Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6924. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelo tropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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; -------------------------------------------------------- Chelotropic Transition State IRC Calculation ex 3 jjr115 -------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65587 -0.72951 -0.64601 C 0.65614 0.73035 -0.64545 C 1.80172 1.4135 -0.05835 C 2.85249 0.72345 0.44718 C 2.85223 -0.72454 0.44647 C 1.80116 -1.41371 -0.05962 C -0.48579 -1.41208 -0.99185 C -0.48496 1.4138 -0.99071 H 1.78438 2.50326 -0.05837 H 3.71909 1.23093 0.86973 H 3.71877 -1.23275 0.86828 H 1.78331 -2.50345 -0.06054 H -0.60269 -2.46446 -0.75959 H -1.1778 -1.09097 -1.76462 H -0.60131 2.46613 -0.75813 H -1.17756 1.0929 -1.76305 S -1.8104 -0.00007 0.37067 O -1.42097 -0.0011 1.74032 O -3.12564 0.00009 -0.17961 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 0.655870 -0.729509 -0.646009 2 6 0 0.656139 0.730349 -0.645452 3 6 0 1.801720 1.413501 -0.058345 4 6 0 2.852487 0.723450 0.447181 5 6 0 2.852233 -0.724544 0.446469 6 6 0 1.801159 -1.413706 -0.059619 7 6 0 -0.485791 -1.412077 -0.991849 8 6 0 -0.484963 1.413803 -0.990714 9 1 0 1.784379 2.503256 -0.058370 10 1 0 3.719091 1.230927 0.869731 11 1 0 3.718772 -1.232749 0.868277 12 1 0 1.783311 -2.503450 -0.060544 13 1 0 -0.602693 -2.464461 -0.759591 14 1 0 -1.177804 -1.090972 -1.764619 15 1 0 -0.601308 2.466134 -0.758134 16 1 0 -1.177559 1.092902 -1.763047 17 16 0 -1.810403 -0.000067 0.370669 18 8 0 -1.420965 -0.001103 1.740315 19 8 0 -3.125643 0.000088 -0.179614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459858 0.000000 3 C 2.500163 1.457308 0.000000 4 C 2.851540 2.453128 1.354931 0.000000 5 C 2.453068 2.851637 2.435088 1.447994 0.000000 6 C 1.457280 2.500249 2.827207 2.435071 1.354927 7 C 1.374370 2.452343 3.753402 4.216086 3.699171 8 C 2.452368 1.374201 2.469460 3.699014 4.216029 9 H 3.474136 2.181923 1.089893 2.136386 3.437131 10 H 3.940063 3.453698 2.137983 1.089534 2.180473 11 H 3.453648 3.940159 3.396521 2.180478 1.089534 12 H 2.181916 3.474204 3.916995 3.437122 2.136390 13 H 2.146378 3.435767 4.616442 4.853591 4.051963 14 H 2.178142 2.816574 4.249861 4.942412 4.611331 15 H 3.435870 2.146350 2.715195 4.051966 4.853704 16 H 2.816100 2.177823 3.447448 4.611168 4.942094 17 S 2.765542 2.765834 3.902520 4.719309 4.719193 18 O 3.246284 3.246732 3.952465 4.523225 4.523011 19 O 3.879391 3.879711 5.127509 6.054268 6.054096 6 7 8 9 10 6 C 0.000000 7 C 2.469655 0.000000 8 C 3.753412 2.825880 0.000000 9 H 3.916998 4.621135 2.684415 0.000000 10 H 3.396504 5.303959 4.600953 2.494655 0.000000 11 H 2.137984 4.601150 5.303911 4.307933 2.463676 12 H 1.089891 2.684632 4.621164 5.006707 4.307926 13 H 2.715244 1.084030 3.886928 5.555901 5.915099 14 H 3.447521 1.085893 2.711615 4.960271 6.025827 15 H 4.616593 3.886964 1.083988 2.486473 4.779281 16 H 4.249413 2.710758 1.085894 3.697039 5.561273 17 S 3.902166 2.367451 2.368371 4.401495 5.686802 18 O 3.951872 3.214050 3.215055 4.447619 5.356864 19 O 5.127045 3.102056 3.103170 5.512610 7.033241 11 12 13 14 15 11 H 0.000000 12 H 2.494674 0.000000 13 H 4.779344 2.486604 0.000000 14 H 5.561358 3.696913 1.796470 0.000000 15 H 5.915238 5.556060 4.930595 3.741439 0.000000 16 H 6.025494 4.959739 3.740618 2.183875 1.796575 17 S 5.686730 4.400869 2.968045 2.479861 2.969555 18 O 5.356706 4.446596 3.603780 3.678519 3.605738 19 O 7.033063 5.511779 3.574304 2.738016 3.576078 16 17 18 19 16 H 0.000000 17 S 2.479479 0.000000 18 O 3.678266 1.423936 0.000000 19 O 2.737980 1.425717 2.567500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0049991 0.7012423 0.6548069 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239414678776 -1.378572221475 -1.220780089379 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 1.239923015105 1.380159591427 -1.219727511923 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 3.404757368143 2.671129778560 -0.110256071223 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 5.390419227617 1.367122370836 0.845049621830 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 5.389939237179 -1.369189731225 0.843704136823 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 3.403697231782 -2.671517172417 -0.112663582317 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 -0.918011947821 -2.668438808547 -1.874322975176 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 -0.916447254583 2.671700475852 -1.872178136016 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 3.371987627272 4.730468280503 -0.110303314377 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 7.028063453280 2.326114919575 1.643553399281 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 7.027460630643 -2.329558000589 1.640805737484 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 3.369969399762 -4.730834887373 -0.114411578989 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 -1.138924712207 -4.657156355177 -1.435418963005 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 -2.225726998217 -2.061638298647 -3.334646638887 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.136307441513 4.660317866998 -1.432665632029 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -2.225264015315 2.065285470083 -3.331675989406 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.421165860155 -0.000126611651 0.700462895951 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -2.685234694416 -0.002084367925 3.288718734953 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 -5.906609259171 0.000166295900 -0.339421269632 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 337.7189909873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400183413029E-02 A.U. after 22 cycles NFock= 21 Conv=0.45D-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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=6.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.66D-03 Max=2.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=5.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.39D-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=6.52D-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=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09178 -1.03168 -0.99731 Alpha occ. eigenvalues -- -0.91013 -0.85898 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55498 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52190 -0.51224 Alpha occ. eigenvalues -- -0.48190 -0.46679 -0.44361 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39889 -0.32948 -0.32939 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04676 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13408 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17581 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09178 -1.03168 -0.99731 1 1 C 1S 0.06070 0.41302 -0.05964 -0.24997 -0.30088 2 1PX -0.02544 0.02941 -0.00347 0.18558 -0.00015 3 1PY 0.01004 0.06037 -0.00584 -0.02727 0.20434 4 1PZ 0.00351 0.03339 0.00416 0.06586 -0.01890 5 2 C 1S 0.06068 0.41310 -0.05968 -0.25031 0.30056 6 1PX -0.02543 0.02936 -0.00345 0.18561 0.00039 7 1PY -0.01005 -0.06036 0.00581 0.02691 0.20440 8 1PZ 0.00350 0.03334 0.00416 0.06588 0.01912 9 3 C 1S 0.01807 0.32670 -0.04907 0.17457 0.38243 10 1PX -0.00965 -0.01734 -0.00022 0.15215 -0.03724 11 1PY -0.00713 -0.11648 0.01666 -0.06363 -0.00332 12 1PZ -0.00277 -0.00820 0.00172 0.06946 -0.01751 13 4 C 1S 0.00848 0.29609 -0.04787 0.38775 0.17299 14 1PX -0.00570 -0.09894 0.01418 -0.03796 -0.07629 15 1PY -0.00161 -0.04472 0.00723 -0.06446 0.11993 16 1PZ -0.00227 -0.04790 0.00740 -0.01987 -0.03666 17 5 C 1S 0.00848 0.29609 -0.04787 0.38788 -0.17267 18 1PX -0.00570 -0.09892 0.01417 -0.03800 0.07634 19 1PY 0.00162 0.04480 -0.00725 0.06441 0.11992 20 1PZ -0.00227 -0.04784 0.00739 -0.01984 0.03677 21 6 C 1S 0.01807 0.32666 -0.04904 0.17490 -0.38234 22 1PX -0.00966 -0.01727 -0.00023 0.15212 0.03740 23 1PY 0.00714 0.11650 -0.01666 0.06351 -0.00333 24 1PZ -0.00276 -0.00808 0.00170 0.06948 0.01757 25 7 C 1S 0.06754 0.19937 -0.05044 -0.31622 -0.30282 26 1PX -0.00850 0.08855 0.00022 -0.05473 -0.09980 27 1PY 0.02723 0.06515 -0.01344 -0.07963 0.00188 28 1PZ 0.01853 0.02937 0.00667 -0.00869 -0.03428 29 8 C 1S 0.06746 0.19948 -0.05046 -0.31655 0.30250 30 1PX -0.00848 0.08854 0.00019 -0.05479 0.09976 31 1PY -0.02724 -0.06525 0.01344 0.07970 0.00187 32 1PZ 0.01846 0.02933 0.00666 -0.00866 0.03427 33 9 H 1S 0.00608 0.09959 -0.01540 0.04581 0.17476 34 10 H 1S 0.00150 0.08379 -0.01419 0.14410 0.06982 35 11 H 1S 0.00150 0.08379 -0.01418 0.14415 -0.06969 36 12 H 1S 0.00609 0.09957 -0.01539 0.04596 -0.17473 37 13 H 1S 0.02311 0.06507 -0.01687 -0.10621 -0.14081 38 14 H 1S 0.03843 0.06965 -0.03631 -0.14299 -0.09390 39 15 H 1S 0.02306 0.06510 -0.01688 -0.10634 0.14069 40 16 H 1S 0.03842 0.06971 -0.03632 -0.14313 0.09372 41 17 S 1S 0.63388 -0.02778 -0.00744 -0.02252 -0.00003 42 1PX -0.15135 0.12087 0.30248 -0.09621 -0.00009 43 1PY -0.00019 -0.00001 -0.00022 -0.00004 0.04854 44 1PZ 0.14329 0.00136 0.36650 0.07503 0.00012 45 1D 0 0.04148 0.00560 0.07701 0.00421 0.00001 46 1D+1 0.07305 -0.01519 -0.00922 0.01605 0.00002 47 1D-1 -0.00008 0.00000 -0.00008 -0.00001 -0.00367 48 1D+2 0.05207 -0.01261 -0.04378 0.00717 0.00001 49 1D-2 -0.00004 0.00000 -0.00001 -0.00001 0.00448 50 18 O 1S 0.44565 0.02144 0.58784 0.06689 0.00010 51 1PX -0.09704 0.01913 -0.02881 -0.02637 -0.00003 52 1PY 0.00017 0.00000 0.00014 0.00001 0.01148 53 1PZ -0.24609 -0.00879 -0.18222 -0.00623 0.00000 54 19 O 1S 0.42849 -0.15848 -0.57014 0.08781 0.00008 55 1PX 0.22789 -0.04869 -0.17946 0.00868 0.00000 56 1PY -0.00006 0.00001 0.00000 -0.00001 0.01146 57 1PZ 0.12363 -0.03187 -0.04348 0.03045 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -0.91013 -0.85898 -0.78217 -0.73673 -0.73125 1 1 C 1S 0.13125 -0.19812 0.20641 -0.21137 -0.02924 2 1PX -0.15861 -0.21369 -0.04174 -0.13345 0.03376 3 1PY -0.08658 -0.07058 0.31042 0.12621 0.04732 4 1PZ -0.05869 -0.08263 -0.03352 -0.06259 0.05944 5 2 C 1S -0.13120 -0.19806 0.20637 0.21131 -0.02985 6 1PX 0.15856 -0.21367 -0.04188 0.13368 0.03329 7 1PY -0.08677 0.07078 -0.31041 0.12587 -0.04774 8 1PZ 0.05865 -0.08260 -0.03377 0.06292 0.05917 9 3 C 1S 0.28196 -0.18684 -0.29078 0.12662 0.03938 10 1PX 0.16698 0.14965 -0.01812 -0.26159 0.01123 11 1PY -0.01306 0.01745 -0.19786 0.01180 -0.01232 12 1PZ 0.07699 0.07994 -0.01360 -0.13116 0.01575 13 4 C 1S 0.28034 0.29490 0.10220 -0.24451 -0.03345 14 1PX -0.06401 0.15308 0.10906 -0.06766 -0.05660 15 1PY 0.18574 -0.11625 -0.20265 -0.15079 0.03146 16 1PZ -0.03179 0.07640 0.05053 -0.03400 -0.02276 17 5 C 1S -0.28035 0.29494 0.10217 0.24440 -0.03419 18 1PX 0.06407 0.15312 0.10914 0.06745 -0.05684 19 1PY 0.18568 0.11610 0.20258 -0.15091 -0.03097 20 1PZ 0.03196 0.07650 0.05071 0.03376 -0.02289 21 6 C 1S -0.28196 -0.18683 -0.29078 -0.12654 0.03979 22 1PX -0.16701 0.14968 -0.01807 0.26162 0.01045 23 1PY -0.01290 -0.01759 0.19787 0.01166 0.01226 24 1PZ -0.07700 0.07993 -0.01345 0.13118 0.01537 25 7 C 1S 0.35986 0.28075 -0.16841 0.24323 -0.08876 26 1PX 0.03079 -0.10643 0.06160 -0.20063 -0.06962 27 1PY -0.00321 -0.00999 0.17409 -0.06865 0.05512 28 1PZ 0.00224 -0.04934 0.01193 -0.08755 0.04810 29 8 C 1S -0.35981 0.28073 -0.16837 -0.24357 -0.08789 30 1PX -0.03080 -0.10642 0.06144 0.20044 -0.07021 31 1PY -0.00317 0.01005 -0.17415 -0.06896 -0.05486 32 1PZ -0.00223 -0.04935 0.01177 0.08767 0.04767 33 9 H 1S 0.11674 -0.07306 -0.24978 0.06684 0.00910 34 10 H 1S 0.13795 0.18816 0.05355 -0.19408 -0.03966 35 11 H 1S -0.13796 0.18818 0.05353 0.19395 -0.04026 36 12 H 1S -0.11674 -0.07306 -0.24977 -0.06686 0.00932 37 13 H 1S 0.16447 0.13488 -0.18090 0.15840 -0.06296 38 14 H 1S 0.14830 0.19271 -0.08314 0.20654 -0.02133 39 15 H 1S -0.16444 0.13487 -0.18090 -0.15864 -0.06242 40 16 H 1S -0.14826 0.19272 -0.08303 -0.20666 -0.02054 41 17 S 1S 0.00005 0.09478 -0.00704 0.00080 0.50449 42 1PX 0.00007 0.08002 0.00407 0.00014 0.06770 43 1PY -0.06998 -0.00001 0.00006 -0.09158 0.00020 44 1PZ -0.00011 -0.07206 0.00412 -0.00018 -0.05755 45 1D 0 0.00000 0.00159 -0.00217 -0.00001 -0.00670 46 1D+1 -0.00002 -0.01223 0.00061 -0.00002 -0.00939 47 1D-1 0.00592 0.00001 0.00000 0.00685 0.00000 48 1D+2 0.00000 -0.01093 0.00657 -0.00002 -0.00920 49 1D-2 -0.00545 0.00000 0.00000 -0.00140 0.00000 50 18 O 1S -0.00008 -0.06136 -0.00519 -0.00079 -0.49785 51 1PX 0.00002 0.01716 0.00462 -0.00008 -0.05785 52 1PY -0.01826 0.00000 0.00003 -0.03522 0.00027 53 1PZ -0.00002 -0.02297 -0.00204 -0.00046 -0.28196 54 19 O 1S -0.00008 -0.12083 0.02820 -0.00081 -0.49635 55 1PX 0.00001 0.02790 -0.00616 0.00043 0.26856 56 1PY -0.02048 0.00000 0.00003 -0.04503 0.00006 57 1PZ -0.00003 -0.02671 0.00338 0.00010 0.09308 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55498 -0.55254 1 1 C 1S 0.09117 -0.03623 0.20626 -0.06020 -0.03561 2 1PX -0.15957 -0.11656 -0.15312 -0.21490 -0.01817 3 1PY -0.08586 0.24206 -0.08097 -0.06327 -0.00609 4 1PZ -0.04442 -0.09967 -0.06033 0.19849 -0.05905 5 2 C 1S 0.09117 -0.03618 -0.20624 -0.06050 0.03481 6 1PX -0.15949 -0.11664 0.15307 -0.21490 0.01540 7 1PY 0.08595 -0.24195 -0.08114 0.06328 -0.00494 8 1PZ -0.04435 -0.09983 0.06031 0.19774 0.06113 9 3 C 1S 0.01671 0.07900 0.18145 -0.00937 0.01511 10 1PX -0.04754 0.24746 -0.02722 0.03372 -0.01247 11 1PY 0.28503 0.10183 0.21387 -0.04419 -0.11460 12 1PZ -0.00987 0.10551 -0.01299 0.17768 0.01217 13 4 C 1S 0.03380 -0.02861 -0.19132 0.01645 0.00981 14 1PX 0.29615 -0.09760 -0.13507 -0.17953 -0.05718 15 1PY 0.14637 0.28810 -0.08700 -0.01941 -0.00579 16 1PZ 0.15075 -0.05449 -0.06557 0.03368 -0.02070 17 5 C 1S 0.03379 -0.02857 0.19131 0.01657 -0.00954 18 1PX 0.29612 -0.09764 0.13511 -0.17999 0.05474 19 1PY -0.14662 -0.28804 -0.08714 0.01947 -0.00529 20 1PZ 0.15058 -0.05474 0.06543 0.03360 0.02091 21 6 C 1S 0.01672 0.07894 -0.18145 -0.00928 -0.01523 22 1PX -0.04767 0.24747 0.02731 0.03360 0.01292 23 1PY -0.28504 -0.10207 0.21382 0.04501 -0.11397 24 1PZ -0.01012 0.10540 0.01315 0.17795 -0.01017 25 7 C 1S -0.08106 -0.04419 -0.01268 0.00078 0.04283 26 1PX 0.23821 -0.12616 0.26941 0.04865 0.05481 27 1PY 0.09829 0.28300 0.21956 0.04015 -0.10396 28 1PZ 0.12298 -0.14866 0.07497 0.26685 -0.07862 29 8 C 1S -0.08110 -0.04425 0.01273 0.00133 -0.04267 30 1PX 0.23818 -0.12642 -0.26933 0.04913 -0.05385 31 1PY -0.09852 -0.28298 0.21985 -0.03943 -0.10452 32 1PZ 0.12285 -0.14881 -0.07475 0.26525 0.08150 33 9 H 1S 0.19059 0.09615 0.24198 -0.03754 -0.07569 34 10 H 1S 0.25358 0.00759 -0.21496 -0.09163 -0.03448 35 11 H 1S 0.25358 0.00766 0.21499 -0.09189 0.03310 36 12 H 1S 0.19062 0.09615 -0.24196 -0.03821 0.07516 37 13 H 1S -0.09779 -0.20745 -0.16444 0.00627 0.07695 38 14 H 1S -0.18432 0.16298 -0.11145 -0.14623 0.00775 39 15 H 1S -0.09787 -0.20753 0.16457 0.00684 -0.07695 40 16 H 1S -0.18430 0.16311 0.11142 -0.14560 -0.00941 41 17 S 1S 0.02243 -0.01766 0.00002 0.06095 0.00037 42 1PX -0.01027 0.08491 0.00003 0.34066 0.00192 43 1PY 0.00001 0.00021 0.07807 -0.00351 0.57676 44 1PZ 0.05237 -0.11603 0.00006 -0.06331 0.00030 45 1D 0 -0.00614 0.00691 0.00000 0.01572 0.00017 46 1D+1 -0.00179 0.00398 0.00000 0.03658 0.00018 47 1D-1 0.00000 0.00000 -0.00011 -0.00020 0.03170 48 1D+2 0.00763 -0.00207 0.00001 -0.01321 -0.00004 49 1D-2 0.00000 -0.00001 -0.00735 0.00017 -0.03646 50 18 O 1S -0.07525 0.11323 -0.00002 -0.08065 -0.00069 51 1PX -0.02535 0.09332 0.00002 0.27967 0.00144 52 1PY 0.00006 0.00003 0.05235 -0.00302 0.52320 53 1PZ -0.05539 0.07515 0.00000 -0.23643 -0.00128 54 19 O 1S 0.00108 0.04708 0.00004 0.25070 0.00158 55 1PX -0.01096 -0.00072 -0.00004 -0.22702 -0.00168 56 1PY 0.00000 0.00015 0.06699 -0.00305 0.52595 57 1PZ 0.04999 -0.11832 0.00003 -0.28903 -0.00123 16 17 18 19 20 O O O O O Eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52190 -0.51224 1 1 C 1S -0.00988 0.04514 -0.03330 0.02228 -0.05427 2 1PX -0.14090 0.18388 -0.21314 -0.08051 0.03396 3 1PY -0.03829 0.01157 -0.16562 0.02751 -0.26638 4 1PZ -0.19162 0.05735 -0.03143 -0.10877 -0.14939 5 2 C 1S -0.01001 -0.04522 -0.03331 -0.02234 -0.05431 6 1PX -0.14110 -0.18404 -0.21302 0.08004 0.03406 7 1PY 0.03851 0.01200 0.16568 0.02761 0.26644 8 1PZ -0.19171 -0.05703 -0.03138 0.10889 -0.14925 9 3 C 1S -0.02036 -0.05662 -0.01013 -0.06311 0.04859 10 1PX 0.20061 -0.02364 0.08517 -0.07427 -0.08885 11 1PY -0.04772 0.44869 -0.03097 -0.09116 0.09212 12 1PZ 0.03059 0.00978 0.08728 0.00104 -0.17887 13 4 C 1S 0.02477 -0.03356 0.03438 0.05287 0.02400 14 1PX -0.15351 0.24572 -0.18176 0.08155 0.02123 15 1PY 0.04252 0.02346 -0.07888 0.01495 -0.33764 16 1PZ -0.12609 0.12691 -0.04881 0.05519 -0.11585 17 5 C 1S 0.02482 0.03358 0.03445 -0.05280 0.02404 18 1PX -0.15387 -0.24584 -0.18153 -0.08195 0.02162 19 1PY -0.04231 0.02390 0.07896 0.01514 0.33772 20 1PZ -0.12628 -0.12667 -0.04858 -0.05509 -0.11535 21 6 C 1S -0.02027 0.05664 -0.01025 0.06308 0.04852 22 1PX 0.20063 0.02362 0.08509 0.07435 -0.08910 23 1PY 0.04826 0.44868 0.03079 -0.09116 -0.09202 24 1PZ 0.03060 -0.00923 0.08733 -0.00081 -0.17899 25 7 C 1S 0.05295 0.02344 0.01199 0.03746 -0.03082 26 1PX 0.18498 -0.12699 0.20322 -0.06987 0.06670 27 1PY 0.01367 -0.05505 0.09402 0.42065 0.23927 28 1PZ -0.05419 -0.10478 0.11704 -0.28101 -0.17042 29 8 C 1S 0.05295 -0.02352 0.01200 -0.03745 -0.03077 30 1PX 0.18515 0.12699 0.20300 0.07051 0.06655 31 1PY -0.01358 -0.05542 -0.09454 0.42024 -0.23920 32 1PZ -0.05406 0.10494 0.11654 0.28145 -0.17065 33 9 H 1S -0.04877 0.29421 -0.03146 -0.09075 0.09260 34 10 H 1S -0.09835 0.16694 -0.12996 0.09923 -0.12626 35 11 H 1S -0.09856 -0.16703 -0.12975 -0.09945 -0.12600 36 12 H 1S -0.04921 -0.29418 -0.03146 0.09070 0.09263 37 13 H 1S -0.00566 0.03560 -0.06078 -0.31160 -0.21918 38 14 H 1S -0.04712 0.10680 -0.12592 0.26467 0.10445 39 15 H 1S -0.00553 -0.03581 -0.06109 0.31141 -0.21915 40 16 H 1S -0.04740 -0.10684 -0.12555 -0.26494 0.10454 41 17 S 1S -0.07984 0.00010 -0.00600 0.00009 0.03609 42 1PX -0.13638 0.00022 -0.19382 0.00015 0.12157 43 1PY -0.00061 0.11481 0.00004 0.03282 -0.00020 44 1PZ 0.35762 -0.00020 -0.17283 -0.00018 -0.03183 45 1D 0 0.01791 0.00002 -0.05811 0.00002 0.03497 46 1D+1 -0.07109 0.00007 -0.00351 0.00007 0.03546 47 1D-1 -0.00005 0.01122 0.00004 0.01410 -0.00006 48 1D+2 -0.01193 0.00002 0.03435 0.00004 -0.00830 49 1D-2 0.00008 -0.00572 0.00001 -0.00163 0.00000 50 18 O 1S -0.23898 0.00013 0.22791 0.00009 -0.03841 51 1PX -0.35537 0.00037 0.00610 0.00029 0.10501 52 1PY -0.00016 0.12167 -0.00042 0.05711 -0.00015 53 1PZ -0.23648 0.00014 0.42058 0.00007 -0.15275 54 19 O 1S 0.08220 0.00003 -0.23880 -0.00001 0.06647 55 1PX -0.32924 0.00015 0.39120 0.00020 -0.04160 56 1PY -0.00060 0.10438 -0.00004 0.01904 -0.00016 57 1PZ 0.30000 -0.00029 0.13834 -0.00022 -0.18696 21 22 23 24 25 O O O O O Eigenvalues -- -0.48190 -0.46679 -0.44361 -0.43514 -0.43166 1 1 C 1S -0.02590 -0.06083 0.00374 -0.00077 -0.00922 2 1PX -0.06104 -0.29138 -0.08199 -0.02089 0.02605 3 1PY 0.00728 0.03739 0.33884 -0.00034 -0.05383 4 1PZ 0.22927 -0.04433 -0.04588 -0.00063 0.01127 5 2 C 1S -0.02591 0.06080 0.00372 0.00076 -0.00921 6 1PX -0.06097 0.29151 -0.08247 0.02091 0.02608 7 1PY -0.00746 0.03702 -0.33878 -0.00018 0.05381 8 1PZ 0.22946 0.04402 -0.04628 0.00066 0.01135 9 3 C 1S 0.03690 -0.00582 -0.01252 0.00290 0.00776 10 1PX -0.22187 -0.27650 0.10224 -0.01602 -0.02181 11 1PY 0.09054 -0.03090 0.30169 -0.00355 -0.04241 12 1PZ 0.23215 -0.20681 -0.03750 -0.01219 -0.01337 13 4 C 1S -0.00308 0.03521 0.01614 0.00064 -0.00416 14 1PX -0.11468 0.30841 0.00325 0.01386 0.01279 15 1PY -0.16564 -0.00030 -0.31140 -0.00091 0.03730 16 1PZ 0.31090 0.11400 -0.12539 0.00540 0.00466 17 5 C 1S -0.00305 -0.03519 0.01615 -0.00065 -0.00416 18 1PX -0.11465 -0.30835 0.00355 -0.01383 0.01276 19 1PY 0.16536 0.00034 0.31154 -0.00101 -0.03731 20 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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 0.834127 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824279 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834120 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824318 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659425 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643944 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672907 Mulliken charges: 1 1 C 0.051234 2 C 0.051145 3 C -0.172143 4 C -0.125536 5 C -0.125462 6 C -0.172198 7 C -0.412758 8 C -0.412582 9 H 0.155480 10 H 0.150228 11 H 0.150223 12 H 0.155492 13 H 0.165873 14 H 0.175721 15 H 0.165880 16 H 0.175682 17 S 1.340575 18 O -0.643944 19 O -0.672907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051234 2 C 0.051145 3 C -0.016664 4 C 0.024691 5 C 0.024761 6 C -0.016707 7 C -0.071164 8 C -0.071021 17 S 1.340575 18 O -0.643944 19 O -0.672907 APT charges: 1 1 C 0.051234 2 C 0.051145 3 C -0.172143 4 C -0.125536 5 C -0.125462 6 C -0.172198 7 C -0.412758 8 C -0.412582 9 H 0.155480 10 H 0.150228 11 H 0.150223 12 H 0.155492 13 H 0.165873 14 H 0.175721 15 H 0.165880 16 H 0.175682 17 S 1.340575 18 O -0.643944 19 O -0.672907 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051234 2 C 0.051145 3 C -0.016664 4 C 0.024691 5 C 0.024761 6 C -0.016707 7 C -0.071164 8 C -0.071021 17 S 1.340575 18 O -0.643944 19 O -0.672907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2208 Y= 0.0020 Z= -1.9539 Tot= 3.7672 N-N= 3.377189909873D+02 E-N=-6.035369271864D+02 KE=-3.434138701667D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179099 -0.911289 2 O -1.109519 -1.101011 3 O -1.091780 -0.871277 4 O -1.031683 -1.024909 5 O -0.997306 -1.002846 6 O -0.910131 -0.910245 7 O -0.858977 -0.859489 8 O -0.782165 -0.777053 9 O -0.736730 -0.735607 10 O -0.731251 -0.607871 11 O -0.640870 -0.624420 12 O -0.619884 -0.575857 13 O -0.601192 -0.606866 14 O -0.554976 -0.472128 15 O -0.552543 -0.402982 16 O -0.541596 -0.426773 17 O -0.537172 -0.520005 18 O -0.532720 -0.426742 19 O -0.521897 -0.533822 20 O -0.512244 -0.481311 21 O -0.481904 -0.442138 22 O -0.466793 -0.448300 23 O -0.443613 -0.438845 24 O -0.435143 -0.269254 25 O -0.431658 -0.268668 26 O -0.415218 -0.381816 27 O -0.398893 -0.404875 28 O -0.329483 -0.316560 29 O -0.329391 -0.327735 30 V -0.054837 -0.293495 31 V -0.015582 -0.176858 32 V 0.016251 -0.263528 33 V 0.027783 -0.230575 34 V 0.046764 -0.097458 35 V 0.082055 -0.238589 36 V 0.102036 -0.037353 37 V 0.130767 -0.214240 38 V 0.134077 -0.206937 39 V 0.148564 -0.229259 40 V 0.159659 -0.196014 41 V 0.169933 -0.217938 42 V 0.175807 -0.197594 43 V 0.183569 -0.207586 44 V 0.196611 -0.235340 45 V 0.197519 -0.222734 46 V 0.201913 -0.240597 47 V 0.204243 -0.244167 48 V 0.208174 -0.268413 49 V 0.213883 -0.230402 50 V 0.215102 -0.230322 51 V 0.215321 -0.232410 52 V 0.220604 -0.224958 53 V 0.289526 -0.077399 54 V 0.292930 -0.123736 55 V 0.301220 -0.085598 56 V 0.302097 -0.106768 57 V 0.337414 -0.036229 Total kinetic energy from orbitals=-3.434138701667D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.069 -0.014 83.327 27.280 -0.003 56.619 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061181 0.000003230 -0.000024325 2 6 0.000075793 -0.000050210 0.000043608 3 6 0.000024067 -0.000006118 -0.000010858 4 6 -0.000016820 -0.000001607 -0.000007014 5 6 -0.000003256 0.000009343 -0.000012583 6 6 -0.000011064 0.000008250 -0.000003102 7 6 0.000052829 -0.000050414 0.000040019 8 6 -0.000065089 0.000041126 -0.000023557 9 1 -0.000003668 -0.000001996 0.000009937 10 1 0.000001194 -0.000001067 -0.000003865 11 1 -0.000002387 0.000001347 0.000003859 12 1 -0.000002289 0.000001587 0.000003401 13 1 0.000008122 0.000001020 -0.000004083 14 1 0.000005301 0.000029755 0.000018884 15 1 -0.000000901 0.000002318 0.000009269 16 1 -0.000004204 0.000011599 -0.000004085 17 16 -0.000001439 -0.000002547 -0.000036443 18 8 0.000006656 0.000000841 0.000003720 19 8 -0.000001665 0.000003543 -0.000002781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075793 RMS 0.000023938 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 0.2445 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 0.701544 -0.726701 -0.664236 2 6 0 0.701808 0.727556 -0.663681 3 6 0 1.844037 1.412832 -0.079833 4 6 0 2.896415 0.722272 0.426756 5 6 0 2.896162 -0.723347 0.426046 6 6 0 1.843478 -1.413016 -0.081110 7 6 0 -0.454585 -1.403378 -0.999330 8 6 0 -0.453750 1.405119 -0.998214 9 1 0 1.826972 2.502454 -0.079704 10 1 0 3.762171 1.231344 0.849051 11 1 0 3.761851 -1.233146 0.847600 12 1 0 1.825906 -2.502628 -0.081880 13 1 0 -0.573353 -2.454128 -0.759807 14 1 0 -1.126022 -1.093952 -1.795715 15 1 0 -0.571985 2.455806 -0.758353 16 1 0 -1.125786 1.095877 -1.794160 17 16 0 -1.758630 -0.000058 0.341631 18 8 0 -1.378489 -0.001089 1.716115 19 8 0 -3.080109 0.000100 -0.198040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454257 0.000000 3 C 2.494878 1.454362 0.000000 4 C 2.847322 2.450588 1.356836 0.000000 5 C 2.450525 2.847422 2.434366 1.445619 0.000000 6 C 1.454331 2.494965 2.825848 2.434350 1.356832 7 C 1.380875 2.447608 3.749690 4.216789 3.704273 8 C 2.447631 1.380695 2.474532 3.704109 4.216728 9 H 3.469251 2.181120 1.089756 2.137582 3.435803 10 H 3.935913 3.450794 2.138925 1.089505 2.179386 11 H 3.450741 3.936011 3.396960 2.179392 1.089505 12 H 2.181112 3.469320 3.915502 3.435794 2.137586 13 H 2.149070 3.429051 4.610805 4.851468 4.054551 14 H 2.180623 2.817864 4.248467 4.941462 4.609938 15 H 3.429152 2.149037 2.717599 4.054555 4.851583 16 H 2.817384 2.180308 3.443723 4.609788 4.941149 17 S 2.755401 2.755690 3.892698 4.711523 4.711407 18 O 3.243319 3.243761 3.950857 4.523328 4.523115 19 O 3.878979 3.879293 5.124158 6.052333 6.052163 6 7 8 9 10 6 C 0.000000 7 C 2.474735 0.000000 8 C 3.749696 2.808497 0.000000 9 H 3.915505 4.615922 2.692490 0.000000 10 H 3.396943 5.304649 4.606146 2.494655 0.000000 11 H 2.138927 4.606350 5.304598 4.307941 2.464491 12 H 1.089754 2.692713 4.615949 5.005083 4.307935 13 H 2.717649 1.084229 3.868453 5.549037 5.913366 14 H 3.443778 1.086647 2.708009 4.959738 6.024635 15 H 4.610955 3.868483 1.084185 2.493538 4.782046 16 H 4.248013 2.707128 1.086643 3.692776 5.558511 17 S 3.892344 2.338380 2.339319 4.392793 5.679178 18 O 3.950269 3.192751 3.193766 4.446085 5.356965 19 O 5.123698 3.083050 3.084172 5.509558 7.030587 11 12 13 14 15 11 H 0.000000 12 H 2.494674 0.000000 13 H 4.782107 2.493669 0.000000 14 H 5.558578 3.692625 1.796838 0.000000 15 H 5.913509 5.549195 4.909935 3.739500 0.000000 16 H 6.024304 4.959196 3.738663 2.189829 1.796942 17 S 5.679103 4.392166 2.939474 2.482950 2.940979 18 O 5.356806 4.445068 3.577127 3.686602 3.579074 19 O 7.030411 5.508732 3.552836 2.750994 3.554593 16 17 18 19 16 H 0.000000 17 S 2.482573 0.000000 18 O 3.686356 1.426083 0.000000 19 O 2.750946 1.427429 2.561153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0204629 0.7030970 0.6562599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0100587061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.082107 0.000017 -0.037877 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) = 0.369897037899E-02 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=6.19D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=5.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.13D-04 Max=1.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=8.08D-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=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.64D-08 Max=6.