4.469908 4.217078 4.216760 4.918135 5.591341 19 O 5.269961 3.688001 3.687638 5.648970 7.034106 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 4.764890 2.437419 0.000000 14 H 6.006879 4.929659 3.727436 0.000000 15 S 5.829732 4.736819 3.909147 3.214051 0.000000 16 H 5.563134 3.718939 1.798957 2.088622 3.214057 17 H 5.936933 5.614488 5.102656 1.798956 3.909067 18 O 5.591579 4.918672 4.705838 4.390465 1.404300 19 O 7.034288 5.649422 4.231868 3.192490 1.406017 16 17 18 19 16 H 0.000000 17 H 3.727433 0.000000 18 O 4.390654 4.705330 0.000000 19 O 3.192761 4.231308 2.636916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264724 0.5997854 0.5881162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5201200386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121338709582E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199959 0.000005014 -0.000260327 2 6 -0.000199915 -0.000004906 -0.000260245 3 6 -0.000093721 0.000007678 -0.000099195 4 6 0.000023495 -0.000004828 0.000049923 5 6 0.000023487 0.000004836 0.000049923 6 6 -0.000093775 -0.000007632 -0.000099233 7 6 -0.000302479 -0.000007551 -0.000396608 8 6 -0.000302220 0.000007661 -0.000396296 9 1 -0.000008317 0.000000810 -0.000009527 10 1 0.000012471 0.000001125 0.000012329 11 1 0.000012472 -0.000001128 0.000012330 12 1 -0.000008327 -0.000000808 -0.000009532 13 1 -0.000025728 -0.000000569 -0.000035242 14 1 -0.000032954 0.000000481 -0.000040720 15 16 0.000525715 0.000001524 0.000900580 16 1 -0.000032982 -0.000000468 -0.000040752 17 1 -0.000025693 0.000000578 -0.000035203 18 8 0.000722223 -0.000001057 0.000526586 19 8 0.000006207 -0.000000759 0.000131209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900580 RMS 0.000216435 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 = 0.005492573 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77101 # 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 -0.847569 0.744310 -0.894549 2 6 0 -0.847446 -0.743993 -0.894745 3 6 0 -1.919937 -1.416543 -0.141356 4 6 0 -2.870405 -0.729348 0.520436 5 6 0 -2.870533 0.728956 0.520618 6 6 0 -1.920183 1.416483 -0.140998 7 6 0 0.079760 1.471406 -1.540404 8 6 0 0.079992 -1.470766 -1.540809 9 1 0 -1.906747 -2.506697 -0.148841 10 1 0 -3.663128 -1.229395 1.075392 11 1 0 -3.663347 1.228725 1.075693 12 1 0 -1.907185 2.506641 -0.148213 13 1 0 0.088706 2.551557 -1.546892 14 1 0 0.885866 -1.043486 -2.121410 15 16 0 2.026864 0.000115 0.724388 16 1 0 0.885713 1.044409 -2.121104 17 1 0 0.089116 -2.550915 -1.547581 18 8 0 1.708935 -0.000544 2.092262 19 8 0 3.158595 -0.000118 -0.109921 --------------------------------------------------------------------- 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 2.438238 1.346698 7 C 1.343777 2.486881 3.781055 4.218276 3.674680 8 C 2.486882 1.343777 2.441541 3.674679 4.218275 9 H 3.499570 2.187606 1.090260 2.129681 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393836 2.184288 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129680 13 H 2.137359 3.487452 4.664332 4.877962 4.043954 14 H 2.776004 2.144475 3.454319 4.603000 4.922641 15 S 3.381885 3.381855 4.281784 4.955497 4.955525 16 H 2.144473 2.776000 4.224614 4.922639 4.602998 17 H 3.487453 2.137360 2.701955 4.043954 4.877962 18 O 4.001445 4.001251 4.490302 4.896136 4.896301 19 O 4.149598 4.149417 5.272450 6.105568 6.105694 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781054 2.942172 0.000000 9 H 3.923211 4.659181 2.637775 0.000000 10 H 3.393837 5.305273 4.573151 2.493015 0.000000 11 H 2.134060 4.573151 5.305272 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 2.701956 1.080208 4.022337 5.614474 5.937021 14 H 4.224617 2.704082 1.081249 3.718966 5.563043 15 S 4.281842 3.329443 3.329402 4.745517 5.831887 16 H 3.454318 1.081249 2.704078 4.929302 6.006640 17 H 4.664333 4.022338 1.080208 2.437601 4.765053 18 O 4.490647 4.244657 4.244315 4.937257 5.603852 19 O 5.272732 3.700120 3.699736 5.651738 7.032210 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 4.765054 2.437602 0.000000 14 H 6.006642 4.929305 3.726912 0.000000 15 S 5.831929 4.745614 3.927470 3.238757 0.000000 16 H 5.563042 3.718966 1.799010 2.087895 3.238765 17 H 5.937021 5.614474 5.102472 1.799008 3.927399 18 O 5.604099 4.937817 4.730941 4.418168 1.404336 19 O 7.032398 5.652206 4.242658 3.209362 1.406017 16 17 18 19 16 H 0.000000 17 H 3.726909 0.000000 18 O 4.418379 4.730397 0.000000 19 O 3.209655 4.242067 2.636498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178923 0.5980528 0.5851683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2370227097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122292946083E-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= 26 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193034 0.000004953 -0.000250009 2 6 -0.000192964 -0.000004845 -0.000249893 3 6 -0.000090905 0.000007482 -0.000096261 4 6 0.000021326 -0.000004682 0.000044941 5 6 0.000021307 0.000004693 0.000044931 6 6 -0.000090958 -0.000007444 -0.000096301 7 6 -0.000291781 -0.000007318 -0.000379643 8 6 -0.000291520 0.000007420 -0.000379340 9 1 -0.000008034 0.000000790 -0.000009181 10 1 0.000011881 0.000001094 0.000011430 11 1 0.000011882 -0.000001094 0.000011431 12 1 -0.000008040 -0.000000786 -0.000009186 13 1 -0.000024771 -0.000000538 -0.000033628 14 1 -0.000031947 0.000000397 -0.000038940 15 16 0.000509293 0.000001637 0.000871709 16 1 -0.000031977 -0.000000388 -0.000038970 17 1 -0.000024743 0.000000546 -0.000033591 18 8 0.000705164 -0.000001112 0.000505710 19 8 -0.000000177 -0.000000806 0.000124794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871709 RMS 0.000209225 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 = 0.005718814 at pt 95 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01531 # 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 -0.853001 0.744299 -0.901534 2 6 0 -0.852875 -0.743980 -0.901727 3 6 0 -1.922402 -1.416533 -0.144121 4 6 0 -2.870003 -0.729349 0.521779 5 6 0 -2.870131 0.728957 0.521960 6 6 0 -1.922649 1.416474 -0.143765 7 6 0 0.071697 1.471345 -1.551164 8 6 0 0.071935 -1.470702 -1.551559 9 1 0 -1.909424 -2.506685 -0.151930 10 1 0 -3.660423 -1.229388 1.080006 11 1 0 -3.660643 1.228718 1.080307 12 1 0 -1.909865 2.506630 -0.151304 13 1 0 0.080531 2.551470 -1.558094 14 1 0 0.875960 -1.043141 -2.134496 15 16 0 2.032156 0.000134 0.733433 16 1 0 0.875799 1.044067 -2.134201 17 1 0 0.080951 -2.550824 -1.558770 18 8 0 1.723685 -0.000569 2.103511 19 8 0 3.158880 -0.000136 -0.107631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875023 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438233 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218263 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218262 9 H 3.499548 2.187606 1.090258 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499547 3.923190 3.441870 2.129676 13 H 2.137386 3.487414 4.664344 4.878042 4.044080 14 H 2.775688 2.144315 3.454250 4.602880 4.922428 15 S 3.398681 3.398656 4.291337 4.960656 4.960678 16 H 2.144313 2.775684 4.224322 4.922425 4.602878 17 H 3.487415 2.137387 2.702086 4.044080 4.878042 18 O 4.027956 4.027752 4.511181 4.912735 4.912908 19 O 4.156880 4.156691 5.275125 6.105354 6.105485 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637803 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013315 4.305626 13 H 2.702087 1.080183 4.022186 5.614459 5.937104 14 H 4.224326 2.703656 1.081240 3.718991 5.562956 15 S 4.291385 3.350709 3.350674 4.754373 5.834150 16 H 3.454249 1.081240 2.703652 4.928966 6.006416 17 H 4.664344 4.022187 1.080184 2.437773 4.765208 18 O 4.511542 4.272264 4.271897 4.956522 5.616599 19 O 5.275418 3.712108 3.711701 5.654420 7.030252 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 4.765209 2.437775 0.000000 14 H 6.006419 4.928970 3.726416 0.000000 15 S 5.834184 4.754452 3.945790 3.263469 0.000000 16 H 5.562955 3.718991 1.799059 2.087208 3.263478 17 H 5.937103 5.614459 5.102294 1.799058 3.945730 18 O 5.616857 4.957109 4.756071 4.445931 1.404374 19 O 7.030447 5.654906 4.253325 3.226107 1.406021 16 17 18 19 16 H 0.000000 17 H 3.726412 0.000000 18 O 4.446165 4.755490 0.000000 19 O 3.226424 4.252702 2.636083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094950 0.5962964 0.5822310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9561057679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123213763787E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-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= 26 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186225 0.000004858 -0.000239974 2 6 -0.000186165 -0.000004756 -0.000239864 3 6 -0.000088137 0.000007292 -0.000093389 4 6 0.000019322 -0.000004527 0.000040289 5 6 0.000019308 0.000004541 0.000040280 6 6 -0.000088195 -0.000007252 -0.000093437 7 6 -0.000281140 -0.000007097 -0.000363104 8 6 -0.000280866 0.000007192 -0.000362786 9 1 -0.000007765 0.000000769 -0.000008868 10 1 0.000011327 0.000001065 0.000010582 11 1 0.000011326 -0.000001066 0.000010581 12 1 -0.000007773 -0.000000766 -0.000008873 13 1 -0.000023836 -0.000000512 -0.000032083 14 1 -0.000030922 0.000000328 -0.000037195 15 16 0.000492804 0.000001756 0.000843297 16 1 -0.000030951 -0.000000317 -0.000037226 17 1 -0.000023803 0.000000519 -0.000032044 18 8 0.000688145 -0.000001171 0.000485138 19 8 -0.000006454 -0.000000854 0.000118676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843297 RMS 0.000202129 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 = 0.005962867 at pt 95 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25961 # 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 -0.858435 0.744288 -0.908482 2 6 0 -0.858307 -0.743967 -0.908673 3 6 0 -1.924881 -1.416522 -0.146904 4 6 0 -2.869639 -0.729350 0.523035 5 6 0 -2.869768 0.728958 0.523216 6 6 0 -1.925130 1.416465 -0.146549 7 6 0 0.063648 1.471286 -1.561831 8 6 0 0.063894 -1.470640 -1.562216 9 1 0 -1.912110 -2.506673 -0.155024 10 1 0 -3.657774 -1.229382 1.084480 11 1 0 -3.657994 1.228711 1.084782 12 1 0 -1.912554 2.506619 -0.154400 13 1 0 0.072379 2.551386 -1.569172 14 1 0 0.866056 -1.042813 -2.147506 15 16 0 2.037456 0.000154 0.742496 16 1 0 0.865885 1.043743 -2.147223 17 1 0 0.072810 -2.550737 -1.569834 18 8 0 1.738601 -0.000596 2.114746 19 8 0 3.159051 -0.000155 -0.105406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875028 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346697 7 C 1.343736 2.486757 3.780966 4.218250 3.674697 8 C 2.486758 1.343736 2.441570 3.674697 4.218249 9 H 3.499525 2.187606 1.090255 2.129672 3.441863 10 H 3.962773 3.470634 2.134068 1.089224 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 H 2.137412 3.487375 4.664354 4.878117 4.044201 14 H 2.775388 2.144165 3.454185 4.602766 4.922225 15 S 3.415501 3.415482 4.300944 4.965875 4.965892 16 H 2.144162 2.775383 4.224045 4.922223 4.602764 17 H 3.487376 2.137412 2.702211 4.044200 4.878117 18 O 4.054547 4.054330 4.532219 4.929554 4.929734 19 O 4.164051 4.163852 5.277706 6.105060 6.105197 6 7 8 9 10 6 C 0.000000 7 C 2.441571 0.000000 8 C 3.780966 2.941926 0.000000 9 H 3.923168 4.659065 2.637830 0.000000 10 H 3.393817 5.305238 4.573184 2.493026 0.000000 11 H 2.134068 4.573185 5.305237 4.305615 2.458094 12 H 1.090255 2.637831 4.659064 5.013292 4.305615 13 H 2.702211 1.080160 4.022040 5.614443 5.937181 14 H 4.224049 2.703251 1.081232 3.719015 5.562874 15 S 4.300979 3.371954 3.371925 4.763275 5.836467 16 H 3.454184 1.081232 2.703247 4.928648 6.006205 17 H 4.664354 4.022041 1.080161 2.437937 4.765356 18 O 4.532598 4.299898 4.299503 4.975939 5.629585 19 O 5.278012 