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.61D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000988823 0.000975979 0.000615809 2 6 0.001124754 -0.001024215 0.000682921 3 6 -0.000499741 -0.000145520 -0.000504430 4 6 0.000214814 -0.000529749 -0.000010178 5 6 0.000228738 0.000537382 -0.000015216 6 6 -0.000534304 0.000148269 -0.000497288 7 6 -0.003506279 0.001955598 0.002821618 8 6 -0.003623063 -0.001965559 0.002754177 9 1 -0.000021956 -0.000018663 -0.000005537 10 1 -0.000013776 0.000003593 -0.000008357 11 1 -0.000017397 -0.000003287 -0.000000565 12 1 -0.000020531 0.000018259 -0.000012075 13 1 -0.000213026 0.000203530 0.000290608 14 1 0.000369020 -0.000183047 -0.000108749 15 1 -0.000222437 -0.000200669 0.000303959 16 1 0.000359461 0.000223885 -0.000132376 17 16 0.005030437 -0.000002525 -0.005441895 18 8 -0.000309690 0.000002355 -0.001237204 19 8 0.000666154 0.000004385 0.000504777 ------------------------------------------------------------------- Cartesian Forces: Max 0.005441895 RMS 0.001410938 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 = 0.000004819 at pt 43 Maximum DWI gradient std dev = 0.054851327 at pt 41 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 0.24436 # 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 0.704474 -0.723381 -0.661978 2 6 0 0.704781 0.724214 -0.661378 3 6 0 1.842585 1.412072 -0.081546 4 6 0 2.897042 0.720648 0.426547 5 6 0 2.896768 -0.721720 0.425844 6 6 0 1.841989 -1.412241 -0.082821 7 6 0 -0.467630 -1.394677 -0.987029 8 6 0 -0.466915 1.396337 -0.985958 9 1 0 1.825913 2.501523 -0.080465 10 1 0 3.761565 1.231771 0.848776 11 1 0 3.761130 -1.233588 0.847499 12 1 0 1.824862 -2.501687 -0.082727 13 1 0 -0.585020 -2.444749 -0.743315 14 1 0 -1.115256 -1.099161 -1.808433 15 1 0 -0.583866 2.446251 -0.741405 16 1 0 -1.114988 1.101589 -1.807273 17 16 0 -1.750687 -0.000051 0.333063 18 8 0 -1.379504 -0.001076 1.712333 19 8 0 -3.078113 0.000117 -0.196453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447595 0.000000 3 C 2.488445 1.450500 0.000000 4 C 2.842088 2.447366 1.359450 0.000000 5 C 2.447348 2.842108 2.433478 1.442369 0.000000 6 C 1.450480 2.488455 2.824314 2.433477 1.359455 7 C 1.389289 2.443419 3.746310 4.218272 3.710560 8 C 2.443424 1.389235 2.480323 3.710517 4.218259 9 H 3.463494 2.180189 1.089580 2.139134 3.434003 10 H 3.930751 3.447043 2.140208 1.089460 2.177815 11 H 3.447024 3.930771 3.397565 2.177817 1.089460 12 H 2.180177 3.463503 3.913799 3.434003 2.139137 13 H 2.152328 3.422371 4.605026 4.849028 4.056920 14 H 2.183343 2.820101 4.247029 4.940180 4.607688 15 H 3.422382 2.152308 2.718935 4.056913 4.849054 16 H 2.820046 2.183357 3.438280 4.607760 4.940187 17 S 2.746112 2.746416 3.882989 4.704204 4.704068 18 O 3.240685 3.241109 3.949284 4.523602 4.523370 19 O 3.879192 3.879531 5.120556 6.050601 6.050413 6 7 8 9 10 6 C 0.000000 7 C 2.480371 0.000000 8 C 3.746306 2.791015 0.000000 9 H 3.913799 4.611136 2.701558 0.000000 10 H 3.397565 5.306082 4.612307 2.494496 0.000000 11 H 2.140213 4.612359 5.306075 4.307811 2.465359 12 H 1.089580 2.701620 4.611145 5.003211 4.307810 13 H 2.718951 1.084355 3.850553 5.542343 5.911375 14 H 3.438176 1.086947 2.706348 4.959967 6.023072 15 H 4.605048 3.850529 1.084345 2.499386 4.783974 16 H 4.246974 2.706144 1.086937 3.686540 5.554486 17 S 3.882597 2.309516 2.310365 4.384170 5.671708 18 O 3.948668 3.171781 3.172752 4.444302 5.356886 19 O 5.120065 3.063508 3.064491 5.506356 7.027850 11 12 13 14 15 11 H 0.000000 12 H 2.494500 0.000000 13 H 4.783995 2.499429 0.000000 14 H 5.554384 3.686385 1.796172 0.000000 15 H 5.911414 5.542375 4.891000 3.740437 0.000000 16 H 6.023071 4.959876 3.740238 2.200750 1.796185 17 S 5.671542 4.383562 2.914433 2.489542 2.915535 18 O 5.356597 4.443338 3.554286 3.697487 3.555738 19 O 7.027596 5.505553 3.534394 2.767616 3.535790 16 17 18 19 16 H 0.000000 17 S 2.489731 0.000000 18 O 3.697764 1.428343 0.000000 19 O 2.768003 1.429142 2.555140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0357566 0.7048144 0.6576682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2851785812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= -0.000057 0.000003 0.000054 Rot= 1.000000 -0.000003 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) = 0.263261890547E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.82D-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=3.54D-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=5.70D-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=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002107511 0.001976066 0.001453300 2 6 0.002109780 -0.001981480 0.001457274 3 6 -0.001058745 -0.000386246 -0.001119590 4 6 0.000488644 -0.001131109 -0.000044998 5 6 0.000486631 0.001131290 -0.000039904 6 6 -0.001058622 0.000387502 -0.001120203 7 6 -0.007996714 0.004951295 0.006727884 8 6 -0.008015245 -0.004962836 0.006719812 9 1 -0.000046509 -0.000042839 -0.000038127 10 1 -0.000035355 0.000017595 -0.000005390 11 1 -0.000036217 -0.000017608 -0.000003864 12 1 -0.000046381 0.000042877 -0.000038316 13 1 -0.000534206 0.000450935 0.000726842 14 1 0.000710505 -0.000392520 -0.000450126 15 1 -0.000537232 -0.000454667 0.000729253 16 1 0.000715546 0.000396014 -0.000446156 17 16 0.011922685 0.000004338 -0.012801264 18 8 -0.000747482 0.000006210 -0.002879491 19 8 0.001571406 0.000005182 0.001173063 ------------------------------------------------------------------- Cartesian Forces: Max 0.012801264 RMS 0.003296224 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 = 0.000005558 at pt 69 Maximum DWI gradient std dev = 0.025436442 at pt 21 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 0.48868 # 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 0.707877 -0.720023 -0.659478 2 6 0 0.708182 0.720849 -0.658874 3 6 0 1.840939 1.411340 -0.083448 4 6 0 2.897809 0.718769 0.426429 5 6 0 2.897531 -0.719841 0.425733 6 6 0 1.840342 -1.411507 -0.084723 7 6 0 -0.481165 -1.385935 -0.975040 8 6 0 -0.480466 1.387577 -0.973974 9 1 0 1.824958 2.500613 -0.081231 10 1 0 3.760820 1.232237 0.848761 11 1 0 3.760371 -1.234053 0.847507 12 1 0 1.823909 -2.500776 -0.083493 13 1 0 -0.595866 -2.435754 -0.728229 14 1 0 -1.103188 -1.105963 -1.821681 15 1 0 -0.594762 2.437215 -0.726270 16 1 0 -1.102907 1.108409 -1.820537 17 16 0 -1.742925 -0.000049 0.324726 18 8 0 -1.380459 -0.001068 1.708643 19 8 0 -3.076072 0.000122 -0.194949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440873 0.000000 3 C 2.481602 1.446040 0.000000 4 C 2.836391 2.443840 1.362572 0.000000 5 C 2.443822 2.836408 2.432608 1.438609 0.000000 6 C 1.446019 2.481609 2.822847 2.432609 1.362577 7 C 1.398871 2.439887 3.743241 4.220350 3.717719 8 C 2.439886 1.398820 2.486468 3.717684 4.220338 9 H 3.457563 2.179087 1.089393 2.140957 3.432018 10 H 3.925119 3.442830 2.141736 1.089405 2.175965 11 H 3.442811 3.925135 3.398382 2.175967 1.089404 12 H 2.179075 3.457569 3.912153 3.432018 2.140959 13 H 2.155970 3.416065 4.599336 4.846649 4.059533 14 H 2.186235 2.823194 4.245721 4.938787 4.604966 15 H 3.416063 2.155949 2.719978 4.059535 4.846671 16 H 2.823147 2.186254 3.431541 4.605041 4.938798 17 S 2.737417 2.737716 3.873332 4.697174 4.697034 18 O 3.238215 3.238629 3.947643 4.523915 4.523681 19 O 3.879776 3.880109 5.116733 6.048951 6.048762 6 7 8 9 10 6 C 0.000000 7 C 2.486507 0.000000 8 C 3.743233 2.773512 0.000000 9 H 3.912152 4.606773 2.711240 0.000000 10 H 3.398383 5.308061 4.618983 2.494238 0.000000 11 H 2.141741 4.619023 5.308054 4.307680 2.466290 12 H 1.089394 2.711291 4.606777 5.001390 4.307680 13 H 2.719980 1.084524 3.832958 5.535948 5.909464 14 H 3.431436 1.087243 2.706313 4.960907 6.021379 15 H 4.599346 3.832919 1.084510 2.505024 4.785791 16 H 4.245674 2.706137 1.087215 3.679105 5.549444 17 S 3.872941 2.280814 2.281651 4.375831 5.664304 18 O 3.947032 3.150990 3.151944 4.442607 5.356602 19 O 5.116246 3.043557 3.044516 5.503224 7.024993 11 12 13 14 15 11 H 0.000000 12 H 2.494240 0.000000 13 H 4.785795 2.505040 0.000000 14 H 5.549340 3.678954 1.794814 0.000000 15 H 5.909498 5.535963 4.872970 3.743331 0.000000 16 H 6.021384 4.960826 3.743169 2.214371 1.794814 17 S 5.664127 4.375224 2.890868 2.497874 2.891907 18 O 5.356299 4.441651 3.532934 3.709563 3.534309 19 O 7.024732 5.502429 3.517002 2.786028 3.518326 16 17 18 19 16 H 0.000000 17 S 2.498090 0.000000 18 O 3.709863 1.430597 0.000000 19 O 2.786433 1.430854 2.549268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508870 0.7064504 0.6590324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5496947147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= -0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.603003563469E-03 A.U. after 15 cycles NFock= 14 Conv=0.36D-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=7.19D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.77D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.61D-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 0.003436464 0.003027344 0.002546362 2 6 0.003433020 -0.003032906 0.002547353 3 6 -0.001731037 -0.000671461 -0.001963918 4 6 0.000847869 -0.001957306 -0.000072385 5 6 0.000846735 0.001957097 -0.000066447 6 6 -0.001729245 0.000673307 -0.001964659 7 6 -0.013399353 0.008519145 0.011370881 8 6 -0.013409477 -0.008532790 0.011366110 9 1 -0.000078174 -0.000073281 -0.000056744 10 1 -0.000065957 0.000036187 0.000005689 11 1 -0.000066612 -0.000036152 0.000006944 12 1 -0.000078012 0.000073299 -0.000056617 13 1 -0.000857261 0.000733800 0.001166214 14 1 0.001153515 -0.000666995 -0.000857610 15 1 -0.000860339 -0.000736439 0.001168522 16 1 0.001154423 0.000666774 -0.000858448 17 16 0.019858550 0.000005096 -0.021336948 18 8 -0.001178299 0.000008974 -0.004817677 19 8 0.002723192 0.000006306 0.001873379 ------------------------------------------------------------------- Cartesian Forces: Max 0.021336948 RMS 0.005520887 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 = 0.000003310 at pt 70 Maximum DWI gradient std dev = 0.010975974 at pt 15 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 0.73305 # 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 0.711413 -0.716920 -0.656778 2 6 0 0.711714 0.717740 -0.656174 3 6 0 1.839192 1.410643 -0.085501 4 6 0 2.898679 0.716727 0.426342 5 6 0 2.898401 -0.717799 0.425651 6 6 0 1.838597 -1.410809 -0.086777 7 6 0 -0.494922 -1.377143 -0.963159 8 6 0 -0.494232 1.378772 -0.962098 9 1 0 1.824051 2.499738 -0.081870 10 1 0 3.759988 1.232734 0.848903 11 1 0 3.759533 -1.234550 0.847661 12 1 0 1.823004 -2.499901 -0.084130 13 1 0 -0.606168 -2.427031 -0.714121 14 1 0 -1.090386 -1.113708 -1.834385 15 1 0 -0.605099 2.428464 -0.712138 16 1 0 -1.090100 1.116151 -1.833254 17 16 0 -1.735272 -0.000047 0.316495 18 8 0 -1.381330 -0.001062 1.704910 19 8 0 -3.073932 0.000127 -0.193544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434661 0.000000 3 C 2.474827 1.441176 0.000000 4 C 2.830658 2.440217 1.366023 0.000000 5 C 2.440199 2.830675 2.431762 1.434526 0.000000 6 C 1.441155 2.474834 2.821453 2.431763 1.366027 7 C 1.408903 2.436955 3.740338 4.222741 3.725342 8 C 2.436950 1.408850 2.492850 3.725308 4.222726 9 H 3.451865 2.177759 1.089206 2.142950 3.429920 10 H 3.919443 3.438378 2.143413 1.089345 2.173949 11 H 3.438359 3.919459 3.399346 2.173950 1.089345 12 H 2.177747 3.451871 3.910578 3.429920 2.142952 13 H 2.159581 3.410244 4.593767 4.844360 4.062335 14 H 2.188762 2.826650 4.244216 4.937005 4.601623 15 H 3.410235 2.159561 2.720880 4.062344 4.844383 16 H 2.826604 2.188785 3.423757 4.601703 4.937020 17 S 2.728998 2.729294 3.863733 4.690345 4.690203 18 O 3.235676 3.236083 3.945915 4.524206 4.523971 19 O 3.880410 3.880737 5.112731 6.047302 6.047114 6 7 8 9 10 6 C 0.000000 7 C 2.492888 0.000000 8 C 3.740326 2.755916 0.000000 9 H 3.910577 4.602664 2.721360 0.000000 10 H 3.399347 5.310300 4.625952 2.493890 0.000000 11 H 2.143416 4.625991 5.310291 4.307555 2.467285 12 H 1.089207 2.721407 4.602664 4.999640 4.307554 13 H 2.720873 1.084740 3.815516 5.529807 5.907643 14 H 3.423645 1.087663 2.707165 4.962081 6.019298 15 H 4.593772 3.815468 1.084723 2.510595 4.787546 16 H 4.244169 2.706994 1.087631 3.670686 5.543546 17 S 3.863342 2.252194 2.253025 4.367653 5.656950 18 O 3.945308 3.130162 3.131105 4.440838 5.356131 19 O 5.112249 3.023322 3.024267 5.500070 7.022000 11 12 13 14 15 11 H 0.000000 12 H 2.493891 0.000000 13 H 4.787538 2.510593 0.000000 14 H 5.543436 3.670526 1.792840 0.000000 15 H 5.907677 5.529815 4.855496 3.747255 0.000000 16 H 6.019305 4.961999 3.747104 2.229859 1.792845 17 S 5.656767 4.367046 2.868327 2.506472 2.869327 18 O 5.355823 4.439889 3.512537 3.721457 3.513865 19 O 7.021736 5.499281 3.500280 2.804896 3.501557 16 17 18 19 16 H 0.000000 17 S 2.506704 0.000000 18 O 3.721772 1.432820 0.000000 19 O 2.805308 1.432534 2.543429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0660169 0.7080571 0.6603676 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8116354572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.247557585215E-02 A.U. after 15 cycles NFock= 14 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=1.43D-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=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.95D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004655770 0.003718985 0.003781145 2 6 0.004652198 -0.003726542 0.003781298 3 6 -0.002410660 -0.000907716 -0.002885530 4 6 0.001254991 -0.002833239 -0.000114239 5 6 0.001254626 0.002832804 -0.000107722 6 6 -0.002408185 0.000910296 -0.002886067 7 6 -0.018857534 0.012184799 0.016084888 8 6 -0.018869166 -0.012202178 0.016077185 9 1 -0.000104877 -0.000098930 -0.000067852 10 1 -0.000100472 0.000058415 0.000023536 11 1 -0.000101046 -0.000058364 0.000024711 12 1 -0.000104663 0.000098953 -0.000067642 13 1 -0.001172753 0.001009994 0.001579407 14 1 0.001600547 -0.000979206 -0.001201598 15 1 -0.001176349 -0.001013091 0.001581731 16 1 0.001601434 0.000978665 -0.001202912 17 16 0.027740417 0.000007014 -0.029925866 18 8 -0.001501095 0.000011802 -0.006951031 19 8 0.004046818 0.000007539 0.002476558 ------------------------------------------------------------------- Cartesian Forces: Max 0.029925866 RMS 0.007760646 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 = 0.000002997 at pt 13 Maximum DWI gradient std dev = 0.007487915 at pt 12 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 0.97743 # 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 0.714792 -0.714290 -0.653918 2 6 0 0.715091 0.715105 -0.653314 3 6 0 1.837433 1.410001 -0.087651 4 6 0 2.899612 0.714629 0.426243 5 6 0 2.899334 -0.715701 0.425558 6 6 0 1.836841 -1.410164 -0.088926 7 6 0 -0.508715 -1.368210 -0.951243 8 6 0 -0.508033 1.369826 -0.950188 9 1 0 1.823205 2.498925 -0.082412 10 1 0 3.759092 1.233276 0.849154 11 1 0 3.758633 -1.235092 0.847921 12 1 0 1.822160 -2.499088 -0.084671 13 1 0 -0.616333 -2.418369 -0.700441 14 1 0 -1.077357 -1.122036 -1.845910 15 1 0 -0.615293 2.419776 -0.698439 16 1 0 -1.077063 1.124475 -1.844792 17 16 0 -1.727658 -0.000045 0.308261 18 8 0 -1.382106 -0.001055 1.701018 19 8 0 -3.071644 0.000131 -0.192229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429394 0.000000 3 C 2.468520 1.436143 0.000000 4 C 2.825243 2.436714 1.369618 0.000000 5 C 2.436697 2.825259 2.430972 1.430330 0.000000 6 C 1.436123 2.468527 2.820165 2.430973 1.369622 7 C 1.418797 2.434474 3.737467 4.225208 3.733115 8 C 2.434464 1.418741 2.499359 3.733081 4.225192 9 H 3.446730 2.176203 1.089030 2.145017 3.427814 10 H 3.914077 3.433927 2.145136 1.089291 2.171896 11 H 3.433908 3.914093 3.400414 2.171897 1.089290 12 H 2.176192 3.446736 3.909120 3.427815 2.145019 13 H 2.162856 3.404933 4.588344 4.842207 4.065325 14 H 2.190639 2.830237 4.242486 4.934805 4.597689 15 H 3.404919 2.162837 2.721870 4.065341 4.842230 16 H 2.830191 2.190667 3.415167 4.597774 4.934822 17 S 2.720570 2.720862 3.854200 4.683622 4.683480 18 O 3.232864 3.233265 3.944090 4.524419 4.524185 19 O 3.880806 3.881127 5.108592 6.045570 6.045383 6 7 8 9 10 6 C 0.000000 7 C 2.499396 0.000000 8 C 3.737452 2.738036 0.000000 9 H 3.909119 4.598636 2.731771 0.000000 10 H 3.400415 5.312564 4.632994 2.493460 0.000000 11 H 2.145139 4.633031 5.312554 4.307468 2.468368 12 H 1.089031 2.731814 4.598631 4.998014 4.307468 13 H 2.721854 1.085043 3.797963 5.523866 5.905938 14 H 3.415048 1.088294 2.708472 4.963320 6.016818 15 H 4.588345 3.797908 1.085024 2.516352 4.789371 16 H 4.242440 2.708307 1.088260 3.661510 5.536929 17 S 3.853810 2.223522 2.224348 4.359600 5.649609 18 O 3.943489 3.109086 3.110018 4.438980 5.355480 19 O 5.108114 3.002843 3.003775 5.496870 7.018838 11 12 13 14 15 11 H 0.000000 12 H 2.493460 0.000000 13 H 4.789353 2.516333 0.000000 14 H 5.536814 3.661343 1.790286 0.000000 15 H 5.905973 5.523867 4.838146 3.751616 0.000000 16 H 6.016828 4.963238 3.751474 2.246511 1.790297 17 S 5.649422 4.358993 2.846194 2.514401 2.847162 18 O 5.355167 4.438037 3.492395 3.732315 3.493683 19 O 7.018573 5.496088 3.483673 2.823314 3.484909 16 17 18 19 16 H 0.000000 17 S 2.514649 0.000000 18 O 3.732645 1.434984 0.000000 19 O 2.823733 1.434150 2.537504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0813031 0.7096774 0.6616901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0778053915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000024 0.000000 0.000033 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) = -0.652878433135E-02 A.U. after 15 cycles NFock= 14 Conv=0.78D-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=4.86D-03 Max=5.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.53D-04 Max=6.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.04D-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=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.31D-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 0.005336092 0.003802348 0.004962523 2 6 0.005333018 -0.003811584 0.004962324 3 6 -0.002925022 -0.001032405 -0.003701436 4 6 0.001618369 -0.003530904 -0.000201030 5 6 0.001618591 0.003530280 -0.000194100 6 6 -0.002922026 0.001035578 -0.003701677 7 6 -0.023424376 0.015493767 0.020285116 8 6 -0.023439560 -0.015516312 0.020275816 9 1 -0.000119592 -0.000112723 -0.000073424 10 1 -0.000132072 0.000081234 0.000042055 11 1 -0.000132603 -0.000081170 0.000043157 12 1 -0.000119326 0.000112724 -0.000073168 13 1 -0.001467603 0.001257195 0.001947559 14 1 0.001949625 -0.001257540 -0.001362103 15 1 -0.001471764 -0.001260889 0.001949977 16 1 0.001950934 0.001256996 -0.001363803 17 16 0.034572866 0.000009952 -0.037568268 18 8 -0.001650186 0.000014613 -0.009127931 19 8 0.005424635 0.000008839 0.002898413 ------------------------------------------------------------------- Cartesian Forces: Max 0.037568268 RMS 0.009709618 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 = 0.000005122 at pt 27 Maximum DWI gradient std dev = 0.005918154 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 1.22181 # 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 0.717809 -0.712219 -0.650921 2 6 0 0.718106 0.713028 -0.650317 3 6 0 1.835737 1.409431 -0.089845 4 6 0 2.900571 0.712565 0.426101 5 6 0 2.900293 -0.713637 0.425418 6 6 0 1.835146 -1.409593 -0.091120 7 6 0 -0.522403 -1.359086 -0.939199 8 6 0 -0.521730 1.360688 -0.938149 9 1 0 1.822444 2.498199 -0.082894 10 1 0 3.758159 1.233866 0.849472 11 1 0 3.757696 -1.235682 0.848246 12 1 0 1.821400 -2.498362 -0.085151 13 1 0 -0.626655 -2.409623 -0.686779 14 1 0 -1.064553 -1.130644 -1.855790 15 1 0 -0.625644 2.411004 -0.684761 16 1 0 -1.064251 1.133080 -1.854685 17 16 0 -1.720041 -0.000042 0.299951 18 8 0 -1.382778 -0.001049 1.696880 19 8 0 -3.069170 0.000135 -0.190998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425247 0.000000 3 C 2.462918 1.431155 0.000000 4 C 2.820360 2.433480 1.373206 0.000000 5 C 2.433463 2.820376 2.430267 1.426202 0.000000 6 C 1.431136 2.462925 2.819025 2.430268 1.373210 7 C 1.428169 2.432277 3.734557 4.227591 3.740806 8 C 2.432262 1.428112 2.505922 3.740773 4.227574 9 H 3.442333 2.174481 1.088871 2.147074 3.425790 10 H 3.909239 3.429658 2.146822 1.089246 2.169914 11 H 3.429640 3.909254 3.401553 2.169916 1.089245 12 H 2.174469 3.442339 3.907823 3.425790 2.147075 13 H 2.165653 3.400098 4.583109 4.840236 4.068503 14 H 2.191713 2.833755 4.240545 4.932205 4.593235 15 H 3.400078 2.165635 2.723136 4.068526 4.840260 16 H 2.833710 2.191744 3.406018 4.593324 4.932225 17 S 2.711911 2.712202 3.844751 4.676940 4.676798 18 O 3.229613 3.230009 3.942167 4.524511 4.524278 19 O 3.880745 3.881063 5.104357 6.043688 6.043503 6 7 8 9 10 6 C 0.000000 7 C 2.505957 0.000000 8 C 3.734539 2.719775 0.000000 9 H 3.907822 4.594585 2.742361 0.000000 10 H 3.401554 5.314692 4.639948 2.492957 0.000000 11 H 2.146824 4.639982 5.314680 4.307446 2.469548 12 H 1.088872 2.742400 4.594577 4.996562 4.307445 13 H 2.723111 1.085455 3.780138 5.518105 5.904378 14 H 3.405896 1.089152 2.709882 4.964515 6.013975 15 H 4.583106 3.780077 1.085434 2.522495 4.791373 16 H 4.240501 2.709725 1.089116 3.651821 5.529761 17 S 3.844362 2.194728 2.195547 4.351664 5.642266 18 O 3.941570 3.087625 3.088545 4.437036 5.354657 19 O 5.103883 2.982165 2.983084 5.493623 7.015489 11 12 13 14 15 11 H 0.000000 12 H 2.492957 0.000000 13 H 4.791344 2.522461 0.000000 14 H 5.529641 3.651649 1.787213 0.000000 15 H 5.904413 5.518101 4.820628 3.755958 0.000000 16 H 6.013987 4.964434 3.755828 2.263724 1.787229 17 S 5.642077 4.351058 2.824041 2.520941 2.824979 18 O 5.354342 4.436099 3.472001 3.741486 3.473250 19 O 7.015224 5.492847 3.466787 2.840542 3.467984 16 17 18 19 16 H 0.000000 17 S 2.521206 0.000000 18 O 3.741834 1.437066 0.000000 19 O 2.840971 1.435681 2.531403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0968648 0.7113420 0.6630114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3531117773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.113702169280E-01 A.U. after 15 cycles NFock= 14 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=1.41D-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=5.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.58D-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=6.60D-06 Max=9.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-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 0.005331956 0.003354080 0.005975003 2 6 0.005329511 -0.003364512 0.005974905 3 6 -0.003192934 -0.001027549 -0.004303288 4 6 0.001879742 -0.003931883 -0.000347356 5 6 0.001880369 0.003931171 -0.000340260 6 6 -0.003189546 0.001031048 -0.004303209 7 6 -0.026646690 0.018175338 0.023675013 8 6 -0.026666626 -0.018204085 0.023665871 9 1 -0.000120438 -0.000112952 -0.000076761 10 1 -0.000156018 0.000101793 0.000056075 11 1 -0.000156509 -0.000101719 0.000057100 12 1 -0.000120120 0.000112926 -0.000076484 13 1 -0.001729720 0.001462433 0.002262889 14 1 0.002144312 -0.001458486 -0.001315770 15 1 -0.001734416 -0.001466740 0.002265432 16 1 0.002146141 0.001457988 -0.001317707 17 16 0.039866834 0.000013738 -0.043749492 18 8 -0.001613255 0.000017274 -0.011216909 19 8 0.006747409 0.000010138 0.003114947 ------------------------------------------------------------------- Cartesian Forces: Max 0.043749492 RMS 0.011220796 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 = 0.000005484 at pt 28 Maximum DWI gradient std dev = 0.004697805 at pt 24 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 1.46620 # 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 0.720347 -0.710691 -0.647794 2 6 0 0.720644 0.711495 -0.647191 3 6 0 1.834145 1.408953 -0.092045 4 6 0 2.901528 0.710597 0.425888 5 6 0 2.901251 -0.711670 0.425209 6 6 0 1.833556 -1.409113 -0.093320 7 6 0 -0.535889 -1.349779 -0.926982 8 6 0 -0.535227 1.351366 -0.925936 9 1 0 1.821788 2.497580 -0.083347 10 1 0 3.757210 1.234500 0.849817 11 1 0 3.756745 -1.236315 0.848596 12 1 0 1.820746 -2.497743 -0.085603 13 1 0 -0.637299 -2.400727 -0.672881 14 1 0 -1.052348 -1.139308 -1.863747 15 1 0 -0.636316 2.402081 -0.670847 16 1 0 -1.052035 1.141742 -1.862654 17 16 0 -1.712401 -0.000039 0.291526 18 8 0 -1.383336 -0.001042 1.692440 19 8 0 -3.066492 0.000139 -0.189853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422185 0.000000 3 C 2.458107 1.426366 0.000000 4 C 2.816097 2.430587 1.376685 0.000000 5 C 2.430571 2.816112 2.429672 1.422267 0.000000 6 C 1.426348 2.458113 2.818066 2.429673 1.376689 7 C 1.436840 2.430228 3.731592 4.229804 3.748271 8 C 2.430207 1.436783 2.512492 3.748239 4.229786 9 H 3.438716 2.172680 1.088732 2.149062 3.423909 10 H 3.905015 3.425682 2.148421 1.089211 2.168072 11 H 3.425664 3.905029 3.402740 2.168074 1.089210 12 H 2.172670 3.438723 3.906724 3.423910 2.149064 13 H 2.167961 3.395672 4.578107 4.838484 4.071861 14 H 2.191964 2.837073 4.238444 4.929271 4.588370 15 H 3.395646 2.167944 2.724793 4.071890 4.838509 16 H 2.837029 2.191998 3.396542 4.588461 4.929293 17 S 2.702890 2.703179 3.835411 4.670268 4.670126 18 O 3.225799 3.226191 3.940133 4.524450 4.524218 19 O 3.880096 3.880411 5.100056 6.041619 6.041435 6 7 8 9 10 6 C 0.000000 7 C 2.512524 0.000000 8 C 3.731571 2.701145 0.000000 9 H 3.906723 4.590483 2.753049 0.000000 10 H 3.402740 5.316598 4.646716 2.492393 0.000000 11 H 2.148423 4.646746 5.316585 4.307499 2.470816 12 H 1.088733 2.753083 4.590469 4.995324 4.307498 13 H 2.724759 1.085975 3.762001 5.512537 5.902982 14 H 3.396417 1.090209 2.711155 4.965625 6.010844 15 H 4.578100 3.761934 1.085952 2.529141 4.793614 16 H 4.238400 2.711009 1.090171 3.641852 5.522222 17 S 3.835023 2.165812 2.166621 4.343861 5.634929 18 O 3.939542 3.065719 3.066625 4.435014 5.353670 19 O 5.099586 2.961350 2.962252 5.490341 7.011952 11 12 13 14 15 11 H 0.000000 12 H 2.492392 0.000000 13 H 4.793575 2.529090 0.000000 14 H 5.522100 3.641677 1.783705 0.000000 15 H 5.903018 5.512526 4.802808 3.759990 0.000000 16 H 6.010857 4.965545 3.759874 2.281051 1.783726 17 S 5.634737 4.343257 2.801647 2.525629 2.802553 18 O 5.353354 4.434083 3.451059 3.748555 3.452269 19 O 7.011687 5.489570 3.449413 2.856052 3.450571 16 17 18 19 16 H 0.000000 17 S 2.525913 0.000000 18 O 3.748921 1.439044 0.000000 19 O 2.856494 1.437111 2.525083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1127702 0.7130684 0.6643372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6403537456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167811030915E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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=4.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-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=4.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.96D-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 0.004752570 0.002614769 0.006797345 2 6 0.004750562 -0.002625997 0.006797666 3 6 -0.003232511 -0.000910104 -0.004671364 4 6 0.002026396 -0.004038551 -0.000550273 5 6 0.002027278 0.004037883 -0.000543239 6 6 -0.003228830 0.000913657 -0.004670995 7 6 -0.028529378 0.020127080 0.026200875 8 6 -0.028554659 -0.020162639 0.026193543 9 1 -0.000109494 -0.000101816 -0.000080843 10 1 -0.000170809 0.000118076 0.000062629 11 1 -0.000171250 -0.000117993 0.000063582 12 1 -0.000109129 0.000101766 -0.000080565 13 1 -0.001949265 0.001618928 0.002524135 14 1 0.002180497 -0.001574344 -0.001105568 15 1 -0.001954430 -0.001623828 0.002526813 16 1 0.002182774 0.001573855 -0.001107524 17 16 0.043559978 0.000018159 -0.048364309 18 8 -0.001408322 0.000019708 -0.013127228 19 8 0.007938022 0.000011394 0.003135319 ------------------------------------------------------------------- Cartesian Forces: Max 0.048364309 RMS 0.012282391 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 = 0.000004988 at pt 29 Maximum DWI gradient std dev = 0.003791436 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 1.71057 # 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 0.722356 -0.709638 -0.644532 2 6 0 0.722652 0.710436 -0.643929 3 6 0 1.832679 1.408577 -0.094224 4 6 0 2.902468 0.708764 0.425584 5 6 0 2.902191 -0.709837 0.424909 6 6 0 1.832092 -1.408736 -0.095499 7 6 0 -0.549109 -1.340331 -0.914577 8 6 0 -0.548459 1.341900 -0.913533 9 1 0 1.821252 2.497080 -0.083802 10 1 0 3.756265 1.235169 0.850153 11 1 0 3.755798 -1.236983 0.848937 12 1 0 1.820213 -2.497244 -0.086056 13 1 0 -0.648330 -2.391670 -0.658591 14 1 0 -1.041031 -1.147881 -1.869660 15 1 0 -0.647377 2.392996 -0.656542 16 1 0 -1.040706 1.150313 -1.868578 17 16 0 -1.704741 -0.000036 0.282971 18 8 0 -1.383763 -0.001035 1.687665 19 8 0 -3.063605 0.000143 -0.188804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.454076 1.421878 0.000000 4 C 2.812454 2.428057 1.379995 0.000000 5 C 2.428041 2.812469 2.429204 1.418601 0.000000 6 C 1.421861 2.454083 2.817313 2.429205 1.379999 7 C 1.444757 2.428224 3.728591 4.231809 3.755425 8 C 2.428197 1.444699 2.519035 3.755396 4.231789 9 H 3.435845 2.170889 1.088613 2.150948 3.422212 10 H 3.901405 3.422051 2.149907 1.089188 2.166408 11 H 3.422033 3.901419 3.403958 2.166410 1.089187 12 H 2.170880 3.435851 3.905849 3.422212 2.150950 13 H 2.169841 3.391588 4.573379 4.836971 4.075381 14 H 2.191468 2.840130 4.236256 4.926100 4.583223 15 H 3.391555 2.169825 2.726895 4.075418 4.836997 16 H 2.840086 2.191504 3.386942 4.583314 4.926122 17 S 2.693436 2.693724 3.826200 4.663594 4.663452 18 O 3.221335 3.221723 3.937973 4.524205 4.523975 19 O 3.878786 3.879098 5.095708 6.039342 6.039159 6 7 8 9 10 6 C 0.000000 7 C 2.519064 0.000000 8 C 3.728565 2.682231 0.000000 9 H 3.905849 4.586341 2.763771 0.000000 10 H 3.403958 5.318244 4.653239 2.491780 0.000000 11 H 2.149908 4.653266 5.318230 4.307633 2.472152 12 H 1.088614 2.763798 4.586322 4.994325 4.307632 13 H 2.726852 1.086594 3.743596 5.507186 5.901756 14 H 3.386817 1.091425 2.712160 4.966659 6.007525 15 H 4.573368 3.743524 1.086569 2.536334 4.796118 16 H 4.236213 2.712027 1.091386 3.631806 5.514493 17 S 3.825815 2.136820 2.137616 4.336212 5.627612 18 O 3.937387 3.043358 3.044247 4.432922 5.352524 19 O 5.095242 2.940461 2.941344 5.487035 7.008235 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 H 4.796070 2.536266 0.000000 14 H 5.514370 3.631630 1.779863 0.000000 15 H 5.901793 5.507167 4.784666 3.763566 0.000000 16 H 6.007539 4.966579 3.763465 