3.723955 3.723523 5.657011 7.028224 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 4.765357 2.437939 0.000000 14 H 6.006208 4.928652 3.725944 0.000000 15 S 5.836494 4.763336 3.964104 3.288171 0.000000 16 H 5.562873 3.719016 1.799106 2.086556 3.288181 17 H 5.937181 5.614443 5.102123 1.799105 3.964057 18 O 5.629854 4.976553 4.781230 4.473739 1.404416 19 O 7.028426 5.657517 4.263862 3.242705 1.406028 16 17 18 19 16 H 0.000000 17 H 3.725940 0.000000 18 O 4.473997 4.780607 0.000000 19 O 3.243047 4.263203 2.635669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012802 0.5945170 0.5793050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6774393245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124101640322E-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=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179450 0.000004794 -0.000230124 2 6 -0.000179381 -0.000004692 -0.000230011 3 6 -0.000085425 0.000007115 -0.000090575 4 6 0.000017462 -0.000004426 0.000035899 5 6 0.000017447 0.000004438 0.000035888 6 6 -0.000085484 -0.000007077 -0.000090629 7 6 -0.000270507 -0.000006896 -0.000346860 8 6 -0.000270220 0.000006984 -0.000346527 9 1 -0.000007508 0.000000750 -0.000008565 10 1 0.000010794 0.000001036 0.000009773 11 1 0.000010795 -0.000001036 0.000009773 12 1 -0.000007517 -0.000000747 -0.000008571 13 1 -0.000022898 -0.000000491 -0.000030575 14 1 -0.000029868 0.000000265 -0.000035468 15 16 0.000476198 0.000001881 0.000815168 16 1 -0.000029901 -0.000000257 -0.000035501 17 1 -0.000022863 0.000000497 -0.000030534 18 8 0.000671045 -0.000001234 0.000464682 19 8 -0.000012720 -0.000000906 0.000112756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815168 RMS 0.000195098 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 = 0.006244253 at pt 95 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50391 # 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 -0.863869 0.744277 -0.915394 2 6 0 -0.863739 -0.743953 -0.915581 3 6 0 -1.927376 -1.416512 -0.149705 4 6 0 -2.869312 -0.729350 0.524206 5 6 0 -2.869441 0.728959 0.524387 6 6 0 -1.927627 1.416456 -0.149352 7 6 0 0.055617 1.471228 -1.572405 8 6 0 0.055872 -1.470578 -1.572779 9 1 0 -1.914808 -2.506660 -0.158127 10 1 0 -3.655179 -1.229376 1.088817 11 1 0 -3.655400 1.228705 1.089119 12 1 0 -1.915255 2.506608 -0.157505 13 1 0 0.064255 2.551304 -1.580127 14 1 0 0.856162 -1.042499 -2.160428 15 16 0 2.042759 0.000177 0.751577 16 1 0 0.855982 1.043433 -2.160158 17 1 0 0.064699 -2.550652 -1.580773 18 8 0 1.753688 -0.000626 2.125965 19 8 0 3.159098 -0.000177 -0.103249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527119 2.832968 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674707 8 C 2.486697 1.343718 2.441584 3.674706 4.218237 9 H 3.499502 2.187606 1.090253 2.129668 3.441857 10 H 3.962774 3.470646 2.134071 1.089219 2.184272 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187605 3.499501 3.923146 3.441857 2.129667 13 H 2.137436 3.487336 4.664361 4.878189 4.044316 14 H 2.775101 2.144023 3.454124 4.602660 4.922034 15 S 3.432341 3.432328 4.310601 4.971151 4.971162 16 H 2.144020 2.775096 4.223781 4.922030 4.602657 17 H 3.487338 2.137437 2.702330 4.044316 4.878188 18 O 4.081219 4.080988 4.553421 4.946594 4.946784 19 O 4.171098 4.170888 5.280188 6.104680 6.104822 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941807 0.000000 9 H 3.923147 4.659008 2.637856 0.000000 10 H 3.393807 5.305222 4.573201 2.493033 0.000000 11 H 2.134072 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637857 4.659008 5.013268 4.305604 13 H 2.702330 1.080138 4.021898 5.614426 5.937255 14 H 4.223786 2.702863 1.081225 3.719039 5.562797 15 S 4.310624 3.393172 3.393151 4.772225 5.838838 16 H 3.454123 1.081224 2.702858 4.928343 6.006003 17 H 4.664362 4.021899 1.080139 2.438094 4.765497 18 O 4.553819 4.327556 4.327130 4.995513 5.642814 19 O 5.280506 3.735645 3.735186 5.659505 7.026117 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 4.765499 2.438096 0.000000 14 H 6.006006 4.928348 3.725492 0.000000 15 S 5.838855 4.772264 3.982408 3.312847 0.000000 16 H 5.562795 3.719040 1.799151 2.085932 3.312858 17 H 5.937254 5.614426 5.101956 1.799150 3.982374 18 O 5.643095 4.996158 4.806418 4.501580 1.404459 19 O 7.026327 5.660033 4.274258 3.259131 1.406037 16 17 18 19 16 H 0.000000 17 H 3.725488 0.000000 18 O 4.501865 4.805749 0.000000 19 O 3.259500 4.273559 2.635256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932478 0.5927154 0.5763915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4010951828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124956817505E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172665 0.000004691 -0.000220360 2 6 -0.000172606 -0.000004592 -0.000220247 3 6 -0.000082719 0.000006937 -0.000087785 4 6 0.000015681 -0.000004303 0.000031724 5 6 0.000015673 0.000004317 0.000031718 6 6 -0.000082787 -0.000006898 -0.000087851 7 6 -0.000259803 -0.000006686 -0.000330812 8 6 -0.000259488 0.000006766 -0.000330447 9 1 -0.000007257 0.000000731 -0.000008276 10 1 0.000010275 0.000001009 0.000008994 11 1 0.000010276 -0.000001010 0.000008994 12 1 -0.000007267 -0.000000729 -0.000008284 13 1 -0.000021968 -0.000000471 -0.000029110 14 1 -0.000028784 0.000000216 -0.000033756 15 16 0.000459453 0.000002004 0.000787156 16 1 -0.000028818 -0.000000205 -0.000033790 17 1 -0.000021926 0.000000477 -0.000029064 18 8 0.000653752 -0.000001298 0.000444241 19 8 -0.000019023 -0.000000955 0.000106954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787156 RMS 0.000188088 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 = 0.006554004 at pt 143 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74822 # 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 -0.869303 0.744265 -0.922268 2 6 0 -0.869169 -0.743939 -0.922451 3 6 0 -1.929887 -1.416502 -0.152528 4 6 0 -2.869023 -0.729351 0.525290 5 6 0 -2.869154 0.728960 0.525470 6 6 0 -1.930140 1.416447 -0.152177 7 6 0 0.047610 1.471171 -1.582882 8 6 0 0.047875 -1.470518 -1.583243 9 1 0 -1.917520 -2.506647 -0.161242 10 1 0 -3.652641 -1.229370 1.093015 11 1 0 -3.652862 1.228698 1.093318 12 1 0 -1.917970 2.506596 -0.160624 13 1 0 0.056162 2.551225 -1.590959 14 1 0 0.846290 -1.042198 -2.173250 15 16 0 2.048063 0.000202 0.760676 16 1 0 0.846098 1.043136 -2.172996 17 1 0 0.056620 -2.550569 -1.591586 18 8 0 1.768952 -0.000658 2.137169 19 8 0 3.159011 -0.000201 -0.101165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875038 2.438218 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486638 3.780881 4.218227 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218226 9 H 3.499478 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134075 1.089214 2.184265 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923124 3.441850 2.129664 13 H 2.137460 3.487297 4.664368 4.878257 4.044427 14 H 2.774827 2.143888 3.454067 4.602559 4.921851 15 S 3.449196 3.449190 4.320310 4.976484 4.976488 16 H 2.143885 2.774822 4.223529 4.921847 4.602556 17 H 3.487299 2.137461 2.702444 4.044427 4.878256 18 O 4.107974 4.107728 4.574793 4.963865 4.964064 19 O 4.178008 4.177786 5.282559 6.104204 6.104352 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637883 0.000000 10 H 3.393798 5.305206 4.573218 2.493039 0.000000 11 H 2.134076 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637884 4.658952 5.013243 4.305594 13 H 2.702445 1.080117 4.021759 5.614408 5.937325 14 H 4.223534 2.702490 1.081218 3.719063 5.562724 15 S 4.320318 3.414356 3.414342 4.781221 5.841261 16 H 3.454065 1.081218 2.702485 4.928052 6.005811 17 H 4.664368 4.021760 1.080118 2.438245 4.765633 18 O 4.575212 4.355236 4.354775 5.015252 5.656293 19 O 5.282892 3.747164 3.746673 5.661895 7.023925 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 4.765635 2.438247 0.000000 14 H 6.005814 4.928057 3.725058 0.000000 15 S 5.841267 4.781237 4.000697 3.337481 0.000000 16 H 5.562722 3.719063 1.799194 2.085334 3.337494 17 H 5.937325 5.614408 5.101794 1.799193 4.000677 18 O 5.656589 5.015932 4.831635 4.529440 1.404506 19 O 7.024144 5.662447 4.284499 3.275359 1.406050 16 17 18 19 16 H 0.000000 17 H 3.725054 0.000000 18 O 4.529756 4.830915 0.000000 19 O 3.275760 4.283756 2.634845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853983 0.5908922 0.5734910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1271467213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125779370325E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-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= 26 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165830 0.000004600 -0.000210646 2 6 -0.000165756 -0.000004500 -0.000210512 3 6 -0.000080032 0.000006756 -0.000085015 4 6 0.000013959 -0.000004195 0.000027732 5 6 0.000013944 0.000004210 0.000027716 6 6 -0.000080104 -0.000006721 -0.000085083 7 6 -0.000249004 -0.000006479 -0.000314886 8 6 -0.000248669 0.000006553 -0.000314507 9 1 -0.000007006 0.000000713 -0.000007986 10 1 0.000009762 0.000000981 0.000008242 11 1 0.000009763 -0.000000982 0.000008241 12 1 -0.000007016 -0.000000710 -0.000007994 13 1 -0.000021023 -0.000000453 -0.000027654 14 1 -0.000027668 0.000000167 -0.000032055 15 16 0.000442541 0.000002138 0.000759135 16 1 -0.000027705 -0.000000159 -0.000032091 17 1 -0.000020982 0.000000458 -0.000027607 18 8 0.000636209 -0.000001367 0.000423734 19 8 -0.000025384 -0.000001010 0.000101236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759135 RMS 0.000181075 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 = 0.006905360 at pt 143 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99252 # 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 -0.874732 0.744253 -0.929103 2 6 0 -0.874596 -0.743925 -0.929282 3 6 0 -1.932415 -1.416491 -0.155373 4 6 0 -2.868776 -0.729351 0.526286 5 6 0 -2.868907 0.728960 0.526466 6 6 0 -1.932670 1.416438 -0.155024 7 6 0 0.039632 1.471115 -1.593257 8 6 0 0.039907 -1.470459 -1.593605 9 1 0 -1.920246 -2.506634 -0.164374 10 1 0 -3.650163 -1.229365 1.097073 11 1 0 -3.650384 1.228692 1.097376 12 1 0 -1.920701 2.506585 -0.163758 13 1 0 0.048104 2.551147 -1.601666 14 1 0 0.836448 -1.041909 -2.185961 15 16 0 2.053367 0.000230 0.769795 16 1 0 0.836244 1.042850 -2.185724 17 1 0 0.048578 -2.550488 -1.602273 18 8 0 1.784401 -0.000694 2.148356 19 8 0 3.158779 -0.000227 -0.099160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438213 1.458311 0.000000 6 C 1.473181 2.527086 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780840 4.218216 3.674726 8 C 2.486579 1.343685 2.441613 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129661 3.441844 10 H 3.962773 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393787 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441843 2.129660 13 H 2.137482 3.487258 4.664372 4.878322 4.044534 14 H 2.774565 2.143760 3.454013 4.602463 4.921676 15 S 3.466063 3.466064 4.330068 4.981875 4.981871 16 H 2.143757 2.774559 4.223287 4.921673 4.602460 17 H 3.487260 2.137483 2.702554 4.044534 4.878322 18 O 4.134815 4.134552 4.596343 4.981376 4.981586 19 O 4.184766 4.184531 5.284810 6.103623 6.103778 6 7 8 9 10 6 C 0.000000 7 C 2.441614 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923103 4.658897 2.637908 0.000000 10 H 3.393788 5.305190 4.573235 2.493045 0.000000 11 H 2.134079 4.573236 5.305189 4.305583 2.458056 12 H 1.090247 2.637910 4.658896 5.013219 4.305583 13 H 2.702555 1.080098 4.021622 5.614389 5.937392 14 H 4.223292 2.702130 1.081212 3.719086 5.562655 15 S 4.330061 3.435498 3.435492 4.790266 5.843737 16 H 3.454011 1.081212 2.702124 4.927771 6.005627 17 H 4.664373 