2.298194 1.779888 17 S 5.627419 4.335611 2.778931 2.528217 2.779803 18 O 5.352207 4.431998 3.429419 3.753303 3.430590 19 O 7.007970 5.486272 3.431475 2.869502 3.432592 16 17 18 19 16 H 0.000000 17 S 2.528519 0.000000 18 O 3.753686 1.440900 0.000000 19 O 2.869958 1.438431 2.518533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1290510 0.7148661 0.6656694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9408625284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= -0.000024 0.000000 0.000171 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) = -0.225587350540E-01 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -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=1.11D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 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 0.003798607 0.001809589 0.007455024 2 6 0.003796644 -0.001821366 0.007455950 3 6 -0.003106609 -0.000712580 -0.004833818 4 6 0.002069940 -0.003912029 -0.000798804 5 6 0.002070974 0.003911538 -0.000791994 6 6 -0.003102692 0.000715958 -0.004833213 7 6 -0.029276895 0.021337990 0.027920432 8 6 -0.029307669 -0.021380603 0.027916328 9 1 -0.000090517 -0.000082884 -0.000087706 10 1 -0.000176592 0.000129085 0.000060617 11 1 -0.000176975 -0.000128990 0.000061506 12 1 -0.000090105 0.000082819 -0.000087439 13 1 -0.002119034 0.001724378 0.002732711 14 1 0.002083361 -0.001617814 -0.000794235 15 1 -0.002124587 -0.001729832 0.002735529 16 1 0.002085918 0.001617257 -0.000795967 17 16 0.045780145 0.000023018 -0.051492224 18 8 -0.001061755 0.000021875 -0.014799859 19 8 0.008947839 0.000012590 0.002977162 ------------------------------------------------------------------- Cartesian Forces: Max 0.051492224 RMS 0.012939183 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 = 0.000004355 at pt 67 Maximum DWI gradient std dev = 0.003170256 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 1.95495 # 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 0.723822 -0.708974 -0.641118 2 6 0 0.724117 0.709767 -0.640514 3 6 0 1.831343 1.408313 -0.096365 4 6 0 2.903376 0.707087 0.425173 5 6 0 2.903100 -0.708160 0.424501 6 6 0 1.830757 -1.408470 -0.097640 7 6 0 -0.562021 -1.330806 -0.901981 8 6 0 -0.561387 1.332354 -0.900938 9 1 0 1.820843 2.496707 -0.084288 10 1 0 3.755342 1.235859 0.850444 11 1 0 3.754873 -1.237673 0.849234 12 1 0 1.819806 -2.496871 -0.086541 13 1 0 -0.659756 -2.382477 -0.643803 14 1 0 -1.030812 -1.156283 -1.873524 15 1 0 -0.658832 2.383773 -0.641739 16 1 0 -1.030474 1.158711 -1.872451 17 16 0 -1.697071 -0.000032 0.274289 18 8 0 -1.384041 -0.001027 1.682535 19 8 0 -3.060511 0.000147 -0.187868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418741 0.000000 3 C 2.450767 1.417749 0.000000 4 C 2.809388 2.425875 1.383103 0.000000 5 C 2.425860 2.809402 2.428872 1.415247 0.000000 6 C 1.417733 2.450774 2.816782 2.428873 1.383106 7 C 1.451936 2.426202 3.725584 4.233595 3.762221 8 C 2.426167 1.451880 2.525523 3.762196 4.233575 9 H 3.433643 2.169182 1.088512 2.152713 3.420720 10 H 3.898364 3.418780 2.151269 1.089174 2.164938 11 H 3.418763 3.898378 3.405196 2.164939 1.089173 12 H 2.169173 3.433649 3.905213 3.420719 2.152713 13 H 2.171384 3.387785 4.568955 4.835703 4.079038 14 H 2.190354 2.842927 4.234073 4.922804 4.577925 15 H 3.387745 2.171370 2.729456 4.079082 4.835729 16 H 2.842883 2.190390 3.377392 4.578015 4.922824 17 S 2.683522 2.683809 3.817135 4.656919 4.656778 18 O 3.216153 3.216538 3.935660 4.523752 4.523524 19 O 3.876785 3.877094 5.091320 6.036848 6.036667 6 7 8 9 10 6 C 0.000000 7 C 2.525547 0.000000 8 C 3.725554 2.663160 0.000000 9 H 3.905212 4.582196 2.774465 0.000000 10 H 3.405196 5.319623 4.659485 2.491135 0.000000 11 H 2.151270 4.659507 5.319608 4.307845 2.473532 12 H 1.088513 2.774482 4.582170 4.993579 4.307843 13 H 2.729403 1.087300 3.725019 5.502078 5.900696 14 H 3.377268 1.092758 2.712858 4.967659 6.004133 15 H 4.568939 3.724942 1.087273 2.544070 4.798880 16 H 4.234031 2.712739 1.092718 3.621846 5.506736 17 S 3.816752 2.107820 2.108598 4.328741 5.620337 18 O 3.935079 3.020554 3.021423 4.430759 5.351217 19 O 5.090859 2.919562 2.920422 5.483717 7.004351 11 12 13 14 15 11 H 0.000000 12 H 2.491132 0.000000 13 H 4.798821 2.543983 0.000000 14 H 5.506615 3.621672 1.775795 0.000000 15 H 5.900734 5.502052 4.766251 3.766651 0.000000 16 H 6.004146 4.967580 3.766567 2.314994 1.775823 17 S 5.620143 4.328143 2.755896 2.528620 2.756732 18 O 5.350899 4.429842 3.407014 3.755655 3.408144 19 O 7.004087 5.482961 3.412975 2.880702 3.414049 16 17 18 19 16 H 0.000000 17 S 2.528939 0.000000 18 O 3.756053 1.442617 0.000000 19 O 2.881171 1.439638 2.511764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1457146 0.7167397 0.6670075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2550456140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.285302476498E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.65D-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 0.002656947 0.001080788 0.007982576 2 6 0.002654579 -0.001093027 0.007984243 3 6 -0.002881340 -0.000469402 -0.004832284 4 6 0.002029335 -0.003624616 -0.001080592 5 6 0.002030464 0.003624419 -0.001074093 6 6 -0.002877172 0.000472444 -0.004831493 7 6 -0.029120756 0.021836610 0.028918312 8 6 -0.029156859 -0.021886177 0.028918596 9 1 -0.000067325 -0.000059608 -0.000098494 10 1 -0.000174509 0.000134484 0.000049831 11 1 -0.000174831 -0.000134368 0.000050666 12 1 -0.000066867 0.000059531 -0.000098246 13 1 -0.002234650 0.001779133 0.002891133 14 1 0.001888098 -0.001608705 -0.000438343 15 1 -0.002240501 -0.001785094 0.002894095 16 1 0.001890716 0.001607986 -0.000439623 17 16 0.046696455 0.000028104 -0.053259112 18 8 -0.000599280 0.000023766 -0.016194886 19 8 0.009747496 0.000013731 0.002657714 ------------------------------------------------------------------- Cartesian Forces: Max 0.053259112 RMS 0.013244509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670098 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 2.19933 # 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 0.724755 -0.708613 -0.637526 2 6 0 0.725049 0.709401 -0.636921 3 6 0 1.830131 1.408161 -0.098459 4 6 0 2.904244 0.705574 0.424637 5 6 0 2.903968 -0.706648 0.423967 6 6 0 1.829547 -1.408317 -0.099734 7 6 0 -0.574601 -1.321280 -0.889195 8 6 0 -0.573983 1.322805 -0.888151 9 1 0 1.820560 2.496461 -0.084839 10 1 0 3.754455 1.236557 0.850655 11 1 0 3.753984 -1.238370 0.849448 12 1 0 1.819525 -2.496626 -0.087091 13 1 0 -0.671547 -2.373195 -0.628436 14 1 0 -1.021828 -1.164496 -1.875409 15 1 0 -0.670655 2.374459 -0.626355 16 1 0 -1.021477 1.166920 -1.874343 17 16 0 -1.689407 -0.000027 0.265489 18 8 0 -1.384150 -0.001019 1.677037 19 8 0 -3.057215 0.000152 -0.187068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418014 0.000000 3 C 2.448097 1.414006 0.000000 4 C 2.806829 2.424008 1.385993 0.000000 5 C 2.423993 2.806843 2.428677 1.412222 0.000000 6 C 1.413991 2.448104 2.816478 2.428678 1.385995 7 C 1.458432 2.424128 3.722613 4.235169 3.768635 8 C 2.424086 1.458377 2.531928 3.768614 4.235148 9 H 3.432019 2.167608 1.088428 2.154348 3.419440 10 H 3.895824 3.415856 2.152507 1.089170 2.163663 11 H 3.415840 3.895838 3.406445 2.163664 1.089169 12 H 2.167600 3.432026 3.904818 3.419439 2.154349 13 H 2.172689 3.384221 4.564857 4.834673 4.082798 14 H 2.188776 2.845510 4.231996 4.919494 4.572596 15 H 3.384173 2.172675 2.732459 4.082850 4.834700 16 H 2.845465 2.188810 3.368031 4.572684 4.919513 17 S 2.673146 2.673430 3.808228 4.650251 4.650110 18 O 3.210198 3.210579 3.933164 4.523064 4.522837 19 O 3.874088 3.874393 5.086894 6.034136 6.033957 6 7 8 9 10 6 C 0.000000 7 C 2.531946 0.000000 8 C 3.722578 2.644086 0.000000 9 H 3.904817 4.578093 2.785070 0.000000 10 H 3.406445 5.320745 4.665432 2.490473 0.000000 11 H 2.152507 4.665447 5.320730 4.308131 2.474928 12 H 1.088428 2.785076 4.578060 4.993088 4.308129 13 H 2.732396 1.088080 3.706398 5.497240 5.899789 14 H 3.367909 1.094172 2.713285 4.968694 6.000780 15 H 4.564836 3.706319 1.088052 2.552308 4.801872 16 H 4.231953 2.713182 1.094133 3.612088 5.499090 17 S 3.807848 2.078894 2.079649 4.321464 5.613127 18 O 3.932588 2.997333 2.998177 4.428519 5.349744 19 O 5.086438 2.898713 2.899546 5.480392 7.000315 11 12 13 14 15 11 H 0.000000 12 H 2.490470 0.000000 13 H 4.801801 2.552201 0.000000 14 H 5.498972 3.611917 1.771608 0.000000 15 H 5.899827 5.497205 4.747654 3.769305 0.000000 16 H 6.000791 4.968615 3.769238 2.331417 1.771637 17 S 5.612932 4.320871 2.732593 2.526875 2.733390 18 O 5.349426 4.427610 3.383818 3.755640 3.384906 19 O 7.000052 5.479643 3.393964 2.889584 3.394993 16 17 18 19 16 H 0.000000 17 S 2.527207 0.000000 18 O 3.756050 1.444178 0.000000 19 O 2.890064 1.440731 2.504802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1627521 0.7186918 0.6683499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5827481677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= -0.000083 0.000000 0.000277 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) = -0.345501605966E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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=3.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.10D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.55D-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= 27 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001466962 0.000493100 0.008407690 2 6 0.001463789 -0.000505812 0.008410223 3 6 -0.002609251 -0.000210228 -0.004705634 4 6 0.001923104 -0.003239258 -0.001384509 5 6 0.001924342 0.003239436 -0.001378337 6 6 -0.002604750 0.000212842 -0.004704684 7 6 -0.028255005 0.021665200 0.029272084 8 6 -0.028296026 -0.021721328 0.029277692 9 1 -0.000043093 -0.000034837 -0.000113643 10 1 -0.000165897 0.000134447 0.000030465 11 1 -0.000166167 -0.000134290 0.000031255 12 1 -0.000042587 0.000034738 -0.000113417 13 1 -0.002294200 0.001785041 0.003002360 14 1 0.001629858 -0.001566909 -0.000080699 15 1 -0.002300256 -0.001791451 0.003005450 16 1 0.001632306 0.001565944 -0.000081335 17 16 0.046461540 0.000033140 -0.053784377 18 8 -0.000044165 0.000025387 -0.017283142 19 8 0.010319497 0.000014837 0.002192559 ------------------------------------------------------------------- Cartesian Forces: Max 0.053784377 RMS 0.013243623 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 = 0.000003281 at pt 67 Maximum DWI gradient std dev = 0.002284162 at pt 47 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 2.44371 # 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 0.725174 -0.708480 -0.633720 2 6 0 0.725466 0.709262 -0.633113 3 6 0 1.829029 1.408122 -0.100501 4 6 0 2.905065 0.704227 0.423956 5 6 0 2.904789 -0.705301 0.423288 6 6 0 1.828447 -1.408277 -0.101775 7 6 0 -0.586828 -1.311844 -0.876222 8 6 0 -0.586229 1.313343 -0.875174 9 1 0 1.820397 2.496341 -0.085489 10 1 0 3.753615 1.237251 0.850744 11 1 0 3.753143 -1.239063 0.849542 12 1 0 1.819365 -2.496506 -0.087739 13 1 0 -0.683656 -2.363882 -0.612405 14 1 0 -1.014154 -1.172562 -1.875430 15 1 0 -0.682796 2.365111 -0.610308 16 1 0 -1.013792 1.174981 -1.874366 17 16 0 -1.681771 -0.000021 0.256583 18 8 0 -1.384063 -0.001010 1.671160 19 8 0 -3.053725 0.000157 -0.186436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445981 1.410649 0.000000 4 C 2.804700 2.422410 1.388659 0.000000 5 C 2.422395 2.804714 2.428615 1.409528 0.000000 6 C 1.410635 2.445988 2.816399 2.428615 1.388661 7 C 1.464310 2.422001 3.719721 4.236545 3.774654 8 C 2.421951 1.464258 2.538222 3.774638 4.236524 9 H 3.430882 2.166199 1.088357 2.155855 3.418373 10 H 3.893708 3.413253 2.153624 1.089175 2.162576 11 H 3.413236 3.893722 3.407695 2.162577 1.089174 12 H 2.166192 3.430889 3.904661 3.418373 2.155855 13 H 2.173847 3.380868 4.561101 4.833865 4.086623 14 H 2.186888 2.847963 4.230129 4.916278 4.567336 15 H 3.380812 2.173834 2.735872 4.086683 4.833892 16 H 2.847917 2.186920 3.358955 4.567420 4.916294 17 S 2.662318 2.662599 3.799486 4.643602 4.643462 18 O 3.203415 3.203791 3.930445 4.522112 4.521887 19 O 3.870699 3.870999 5.082424 6.031208 6.031030 6 7 8 9 10 6 C 0.000000 7 C 2.538232 0.000000 8 C 3.719680 2.625187 0.000000 9 H 3.904660 4.574086 2.795521 0.000000 10 H 3.407695 5.321630 4.671064 2.489814 0.000000 11 H 2.153623 4.671071 5.321614 4.308485 2.476315 12 H 1.088358 2.795513 4.574045 4.992848 4.308482 13 H 2.735797 1.088925 3.687888 5.492694 5.899012 14 H 3.358838 1.095639 2.713550 4.969851 5.997571 15 H 4.561074 3.687806 1.088896 2.560982 4.805048 16 H 4.230085 2.713464 1.095600 3.602597 5.491655 17 S 3.799110 2.050129 2.050856 4.314397 5.606005 18 O 3.929875 2.973722 2.974539 4.426189 5.348095 19 O 5.081974 2.877974 2.878776 5.477061 6.996144 11 12 13 14 15 11 H 0.000000 12 H 2.489810 0.000000 13 H 4.804965 2.560855 0.000000 14 H 5.491541 3.602430 1.767400 0.000000 15 H 5.899050 5.492650 4.728993 3.771665 0.000000 16 H 5.997579 4.969772 3.771615 2.347543 1.767430 17 S 5.605811 4.313809 2.709098 2.523102 2.709852 18 O 5.347777 4.425289 3.359822 3.753354 3.360863 19 O 6.995883 5.476320 3.374516 2.896173 3.375497 16 17 18 19 16 H 0.000000 17 S 2.523444 0.000000 18 O 3.753773 1.445565 0.000000 19 O 2.896661 1.441709 2.497686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1801435 0.7207244 0.6696940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9234747499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.404939858139E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=7.48D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-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= 26 RMS=4.08D-08 Max=4.