4.021623 1.080099 2.438390 4.765765 18 O 4.596786 4.382934 4.382436 5.035164 5.670036 19 O 5.285160 3.758490 3.757966 5.664170 7.021640 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 4.765766 2.438392 0.000000 14 H 6.005630 4.927777 3.724639 0.000000 15 S 5.843732 4.790256 4.018966 3.362059 0.000000 16 H 5.562653 3.719087 1.799235 2.084759 3.362074 17 H 5.937392 5.614389 5.101635 1.799234 4.018961 18 O 5.670347 5.035881 4.856880 4.557308 1.404555 19 O 7.021868 5.664750 4.294570 3.291361 1.406065 16 17 18 19 16 H 0.000000 17 H 3.724635 0.000000 18 O 4.557657 4.856105 0.000000 19 O 3.291797 4.293778 2.634434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4777324 0.5890477 0.5706045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8556690326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126569268111E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158926 0.000004494 -0.000200938 2 6 -0.000158848 -0.000004395 -0.000200796 3 6 -0.000077325 0.000006572 -0.000082214 4 6 0.000012249 -0.000004082 0.000023879 5 6 0.000012232 0.000004098 0.000023859 6 6 -0.000077401 -0.000006538 -0.000082289 7 6 -0.000238075 -0.000006263 -0.000299032 8 6 -0.000237720 0.000006331 -0.000298634 9 1 -0.000006758 0.000000693 -0.000007702 10 1 0.000009249 0.000000954 0.000007509 11 1 0.000009250 -0.000000954 0.000007508 12 1 -0.000006769 -0.000000691 -0.000007711 13 1 -0.000020076 -0.000000436 -0.000026222 14 1 -0.000026523 0.000000125 -0.000030364 15 16 0.000425502 0.000002276 0.000731052 16 1 -0.000026562 -0.000000117 -0.000030401 17 1 -0.000020033 0.000000441 -0.000026172 18 8 0.000618356 -0.000001440 0.000403107 19 8 -0.000031823 -0.000001066 0.000095562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731052 RMS 0.000174043 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 = 0.007302742 at pt 143 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23682 # 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 -0.880156 0.744241 -0.935896 2 6 0 -0.880015 -0.743910 -0.936071 3 6 0 -1.934961 -1.416481 -0.158242 4 6 0 -2.868572 -0.729351 0.527191 5 6 0 -2.868703 0.728960 0.527370 6 6 0 -1.935219 1.416429 -0.157896 7 6 0 0.031687 1.471059 -1.603525 8 6 0 0.031974 -1.470400 -1.603858 9 1 0 -1.922990 -2.506622 -0.167523 10 1 0 -3.647750 -1.229359 1.100984 11 1 0 -3.647972 1.228685 1.101288 12 1 0 -1.923449 2.506573 -0.166911 13 1 0 0.040087 2.551070 -1.612245 14 1 0 0.826648 -1.041630 -2.198549 15 16 0 2.058669 0.000261 0.778935 16 1 0 0.826429 1.042574 -2.198329 17 1 0 0.040578 -2.550408 -1.612830 18 8 0 1.800046 -0.000733 2.159526 19 8 0 3.158387 -0.000256 -0.097240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875047 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527069 2.832910 2.438209 1.346698 7 C 1.343670 2.486521 3.780799 4.218205 3.674737 8 C 2.486521 1.343670 2.441628 3.674736 4.218204 9 H 3.499430 2.187604 1.090246 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184253 11 H 3.470678 3.962770 3.393777 2.184252 1.089204 12 H 2.187604 3.499429 3.923081 3.441837 2.129657 13 H 2.137504 3.487219 4.664376 4.878385 4.044638 14 H 2.774313 2.143639 3.453962 4.602372 4.921509 15 S 3.482936 3.482944 4.339878 4.987325 4.987312 16 H 2.143636 2.774307 4.223054 4.921505 4.602369 17 H 3.487221 2.137505 2.702660 4.044637 4.878384 18 O 4.161743 4.161462 4.618081 4.999139 4.999361 19 O 4.191354 4.191104 5.286929 6.102928 6.103091 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923081 4.658842 2.637934 0.000000 10 H 3.393778 5.305175 4.573252 2.493052 0.000000 11 H 2.134083 4.573253 5.305174 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 2.702661 1.080079 4.021487 5.614369 5.937457 14 H 4.223060 2.701782 1.081207 3.719110 5.562589 15 S 4.339853 3.456591 3.456593 4.799359 5.846272 16 H 3.453960 1.081206 2.701776 4.927502 6.005450 17 H 4.664376 4.021488 1.080080 2.438530 4.765891 18 O 4.618549 4.410648 4.410109 5.055258 5.684058 19 O 5.287297 3.769604 3.769043 5.666322 7.019255 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 4.765893 2.438532 0.000000 14 H 6.005454 4.927508 3.724235 0.000000 15 S 5.846254 4.799321 4.037208 3.386565 0.000000 16 H 5.562587 3.719110 1.799275 2.084204 3.386582 17 H 5.937456 5.614369 5.101479 1.799274 4.037220 18 O 5.684385 5.056017 4.882152 4.585170 1.404606 19 O 7.019494 5.666931 4.304451 3.307108 1.406082 16 17 18 19 16 H 0.000000 17 H 3.724231 0.000000 18 O 4.585556 4.881316 0.000000 19 O 3.307582 4.303606 2.634025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702516 0.5871824 0.5677327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5867419881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127326426959E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-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= 26 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151942 0.000004381 -0.000191221 2 6 -0.000151859 -0.000004284 -0.000191068 3 6 -0.000074603 0.000006381 -0.000079385 4 6 0.000010532 -0.000003966 0.000020150 5 6 0.000010515 0.000003983 0.000020127 6 6 -0.000074684 -0.000006348 -0.000079468 7 6 -0.000227019 -0.000006038 -0.000283234 8 6 -0.000226642 0.000006100 -0.000282816 9 1 -0.000006511 0.000000674 -0.000007418 10 1 0.000008731 0.000000925 0.000006794 11 1 0.000008732 -0.000000925 0.000006793 12 1 -0.000006522 -0.000000672 -0.000007428 13 1 -0.000019123 -0.000000420 -0.000024804 14 1 -0.000025346 0.000000086 -0.000028679 15 16 0.000408364 0.000002419 0.000702861 16 1 -0.000025388 -0.000000079 -0.000028719 17 1 -0.000019077 0.000000424 -0.000024752 18 8 0.000600182 -0.000001517 0.000382331 19 8 -0.000038341 -0.000001125 0.000089936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702861 RMS 0.000166987 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 = 0.007754825 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48112 # 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 -0.885570 0.744229 -0.942644 2 6 0 -0.885425 -0.743896 -0.942814 3 6 0 -1.937527 -1.416471 -0.161136 4 6 0 -2.868416 -0.729351 0.528000 5 6 0 -2.868548 0.728961 0.528179 6 6 0 -1.937788 1.416420 -0.160793 7 6 0 0.023783 1.471005 -1.613679 8 6 0 0.024082 -1.470342 -1.613996 9 1 0 -1.925751 -2.506609 -0.170691 10 1 0 -3.645409 -1.229353 1.104744 11 1 0 -3.645632 1.228679 1.105047 12 1 0 -1.926215 2.506562 -0.170084 13 1 0 0.032115 2.550996 -1.622692 14 1 0 0.816901 -1.041361 -2.210999 15 16 0 2.063966 0.000295 0.788097 16 1 0 0.816667 1.042308 -2.210799 17 1 0 0.032626 -2.550331 -1.623253 18 8 0 1.815897 -0.000776 2.170676 19 8 0 3.157823 -0.000287 -0.095416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875050 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473192 2.527052 2.832891 2.438203 1.346698 7 C 1.343657 2.486464 3.780758 4.218195 3.674747 8 C 2.486464 1.343656 2.441642 3.674746 4.218194 9 H 3.499405 2.187604 1.090243 2.129655 3.441830 10 H 3.962769 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393768 2.184245 1.089199 12 H 2.187603 3.499404 3.923059 3.441830 2.129655 13 H 2.137526 3.487180 4.664379 4.878446 4.044738 14 H 2.774070 2.143524 3.453914 4.602285 4.921349 15 S 3.499810 3.499827 4.349738 4.992838 4.992816 16 H 2.143520 2.774063 4.222831 4.921345 4.602282 17 H 3.487182 2.137527 2.702763 4.044737 4.878445 18 O 4.188761 4.188460 4.640014 5.017170 5.017404 19 O 4.197753 4.197487 5.288903 6.102109 6.102281 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923060 4.658788 2.637959 0.000000 10 H 3.393769 5.305160 4.573269 2.493059 0.000000 11 H 2.134087 4.573270 5.305159 4.305563 2.458031 12 H 1.090243 2.637961 4.658788 5.013171 4.305563 13 H 2.702764 1.080061 4.021355 5.614349 5.937518 14 H 4.222836 2.701445 1.081203 3.719133 5.562527 15 S 4.349695 3.477623 3.477636 4.808502 5.848869 16 H 3.453912 1.081202 2.701439 4.927242 6.005280 17 H 4.664379 4.021356 1.080062 2.438665 4.766014 18 O 4.640512 4.438374 4.437789 5.075543 5.698375 19 O 5.289290 3.780481 3.779878 5.668337 7.016763 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 4.766016 2.438668 0.000000 14 H 6.005285 4.927248 3.723845 0.000000 15 S 5.848837 4.808433 4.055416 3.410982 0.000000 16 H 5.562525 3.719134 1.799314 2.083669 3.411001 17 H 5.937517 5.614349 5.101326 1.799312 4.055447 18 O 5.698721 5.076348 4.907449 4.613013 1.404658 19 O 7.017013 5.668978 4.314124 3.322566 1.406101 16 17 18 19 16 H 0.000000 17 H 3.723840 0.000000 18 O 4.613439 4.906546 0.000000 19 O 3.323081 4.313220 2.633618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629578 0.5852965 0.5648763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3204521829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128050751370E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144880 0.000004264 -0.000181489 2 6 -0.000144788 -0.000004166 -0.000181321 3 6 -0.000071869 0.000006181 -0.000076530 4 6 0.000008795 -0.000003846 0.000016539 5 6 0.000008777 0.000003866 0.000016515 6 6 -0.000071959 -0.000006151 -0.000076626 7 6 -0.000215842 -0.000005802 -0.000267490 8 6 -0.000215449 0.000005857 -0.000267062 9 1 -0.000006263 0.000000654 -0.000007132 10 1 0.000008205 0.000000895 0.000006097 11 1 0.000008206 -0.000000894 0.000006097 12 1 -0.000006274 -0.000000650 -0.000007141 13 1 -0.000018158 -0.000000403 -0.000023393 14 1 -0.000024142 0.000000048 -0.000027004 15 16 0.000391176 0.000002570 0.000674553 16 1 -0.000024188 -0.000000044 -0.000027047 17 1 -0.000018115 0.000000406 -0.000023342 18 8 0.000581691 -0.000001592 0.000361393 19 8 -0.000044924 -0.000001193 0.000084381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674553 RMS 0.000159910 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 = 0.008272875 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72542 # 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 -0.890971 0.744217 -0.949344 2 6 0 -0.890822 -0.743881 -0.949509 3 6 0 -1.940114 -1.416461 -0.164056 4 6 0 -2.868313 -0.729350 0.528710 5 6 0 -2.868447 0.728961 0.528887 6 6 0 -1.940379 1.416411 -0.163717 7 6 0 0.015926 1.470951 -1.623713 8 6 0 0.016239 -1.470285 -1.624012 9 1 0 -1.928533 -2.506596 -0.173881 10 1 0 -3.643150 -1.229347 1.108343 11 1 0 -3.643373 1.228672 1.108646 12 1 0 -1.929002 2.506550 -0.173279 13 1 0 0.024196 2.550923 -1.633001 14 1 0 0.807219 -1.041100 -2.223299 15 16 0 2.069259 0.000334 0.797282 16 1 0 0.806967 1.042051 -2.223120 17 1 0 0.024727 -2.550255 -1.633536 18 8 0 1.831966 -0.000823 2.181807 19 8 0 3.157071 -0.000323 -0.093696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527035 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468970 2.875051 2.438197 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 C 1.343644 2.486408 3.780719 4.218185 3.674758 8 C 2.486408 1.343643 2.441656 3.674757 4.218183 9 H 3.499380 2.187603 1.090241 2.129653 3.441824 10 H 3.962766 3.470697 2.134090 1.089193 2.184239 11 H 3.470697 3.962765 3.393758 2.184239 1.089194 12 H 2.187602 3.499379 3.923038 3.441824 2.129653 13 H 2.137546 3.487141 4.664380 4.878504 4.044835 14 H 2.773836 2.143414 3.453869 4.602203 4.921195 15 S 3.516678 3.516704 4.359650 4.998418 4.998387 16 H 2.143410 2.773829 4.222615 4.921191 4.602199 17 H 3.487143 2.137548 2.702862 4.044834 4.878503 18 O 4.215872 4.215548 4.662155 5.035485 5.035733 19 O 4.203941 4.203657 5.290717 6.101157 6.101338 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923038 4.658735 2.637984 0.000000 10 H 3.393759 5.305145 4.573286 2.493065 0.000000 11 H 2.134091 4.573287 5.305144 4.305553 2.458019 12 H 1.090240 2.637986 4.658734 5.013147 4.305553 13 H 2.702863 1.080044 4.021225 5.614328 5.937578 14 H 