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322097 0.000059851 0.008747724 2 6 0.000317792 -0.000073132 0.008751250 3 6 -0.002327293 0.000041998 -0.004485231 4 6 0.001767707 -0.002805031 -0.001700844 5 6 0.001769085 0.002805659 -0.001694968 6 6 -0.002322322 -0.000039882 -0.004484151 7 6 -0.026825945 0.020868780 0.029043477 8 6 -0.026871294 -0.020930795 0.029055098 9 1 -0.000020120 -0.000010654 -0.000133031 10 1 -0.000151955 0.000129459 0.000002836 11 1 -0.000152167 -0.000129246 0.000003599 12 1 -0.000019559 0.000010535 -0.000132829 13 1 -0.002297597 0.001744725 0.003069303 14 1 0.001339767 -0.001509726 0.000249349 15 1 -0.002303762 -0.001751503 0.003072511 16 1 0.001341832 0.001508430 0.000249481 17 16 0.045198174 0.000037892 -0.053168417 18 8 0.000582312 0.000026729 -0.018041365 19 8 0.010653248 0.000015912 0.001596211 ------------------------------------------------------------------- Cartesian Forces: Max 0.053168417 RMS 0.012971440 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= -0.0000875609 Current lowest Hessian eigenvalue = 0.0004013835 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002922 at pt 67 Maximum DWI gradient std dev = 0.001994508 at pt 47 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 2.68809 # 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 0.725101 -0.708512 -0.629655 2 6 0 0.725390 0.709288 -0.629046 3 6 0 1.828020 1.408193 -0.102490 4 6 0 2.905831 0.703041 0.423106 5 6 0 2.905557 -0.704114 0.422442 6 6 0 1.827440 -1.408347 -0.103763 7 6 0 -0.598687 -1.302599 -0.863063 8 6 0 -0.598110 1.304068 -0.862008 9 1 0 1.820346 2.496343 -0.086275 10 1 0 3.752837 1.237929 0.850664 11 1 0 3.752364 -1.239739 0.849466 12 1 0 1.819318 -2.496509 -0.088524 13 1 0 -0.696021 -2.354605 -0.595612 14 1 0 -1.007812 -1.180578 -1.873717 15 1 0 -0.695195 2.355796 -0.593498 16 1 0 -1.007440 1.182989 -1.872651 17 16 0 -1.674187 -0.000014 0.247588 18 8 0 -1.383749 -0.001001 1.664893 19 8 0 -3.050050 0.000163 -0.186008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417800 0.000000 3 C 2.444335 1.407665 0.000000 4 C 2.802923 2.421030 1.391103 0.000000 5 C 2.421015 2.802937 2.428678 1.407156 0.000000 6 C 1.407652 2.444343 2.816540 2.428678 1.391104 7 C 1.469637 2.419841 3.716957 4.237744 3.780268 8 C 2.419784 1.469587 2.544369 3.780259 4.237722 9 H 3.430149 2.164970 1.088299 2.157239 3.417514 10 H 3.891936 3.410929 2.154626 1.089187 2.161664 11 H 3.410913 3.891950 3.408939 2.161665 1.089186 12 H 2.164963 3.430157 3.904736 3.417514 2.157239 13 H 2.174941 3.377716 4.557697 4.833253 4.090466 14 H 2.184839 2.850401 4.228584 4.913249 4.562216 15 H 3.377652 2.174929 2.739645 4.090535 4.833280 16 H 2.850353 2.184867 3.350227 4.562296 4.913263 17 S 2.651057 2.651333 3.790917 4.636988 4.636850 18 O 3.195742 3.196113 3.927458 4.520864 4.520641 19 O 3.866627 3.866923 5.077902 6.028066 6.027891 6 7 8 9 10 6 C 0.000000 7 C 2.544368 0.000000 8 C 3.716910 2.606668 0.000000 9 H 3.904735 4.570239 2.805746 0.000000 10 H 3.408938 5.322302 4.676362 2.489173 0.000000 11 H 2.154624 4.676361 5.322286 4.308900 2.477668 12 H 1.088299 2.805722 4.570188 4.992853 4.308897 13 H 2.739558 1.089826 3.669665 5.488463 5.898335 14 H 3.350115 1.097130 2.713831 4.971235 5.994598 15 H 4.557664 3.669582 1.089796 2.570015 4.808349 16 H 4.228537 2.713760 1.097092 3.593384 5.484496 17 S 3.790546 2.021626 2.022319 4.307554 5.598999 18 O 3.926895 2.949753 2.950536 4.423748 5.346254 19 O 5.077458 2.857407 2.858174 5.473721 6.991854 11 12 13 14 15 11 H 0.000000 12 H 2.489169 0.000000 13 H 4.808254 2.569865 0.000000 14 H 5.484387 3.593222 1.763265 0.000000 15 H 5.898373 5.488409 4.710402 3.773942 0.000000 16 H 5.994603 4.971154 3.773908 2.363568 1.763294 17 S 5.598806 4.306975 2.685497 2.517483 2.686204 18 O 5.345938 4.422857 3.335012 3.748932 3.336005 19 O 6.991595 5.472989 3.354722 2.900560 3.355652 16 17 18 19 16 H 0.000000 17 S 2.517829 0.000000 18 O 3.749355 1.446758 0.000000 19 O 2.901052 1.442569 2.490461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1978582 0.7228398 0.6710359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2764926038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.462525700516E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-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=9.19D-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=7.60D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.78D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000718930 -0.000232964 0.009010481 2 6 -0.000724620 0.000218963 0.009015101 3 6 -0.002059192 0.000270879 -0.004194570 4 6 0.001577755 -0.002358232 -0.002020970 5 6 0.001579290 0.002359405 -0.002015335 6 6 -0.002053588 -0.000269366 -0.004193411 7 6 -0.024940495 0.019492133 0.028279803 8 6 -0.024989429 -0.019559081 0.028297847 9 1 0.000000147 0.000011546 -0.000156080 10 1 -0.000133637 0.000120157 -0.000032732 11 1 -0.000133774 -0.000119882 -0.000031967 12 1 0.000000776 -0.000011663 -0.000155902 13 1 -0.002245886 0.001661247 0.003094420 14 1 0.001043813 -0.001451075 0.000533148 15 1 -0.002252059 -0.001668295 0.003097742 16 1 0.001045321 0.001449378 0.000534103 17 16 0.043002781 0.000042152 -0.051495364 18 8 0.001259830 0.000027763 -0.018449230 19 8 0.010741896 0.000016938 0.000882912 ------------------------------------------------------------------- Cartesian Forces: Max 0.051495364 RMS 0.012454978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002661 at pt 67 Maximum DWI gradient std dev = 0.001786731 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 2.93246 # 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 0.724551 -0.708661 -0.625273 2 6 0 0.724837 0.709430 -0.624662 3 6 0 1.827083 1.408370 -0.104427 4 6 0 2.906541 0.702007 0.422059 5 6 0 2.906267 -0.703080 0.421398 6 6 0 1.826506 -1.408523 -0.105701 7 6 0 -0.610158 -1.293666 -0.849714 8 6 0 -0.609605 1.295102 -0.848649 9 1 0 1.820398 2.496463 -0.087243 10 1 0 3.752135 1.238577 0.850354 11 1 0 3.751661 -1.240386 0.849160 12 1 0 1.819374 -2.496630 -0.089491 13 1 0 -0.708575 -2.345443 -0.577926 14 1 0 -1.002779 -1.188704 -1.870401 15 1 0 -0.707784 2.346593 -0.575792 16 1 0 -1.002401 1.191104 -1.869329 17 16 0 -1.666685 -0.000006 0.238519 18 8 0 -1.383168 -0.000991 1.658221 19 8 0 -3.046198 0.000169 -0.185834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418091 0.000000 3 C 2.443087 1.405029 0.000000 4 C 2.801423 2.419816 1.393329 0.000000 5 C 2.419800 2.801439 2.428857 1.405088 0.000000 6 C 1.405015 2.443096 2.816893 2.428856 1.393329 7 C 1.474467 2.417696 3.714376 4.238784 3.785467 8 C 2.417630 1.474421 2.550322 3.785465 4.238762 9 H 3.429749 2.163923 1.088250 2.158510 3.416855 10 H 3.890434 3.408841 2.155519 1.089207 2.160909 11 H 3.408824 3.890449 3.410167 2.160911 1.089206 12 H 2.163916 3.429757 3.905035 3.416854 2.158510 13 H 2.176039 3.374774 4.554654 4.832803 4.094274 14 H 2.182763 2.852970 4.227479 4.910494 4.557281 15 H 3.374701 2.176027 2.743720 4.094351 4.832831 16 H 2.852919 2.182787 3.341864 4.557356 4.910503 17 S 2.639382 2.639651 3.782532 4.630432 4.630296 18 O 3.187102 3.187465 3.924148 4.519281 4.519060 19 O 3.861877 3.862166 5.073315 6.024717 6.024544 6 7 8 9 10 6 C 0.000000 7 C 2.550310 0.000000 8 C 3.714324 2.588768 0.000000 9 H 3.905035 4.566623 2.815657 0.000000 10 H 3.410165 5.322789 4.681301 2.488568 0.000000 11 H 2.155516 4.681290 5.322772 4.309370 2.478964 12 H 1.088251 2.815615 4.566562 4.993094 4.309367 13 H 2.743620 1.090775 3.651938 5.484572 5.897721 14 H 3.341758 1.098622 2.714380 4.972972 5.991945 15 H 4.554614 3.651856 1.090745 2.579311 4.811701 16 H 4.227430 2.714323 1.098586 3.584409 5.477640 17 S 3.782168 1.993504 1.994156 4.300957 5.592141 18 O 3.923592 2.925456 2.926201 4.421171 5.344203 19 O 5.072877 2.837082 2.837809 5.470372 6.987465 11 12 13 14 15 11 H 0.000000 12 H 2.488563 0.000000 13 H 4.811593 2.579138 0.000000 14 H 5.477535 3.584251 1.759287 0.000000 15 H 5.897759 5.484508 4.692037 3.776422 0.000000 16 H 5.991947 4.972888 3.776403 2.379809 1.759315 17 S 5.591949 4.300387 2.661885 2.510243 2.662541 18 O 5.343889 4.420292 3.309364 3.742531 3.310304 19 O 6.987208 5.469650 3.334684 2.902886 3.335560 16 17 18 19 16 H 0.000000 17 S 2.510586 0.000000 18 O 3.742951 1.447735 0.000000 19 O 2.903376 1.443306 2.483186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2158536 0.7250416 0.6723708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6408318867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= -0.000170 -0.000001 0.000421 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) = -0.517284071714E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-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 -0.001620840 -0.000410975 0.009195818 2 6 -0.001628059 0.000396103 0.009201645 3 6 -0.001818788 0.000465687 -0.003850583 4 6 0.001366687 -0.001924911 -0.002336863 5 6 0.001368461 0.001926688 -0.002331383 6 6 -0.001812347 -0.000464830 -0.003849391 7 6 -0.022678633 0.017581761 0.027019040 8 6 -0.022730177 -0.017652359 0.027043584 9 1 0.000016965 0.000030651 -0.000181826 10 1 -0.000111457 0.000107343 -0.000075835 11 1 -0.000111521 -0.000106984 -0.000075050 12 1 0.000017676 -0.000030774 -0.000181671 13 1 -0.002140749 0.001538025 0.003079414 14 1 0.000762957 -0.001401398 0.000759919 15 1 -0.002146824 -0.001545231 0.003082826 16 1 0.000763792 0.001399272 0.000761709 17 16 0.039954709 0.000045530 -0.048841265 18 8 0.001967745 0.000028479 -0.018487503 19 8 0.010580405 0.000017923 0.000067416 ------------------------------------------------------------------- Cartesian Forces: Max 0.048841265 RMS 0.011716996 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 = 0.000002477 at pt 29 Maximum DWI gradient std dev = 0.001653164 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 3.17684 # 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 0.723532 -0.708891 -0.620499 2 6 0 0.723815 0.709652 -0.619885 3 6 0 1.826195 1.408650 -0.106316 4 6 0 2.907190 0.701116 0.420776 5 6 0 2.906917 -0.702187 0.420117 6 6 0 1.825622 -1.408803 -0.107589 7 6 0 -0.621211 -1.285194 -0.836171 8 6 0 -0.620685 1.286593 -0.835091 9 1 0 1.820546 2.496698 -0.088444 10 1 0 3.751528 1.239185 0.849733 11 1 0 3.751054 -1.240992 0.848544 12 1 0 1.819526 -2.496865 -0.090691 13 1 0 -0.721232 -2.336490 -0.559174 14 1 0 -0.998998 -1.197169 -1.865602 15 1 0 -0.720478 2.337596 -0.557018 16 1 0 -0.998617 1.199555 -1.864517 17 16 0 -1.659306 0.000003 0.229395 18 8 0 -1.382267 -0.000980 1.651126 19 8 0 -3.042179 0.000176 -0.185981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418543 0.000000 3 C 2.442177 1.402709 0.000000 4 C 2.800131 2.418714 1.395343 0.000000 5 C 2.418697 2.800148 2.429141 1.403303 0.000000 6 C 1.402696 2.442187 2.817453 2.429139 1.395342 7 C 1.478842 2.415633 3.712045 4.239688 3.790230 8 C 2.415559 1.478802 2.556019 3.790236 4.239666 9 H 3.429625 2.163050 1.088210 2.159680 3.416387 10 H 3.889132 3.406939 2.156307 1.089234 2.160293 11 H 3.406921 3.889149 3.411370 2.160295 1.089233 12 H 2.163042 3.429633 3.905552 3.416386 2.159679 13 H 2.177196 3.372065 4.551981 4.832473 4.097978 14 H 2.180781 2.855847 4.226948 4.908086 4.552548 15 H 3.371984 2.177185 2.748020 4.098063 4.832501 16 H 2.855792 2.180799 3.333850 4.552619 4.908093 17 S 2.627312 2.627573 3.774348 4.623967 4.623833 18 O 3.177390 3.177746 3.920444 4.517315 4.517098 19 O 3.856444 3.856726 5.068649 6.021167 6.020997 6 7 8 9 10 6 C 0.000000 7 C 2.555993 0.000000 8 C 3.711986 2.571787 0.000000 9 H 3.905552 4.563330 2.825146 0.000000 10 H 3.411367 5.323121 4.685844 2.488013 0.000000 11 H 2.156303 4.685822 5.323103 4.309888 2.480178 12 H 1.088211 2.825082 4.563258 4.993564 4.309885 13 H 2.747908 1.091767 3.634965 5.481052 5.897123 14 H 3.333748 1.100091 2.715538 4.975216 5.989689 15 H 4.551935 3.634885 1.091737 2.588760 4.815007 16 H 4.226897 2.715494 1.100057 3.575570 5.471070 17 S 3.773992 1.965910 1.966514 4.294634 5.585474 18 O 3.919897 2.900872 2.901573 4.418429 5.341919 19 O 5.068220 2.817092 2.817773 5.467013 6.983001 11 12 13 14 15 11 H 0.000000 12 H 2.488008 0.000000 13 H 4.814887 2.588561 0.000000 14 H 5.470970 3.575416 1.755551 0.000000 15 H 5.897160 5.480976 4.674086 3.779488 0.000000 16 H 5.989687 4.975130 3.779481 2.396724 1.755577 17 S 5.585285 4.294075 2.638375 2.501648 2.638974 18 O 5.341606 4.417562 3.282834 3.734319 3.283718 19 O 6.982747 5.466303 3.314525 2.903334 3.315343 16 17 18 19 16 H 0.000000 17 S 2.501980 0.000000 18 O 3.734731 1.448471 0.000000 19 O 2.903814 1.443910 2.475938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2340692 0.7273344 0.6736913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0151760752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= -0.000195 -0.000001 0.000465 Rot= 1.000000 0.000000 -0.000031 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) = -0.568342523466E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-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=3.60D-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=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.10D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.96D-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 -0.002362918 -0.000502078 0.009296831 2 6 -0.002371693 0.000486196 0.009303976 3 6 -0.001612426 0.000619662 -0.003464987 4 6 0.001147752 -0.001523166 -0.002640474 5 6 0.001149869 0.001525583 -0.002635049 6 6 -0.001604940 -0.000619492 -0.003463820 7 6 -0.020105991 0.015191647 0.025296648 8 6 -0.020158886 -0.015264222 0.025327342 9 1 0.000030102 0.000046076 -0.000208906 10 1 -0.000085691 0.000091822 -0.000126099 11 1 -0.000085686 -0.000091348 -0.000125277 12 1 0.000030914 -0.000046215 -0.000208775 13 1 -0.001984277 0.001379043 0.003024969 14 1 0.000513685 -0.001367735 0.000924505 15 1 -0.001990140 -0.001386270 0.003028430 16 1 0.000513797 0.001365199 0.000927086 17 16 0.036128367 0.000047592 -0.045285070 18 8 0.002683448 0.000028854 -0.018137365 19 8 0.010164715 0.000018853 -0.000833963 ------------------------------------------------------------------- Cartesian Forces: Max 0.045285070 RMS 0.010780106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002321 at pt 29 Maximum DWI gradient std dev = 0.001594038 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 3.42120 # 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 0.722042 -0.709178 -0.615239 2 6 0 0.722319 0.709929 -0.614621 3 6 0 1.825329 1.409032 -0.108157 4 6 0 2.907778 0.700354 0.419204 5 6 0 2.907506 -0.701424 0.418548 6 6 0 1.824761 -1.409185 -0.109429 7 6 0 -0.631795 -1.277379 -0.822427 8 6 0 -0.631299 1.278737 -0.821328 9 1 0 1.820784 2.497046 -0.089942 10 1 0 3.751049 1.239740 0.848691 11 1 0 3.750576 -1.241543 0.847508 12 1 0 1.819770 -2.497214 -0.092188 13 1 0 -0.733881 -2.327865 -0.539126 14 1 0 -0.996374 -1.206290 -1.859418 15 1 0 -0.733165 2.328923 -0.536947 16 1 0 -0.995996 1.208659 -1.858314 17 16 0 -1.652107 0.000013 0.220239 18 8 0 -1.380979 -0.000968 1.643584 19 8 0 -3.038005 0.000184 -0.186540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419107 0.000000 3 C 2.441554 1.400672 0.000000 4 C 2.798981 