4.222621 2.701120 1.081199 3.719156 5.562468 15 S 4.359586 3.498586 3.498610 4.817695 5.851537 16 H 3.453867 1.081198 2.701113 4.926991 6.005117 17 H 4.664381 4.021227 1.080045 2.438796 4.766133 18 O 4.662684 4.466106 4.465471 5.096029 5.713010 19 O 5.291127 3.791093 3.790446 5.670203 7.014157 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 4.766135 2.438799 0.000000 14 H 6.005122 4.926998 3.723467 0.000000 15 S 5.851489 4.817592 4.073581 3.435293 0.000000 16 H 5.562465 3.719157 1.799351 2.083152 3.435314 17 H 5.937577 5.614329 5.101178 1.799349 4.073633 18 O 5.713377 5.096884 4.932768 4.640823 1.404713 19 O 7.014420 5.670880 4.323565 3.337698 1.406121 16 17 18 19 16 H 0.000000 17 H 3.723462 0.000000 18 O 4.641291 4.931790 0.000000 19 O 3.338259 4.322596 2.633214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558534 0.5833903 0.5620361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0568905993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128742180328E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-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=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137753 0.000004130 -0.000171754 2 6 -0.000137665 -0.000004033 -0.000171583 3 6 -0.000069111 0.000005968 -0.000073625 4 6 0.000007017 -0.000003717 0.000013035 5 6 0.000006993 0.000003740 0.000013000 6 6 -0.000069202 -0.000005936 -0.000073721 7 6 -0.000204560 -0.000005555 -0.000251812 8 6 -0.000204141 0.000005601 -0.000251355 9 1 -0.000006014 0.000000632 -0.000006846 10 1 0.000007669 0.000000864 0.000005418 11 1 0.000007669 -0.000000864 0.000005415 12 1 -0.000006027 -0.000000630 -0.000006859 13 1 -0.000017198 -0.000000386 -0.000022006 14 1 -0.000022915 0.000000018 -0.000025344 15 16 0.000374020 0.000002718 0.000646168 16 1 -0.000022960 -0.000000011 -0.000025386 17 1 -0.000017146 0.000000388 -0.000021948 18 8 0.000562887 -0.000001679 0.000340302 19 8 -0.000051560 -0.000001248 0.000078902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646168 RMS 0.000152823 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 = 0.008866133 at pt 143 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96972 # 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 -0.896356 0.744205 -0.955990 2 6 0 -0.896202 -0.743866 -0.956149 3 6 0 -1.942724 -1.416450 -0.167005 4 6 0 -2.868271 -0.729350 0.529313 5 6 0 -2.868406 0.728961 0.529489 6 6 0 -1.942992 1.416403 -0.166669 7 6 0 0.008124 1.470898 -1.633617 8 6 0 0.008453 -1.470229 -1.633896 9 1 0 -1.931336 -2.506583 -0.177093 10 1 0 -3.640982 -1.229340 1.111770 11 1 0 -3.641206 1.228666 1.112073 12 1 0 -1.931811 2.506539 -0.176498 13 1 0 0.016336 2.550852 -1.643166 14 1 0 0.797614 -1.040849 -2.235430 15 16 0 2.074545 0.000376 0.806491 16 1 0 0.797344 1.041803 -2.235275 17 1 0 0.016891 -2.550180 -1.643672 18 8 0 1.848267 -0.000876 2.192914 19 8 0 3.156112 -0.000361 -0.092092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875054 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527016 2.832853 2.438193 1.346700 7 C 1.343631 2.486353 3.780680 4.218175 3.674768 8 C 2.486353 1.343631 2.441670 3.674767 4.218173 9 H 3.499355 2.187601 1.090239 2.129651 3.441817 10 H 3.962763 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962761 3.393748 2.184231 1.089188 12 H 2.187601 3.499354 3.923016 3.441817 2.129651 13 H 2.137567 3.487103 4.664381 4.878560 4.044929 14 H 2.773611 2.143309 3.453826 4.602124 4.921047 15 S 3.533535 3.533572 4.369615 5.004073 5.004031 16 H 2.143304 2.773604 4.222407 4.921043 4.602120 17 H 3.487105 2.137568 2.702958 4.044928 4.878558 18 O 4.243076 4.242728 4.684514 5.054104 5.054369 19 O 4.209893 4.209590 5.292358 6.100062 6.100253 6 7 8 9 10 6 C 0.000000 7 C 2.441672 0.000000 8 C 3.780679 2.941127 0.000000 9 H 3.923017 4.658682 2.638008 0.000000 10 H 3.393749 5.305131 4.573302 2.493072 0.000000 11 H 2.134094 4.573303 5.305129 4.305543 2.458007 12 H 1.090238 2.638010 4.658682 5.013122 4.305543 13 H 2.702959 1.080027 4.021099 5.614307 5.937635 14 H 4.222414 2.700805 1.081196 3.719179 5.562411 15 S 4.369528 3.519468 3.519503 4.826941 5.854284 16 H 3.453824 1.081195 2.700798 4.926748 6.004960 17 H 4.664382 4.021100 1.080029 2.438922 4.766247 18 O 4.685078 4.493839 4.493149 5.116727 5.727988 19 O 5.292792 3.801413 3.800715 5.671905 7.011431 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 4.766250 2.438925 0.000000 14 H 6.004965 4.926756 3.723102 0.000000 15 S 5.854220 4.826800 4.091695 3.459478 0.000000 16 H 5.562409 3.719180 1.799387 2.082652 3.459501 17 H 5.937633 5.614308 5.101032 1.799386 4.091769 18 O 5.728377 5.117639 4.958104 4.668581 1.404768 19 O 7.011709 5.672621 4.332749 3.352466 1.406144 16 17 18 19 16 H 0.000000 17 H 3.723096 0.000000 18 O 4.669098 4.957044 0.000000 19 O 3.353078 4.331708 2.632815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489417 0.5814638 0.5592127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7961594091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129400708144E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-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=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130580 0.000003989 -0.000162027 2 6 -0.000130481 -0.000003890 -0.000161839 3 6 -0.000066347 0.000005742 -0.000070693 4 6 0.000005188 -0.000003585 0.000009636 5 6 0.000005169 0.000003609 0.000009602 6 6 -0.000066446 -0.000005710 -0.000070801 7 6 -0.000193204 -0.000005292 -0.000236233 8 6 -0.000192759 0.000005332 -0.000235749 9 1 -0.000005765 0.000000608 -0.000006558 10 1 0.000007119 0.000000830 0.000004756 11 1 0.000007120 -0.000000829 0.000004754 12 1 -0.000005780 -0.000000606 -0.000006570 13 1 -0.000016231 -0.000000368 -0.000020628 14 1 -0.000021667 -0.000000012 -0.000023698 15 16 0.000356938 0.000002889 0.000617713 16 1 -0.000021716 0.000000017 -0.000023742 17 1 -0.000016176 0.000000371 -0.000020567 18 8 0.000543833 -0.000001775 0.000319069 19 8 -0.000058217 -0.000001318 0.000073577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617713 RMS 0.000145742 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 = 0.009552697 at pt 143 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21401 # 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 -0.901720 0.744192 -0.962578 2 6 0 -0.901560 -0.743852 -0.962729 3 6 0 -1.945359 -1.416440 -0.169981 4 6 0 -2.868296 -0.729349 0.529802 5 6 0 -2.868432 0.728961 0.529977 6 6 0 -1.945631 1.416394 -0.169651 7 6 0 0.000385 1.470846 -1.643382 8 6 0 0.000732 -1.470174 -1.643639 9 1 0 -1.934162 -2.506570 -0.180329 10 1 0 -3.638919 -1.229334 1.115015 11 1 0 -3.639144 1.228660 1.115317 12 1 0 -1.934644 2.506528 -0.179741 13 1 0 0.008543 2.550783 -1.653177 14 1 0 0.788102 -1.040606 -2.247377 15 16 0 2.079823 0.000424 0.815724 16 1 0 0.787811 1.041563 -2.247248 17 1 0 0.009124 -2.550108 -1.653650 18 8 0 1.864813 -0.000935 2.203997 19 8 0 3.154930 -0.000404 -0.090614 --------------------------------------------------------------------- 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 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875054 2.438186 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346702 7 C 1.343620 2.486299 3.780641 4.218166 3.674779 8 C 2.486299 1.343619 2.441684 3.674777 4.218164 9 H 3.499330 2.187600 1.090237 2.129650 3.441811 10 H 3.962759 3.470713 2.134097 1.089183 2.184225 11 H 3.470713 3.962757 3.393738 2.184224 1.089183 12 H 2.187600 3.499328 3.922995 3.441810 2.129649 13 H 2.137586 3.487065 4.664382 4.878613 4.045020 14 H 2.773394 2.143208 3.453785 4.602049 4.920905 15 S 3.550373 3.550421 4.379636 5.009811 5.009755 16 H 2.143204 2.773386 4.222207 4.920900 4.602045 17 H 3.487067 2.137588 2.703050 4.045019 4.878612 18 O 4.270376 4.270000 4.707105 5.073050 5.073332 19 O 4.215585 4.215259 5.293808 6.098814 6.099017 6 7 8 9 10 6 C 0.000000 7 C 2.441686 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922996 4.658631 2.638031 0.000000 10 H 3.393739 5.305117 4.573318 2.493080 0.000000 11 H 2.134098 4.573319 5.305115 4.305533 2.457994 12 H 1.090236 2.638033 4.658630 5.013098 4.305533 13 H 2.703051 1.080011 4.020976 5.614286 5.937689 14 H 4.222214 2.700500 1.081194 3.719202 5.562357 15 S 4.379523 3.540256 3.540303 4.836240 5.857123 16 H 3.453783 1.081193 2.700493 4.926514 6.004809 17 H 4.664382 4.020977 1.080013 2.439043 4.766358 18 O 4.707708 4.521566 4.520814 5.137648 5.743336 19 O 5.294270 3.811407 3.810653 5.673427 7.008580 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 4.766361 2.439047 0.000000 14 H 6.004814 4.926522 3.722749 0.000000 15 S 5.857039 4.836057 4.109745 3.483515 0.000000 16 H 5.562354 3.719203 1.799423 2.082169 3.483542 17 H 5.937688 5.614286 5.100891 1.799421 4.109844 18 O 5.743751 5.138623 4.983452 4.696270 1.404824 19 O 7.008874 5.674188 4.341648 3.366826 1.406167 16 17 18 19 16 H 0.000000 17 H 3.722743 0.000000 18 O 4.696842 4.982300 0.000000 19 O 3.367495 4.340526 2.632421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4422268 0.5795172 0.5564071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5383702673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130026410810E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123378 0.000003841 -0.000152337 2 6 -0.000123276 -0.000003743 -0.000152137 3 6 -0.000063587 0.000005499 -0.000067744 4 6 0.000003318 -0.000003429 0.000006366 5 6 0.000003293 0.000003456 0.000006322 6 6 -0.000063693 -0.000005469 -0.000067859 7 6 -0.000181810 -0.000005020 -0.000220786 8 6 -0.000181333 0.000005054 -0.000220275 9 1 -0.000005518 0.000000584 -0.000006268 10 1 0.000006559 0.000000794 0.000004118 11 1 0.000006559 -0.000000791 0.000004113 12 1 -0.000005534 -0.000000582 -0.000006284 13 1 -0.000015261 -0.000000350 -0.000019264 14 1 -0.000020400 -0.000000039 -0.000022068 15 16 0.000340016 0.000003041 0.000589259 16 1 -0.000020453 0.000000044 -0.000022117 17 1 -0.000015203 0.000000352 -0.000019200 18 8 0.000524560 -0.000001862 0.000297716 19 8 -0.000064859 -0.000001379 0.000068444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589259 RMS 0.000138688 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 = 0.010348703 at pt 191 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45831 # 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 -0.907059 0.744180 -0.969100 2 6 0 -0.906893 -0.743837 -0.969244 3 6 0 -1.948021 -1.416430 -0.172988 4 6 0 -2.868398 -0.729348 0.530171 5 6 0 -2.868536 0.728961 0.530344 6 6 0 -1.948299 1.416385 -0.172663 7 6 0 -0.007281 1.470796 -1.652995 8 6 0 -0.006914 -1.470121 -1.653227 9 1 0 -1.937013 -2.506558 -0.183589 10 1 0 -3.636974 -1.229328 1.118064 11 1 0 -3.637200 1.228654 1.118365 12 1 0 -1.937503 2.506517 -0.183009 13 1 0 0.000827 2.550716 -1.663024 14 1 0 0.778699 -1.040372 -2.259120 15 16 0 2.085093 0.000477 0.824983 16 1 0 0.778384 1.041332 -2.259021 17 1 0 0.001438 -2.550038 -1.663460 18 8 0 1.881622 -0.001000 2.215051 19 8 0 3.153504 -0.000452 -0.089276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473212 0.000000 4 C 2.875057 2.468999 1.346703 0.000000 5 C 2.468999 2.875055 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438182 1.346703 7 C 1.343609 2.486246 3.780604 4.218156 3.674789 8 C 2.486246 1.343608 2.441697 3.674787 4.218154 9 H 3.499304 2.187598 1.090235 2.129649 3.441804 10 H 3.962754 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962753 3.393728 2.184216 1.089177 12 H 2.187598 3.499303 3.922973 3.441804 2.129648 13 H 2.137606 3.487028 4.664382 4.878665 4.045108 14 H 2.773185 2.143113 3.453746 4.601977 4.920769 15 S 3.567184 3.567245 4.389713 5.015639 