2.417668 1.397150 0.000000 5 C 2.417650 2.799000 2.429517 1.401779 0.000000 6 C 1.400659 2.441566 2.818218 2.429514 1.397148 7 C 1.482786 2.413753 3.710047 4.240478 3.794522 8 C 2.413671 1.482752 2.561370 3.794537 4.240457 9 H 3.429730 2.162337 1.088176 2.160761 3.416100 10 H 3.887963 3.405171 2.156992 1.089267 2.159793 11 H 3.405152 3.887982 3.412538 2.159796 1.089266 12 H 2.162329 3.429738 3.906283 3.416099 2.160760 13 H 2.178452 3.369631 4.549691 4.832203 4.101481 14 H 2.179003 2.859252 4.227155 4.906100 4.548000 15 H 3.369542 2.178441 2.752445 4.101576 4.832231 16 H 2.859193 2.179015 3.326120 4.548067 4.906103 17 S 2.614873 2.615123 3.766397 4.617642 4.617512 18 O 3.166472 3.166817 3.916263 4.514909 4.514694 19 O 3.850316 3.850588 5.063894 6.017433 6.017266 6 7 8 9 10 6 C 0.000000 7 C 2.561329 0.000000 8 C 3.709981 2.556116 0.000000 9 H 3.906282 4.560479 2.834064 0.000000 10 H 3.412534 5.323331 4.689932 2.487523 0.000000 11 H 2.156987 4.689898 5.323312 4.310448 2.481284 12 H 1.088177 2.833976 4.560394 4.994261 4.310444 13 H 2.752319 1.092796 3.619080 5.477942 5.896477 14 H 3.326023 1.101509 2.717769 4.978165 5.987900 15 H 4.549638 3.619004 1.092767 2.598217 4.818141 16 H 4.227100 2.717735 1.101478 3.566698 5.464730 17 S 3.766050 1.939051 1.939599 4.288632 5.579066 18 O 3.915725 2.876059 2.876709 4.415482 5.339375 19 O 5.063474 2.797565 2.798194 5.463652 6.978500 11 12 13 14 15 11 H 0.000000 12 H 2.487519 0.000000 13 H 4.818008 2.597992 0.000000 14 H 5.464634 3.566547 1.752143 0.000000 15 H 5.896513 5.477854 4.656789 3.783642 0.000000 16 H 5.987896 4.978075 3.783644 2.414949 1.752166 17 S 5.578881 4.288087 2.615109 2.492012 2.615647 18 O 5.339066 4.414629 3.255367 3.724479 3.256189 19 O 6.978250 5.462956 3.294408 2.902130 3.295163 16 17 18 19 16 H 0.000000 17 S 2.492326 0.000000 18 O 3.724875 1.448938 0.000000 19 O 2.902592 1.444363 2.468824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2524136 0.7297238 0.6749864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3975666845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= -0.000214 -0.000001 0.000509 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) = -0.614939506640E-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=8.36D-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=4.83D-05 Max=5.25D-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=5.51D-07 Max=9.70D-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 -0.002932675 -0.000531901 0.009300493 2 6 -0.002942927 0.000514911 0.009308973 3 6 -0.001440627 0.000728750 -0.003045673 4 6 0.000934890 -0.001164891 -0.002923230 5 6 0.000937429 0.001168011 -0.002917778 6 6 -0.001431911 -0.000729334 -0.003044627 7 6 -0.017286594 0.012393585 0.023154329 8 6 -0.017339273 -0.012466037 0.023190300 9 1 0.000039656 0.000057418 -0.000235510 10 1 -0.000056343 0.000074405 -0.000183009 11 1 -0.000056253 -0.000073803 -0.000182124 12 1 0.000040594 -0.000057563 -0.000235402 13 1 -0.001779103 0.001189367 0.002930577 14 1 0.000308572 -0.001353622 0.001025874 15 1 -0.001784631 -0.001196452 0.002934048 16 1 0.000307976 0.001350738 0.001029138 17 16 0.031608909 0.000047893 -0.040923117 18 8 0.003379886 0.000028835 -0.017381704 19 8 0.009492424 0.000019690 -0.001801558 ------------------------------------------------------------------- Cartesian Forces: Max 0.040923117 RMS 0.009671725 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 = 0.001618550 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 3.66555 # 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 0.720061 -0.709505 -0.609370 2 6 0 0.720331 0.710246 -0.608746 3 6 0 1.824459 1.409516 -0.109947 4 6 0 2.908310 0.699712 0.417268 5 6 0 2.908040 -0.700779 0.416616 6 6 0 1.823896 -1.409670 -0.111219 7 6 0 -0.641825 -1.270484 -0.808480 8 6 0 -0.641362 1.271797 -0.807357 9 1 0 1.821111 2.497507 -0.091815 10 1 0 3.750747 1.240227 0.847068 11 1 0 3.750275 -1.242025 0.845892 12 1 0 1.820105 -2.497676 -0.094061 13 1 0 -0.746351 -2.319733 -0.517492 14 1 0 -0.994770 -1.216502 -1.851925 15 1 0 -0.745675 2.320738 -0.515287 16 1 0 -0.994399 1.218848 -1.850795 17 16 0 -1.645176 0.000024 0.211085 18 8 0 -1.379213 -0.000954 1.635579 19 8 0 -3.033703 0.000194 -0.187640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419752 0.000000 3 C 2.441182 1.398884 0.000000 4 C 2.797912 2.416623 1.398753 0.000000 5 C 2.416604 2.797933 2.429972 1.400491 0.000000 6 C 1.398870 2.441195 2.819186 2.429967 1.398750 7 C 1.486296 2.412189 3.708491 4.241178 3.798284 8 C 2.412101 1.486269 2.566246 3.798310 4.241158 9 H 3.430030 2.161767 1.088148 2.161766 3.415985 10 H 3.886866 3.403483 2.157574 1.089305 2.159387 11 H 3.403463 3.886887 3.413659 2.159390 1.089305 12 H 2.161758 3.430039 3.907227 3.415983 2.161766 13 H 2.179825 3.367529 4.547796 4.831911 4.104648 14 H 2.177529 2.863464 4.228298 4.904604 4.543585 15 H 3.367433 2.179815 2.756848 4.104752 4.831940 16 H 2.863399 2.177536 3.318563 4.543649 4.904605 17 S 2.602100 2.602337 3.758735 4.611540 4.611414 18 O 3.154171 3.154502 3.911496 4.511991 4.511781 19 O 3.843471 3.843732 5.059047 6.013547 6.013384 6 7 8 9 10 6 C 0.000000 7 C 2.566190 0.000000 8 C 3.708419 2.542281 0.000000 9 H 3.907226 4.558226 2.842207 0.000000 10 H 3.413652 5.323458 4.693479 2.487117 0.000000 11 H 2.157568 4.693431 5.323439 4.311040 2.482252 12 H 1.088149 2.842094 4.558129 4.995184 4.311035 13 H 2.756709 1.093857 3.604737 5.475296 5.895696 14 H 3.318471 1.102842 2.721700 4.982072 5.986653 15 H 4.547737 3.604667 1.093830 2.607483 4.820926 16 H 4.228241 2.721673 1.102815 3.557538 5.458510 17 S 3.758401 1.913222 1.913706 4.283026 5.573021 18 O 3.910971 2.851118 2.851711 4.412287 5.336551 19 O 5.058639 2.778694 2.779266 5.460309 6.974028 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 4.820779 2.607231 0.000000 14 H 5.458417 3.557389 1.749154 0.000000 15 H 5.895732 5.475196 4.640471 3.789553 0.000000 16 H 5.986647 4.981977 3.789561 2.435350 1.749173 17 S 5.572841 4.282498 2.592293 2.481728 2.592764 18 O 5.336245 4.411452 3.226912 3.713224 3.227669 19 O 6.973783 5.459630 3.274574 2.899558 3.275263 16 17 18 19 16 H 0.000000 17 S 2.482014 0.000000 18 O 3.713597 1.449110 0.000000 19 O 2.899994 1.444642 2.462004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2707408 0.7322143 0.6762382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7848211479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= -0.000226 -0.000001 0.000552 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) = -0.656461043678E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003321186 -0.000521409 0.009187951 2 6 -0.003332690 0.000503293 0.009197702 3 6 -0.001298965 0.000790515 -0.002598316 4 6 0.000743618 -0.000857398 -0.003175474 5 6 0.000746664 0.000861264 -0.003169925 6 6 -0.001288879 -0.000791906 -0.002597522 7 6 -0.014297696 0.009293068 0.020651967 8 6 -0.014348234 -0.009362831 0.020691692 9 1 0.000045893 0.000064325 -0.000259177 10 1 -0.000023173 0.000055997 -0.000245666 11 1 -0.000022992 -0.000055247 -0.000244703 12 1 0.000046988 -0.000064477 -0.000259101 13 1 -0.001529210 0.000976317 0.002794676 14 1 0.000156588 -0.001358452 0.001066357 15 1 -0.001534267 -0.000983071 0.002798108 16 1 0.000155380 0.001355348 0.001070143 17 16 0.026514581 0.000045933 -0.035889786 18 8 0.004021812 0.000028357 -0.016209687 19 8 0.008565768 0.000020376 -0.002809237 ------------------------------------------------------------------- Cartesian Forces: Max 0.035889786 RMS 0.008430627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001742163 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 3.90986 # 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 0.717560 -0.709866 -0.602741 2 6 0 0.717821 0.710593 -0.602109 3 6 0 1.823552 1.410102 -0.111673 4 6 0 2.908796 0.699177 0.414868 5 6 0 2.908529 -0.700241 0.414220 6 6 0 1.822998 -1.410257 -0.112944 7 6 0 -0.651162 -1.264869 -0.794348 8 6 0 -0.650735 1.266133 -0.793195 9 1 0 1.821530 2.498081 -0.094154 10 1 0 3.750707 1.240627 0.844630 11 1 0 3.750236 -1.242417 0.843463 12 1 0 1.820534 -2.498251 -0.096399 13 1 0 -0.758369 -2.312321 -0.493934 14 1 0 -0.993985 -1.228379 -1.843185 15 1 0 -0.757735 2.313269 -0.491699 16 1 0 -0.993627 1.230698 -1.842022 17 16 0 -1.638649 0.000036 0.201992 18 8 0 -1.376852 -0.000939 1.627114 19 8 0 -3.029323 0.000205 -0.189464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420459 0.000000 3 C 2.441031 1.397312 0.000000 4 C 2.796864 2.415521 1.400148 0.000000 5 C 2.415501 2.796887 2.430490 1.399418 0.000000 6 C 1.397298 2.441045 2.820359 2.430484 1.400143 7 C 1.489343 2.411125 3.707523 4.241814 3.801426 8 C 2.411032 1.489323 2.570466 3.801462 4.241796 9 H 3.430500 2.161320 1.088122 2.162708 3.416032 10 H 3.885780 3.401821 2.158046 1.089347 2.159047 11 H 3.401800 3.885803 3.414711 2.159051 1.089347 12 H 2.161308 3.430510 3.908384 3.416029 2.162708 13 H 2.181299 3.365835 4.546303 4.831474 4.107272 14 H 2.176452 2.868826 4.230630 4.903670 4.539209 15 H 3.365735 2.181290 2.761010 4.107384 4.831503 16 H 2.868757 2.176453 3.311011 4.539270 4.903669 17 S 2.589069 2.589290 3.751467 4.605797 4.605676 18 O 3.140285 3.140600 3.906020 4.508489 4.508283 19 O 3.835900 3.836146 5.054132 6.009578 6.009420 6 7 8 9 10 6 C 0.000000 7 C 2.570392 0.000000 8 C 3.707446 2.531003 0.000000 9 H 3.908383 4.556783 2.849288 0.000000 10 H 3.414703 5.323553 4.696361 2.486811 0.000000 11 H 2.158039 4.696300 5.323535 4.311654 2.483045 12 H 1.088123 2.849148 4.556674 4.996332 4.311649 13 H 2.760856 1.094941 3.592558 5.473177 5.894655 14 H 3.310922 1.104046 2.728166 4.987257 5.986021 15 H 4.546238 3.592496 1.094917 2.616257 4.823109 16 H 4.230571 2.728142 1.104023 3.547733 5.452238 17 S 3.751148 1.888865 1.889279 4.277939 5.567513 18 O 3.905510 2.826238 2.826767 4.408798 5.333443 19 O 5.053738 2.760787 2.761294 5.457035 6.969706 11 12 13 14 15 11 H 0.000000 12 H 2.486808 0.000000 13 H 4.822950 2.615979 0.000000 14 H 5.452147 3.547584 1.746688 0.000000 15 H 5.894690 5.473066 4.625590 3.798105 0.000000 16 H 5.986014 4.987160 3.798114 2.459078 1.746704 17 S 5.567339 4.277432 2.570253 2.471304 2.570654 18 O 5.333142 4.407986 3.197476 3.700833 3.198161 19 O 6.969467 5.456377 3.255412 2.895999 3.256029 16 17 18 19 16 H 0.000000 17 S 2.471553 0.000000 18 O 3.701174 1.448968 0.000000 19 O 2.896398 1.444718 2.455731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2888091 0.7348036 0.6774173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1714644417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= -0.000225 -0.000001 0.000594 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) = -0.692510993302E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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=4.42D-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=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.17D-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=7.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003520699 -0.000486126 0.008935461 2 6 -0.003533027 0.000467005 0.008946259 3 6 -0.001178453 0.000803494 -0.002128640 4 6 0.000592489 -0.000604449 -0.003385669 5 6 0.000596130 0.000609070 -0.003380011 6 6 -0.001166955 -0.000805686 -0.002128236 7 6 -0.011247620 0.006053026 0.017884685 8 6 -0.011293757 -0.006117186 0.017925971 9 1 0.000049101 0.000066490 -0.000276552 10 1 0.000014053 0.000037622 -0.000312419 11 1 0.000014320 -0.000036701 -0.000311376 12 1 0.000050378 -0.000066663 -0.000276517 13 1 -0.001242037 0.000750957 0.002615276 14 1 0.000062643 -0.001376367 0.001051769 15 1 -0.001246479 -0.000757181 0.002618597 16 1 0.000060994 0.001373242 0.001055869 17 16 0.021028950 0.000041265 -0.030386488 18 8 0.004560244 0.000027355 -0.014629042 19 8 0.007399725 0.000020835 -0.003818938 ------------------------------------------------------------------- Cartesian Forces: Max 0.030386488 RMS 0.007115553 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 = 0.000001710 at pt 33 Maximum DWI gradient std dev = 0.001984314 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 4.15410 # 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 0.714511 -0.710254 -0.595194 2 6 0 0.714761 0.710965 -0.594553 3 6 0 1.822582 1.410785 -0.113298 4 6 0 2.909267 0.698738 0.411872 5 6 0 2.909003 -0.699798 0.411228 6 6 0 1.822038 -1.410942 -0.114569 7 6 0 -0.659587 -1.261004 -0.780099 8 6 0 -0.659197 1.262216 -0.778911 9 1 0 1.822044 2.498761 -0.097045 10 1 0 3.751064 1.240916 0.841051 11 1 0 3.750597 -1.242696 0.839895 12 1 0 1.821062 -2.498933 -0.099291 13 1 0 -0.769486 -2.305946 -0.468142 14 1 0 -0.993723 -1.242627 -1.833271 15 1 0 -0.768894 2.306833 -0.465874 16 1 0 -0.993383 1.244915 -1.832066 17 16 0 -1.632741 0.000049 0.193068 18 8 0 -1.373762 -0.000921 1.618253 19 8 0 -3.024970 0.000219 -0.192262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421219 0.000000 3 C 2.441077 1.395931 0.000000 4 C 2.795782 2.414311 1.401320 0.000000 5 C 2.414289 2.795808 2.431049 1.398537 0.000000 6 C 1.395916 2.441093 2.821728 2.431041 1.401314 7 C 1.491864 2.410793 3.707323 4.242417 3.803820 8 C 2.410698 1.491853 2.573779 3.803867 4.242403 9 H 3.431117 2.160973 1.088097 2.163593 3.416226 10 H 3.884653 3.400139 2.158398 1.089392 2.158747 11 H 3.400117 3.884679 3.415667 2.158751 1.089391 12 H 2.160960 3.431127 3.909744 3.416223 2.163592 13 H 2.182801 3.364627 4.545198 4.830712 4.109049 14 H 2.175848 2.875736 4.234439 4.903355 4.534723 15 H 3.364525 2.182793 2.764590 4.109170 4.830742 16 H 2.875664 2.175845 3.303231 4.534782 4.903356 17 S 2.575942 2.576144 3.744769 4.600639 4.600524 18 O 3.124641 3.124935 3.899718 4.504355 4.504155 19 O 3.827641 3.827869 5.049227 6.005670 6.005519 6 7 8 9 10 6 C 0.000000 7 C 2.573689 0.000000 8 C 3.707243 2.523221 0.000000 9 H 3.909743 4.556412 2.854915 0.000000 10 H 3.415656 5.323681 4.698418 2.486627 0.000000 11 H 2.158390 4.698344 5.323664 4.312270 2.483613 12 H 1.088099 2.854749 4.556294 4.997695 4.312264 13 H 2.764425 1.096037 3.583367 5.471650 5.893182 14 H 3.303146 1.105059 2.738215 4.994097 5.986066 15 H 4.545129 3.583315 1.096015 2.624087 4.824339 16 H 4.234380 2.738191 1.105042 3.536815 5.445673 17 S 3.744468 1.866639 1.866976 4.273555 5.562822 18 O 3.899227 2.801776 2.802233 4.404979 5.330107 19 O 5.048851 2.744316 2.744754 5.453927 6.965752 11 12 13 14 15 11 H 0.000000 12 H 2.486625 0.000000 