5.015570 16 H 2.143108 2.773177 4.222014 4.920764 4.601973 17 H 3.487030 2.137607 2.703140 4.045106 4.878664 18 O 4.297773 4.297366 4.729940 5.092348 5.092649 19 O 4.220988 4.220638 5.295051 6.097402 6.097618 6 7 8 9 10 6 C 0.000000 7 C 2.441699 0.000000 8 C 3.780604 2.940917 0.000000 9 H 3.922974 4.658580 2.638053 0.000000 10 H 3.393729 5.305102 4.573333 2.493087 0.000000 11 H 2.134101 4.573335 5.305100 4.305522 2.457981 12 H 1.090234 2.638055 4.658579 5.013074 4.305523 13 H 2.703141 1.079996 4.020856 5.614265 5.937741 14 H 4.222022 2.700207 1.081193 3.719223 5.562305 15 S 4.389572 3.560933 3.560994 4.845594 5.860066 16 H 3.453744 1.081192 2.700199 4.926289 6.004663 17 H 4.664382 4.020858 1.079998 2.439160 4.766465 18 O 4.730587 4.549277 4.548457 5.158805 5.759086 19 O 5.295543 3.821041 3.820224 5.674754 7.005598 11 12 13 14 15 11 H 0.000000 12 H 2.493086 0.000000 13 H 4.766468 2.439164 0.000000 14 H 6.004669 4.926297 3.722408 0.000000 15 S 5.859961 4.845365 4.127719 3.507381 0.000000 16 H 5.562302 3.719224 1.799457 2.081704 3.507413 17 H 5.937740 5.614265 5.100754 1.799455 4.127844 18 O 5.759528 5.159849 5.008803 4.723869 1.404881 19 O 7.005910 5.675565 4.350231 3.380733 1.406191 16 17 18 19 16 H 0.000000 17 H 3.722402 0.000000 18 O 4.724500 5.007548 0.000000 19 O 3.381464 4.349020 2.632035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4357136 0.5775503 0.5536199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2836484584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130619462923E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116186 0.000003678 -0.000142699 2 6 -0.000116073 -0.000003575 -0.000142482 3 6 -0.000060827 0.000005242 -0.000064775 4 6 0.000001386 -0.000003274 0.000003205 5 6 0.000001360 0.000003303 0.000003159 6 6 -0.000060947 -0.000005212 -0.000064908 7 6 -0.000170412 -0.000004729 -0.000205514 8 6 -0.000169902 0.000004757 -0.000204971 9 1 -0.000005269 0.000000557 -0.000005976 10 1 0.000005988 0.000000754 0.000003503 11 1 0.000005989 -0.000000753 0.000003501 12 1 -0.000005285 -0.000000555 -0.000005991 13 1 -0.000014301 -0.000000331 -0.000017929 14 1 -0.000019120 -0.000000060 -0.000020465 15 16 0.000323357 0.000003218 0.000560892 16 1 -0.000019174 0.000000065 -0.000020511 17 1 -0.000014235 0.000000332 -0.000017856 18 8 0.000505119 -0.000001968 0.000276259 19 8 -0.000071468 -0.000001448 0.000063559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560892 RMS 0.000131684 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 = 0.011281689 at pt 191 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70261 # 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 -0.912368 0.744168 -0.975551 2 6 0 -0.912194 -0.743822 -0.975685 3 6 0 -1.950713 -1.416420 -0.176026 4 6 0 -2.868587 -0.729347 0.530408 5 6 0 -2.868727 0.728961 0.530580 6 6 0 -1.950997 1.416377 -0.175708 7 6 0 -0.014862 1.470748 -1.662444 8 6 0 -0.014472 -1.470070 -1.662647 9 1 0 -1.939893 -2.506545 -0.186874 10 1 0 -3.635164 -1.229321 1.120900 11 1 0 -3.635392 1.228647 1.121200 12 1 0 -1.940392 2.506505 -0.186304 13 1 0 -0.006803 2.550651 -1.672695 14 1 0 0.769422 -1.040146 -2.270637 15 16 0 2.090354 0.000536 0.834266 16 1 0 0.769080 1.041109 -2.270570 17 1 0 -0.006158 -2.549971 -1.673089 18 8 0 1.898710 -0.001073 2.226071 19 8 0 3.151815 -0.000505 -0.088092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469009 1.346704 0.000000 5 C 2.469008 2.875056 2.438175 1.458308 0.000000 6 C 1.473216 2.526961 2.832796 2.438176 1.346704 7 C 1.343599 2.486194 3.780568 4.218147 3.674799 8 C 2.486195 1.343598 2.441710 3.674797 4.218145 9 H 3.499278 2.187597 1.090233 2.129648 3.441797 10 H 3.962750 3.470727 2.134104 1.089171 2.184210 11 H 3.470727 3.962748 3.393717 2.184209 1.089171 12 H 2.187596 3.499277 3.922952 3.441797 2.129647 13 H 2.137625 3.486991 4.664381 4.878715 4.045193 14 H 2.772984 2.143021 3.453710 4.601909 4.920638 15 S 3.583959 3.584033 4.399850 5.021570 5.021485 16 H 2.143016 2.772975 4.221829 4.920632 4.601904 17 H 3.486993 2.137626 2.703226 4.045191 4.878714 18 O 4.325266 4.324824 4.753034 5.112023 5.112347 19 O 4.226074 4.225696 5.296068 6.095818 6.096048 6 7 8 9 10 6 C 0.000000 7 C 2.441712 0.000000 8 C 3.780567 2.940818 0.000000 9 H 3.922953 4.658531 2.638073 0.000000 10 H 3.393719 5.305088 4.573347 2.493094 0.000000 11 H 2.134104 4.573349 5.305086 4.305512 2.457969 12 H 1.090232 2.638076 4.658530 5.013050 4.305513 13 H 2.703227 1.079981 4.020740 5.614243 5.937791 14 H 4.221837 2.699924 1.081192 3.719244 5.562256 15 S 4.399678 3.581483 3.581558 4.855005 5.863128 16 H 3.453707 1.081191 2.699916 4.926071 6.004523 17 H 4.664382 4.020742 1.079984 2.439272 4.766568 18 O 4.753730 4.576960 4.576063 5.180209 5.775271 19 O 5.296594 3.830276 3.829389 5.675868 7.002480 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 4.766571 2.439276 0.000000 14 H 6.004529 4.926080 3.722080 0.000000 15 S 5.862999 4.854725 4.145601 3.531049 0.000000 16 H 5.562252 3.719245 1.799491 2.081255 3.531086 17 H 5.937789 5.614244 5.100622 1.799489 4.145755 18 O 5.775746 5.181332 5.034148 4.751352 1.404938 19 O 7.002812 5.676734 4.358466 3.394135 1.406216 16 17 18 19 16 H 0.000000 17 H 3.722074 0.000000 18 O 4.752051 5.032778 0.000000 19 O 3.394937 4.357154 2.631658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294079 0.5755632 0.5508521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0321342999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131180150601E-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=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109034 0.000003502 -0.000133154 2 6 -0.000108924 -0.000003396 -0.000132936 3 6 -0.000058079 0.000004961 -0.000061805 4 6 -0.000000596 -0.000003088 0.000000189 5 6 -0.000000620 0.000003120 0.000000129 6 6 -0.000058208 -0.000004935 -0.000061945 7 6 -0.000159051 -0.000004426 -0.000190457 8 6 -0.000158496 0.000004449 -0.000189871 9 1 -0.000005028 0.000000529 -0.000005688 10 1 0.000005405 0.000000713 0.000002912 11 1 0.000005402 -0.000000711 0.000002906 12 1 -0.000005045 -0.000000529 -0.000005706 13 1 -0.000013342 -0.000000310 -0.000016606 14 1 -0.000017831 -0.000000075 -0.000018893 15 16 0.000307038 0.000003409 0.000532684 16 1 -0.000017892 0.000000082 -0.000018946 17 1 -0.000013271 0.000000310 -0.000016530 18 8 0.000485579 -0.000002080 0.000254725 19 8 -0.000078006 -0.000001525 0.000058994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532684 RMS 0.000124758 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 = 0.012376824 at pt 191 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94691 # 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 -0.917641 0.744156 -0.981921 2 6 0 -0.917459 -0.743807 -0.982045 3 6 0 -1.953439 -1.416409 -0.179096 4 6 0 -2.868876 -0.729346 0.530506 5 6 0 -2.869018 0.728960 0.530675 6 6 0 -1.953729 1.416368 -0.178785 7 6 0 -0.022348 1.470702 -1.671711 8 6 0 -0.021932 -1.470020 -1.671883 9 1 0 -1.942803 -2.506532 -0.190185 10 1 0 -3.633508 -1.229315 1.123507 11 1 0 -3.633738 1.228641 1.123805 12 1 0 -1.943313 2.506494 -0.189627 13 1 0 -0.014335 2.550589 -1.682174 14 1 0 0.760292 -1.039928 -2.281902 15 16 0 2.095606 0.000603 0.843574 16 1 0 0.759919 1.040895 -2.281873 17 1 0 -0.013651 -2.549905 -1.682521 18 8 0 1.916095 -0.001154 2.237053 19 8 0 3.149838 -0.000564 -0.087074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526944 1.473220 0.000000 4 C 2.875058 2.469018 1.346705 0.000000 5 C 2.469017 2.875056 2.438169 1.458307 0.000000 6 C 1.473220 2.526943 2.832777 2.438171 1.346705 7 C 1.343589 2.486145 3.780533 4.218139 3.674808 8 C 2.486145 1.343588 2.441722 3.674807 4.218136 9 H 3.499253 2.187595 1.090231 2.129647 3.441791 10 H 3.962744 3.470733 2.134106 1.089165 2.184202 11 H 3.470733 3.962743 3.393707 2.184201 1.089166 12 H 2.187594 3.499251 3.922930 3.441790 2.129646 13 H 2.137643 3.486956 4.664380 4.878763 4.045274 14 H 2.772790 2.142933 3.453675 4.601843 4.920513 15 S 3.600688 3.600776 4.410050 5.027615 5.027514 16 H 2.142928 2.772781 4.221650 4.920506 4.601838 17 H 3.486958 2.137645 2.703309 4.045273 4.878762 18 O 4.352854 4.352374 4.776403 5.132106 5.132455 19 O 4.230809 4.230401 5.296841 6.094050 6.094296 6 7 8 9 10 6 C 0.000000 7 C 2.441724 0.000000 8 C 3.780532 2.940722 0.000000 9 H 3.922932 4.658482 2.638092 0.000000 10 H 3.393709 5.305074 4.573360 2.493101 0.000000 11 H 2.134107 4.573363 5.305072 4.305502 2.457956 12 H 1.090230 2.638095 4.658481 5.013026 4.305502 13 H 2.703310 1.079967 4.020629 5.614222 5.937839 14 H 4.221659 2.699653 1.081192 3.719264 5.562208 15 S 4.409844 3.601885 3.601974 4.864476 5.866328 16 H 3.453672 1.081191 2.699643 4.925861 6.004388 17 H 4.664381 4.020632 1.079970 2.439380 4.766667 18 O 4.777153 4.604602 4.603617 5.201874 5.791930 19 O 5.297406 3.839071 3.838104 5.676751 6.999223 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 4.766670 2.439384 0.000000 14 H 6.004394 4.925871 3.721765 0.000000 15 S 5.866173 4.864140 4.163373 3.554486 0.000000 16 H 5.562204 3.719266 1.799523 2.080823 3.554530 17 H 5.937837 5.614223 5.100494 1.799521 4.163557 18 O 5.792440 5.203086 5.059475 4.778691 1.404995 19 O 6.999577 5.677680 4.366316 3.406975 1.406241 16 17 18 19 16 H 0.000000 17 H 3.721758 0.000000 18 O 4.779467 5.057975 0.000000 19 O 3.407858 4.364889 2.631290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233169 0.5735556 0.5481046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7839880587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000373 0.000000 -0.000463 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131708878696E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101927 0.000003310 -0.000123739 2 6 -0.000101801 -0.000003197 -0.000123489 3 6 -0.000055401 0.000004664 -0.000058847 4 6 -0.000002606 -0.000002911 -0.000002693 5 6 -0.000002636 0.000002946 -0.000002756 6 6 -0.000055540 -0.000004637 -0.000059001 7 6 -0.000147783 -0.000004118 -0.000175678 8 6 -0.000147188 0.000004133 -0.000175059 9 1 -0.000004785 0.000000497 -0.000005395 10 1 0.000004809 0.000000668 0.000002347 11 1 0.000004808 -0.000000666 0.000002343 12 1 -0.000004805 -0.000000496 -0.000005414 13 1 -0.000012391 -0.000000290 -0.000015310 14 1 -0.000016541 -0.000000094 -0.000017350 15 16 0.000291119 0.000003603 0.000504674 16 1 -0.000016607 0.000000099 -0.000017406 17 1 -0.000012317 0.000000288 -0.000015231 18 8 0.000466005 -0.000002197 0.000233186 19 8 -0.000084415 -0.000001602 0.000054818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504674 RMS 0.000117935 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 = 0.013659622 at pt 191 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19120 # 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 -0.922873 0.744144 -0.988201 2 6 0 -0.922681 -0.743792 -0.988314 3 6 0 -1.956203 -1.416399 -0.182200 4 6 0 -2.869277 -0.729345 0.530452 5 6 0 -2.869421 0.728960 0.530618 6 6 0 -1.956501 1.416360 -0.181897 7 6 0 -0.029723 1.470658 -1.680780 8 6 0 -0.029278 -1.469973 -1.680915 9 1 0 -1.945748 -2.506519 -0.193523 10 1 0 -3.632027 -1.229308 1.125865 11 1 0 -3.632259 1.228635 1.126161 12 1 0 -1.946270 2.506483 -0.192979 13 1 0 -0.021754 2.550530 -1.691444 14 1 0 0.751330 -1.039719 -2.292889 15 16 0 2.100846 0.000679 0.852903 16 1 0 0.750923 1.040689 -2.292903 17 1 0 -0.021026 -2.549843 -1.691737 18 8 0 1.933798 -0.001247 2.247987 19 8 0 3.147553 -0.000631 -0.086238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875058 2.469026 1.346706 0.000000 5 C 2.469026 2.875056 2.438163 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438165 1.346707 7 C 1.343580 2.486096 3.780498 4.218130 3.674817 8 C 2.486097 1.343579 2.441733 3.674815 4.218127 9 H 3.499227 2.187593 1.090229 2.129646 3.441784 10 H 3.962739 3.470739 2.134109 1.089159 2.184194 11 H 3.470739 3.962737 3.393696 2.184192 1.089160 12 H 2.187592 3.499226 3.922909 3.441784 2.129645 13 H 2.137662 3.486921 4.664379 4.878810 4.045353 14 H 2.772605 2.142850 3.453641 4.601780 4.920392 15 S 3.617358 3.617462 4.420316 5.033789 5.033668 16 H 2.142844 2.772594 4.221478 4.920386 4.601775 17 H 3.486924 2.137663 2.703388 4.045351 4.878808 18 O 4.380535 4.380011 4.800060 5.152629 5.153006 19 O 4.235162 4.234718 5.297352 6.092091 6.092355 6 7 8 9 10 6 C 0.000000 7 C 2.441735 0.000000 8 C 3.780497 2.940631 0.000000 9 H 3.922910 4.658435 2.638109 0.000000 10 H 3.393698 5.305061 4.573373 2.493108 0.000000 11 H 2.134109 4.573375 5.305058 4.305492 2.457943 12 H 1.090227 2.638112 4.658434 5.013002 4.305492 13 H 2.703390 1.079953 4.020523 5.614201 5.937885 14 H 4.221488 2.699392 1.081193 3.719283 5.562162 15 S 4.420071 3.622115 3.622220 4.874010 5.869685 16 H 3.453638 1.081192 2.699382 4.925658 6.004257 17 H 4.664380 4.020525 1.079956 2.439482 4.766762 18 O 4.800872 4.632185 4.631101 5.223815 5.809105 19 O 5.297960 3.847381 3.846325 5.677385 6.995824 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 4.766765 2.439487 0.000000 14 H 6.004265 4.925669 3.721463 0.000000 15 S 5.869501 4.873609 4.181013 3.577657 0.000000 16 H 5.562158 3.719285 1.799555 2.080409 3.577710 17 H 5.937882 5.614202 5.100372 1.799553 4.181231 18 O 5.809655 5.225127 5.084768 4.805852 1.405052 19 O 6.996203 5.678384 4.373741 3.419196 1.406266 16 17 18 19 16 H 0.000000 17 H 3.721455 0.000000 18 O 4.806715 5.083120 0.000000 19 O 3.420169 4.372186 2.630934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174487 0.5715274 0.5453785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5393870989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132206174068E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094926 0.000003099 -0.000114479 2 6 -0.000094793 -0.000002988 -0.000114209 3 6 -0.000052752 0.000004347 -0.000055903 4 6 -0.000004664 -0.000002712 -0.000005429 5 6 -0.000004698 0.000002750 -0.000005496 6 6 -0.000052907 -0.000004318 -0.000056070 7 6 -0.000136639 -0.000003793 -0.000161207 8 6 -0.000136000 0.000003804 -0.000160549 9 1 -0.000004549 0.000000465 -0.000005108 10 1 0.000004205 0.000000620 0.000001815 11 1 0.000004205 -0.000000617 0.000001809 12 1 -0.000004571 -0.000000463 -0.000005128 13 1 -0.000011454 -0.000000267 -0.000014044 14 1 -0.000015252 -0.000000106 -0.000015850 15 16 0.000275718 0.000003806 0.000476981 16 1 -0.000015322 0.000000108 -0.000015911 17 1 -0.000011375 0.000000266 -0.000013960 18 8 0.000446453 -0.000002318 0.000211648 19 8 -0.000090679 -0.000001684 0.000051090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476981 RMS 0.000111244 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 = 0.015173263 at pt 191 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.43549 # 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 -0.928056 0.744132 -0.994380 2 6 0 -0.927854 -0.743777 -0.994480 3 6 0 -1.959010 -1.416388 -0.185338 4 6 0 -2.869806 -0.729343 0.530233 5 6 0 -2.869953 0.728960 0.530396 6 6 0 -1.959316 1.416351 -0.185046 7 6 0 -0.036973 1.470617 -1.689630 8 6 0 -0.036494 -1.469927 -1.689724 9 1 0 -1.948731 -2.506505 -0.196889 10 1 0 -3.630745 -1.229301 1.127952 11 1 0 -3.630979 1.228628 1.128246 12 1 0 -1.949267 2.506472 -0.196360 13 1 0 -0.029046 2.550473 -1.700486 14 1 0 0.742563 -1.039519 -2.303566 15 16 0 2.106075 0.000764 0.862251 16 1 0 0.742115 1.040492 -2.303628 17 1 0 -0.028268 -2.549783 -1.700718 18 8 0 1.951838 -0.001350 2.258866 19 8 0 3.144935 -0.000705 -0.085600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875059 2.469035 1.346708 0.000000 5 C 2.469035 2.875056 2.438157 1.458303 0.000000 6 C 1.473227 2.526906 2.832740 2.438159 1.346708 7 C 1.343571 2.486050 3.780465 4.218122 3.674826 8 C 2.486050 1.343570 2.441744 3.674824 4.218119 9 H 3.499201 2.187590 1.090227 2.129646 3.441777 10 H 3.962733 3.470745 2.134111 1.089153 2.184185 11 H 3.470745 3.962731 3.393685 2.184184 1.089153 12 H 2.187589 3.499200 3.922887 3.441777 2.129644 13 H 2.137680 3.486888 4.664378 4.878854 4.045429 14 H 2.772426 2.142770 3.453609 4.601721 4.920277 15 S 3.633955 3.634077 4.430652 5.040108 5.039966 16 H 2.142763 2.772415 4.221314 4.920270 4.601715 17 H 3.486891 2.137682 2.703465 4.045427 4.878852 18 O 4.408304 4.407730 4.824023 5.173625 5.174034 19 O 4.239094 4.238611 5.297580 6.089932 6.090216 6 7 8 9 10 6 C 0.000000 7 C 2.441746 0.000000 8 C 3.780464 2.940544 0.000000 9 H 3.922889 4.658390 2.638125 0.000000 10 H 3.393687 5.305047 4.573384 2.493116 0.000000 11 H 2.134112 4.573387 5.305044 4.305481 2.457930 12 H 1.090225 2.638128 4.658389 5.012977 4.305481 13 H 2.703467 1.079940 4.020422 5.614181 5.937928 14 H 4.221324 2.699143 1.081195 3.719301 5.562118 15 S 4.430364 3.642146 3.642268 4.883609 5.873224 16 H 3.453606 1.081193 2.699132 4.925464 6.004132 17 H 4.664379 4.020424 1.079943 2.439580 4.766853 18 O 4.824905 4.659687 4.658492 5.246044 5.826840 19 O 5.298237 3.855158 3.854000 5.677751 6.992281 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 4.766857 2.439586 0.000000 14 H 6.004140 4.925476 3.721173 0.000000 15 S 5.873006 4.883137 4.198498 3.600522 0.000000 16 H 5.562114 3.719302 1.799587 2.080011 3.600585 17 H 5.937925 5.614182 5.100256 1.799584 4.198753 18 O 5.827435 5.247469 5.110007 4.832797 1.405107 19 O 6.992689 5.678829 4.380699 3.430729 1.406291 16 17 18 19 16 H 0.000000 17 H 3.721164 0.000000 18 O 4.833758 5.108193 0.000000 19 O 3.431805 4.378997 2.630590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4118134 0.5694781 0.5426748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2985365187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132672686021E-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=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-09 Max=5.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088062 0.000002875 -0.000105405 2 6 -0.000087920 -0.000002755 -0.000105119 3 6 -0.000050164 0.000004006 -0.000052998 4 6 -0.000006760 -0.000002492 -0.000008003 5 6 -0.000006796 0.000002534 -0.000008079 6 6 -0.000050331 -0.000003977 -0.000053181 7 6 -0.000125661 -0.000003458 -0.000147098 8 6 -0.000124974 0.000003462 -0.000146393 9 1 -0.000004318 0.000000430 -0.000004822 10 1 0.000003595 0.000000569 0.000001315 11 1 0.000003593 -0.000000566 0.000001308 12 1 -0.000004342 -0.000000428 -0.000004845 13 1 -0.000010534 -0.000000244 -0.000012813 14 1 -0.000013969 -0.000000111 -0.000014394 15 16 0.000260908 0.000004020 0.000449681 16 1 -0.000014045 0.000000114 -0.000014459 17 1 -0.000010450 0.000000243 -0.000012723 18 8 0.000426991 -0.000002452 0.000190148 19 8 -0.000096761 -0.000001768 0.000047880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449681 RMS 0.000104716 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 = 0.016962288 at pt 191 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.67979 # 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 -0.933184 0.744120 -1.000445 2 6 0 -0.932969 -0.743763 -1.000530 3 6 0 -1.961864 -1.416377 -0.188512 4 6 0 -2.870480 -0.729341 0.529835 5 6 0 -2.870631 0.728960 0.529995 6 6 0 -1.962181 1.416343 -0.188232 7 6 0 -0.044080 1.470578 -1.698237 8 6 0 -0.043561 -1.469885 -1.698283 9 1 0 -1.951758 -2.506492 -0.200284 10 1 0 -3.629689 -1.229294 1.129743 11 1 0 -3.629927 1.228622 1.130034 12 1 0 -1.952310 2.506461 -0.199773 13 1 0 -0.036194 2.550419 -1.709277 14 1 0 0.734018 -1.039327 -2.313896 15 16 0 2.111293 0.000860 0.871615 16 1 0 0.733524 1.040303 -2.314013 17 1 0 -0.035358 -2.549726 -1.709438 18 8 0 1.970237 -0.001468 2.269677 19 8 0 3.141958 -0.000789 -0.085176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526889 1.473231 0.000000 4 C 2.875059 2.469043 1.346709 0.000000 5 C 2.469043 2.875056 2.438151 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438153 1.346709 7 C 1.343563 2.486006 3.780433 4.218115 3.674834 8 C 2.486006 1.343562 2.441753 3.674832 4.218111 9 H 3.499176 2.187588 1.090225 2.129645 3.441770 10 H 3.962727 3.470750 2.134113 1.089147 2.184176 11 H 3.470750 3.962725 3.393674 2.184175 1.089147 12 H 2.187587 3.499174 3.922866 3.441770 2.129644 13 H 2.137697 3.486856 4.664376 4.878897 4.045501 14 H 2.772255 2.142693 3.453578 4.601663 4.920167 15 S 3.650464 3.650606 4.441063 5.046590 5.046424 16 H 2.142686 2.772243 4.221155 4.920159 4.601657 17 H 3.486859 2.137699 2.703538 4.045499 4.878894 18 O 4.436154 4.435523 4.848307 5.195131 5.195577 19 O 4.242569 4.242041 5.297506 6.087564 6.087872 6 7 8 9 10 6 C 0.000000 7 C 2.441755 0.000000 8 C 3.780432 2.940463 0.000000 9 H 3.922867 4.658346 2.638138 0.000000 10 H 3.393676 5.305033 4.573394 2.493123 0.000000 11 H 2.134114 4.573397 5.305029 4.305470 2.457916 12 H 1.090223 2.638141 4.658345 5.012953 4.305471 13 H 2.703541 1.079927 4.020326 5.614160 5.937969 14 H 4.221167 2.698906 1.081198 3.719317 5.562075 15 S 4.440726 3.661945 3.662085 4.893277 5.876970 16 H 3.453575 1.081196 2.698894 4.925277 6.004012 17 H 4.664377 4.020329 1.079930 2.439673 4.766939 18 O 4.849269 4.687082 4.685759 5.268576 5.845184 19 O 5.298218 3.862347 3.861074 5.677828 6.988595 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 4.766944 2.439679 0.000000 14 H 6.004021 4.925290 3.720896 0.000000 15 S 5.876715 4.892726 4.215798 3.623032 0.000000 16 H 5.562071 3.719319 1.799617 2.079630 3.623109 17 H 5.937966 5.614162 5.100145 1.799615 4.216092 18 O 5.845832 5.270129 5.135170 4.859479 1.405162 19 O 6.989035 5.678996 4.387142 3.441501 1.406315 16 17 18 19 16 H 0.000000 17 H 3.720887 0.000000 18 O 4.860552 5.133165 0.000000 19 O 3.442694 4.385275 2.630259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4064223 0.5674075 0.5399949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0616695547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133109183965E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.75D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081354 0.000002634 -0.000096551 2 6 -0.000081201 -0.000002507 -0.000096241 3 6 -0.000047651 0.000003645 -0.000050134 4 6 -0.000008883 -0.000002264 -0.000010419 5 6 -0.000008922 0.000002309 -0.000010502 6 6 -0.000047832 -0.000003616 -0.000050334 7 6 -0.000114901 -0.000003114 -0.000133393 8 6 -0.000114162 0.000003112 -0.000132639 9 1 -0.000004097 0.000000392 -0.000004544 10 1 0.000002979 0.000000515 0.000000848 11 1 0.000002977 -0.000000511 0.000000840 12 1 -0.000004123 -0.000000391 -0.000004568 13 1 -0.000009635 -0.000000221 -0.000011617 14 1 -0.000012698 -0.000000111 -0.000012988 15 16 0.000246771 0.000004251 0.000422858 16 1 -0.000012780 0.000000115 -0.000013056 17 1 -0.000009544 0.000000218 -0.000011521 18 8 0.000407684 -0.000002596 0.000168712 19 8 -0.000102629 -0.000001859 0.000045250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422858 RMS 0.000098379 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 = 0.019085414 at pt 287 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92408 # 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 -0.938249 0.744109 -1.006383 2 6 0 -0.938019 -0.743748 -1.006451 3 6 0 -1.964773 -1.416366 -0.191724 4 6 0 -2.871320 -0.729339 0.529244 5 6 0 -2.871475 0.728960 0.529398 6 6 0 -1.965101 1.416335 -0.191457 7 6 0 -0.051023 1.470542 -1.706573 8 6 0 -0.050460 -1.469844 -1.706565 9 1 0 -1.954833 -2.506478 -0.203707 10 1 0 -3.628891 -1.229287 1.131211 11 1 0 -3.629133 1.228616 1.131498 12 1 0 -1.955405 2.506449 -0.203218 13 1 0 -0.043177 2.550369 -1.717789 14 1 0 0.725728 -1.039143 -2.323838 15 16 0 2.116497 0.000970 0.880988 16 1 0 0.725182 1.040123 -2.324018 17 1 0 -0.042274 -2.549671 -1.717869 18 8 0 1.989017 -0.001603 2.280406 19 8 0 3.138597 -0.000884 -0.084983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526871 1.473234 0.000000 4 C 2.875059 2.469052 1.346710 0.000000 5 C 2.469052 2.875056 2.438145 1.458299 0.000000 6 C 1.473234 2.526869 2.832701 2.438147 1.346711 7 C 1.343555 2.485963 3.780403 4.218108 3.674841 8 C 2.485963 1.343554 2.441761 3.674839 4.218103 9 H 3.499150 2.187585 1.090223 2.129645 3.441763 10 H 3.962721 3.470755 2.134115 1.089140 2.184167 11 H 3.470755 3.962718 3.393662 2.184166 1.089140 12 H 2.187584 3.499148 3.922844 3.441763 2.129644 13 H 2.137715 3.486825 4.664375 4.878938 4.045571 14 H 2.772092 2.142620 3.453549 4.601609 4.920062 15 S 3.666865 3.667029 4.451552 5.053256 5.053063 16 H 2.142612 2.772078 4.221004 4.920053 4.601602 17 H 3.486828 2.137717 2.703609 4.045569 4.878935 18 O 4.464074 4.463378 4.872929 5.217188 5.217674 19 O 4.245546 4.244967 5.297109 6.084983 6.085318 6 7 8 9 10 6 C 0.000000 7 C 2.441764 0.000000 8 C 3.780401 2.940386 0.000000 9 H 3.922846 4.658303 2.638149 0.000000 10 H 3.393665 5.305020 4.573403 2.493130 0.000000 11 H 2.134116 4.573406 5.305016 4.305459 2.457903 12 H 1.090221 2.638152 4.658302 5.012928 4.305460 13 H 2.703611 1.079914 4.020235 5.614140 5.938008 14 H 4.221016 2.698680 1.081202 3.719333 5.562034 15 S 4.451162 3.681475 3.681634 4.903019 5.880955 16 H 3.453545 1.081200 2.698667 4.925097 6.003897 17 H 4.664376 4.020239 1.079917 2.439761 4.767022 18 O 4.873982 4.714338 4.712869 5.291425 5.864192 19 O 5.297884 3.868892 3.867487 5.677599 6.984769 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 4.767027 2.439768 0.000000 14 H 6.003906 4.925111 3.720632 0.000000 15 S 5.880658 4.902379 4.232879 3.645131 0.000000 16 H 5.562030 3.719334 1.799648 2.079266 3.645225 17 H 5.938005 5.614142 5.100040 1.799645 4.233216 18 O 5.864899 5.293125 5.160226 4.885842 1.405215 19 O 6.985246 5.678869 4.393020 3.451433 1.406339 16 17 18 19 16 H 0.000000 17 H 3.720622 0.000000 18 O 4.887044 5.158004 0.000000 19 O 3.452759 4.390965 2.629943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012892 0.5653152 0.5373403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8290535221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133516553225E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074835 0.000002373 -0.000087944 2 6 -0.000074675 -0.000002238 -0.000087610 3 6 -0.000045221 0.000003263 -0.000047329 4 6 -0.000011030 -0.000002019 -0.000012670 5 6 -0.000011070 0.000002069 -0.000012763 6 6 -0.000045426 -0.000003234 -0.000047547 7 6 -0.000104396 -0.000002761 -0.000120129 8 6 -0.000103596 0.000002752 -0.000119324 9 1 -0.000003883 0.000000353 -0.000004270 10 1 0.000002359 0.000000458 0.000000415 11 1 0.000002357 -0.000000454 0.000000408 12 1 -0.000003911 -0.000000352 -0.000004296 13 1 -0.000008758 -0.000000196 -0.000010461 14 1 -0.000011442 -0.000000108 -0.000011633 15 16 0.000233396 0.000004501 0.000396596 16 1 -0.000011531 0.000000110 -0.000011708 17 1 -0.000008660 0.000000192 -0.000010357 18 8 0.000388585 -0.000002757 0.000147364 19 8 -0.000108263 -0.000001955 0.000043256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396596 RMS 0.000092262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021608087 at pt 287 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16837 # 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 -0.943241 0.744098 -1.012177 2 6 0 -0.942994 -0.743733 -1.012224 3 6 0 -1.967743 -1.416355 -0.194974 4 6 0 -2.872349 -0.729337 0.528440 5 6 0 -2.872508 0.728959 0.528589 6 6 0 -1.968086 1.416327 -0.194723 7 6 0 -0.057781 1.470509 -1.714607 8 6 0 -0.057165 -1.469806 -1.714536 9 1 0 -1.957965 -2.506464 -0.207161 10 1 0 -3.628386 -1.229279 1.132324 11 1 0 -3.628632 1.228610 1.132606 12 1 0 -1.958559 2.506438 -0.206698 13 1 0 -0.049974 2.550321 -1.725991 14 1 0 0.717730 -1.038967 -2.333343 15 16 0 2.121689 0.001095 0.890362 16 1 0 0.717122 1.039951 -2.333596 17 1 0 -0.048993 -2.549619 -1.725978 18 8 0 2.008200 -0.001757 2.291036 19 8 0 3.134825 -0.000992 -0.085040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473237 0.000000 4 C 2.875059 2.469060 1.346712 0.000000 5 C 2.469060 2.875056 2.438138 1.458296 0.000000 6 C 1.473237 2.526851 2.832682 2.438141 1.346712 7 C 1.343548 2.485923 3.780374 4.218101 3.674848 8 C 2.485923 1.343547 2.441768 3.674846 4.218096 9 H 3.499124 2.187581 1.090221 2.129645 3.441756 10 H 3.962714 3.470759 2.134116 1.089133 2.184158 11 H 3.470759 3.962711 3.393650 2.184156 1.089133 12 H 2.187581 3.499122 3.922822 3.441756 2.129643 13 H 2.137732 3.486795 4.664373 4.878977 4.045638 14 H 2.771935 2.142550 3.453521 4.601557 4.919961 15 S 3.683138 3.683325 4.462127 5.060132 5.059908 16 H 2.142542 2.771920 4.220859 4.919952 4.601550 17 H 3.486799 2.137735 2.703676 4.045635 4.878974 18 O 4.492050 4.491280 4.897903 5.239835 5.240369 19 O 4.247983 4.247345 5.296370 6.082185 6.082549 6 7 8 9 10 6 C 0.000000 7 C 2.441771 0.000000 8 C 3.780372 2.940315 0.000000 9 H 3.922824 4.658262 2.638158 0.000000 10 H 3.393653 5.305006 4.573410 2.493137 0.000000 11 H 2.134117 4.573414 5.305002 4.305448 2.457889 12 H 1.090219 2.638162 4.658261 5.012903 4.305449 13 H 2.703679 1.079901 4.020150 5.614121 5.938045 14 H 4.220872 2.698466 1.081206 3.719346 5.561995 15 S 4.461675 3.700693 3.700872 4.912839 5.885213 16 H 3.453517 1.081204 2.698451 4.924924 6.003786 17 H 4.664374 4.020154 1.079905 2.439844 4.767100 18 O 4.899061 4.741415 4.739779 5.314603 5.883921 19 O 5.297218 3.874730 3.873173 5.677042 6.980808 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767106 2.439851 0.000000 14 H 6.003796 4.924940 3.720381 0.000000 15 S 5.884868 4.912098 4.249703 3.666756 0.000000 16 H 5.561990 3.719348 1.799677 2.078918 3.666870 17 H 5.938042 5.614123 5.099941 1.799674 4.250087 18 O 5.884695 5.316473 5.185141 4.911822 1.405267 19 O 6.981327 5.678429 4.398279 3.460434 1.406363 16 17 18 19 16 H 0.000000 17 H 3.720369 0.000000 18 O 4.913172 5.182668 0.000000 19 O 3.461914 4.396007 2.629643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964297 0.5632005 0.5347127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6009959467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_IRC_pm6.chk" B after Tr= -0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133895789800E-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=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068538 0.000002094 -0.000079612 2 6 -0.000068361 -0.000001953 -0.000079249 3 6 -0.000042896 0.000002862 -0.000044596 4 6 -0.000013189 -0.000001760 -0.000014755 5 6 -0.000013238 0.000001814 -0.000014859 6 6 -0.000043115 -0.000002831 -0.000044833 7 6 -0.000094182 -0.000002399 -0.000107344 8 6 -0.000093319 0.000002387 -0.000106472 9 1 -0.000003678 0.000000311 -0.000004002 10 1 0.000001740 0.000000398 0.000000019 11 1 0.000001737 -0.000000393 0.000000011 12 1 -0.000003709 -0.000000310 -0.000004031 13 1 -0.000007909 -0.000000170 -0.000009347 14 1 -0.000010208 -0.000000099 -0.000010333 15 16 0.000220846 0.000004772 0.000370963 16 1 -0.000010303 0.000000102 -0.000010413 17 1 -0.000007803 0.000000167 -0.000009236 18 8 0.000369755 -0.000002931 0.000126134 19 8 -0.000113632 -0.000002060 0.000041956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370963 RMS 0.000086396 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 = 0.024606298 at pt 287 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41265 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41265 2 -0.01735 -14.16837 3 -0.01731 -13.92408 4 -0.01727 -13.67979 5 -0.01722 -13.43549 6 -0.01717 -13.19120 7 -0.01712 -12.94691 8 -0.01706 -12.70261 9 -0.01700 -12.45831 10 -0.01694 -12.21401 11 -0.01688 -11.96972 12 -0.01681 -11.72542 13 -0.01673 -11.48112 14 -0.01666 -11.23682 15 -0.01658 -10.99252 16 -0.01650 -10.74822 17 -0.01641 -10.50391 18 -0.01632 -10.25961 19 -0.01623 -10.01531 20 -0.01614 -9.77101 21 -0.01604 -9.52671 22 -0.01593 -9.28241 23 -0.01583 -9.03811 24 -0.01572 -8.79381 25 -0.01560 -8.54951 26 -0.01549 -8.30521 27 -0.01536 -8.06091 28 -0.01523 -7.81661 29 -0.01510 -7.57231 30 -0.01495 -7.32801 31 -0.01480 -7.08371 32 -0.01464 -6.83942 33 -0.01447 -6.59512 34 -0.01429 -6.35082 35 -0.01409 -6.10652 36 -0.01388 -5.86222 37 -0.01366 -5.61792 38 -0.01341 -5.37362 39 -0.01315 -5.12933 40 -0.01286 -4.88504 41 -0.01255 -4.64077 42 -0.01221 -4.39650 43 -0.01184 -4.15223 44 -0.01143 -3.90798 45 -0.01098 -3.66374 46 -0.01049 -3.41950 47 -0.00995 -3.17526 48 -0.00935 -2.93102 49 -0.00869 -2.68679 50 -0.00797 -2.44254 51 -0.00718 -2.19830 52 -0.00634 -1.95404 53 -0.00543 -1.70978 54 -0.00448 -1.46552 55 -0.00351 -1.22125 56 -0.00254 -0.97698 57 -0.00162 -0.73272 58 -0.00082 -0.48846 59 -0.00023 -0.24424 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48847 63 -0.00339 0.73273 64 -0.00647 0.97700 65 -0.01052 1.22127 66 -0.01536 1.46555 67 -0.02076 1.70981 68 -0.02654 1.95408 69 -0.03251 2.19835 70 -0.03853 2.44262 71 -0.04447 2.68689 72 -0.05023 2.93116 73 -0.05571 3.17542 74 -0.06082 3.41967 75 -0.06548 3.66391 76 -0.06964 3.90811 77 -0.07325 4.15224 78 -0.07630 4.39626 79 -0.07884 4.64012 80 -0.08093 4.88389 81 -0.08267 5.12773 82 -0.08415 5.37170 83 -0.08540 5.61574 84 -0.08648 5.85978 85 -0.08741 6.10376 86 -0.08823 6.34770 87 -0.08896 6.59167 88 -0.08963 6.83571 89 -0.09027 7.07985 90 -0.09087 7.32405 91 -0.09146 7.56830 92 -0.09202 7.81257 93 -0.09257 8.05686 94 -0.09311 8.30115 95 -0.09363 8.54544 96 -0.09413 8.78974 97 -0.09462 9.03404 98 -0.09510 9.27834 99 -0.09556 9.52264 100 -0.09601 9.76694 101 -0.09645 10.01124 102 -0.09688 10.25554 103 -0.09729 10.49984 104 -0.09769 10.74414 105 -0.09807 10.98844 106 -0.09845 11.23274 107 -0.09881 11.47704 108 -0.09916 11.72134 109 -0.09950 11.96564 110 -0.09983 12.20994 111 -0.10015 12.45424 112 -0.10045 12.69854 113 -0.10075 12.94284 114 -0.10103 13.18714 115 -0.10131 13.43144 116 -0.10157 13.67574 117 -0.10182 13.92004 118 -0.10207 14.16434 119 -0.10230 14.40864 120 -0.10253 14.65294 121 -0.10274 14.89724 122 -0.10295 15.14154 123 -0.10315 15.38584 124 -0.10333 15.63014 125 -0.10352 15.87444 126 -0.10369 16.11874 127 -0.10385 16.36304 128 -0.10401 16.60734 129 -0.10415 16.85164 130 -0.10429 17.09594 131 -0.10443 17.34024 132 -0.10455 17.58454 133 -0.10467 17.82884 134 -0.10478 18.07314 135 -0.10488 18.31744 136 -0.10498 18.56174 137 -0.10507 18.80604 138 -0.10515 19.05034 139 -0.10523 19.29464 140 -0.10530 19.53894 141 -0.10536 19.78324 142 -0.10542 20.02754 143 -0.10547 20.27185 144 -0.10551 20.51615 145 -0.10555 20.76045 -------------------------------------------------------------------------- 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 -0.943241 0.744098 -1.012177 2 6 0 -0.942994 -0.743733 -1.012224 3 6 0 -1.967743 -1.416355 -0.194974 4 6 0 -2.872349 -0.729337 0.528440 5 6 0 -2.872508 0.728959 0.528589 6 6 0 -1.968086 1.416327 -0.194723 7 6 0 -0.057781 1.470509 -1.714607 8 6 0 -0.057165 -1.469806 -1.714536 9 1 0 -1.957965 -2.506464 -0.207161 10 1 0 -3.628386 -1.229279 1.132324 11 1 0 -3.628632 1.228610 1.132606 12 1 0 -1.958559 2.506438 -0.206698 13 1 0 -0.049974 2.550321 -1.725991 14 1 0 0.717730 -1.038967 -2.333343 15 16 0 2.121689 0.001095 0.890362 16 1 0 0.717122 1.039951 -2.333596 17 1 0 -0.048993 -2.549619 -1.725978 18 8 0 2.008200 -0.001757 2.291036 19 8 0 3.134825 -0.000992 -0.085040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473237 0.000000 4 C 2.875059 2.469060 1.346712 0.000000 5 C 2.469060 2.875056 2.438138 1.458296 0.000000 6 C 1.473237 2.526851 2.832682 2.438141 1.346712 7 C 1.343548 2.485923 3.780374 4.218101 3.674848 8 C 2.485923 1.343547 2.441768 3.674846 4.218096 9 H 3.499124 2.187581 1.090221 2.129645 3.441756 10 H 3.962714 3.470759 2.134116 1.089133 2.184158 11 H 3.470759 3.962711 3.393650 2.184156 1.089133 12 H 2.187581 3.499122 3.922822 3.441756 2.129643 13 H 2.137732 3.486795 4.664373 4.878977 4.045638 14 H 2.771935 2.142550 3.453521 4.601557 4.919961 15 S 3.683138 3.683325 4.462127 5.060132 5.059908 16 H 2.142542 2.771920 4.220859 4.919952 4.601550 17 H 3.486799 2.137735 2.703676 4.045635 4.878974 18 O 4.492050 4.491280 4.897903 5.239835 5.240369 19 O 4.247983 4.247345 5.296370 6.082185 6.082549 6 7 8 9 10 6 C 0.000000 7 C 2.441771 0.000000 8 C 3.780372 2.940315 0.000000 9 H 3.922824 4.658262 2.638158 0.000000 10 H 3.393653 5.305006 4.573410 2.493137 0.000000 11 H 2.134117 4.573414 5.305002 4.305448 2.457889 12 H 1.090219 2.638162 4.658261 5.012903 4.305449 13 H 2.703679 1.079901 4.020150 5.614121 5.938045 14 H 4.220872 2.698466 1.081206 3.719346 5.561995 15 S 4.461675 3.700693 3.700872 4.912839 5.885213 16 H 3.453517 1.081204 2.698451 4.924924 6.003786 17 H 4.664374 4.020154 1.079905 2.439844 4.767100 18 O 4.899061 4.741415 4.739779 5.314603 5.883921 19 O 5.297218 3.874730 3.873173 5.677042 6.980808 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767106 2.439851 0.000000 14 H 6.003796 4.924940 3.720381 0.000000 15 S 5.884868 4.912098 4.249703 3.666756 0.000000 16 H 5.561990 3.719348 1.799677 2.078918 3.666870 17 H 5.938042 5.614123 5.099941 1.799674 4.250087 18 O 5.884695 5.316473 5.185141 4.911822 1.405267 19 O 6.981327 5.678429 4.398279 3.460434 1.406363 16 17 18 19 16 H 0.000000 17 H 3.720369 0.000000 18 O 4.913172 5.182668 0.000000 19 O 3.461914 4.396007 2.629643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964297 0.5632005 0.5347127 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 1 1 C 1S 0.00106 0.00952 0.39490 -0.29804 -0.30597 2 1PX 0.00116 0.00199 -0.03834 -0.14468 0.00084 3 1PY -0.00021 -0.00093 -0.04478 0.01629 -0.20503 4 1PZ 0.00017 -0.00096 0.03216 0.11372 -0.00188 5 2 C 1S 0.00106 0.00952 0.39489 -0.29803 0.30598 6 1PX 0.00117 0.00199 -0.03836 -0.14469 -0.00077 7 1PY 0.00021 0.00093 0.04477 -0.01635 -0.20503 8 1PZ 0.00017 -0.00096 0.03216 0.11370 0.00187 9 3 C 1S 0.00002 0.00421 0.34879 0.14056 0.37626 10 1PX 0.00024 0.00097 0.00419 -0.14034 0.03199 11 1PY 0.00002 0.00139 0.11781 0.05641 0.00122 12 1PZ -0.00003 -0.00083 -0.00273 0.11196 -0.02497 13 4 C 1S -0.00012 0.00279 0.33118 0.37183 0.17153 14 1PX 0.00002 0.00105 0.09027 0.02341 0.06567 15 1PY 0.00000 0.00039 0.04645 0.06096 -0.11821 16 1PZ 0.00002 -0.00090 -0.07199 -0.01875 -0.05240 17 5 C 1S -0.00012 0.00279 0.33119 0.37183 -0.17152 18 1PX 0.00002 0.00105 0.09028 0.02342 -0.06563 19 1PY 0.00000 -0.00039 -0.04641 -0.06095 -0.11824 20 1PZ 0.00002 -0.00090 -0.07200 -0.01876 0.05237 21 6 C 1S 0.00001 0.00421 0.34880 0.14056 -0.37625 22 1PX 0.00024 0.00097 0.00422 -0.14033 -0.03198 23 1PY -0.00002 -0.00139 -0.11781 -0.05647 0.00120 24 1PZ -0.00003 -0.00083 -0.00275 0.11196 0.02498 25 7 C 1S 0.00153 0.00853 0.19151 -0.33306 -0.30886 26 1PX 0.00075 0.00003 -0.06942 0.05128 0.08715 27 1PY -0.00067 -0.00273 -0.06283 0.08566 0.00885 28 1PZ 0.00064 0.00155 0.05569 -0.04145 -0.06988 29 8 C 1S 0.00154 0.00853 0.19150 -0.33305 0.30887 30 1PX 0.00075 0.00003 -0.06945 0.05132 -0.08716 31 1PY 0.00067 0.00273 0.06280 -0.08564 0.00882 32 1PZ 0.00065 0.00155 0.05568 -0.04144 0.06986 33 9 H 1S 0.00005 0.00141 0.10907 0.03294 0.17366 34 10 H 1S -0.00005 0.00069 0.09721 0.14310 0.06869 35 11 H 1S -0.00005 0.00069 0.09722 0.14311 -0.06869 36 12 H 1S 0.00005 0.00141 0.10908 0.03294 -0.17366 37 13 H 1S 0.00057 0.00281 0.06348 -0.11312 -0.13999 38 14 H 1S 0.00166 0.00538 0.06855 -0.14796 0.09078 39 15 S 1S 0.63470 0.00557 0.00208 -0.00333 -0.00001 40 1PX 0.18381 0.21339 -0.00954 0.01006 0.00000 41 1PY -0.00102 0.00014 0.00000 0.00000 -0.00305 42 1PZ 0.09200 -0.44682 0.00462 0.00059 0.00000 43 1D 0 0.08982 -0.05038 0.00080 -0.00050 0.00000 44 1D+1 -0.07486 -0.04883 0.00124 -0.00123 0.00000 45 1D-1 -0.00012 0.00035 -0.00001 0.00000 0.00012 46 1D+2 0.03127 0.02973 -0.00059 0.00055 0.00000 47 1D-2 -0.00009 -0.00014 0.00000 0.00000 0.00008 48 16 H 1S 0.00165 0.00538 0.06855 -0.14797 -0.09078 49 17 H 1S 0.00058 0.00281 0.06348 -0.11311 0.13998 50 18 O 1S 0.45519 -0.58095 0.00928 -0.00462 -0.00001 51 1PX 0.05032 0.00380 -0.00127 0.00181 0.00000 52 1PY 0.00039 -0.00044 0.00001 0.00000 -0.00074 53 1PZ -0.25629 0.17746 -0.00305 0.00168 0.00000 54 19 O 1S 0.44518 0.58843 -0.01267 0.01083 0.00000 55 1PX -0.16420 -0.14300 0.00144 0.00081 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0.24718 -0.00323 39 15 S 1S -0.00039 0.00000 -0.00490 0.00000 -0.00588 40 1PX 0.15591 0.00002 0.01754 0.00003 0.03027 41 1PY 0.00013 0.00339 -0.00004 0.00595 -0.00001 42 1PZ -0.33529 0.00001 0.01460 0.00001 0.01743 43 1D 0 -0.03665 0.00000 -0.00156 0.00000 -0.01051 44 1D+1 -0.03591 0.00000 0.00551 0.00001 0.01536 45 1D-1 0.00025 0.00036 -0.00001 0.00110 -0.00001 46 1D+2 0.02152 0.00000 -0.00014 0.00000 0.00111 47 1D-2 -0.00010 0.00014 -0.00001 0.00030 -0.00002 48 16 H 1S 0.00193 -0.09344 0.18490 -0.24723 -0.00305 49 17 H 1S 0.00002 0.03107 0.08499 -0.30459 0.00616 50 18 O 1S 0.33417 0.00000 -0.00847 0.00000 -0.00466 51 1PX 0.05045 0.00002 0.02671 0.00005 0.06160 52 1PY -0.00156 0.00408 -0.00001 0.00903 -0.00004 53 1PZ 0.56139 0.00002 -0.00958 0.00003 0.00636 54 19 O 1S -0.33249 0.00000 0.00177 0.00000 0.00071 55 1PX -0.47099 0.00001 0.02138 0.00001 0.05087 56 1PY 0.00131 0.00239 -0.00007 0.00378 -0.00008 57 1PZ 0.31258 0.00001 0.00753 0.00001 0.03006 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 0.02191 2 1PX -0.00915 0.22682 0.00599 -0.00134 0.09755 3 1PY 0.17710 -0.01312 -0.00001 0.01286 -0.36795 4 1PZ 0.01988 -0.18030 -0.00284 0.00285 -0.07468 5 2 C 1S -0.06504 0.06449 0.00130 0.00031 0.02189 6 1PX -0.00906 -0.22681 -0.00599 -0.00132 0.09740 7 1PY -0.17709 -0.01317 0.00008 -0.01286 0.36799 8 1PZ 0.01981 0.18031 0.00283 0.00284 -0.07474 9 3 C 1S 0.07046 0.02182 0.00088 -0.00030 -0.02875 10 1PX 0.16260 0.26661 0.00527 -0.00247 -0.08858 11 1PY -0.16262 0.04750 0.00108 0.01247 -0.29232 12 1PZ -0.11783 -0.21228 -0.00537 -0.00501 0.07045 13 4 C 1S 0.01526 0.02677 0.00041 -0.00055 0.01990 14 1PX -0.00471 -0.22997 -0.00496 -0.00592 0.04898 15 1PY 0.39167 0.00704 0.00030 -0.01401 0.28466 16 1PZ 0.01629 0.18393 0.00341 -0.00519 -0.03853 17 5 C 1S 0.01529 -0.02677 -0.00040 -0.00055 0.01991 18 1PX -0.00466 0.23002 0.00500 -0.00594 0.04905 19 1PY -0.39167 0.00708 0.00021 0.01401 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1PY 0.99064 16 1PZ 1.01086 17 5 C 1S 1.10788 18 1PX 1.02368 19 1PY 0.99062 20 1PZ 1.01084 21 6 C 1S 1.11364 22 1PX 0.99163 23 1PY 1.07148 24 1PZ 0.99761 25 7 C 1S 1.12548 26 1PX 1.06555 27 1PY 1.12157 28 1PZ 1.05650 29 8 C 1S 1.12549 30 1PX 1.06550 31 1PY 1.12161 32 1PZ 1.05644 33 9 H 1S 0.84756 34 10 H 1S 0.85164 35 11 H 1S 0.85165 36 12 H 1S 0.84757 37 13 H 1S 0.84158 38 14 H 1S 0.83600 39 15 S 1S 1.90423 40 1PX 0.86366 41 1PY 0.75578 42 1PZ 0.79476 43 1D 0 0.22362 44 1D+1 0.19536 45 1D-1 0.07290 46 1D+2 0.02680 47 1D-2 0.01961 48 16 H 1S 0.83601 49 17 H 1S 0.84157 50 18 O 1S 1.86910 51 1PX 1.64579 52 1PY 1.57406 53 1PZ 1.47878 54 19 O 1S 1.86927 55 1PX 1.62726 56 1PY 1.57793 57 1PZ 1.50193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946319 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946392 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174296 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133057 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133007 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174360 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369110 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369048 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847563 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851638 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851646 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841578 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836001 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856726 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836008 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841566 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.567729 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.576387 Mulliken charges: 1 1 C 0.053681 2 C 0.053608 3 C -0.174296 4 C -0.133057 5 C -0.133007 6 C -0.174360 7 C -0.369110 8 C -0.369048 9 H 0.152437 10 H 0.148362 11 H 0.148354 12 H 0.152431 13 H 0.158422 14 H 0.163999 15 S 1.143274 16 H 0.163992 17 H 0.158434 18 O -0.567729 19 O -0.576387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053681 2 C 0.053608 3 C -0.021859 4 C 0.015304 5 C 0.015347 6 C -0.021929 7 C -0.046695 8 C -0.046615 15 S 1.143274 18 O -0.567729 19 O -0.576387 APT charges: 1 1 C 0.053681 2 C 0.053608 3 C -0.174296 4 C -0.133057 5 C -0.133007 6 C -0.174360 7 C -0.369110 8 C -0.369048 9 H 0.152437 10 H 0.148362 11 H 0.148354 12 H 0.152431 13 H 0.158422 14 H 0.163999 15 S 1.143274 16 H 0.163992 17 H 0.158434 18 O -0.567729 19 O -0.576387 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053681 2 C 0.053608 3 C -0.021859 4 C 0.015304 5 C 0.015347 6 C -0.021929 7 C -0.046695 8 C -0.046615 15 S 1.143274 18 O -0.567729 19 O -0.576387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4967 Y= 0.0107 Z= -0.6503 Tot= 2.5800 N-N= 3.206009959467D+02 E-N=-5.697947266482D+02 KE=-3.403484627120D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189043 -0.895381 2 O -1.121864 -0.873058 3 O -1.094147 -1.101097 4 O -1.017180 -1.019968 5 O -0.994650 -1.002783 6 O -0.906932 -0.907956 7 O -0.840113 -0.851644 8 O -0.771722 -0.772041 9 O -0.737627 -0.582190 10 O -0.723754 -0.732246 11 O -0.632516 -0.623084 12 O -0.609733 -0.576158 13 O -0.596709 -0.609222 14 O -0.562326 -0.375240 15 O -0.547342 -0.372365 16 O -0.542492 -0.357017 17 O -0.531746 -0.524286 18 O -0.528217 -0.496879 19 O -0.510534 -0.527122 20 O -0.497531 -0.491150 21 O -0.490889 -0.487274 22 O -0.452402 -0.442528 23 O -0.442904 -0.264095 24 O -0.441917 -0.261695 25 O -0.430907 -0.438702 26 O -0.404430 -0.419052 27 O -0.403322 -0.415582 28 O -0.352844 -0.239521 29 O -0.323806 -0.358086 30 V -0.033125 -0.311497 31 V -0.016112 -0.111598 32 V 0.013975 -0.076657 33 V 0.033615 -0.272538 34 V 0.034334 -0.267731 35 V 0.089802 -0.236002 36 V 0.112315 0.002803 37 V 0.135372 -0.217724 38 V 0.138515 -0.212095 39 V 0.149485 -0.227468 40 V 0.163505 -0.195484 41 V 0.184975 -0.199272 42 V 0.192496 -0.205130 43 V 0.194110 -0.222465 44 V 0.207363 -0.208130 45 V 0.210345 -0.222041 46 V 0.213361 -0.238137 47 V 0.215395 -0.234771 48 V 0.218523 -0.238090 49 V 0.220342 -0.200917 50 V 0.222639 -0.219949 51 V 0.223674 -0.242326 52 V 0.235630 -0.243744 53 V 0.305938 -0.036798 54 V 0.313182 -0.113555 55 V 0.315887 -0.087410 56 V 0.328452 -0.090410 57 V 0.353980 -0.037955 Total kinetic energy from orbitals=-3.403484627120D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.161 -0.011 70.631 -51.865 -0.025 77.918 This type of calculation cannot be archived. THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 7 minutes 18.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 10:26:30 2018.