13 H 4.824170 2.623783 0.000000 14 H 5.445584 3.536666 1.744851 0.000000 15 H 5.893215 5.471531 4.612779 3.810379 0.000000 16 H 5.986061 4.993998 3.810385 2.487543 1.744863 17 S 5.562655 4.273072 2.549513 2.461430 2.549841 18 O 5.329812 4.404193 3.167227 3.687720 3.167835 19 O 6.965521 5.453295 3.237546 2.891979 3.238088 16 17 18 19 16 H 0.000000 17 S 2.461634 0.000000 18 O 3.688021 1.448524 0.000000 19 O 2.892330 1.444569 2.450398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3062234 0.7374704 0.6784755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5480470229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= -0.000206 -0.000001 0.000632 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723015077161E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=1.87D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.28D-05 Max=3.67D-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=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003525441 -0.000435888 0.008518482 2 6 -0.003537998 0.000416079 0.008529856 3 6 -0.001065468 0.000767469 -0.001645874 4 6 0.000503706 -0.000406637 -0.003540332 5 6 0.000507927 0.000412018 -0.003534640 6 6 -0.001052704 -0.000770451 -0.001646032 7 6 -0.008295277 0.002920185 0.015004203 8 6 -0.008334728 -0.002975837 0.015044283 9 1 0.000049440 0.000063724 -0.000283124 10 1 0.000055113 0.000020508 -0.000380149 11 1 0.000055478 -0.000019416 -0.000379034 12 1 0.000050918 -0.000063908 -0.000283147 13 1 -0.000932162 0.000530167 0.002391974 14 1 0.000025855 -0.001394574 0.000992308 15 1 -0.000935843 -0.000535670 0.002395121 16 1 0.000024012 0.001391677 0.000996460 17 16 0.015442827 0.000033880 -0.024716637 18 8 0.004926316 0.000025741 -0.012690839 19 8 0.006038028 0.000020934 -0.004772876 ------------------------------------------------------------------- Cartesian Forces: Max 0.024716637 RMS 0.005813670 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 = 0.000001352 at pt 33 Maximum DWI gradient std dev = 0.002357391 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 4.39822 # 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 0.710925 -0.710663 -0.586626 2 6 0 0.711163 0.711353 -0.585972 3 6 0 1.821537 1.411549 -0.114754 4 6 0 2.909788 0.698387 0.408133 5 6 0 2.909528 -0.699441 0.407496 6 6 0 1.821007 -1.411710 -0.116026 7 6 0 -0.666803 -1.259404 -0.765891 8 6 0 -0.666449 1.260562 -0.764662 9 1 0 1.822654 2.499528 -0.100514 10 1 0 3.752026 1.241071 0.835917 11 1 0 3.751564 -1.242836 0.834775 12 1 0 1.821692 -2.499702 -0.102760 13 1 0 -0.779041 -2.300984 -0.440029 14 1 0 -0.993562 -1.259932 -1.822322 15 1 0 -0.778489 2.301807 -0.437723 16 1 0 -0.993245 1.262188 -1.821068 17 16 0 -1.627759 0.000060 0.184497 18 8 0 -1.369848 -0.000902 1.609187 19 8 0 -3.020836 0.000235 -0.196333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422016 0.000000 3 C 2.441292 1.394723 0.000000 4 C 2.794631 2.412958 1.402249 0.000000 5 C 2.412936 2.794660 2.431614 1.397827 0.000000 6 C 1.394708 2.441310 2.823259 2.431603 1.402241 7 C 1.493783 2.411439 3.708072 4.243027 3.805330 8 C 2.411346 1.493780 2.575899 3.805386 4.243016 9 H 3.431846 2.160706 1.088072 2.164415 3.416543 10 H 3.883450 3.398414 2.158617 1.089436 2.158456 11 H 3.398392 3.883479 3.416485 2.158461 1.089435 12 H 2.160692 3.431857 3.911270 3.416539 2.164415 13 H 2.184173 3.363953 4.544415 4.829396 4.109597 14 H 2.175757 2.884547 4.239974 4.903681 4.529940 15 H 3.363853 2.184168 2.767129 4.109722 4.829426 16 H 2.884474 2.175750 3.294968 4.529998 4.903685 17 S 2.563046 2.563224 3.738917 4.596412 4.596304 18 O 3.107245 3.107513 3.892548 4.499647 4.499454 19 O 3.818867 3.819074 5.044506 6.002091 6.001948 6 7 8 9 10 6 C 0.000000 7 C 2.575795 0.000000 8 C 3.707992 2.519966 0.000000 9 H 3.911268 4.557377 2.858630 0.000000 10 H 3.416471 5.323928 4.699485 2.486583 0.000000 11 H 2.158608 4.699401 5.323913 4.312858 2.483907 12 H 1.088074 2.858442 4.557253 4.999231 4.312852 13 H 2.766955 1.097120 3.578083 5.470740 5.891075 14 H 3.294887 1.105811 2.752915 5.002922 5.986807 15 H 4.544346 3.578043 1.097102 2.630351 4.824198 16 H 4.239919 2.752887 1.105799 3.524288 5.438531 17 S 3.738636 1.847410 1.847671 4.270119 5.559366 18 O 3.892081 2.778326 2.778709 4.400829 5.326729 19 O 5.044153 2.729937 2.730304 5.451150 6.962533 11 12 13 14 15 11 H 0.000000 12 H 2.486582 0.000000 13 H 4.824022 2.630029 0.000000 14 H 5.438444 3.524142 1.743715 0.000000 15 H 5.891106 5.470616 4.602792 3.827448 0.000000 16 H 5.986807 5.002827 3.827446 2.522121 1.743724 17 S 5.559206 4.269665 2.530841 2.452980 2.531098 18 O 5.326441 4.400079 3.136672 3.674507 3.137199 19 O 6.962313 5.450552 3.221899 2.888200 3.222363 16 17 18 19 16 H 0.000000 17 S 2.453134 0.000000 18 O 3.674762 1.447846 0.000000 19 O 2.888497 1.444193 2.446561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3224009 0.7401524 0.6793399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8996109345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= -0.000159 -0.000001 0.000661 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) = -0.748323844118E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=6.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.17D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003338679 -0.000375935 0.007923895 2 6 -0.003350678 0.000356005 0.007935112 3 6 -0.000942976 0.000685702 -0.001167854 4 6 0.000500435 -0.000261409 -0.003626105 5 6 0.000505153 0.000267476 -0.003620589 6 6 -0.000929352 -0.000689323 -0.001168726 7 6 -0.005655208 0.000226899 0.012230122 8 6 -0.005686154 -0.000271900 0.012266127 9 1 0.000046900 0.000056183 -0.000273619 10 1 0.000098555 0.000006106 -0.000443456 11 1 0.000099001 -0.000004856 -0.000442312 12 1 0.000048569 -0.000056384 -0.000273725 13 1 -0.000625697 0.000336919 0.002130283 14 1 0.000036442 -0.001392789 0.000903389 15 1 -0.000628516 -0.000341578 0.002133178 16 1 0.000034689 0.001390387 0.000907330 17 16 0.010179450 0.000024483 -0.019298890 18 8 0.005031576 0.000023487 -0.010526081 19 8 0.004576490 0.000020527 -0.005588079 ------------------------------------------------------------------- Cartesian Forces: Max 0.019298890 RMS 0.004637279 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 = 0.000000897 at pt 33 Maximum DWI gradient std dev = 0.002851178 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 4.64220 # 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 0.706920 -0.711076 -0.577099 2 6 0 0.707143 0.711740 -0.576432 3 6 0 1.820443 1.412350 -0.115932 4 6 0 2.910480 0.698112 0.403543 5 6 0 2.910227 -0.699158 0.402912 6 6 0 1.819930 -1.412516 -0.117205 7 6 0 -0.672523 -1.260389 -0.751976 8 6 0 -0.672203 1.261498 -0.750706 9 1 0 1.823338 2.500331 -0.104421 10 1 0 3.753854 1.241078 0.828830 11 1 0 3.753399 -1.242824 0.827705 12 1 0 1.822402 -2.500509 -0.106670 13 1 0 -0.786299 -2.297718 -0.410006 14 1 0 -0.993004 -1.280581 -1.810591 15 1 0 -0.785782 2.298478 -0.407659 16 1 0 -0.992711 1.282807 -1.809283 17 16 0 -1.624044 0.000070 0.176529 18 8 0 -1.365168 -0.000881 1.600269 19 8 0 -3.017198 0.000254 -0.201933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422817 0.000000 3 C 2.441628 1.393683 0.000000 4 C 2.793412 2.411479 1.402916 0.000000 5 C 2.411458 2.793444 2.432138 1.397270 0.000000 6 C 1.393669 2.441649 2.824867 2.432124 1.402908 7 C 1.495054 2.413211 3.709847 4.243685 3.805896 8 C 2.413123 1.495058 2.576621 3.805957 4.243679 9 H 3.432630 2.160496 1.088046 2.165156 3.416936 10 H 3.882184 3.396676 2.158701 1.089477 2.158154 11 H 3.396655 3.882215 3.417121 2.158160 1.089477 12 H 2.160481 3.432642 3.912871 3.416930 2.165157 13 H 2.185190 3.363764 4.543808 4.827322 4.108593 14 H 2.176138 2.895339 4.247261 4.904569 4.524694 15 H 3.363671 2.185187 2.768164 4.108719 4.827352 16 H 2.895270 2.176130 3.286039 4.524751 4.904581 17 S 2.550897 2.551050 3.734242 4.593551 4.593450 18 O 3.088504 3.088743 3.884674 4.494654 4.494470 19 O 3.809959 3.810141 5.040256 5.999248 5.999115 6 7 8 9 10 6 C 0.000000 7 C 2.576509 0.000000 8 C 3.709770 2.521886 0.000000 9 H 3.912870 4.559787 2.860090 0.000000 10 H 3.417105 5.324387 4.699503 2.486679 0.000000 11 H 2.158692 4.699413 5.324374 4.313375 2.483902 12 H 1.088047 2.859890 4.559663 5.000841 4.313368 13 H 2.767986 1.098154 3.577305 5.470363 5.888190 14 H 3.285964 1.106247 2.772802 5.013790 5.988152 15 H 4.543740 3.577277 1.098139 2.634426 4.822374 16 H 4.247216 2.772771 1.106239 3.509851 5.430586 17 S 3.733984 1.832012 1.832203 4.267866 5.557642 18 O 3.884235 2.756660 2.756970 4.396431 5.323718 19 O 5.039931 2.718321 2.718619 5.448916 6.960550 11 12 13 14 15 11 H 0.000000 12 H 2.486680 0.000000 13 H 4.822197 2.634095 0.000000 14 H 5.430504 3.509712 1.743254 0.000000 15 H 5.888217 5.470237 4.596197 3.849782 0.000000 16 H 5.988161 5.013705 3.849772 2.563388 1.743261 17 S 5.557491 4.267445 2.515088 2.446819 2.515281 18 O 5.323439 4.395723 3.106728 3.661981 3.107172 19 O 6.960343 5.448359 3.209498 2.885425 3.209887 16 17 18 19 16 H 0.000000 17 S 2.446926 0.000000 18 O 3.662189 1.447084 0.000000 19 O 2.885665 1.443645 2.444818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3366993 0.7427286 0.6799216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2075051373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= -0.000081 -0.000001 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769203395081E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=4.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002987168 -0.000309832 0.007171562 2 6 -0.002997817 0.000290541 0.007181700 3 6 -0.000794968 0.000568617 -0.000723416 4 6 0.000596542 -0.000162282 -0.003636427 5 6 0.000601518 0.000168888 -0.003631427 6 6 -0.000781180 -0.000572611 -0.000725078 7 6 -0.003546622 -0.001695231 0.009809030 8 6 -0.003568515 0.001661310 0.009838830 9 1 0.000041574 0.000045026 -0.000244171 10 1 0.000140901 -0.000004274 -0.000494928 11 1 0.000141412 0.000005634 -0.000493828 12 1 0.000043379 -0.000045234 -0.000244382 13 1 -0.000359217 0.000193805 0.001846561 14 1 0.000073860 -0.001348450 0.000803843 15 1 -0.000361155 -0.000197621 0.001849134 16 1 0.000072438 0.001346716 0.000807367 17 16 0.005722266 0.000014825 -0.014585970 18 8 0.004791349 0.000020677 -0.008359076 19 8 0.003171401 0.000019495 -0.006169323 ------------------------------------------------------------------- Cartesian Forces: Max 0.014585970 RMS 0.003685909 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 = 0.000000436 at pt 33 Maximum DWI gradient std dev = 0.003459570 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24388 NET REACTION COORDINATE UP TO THIS POINT = 4.88608 # 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 0.702731 -0.711467 -0.566890 2 6 0 0.702939 0.712103 -0.566209 3 6 0 1.819380 1.413123 -0.116721 4 6 0 2.911530 0.697902 0.398074 5 6 0 2.911284 -0.698937 0.397450 6 6 0 1.818888 -1.413295 -0.117997 7 6 0 -0.676667 -1.263763 -0.738571 8 6 0 -0.676374 1.264828 -0.737261 9 1 0 1.824046 2.501099 -0.108395 10 1 0 3.756791 1.240956 0.819577 11 1 0 3.756345 -1.242676 0.818471 12 1 0 1.823143 -2.501281 -0.110649 13 1 0 -0.790867 -2.296080 -0.378994 14 1 0 -0.991652 -1.304066 -1.798389 15 1 0 -0.790377 2.296778 -0.376602 16 1 0 -0.991382 1.306268 -1.797024 17 16 0 -1.621806 0.000076 0.169373 18 8 0 -1.360047 -0.000860 1.591910 19 8 0 -3.014313 0.000275 -0.209143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423570 0.000000 3 C 2.442016 1.392806 0.000000 4 C 2.792180 2.409962 1.403334 0.000000 5 C 2.409941 2.792214 2.432576 1.396839 0.000000 6 C 1.392794 2.442038 2.826418 2.432559 1.403325 7 C 1.495742 2.416003 3.712502 4.244437 3.805649 8 C 2.415926 1.495750 2.576015 3.805712 4.244436 9 H 3.433387 2.160319 1.088018 2.165792 3.417338 10 H 3.880919 3.395011 2.158670 1.089513 2.157837 11 H 3.394992 3.880952 3.417556 2.157844 1.089513 12 H 2.160304 3.433399 3.914410 3.417331 2.165793 13 H 2.185667 3.363878 4.543167 4.824470 4.106051 14 H 2.176855 2.907721 4.255940 4.905828 4.518938 15 H 3.363795 2.185667 2.767530 4.106172 4.824496 16 H 2.907663 2.176847 3.276465 4.518992 4.905851 17 S 2.540049 2.540179 3.730994 4.592429 4.592336 18 O 3.069273 3.069480 3.876535 4.489976 4.489802 19 O 3.801444 3.801600 5.036792 5.997584 5.997463 6 7 8 9 10 6 C 0.000000 7 C 2.575901 0.000000 8 C 3.712433 2.528592 0.000000 9 H 3.914409 4.563428 2.859360 0.000000 10 H 3.417537 5.325129 4.698645 2.486885 0.000000 11 H 2.158662 4.698555 5.325118 4.313782 2.483633 12 H 1.088019 2.859158 4.563311 5.002381 4.313775 13 H 2.767355 1.099098 3.580717 5.470276 5.884590 14 H 3.276398 1.106369 2.797250 5.026282 5.989874 15 H 4.543102 3.580699 1.099087 2.636075 4.818957 16 H 4.255910 2.797218 1.106366 3.493669 5.421809 17 S 3.730761 1.820698 1.820831 4.266869 5.558045 18 O 3.876130 2.737349 2.737592 4.391957 5.321714 19 O 5.036499 2.709737 2.709975 5.447384 6.960273 11 12 13 14 15 11 H 0.000000 12 H 2.486889 0.000000 13 H 4.818789 2.635748 0.000000 14 H 5.421734 3.493546 1.743298 0.000000 15 H 5.884609 5.470154 4.592858 3.876604 0.000000 16 H 5.989895 5.026216 3.876587 2.610335 1.743304 17 S 5.557902 4.266482 2.502698 2.443351 2.502839 18 O 5.321446 4.391300 3.078387 3.650779 3.078750 19 O 6.960081 5.446877 3.200907 2.884123 3.201227 16 17 18 19 16 H 0.000000 17 S 2.443418 0.000000 18 O 3.650941 1.446420 0.000000 19 O 2.884308 1.443035 2.445483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3487989 0.7450424 0.6801486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4576741811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000017 -0.000001 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786597861350E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002528550 -0.000243250 0.006326426 2 6 -0.002537288 0.000225349 0.006334704 3 6 -0.000614922 0.000434650 -0.000344609 4 6 0.000781713 -0.000099164 -0.003579470 5 6 0.000786630 0.000106075 -0.003575379 6 6 -0.000601804 -0.000438654 -0.000346985 7 6 -0.002075501 -0.002702485 0.007897282 8 6 -0.002089379 0.002678081 0.007920194 9 1 0.000034305 0.000032621 -0.000195989 10 1 0.000177449 -0.000010159 -0.000528059 11 1 0.000177997 0.000011552 -0.000527101 12 1 0.000036142 -0.000032825 -0.000196312 13 1 -0.000164241 0.000109539 0.001565829 14 1 0.000113009 -0.001249740 0.000709374 15 1 -0.000165401 -0.000112638 0.001568027 16 1 0.000112034 0.001248670 0.000712378 17 16 0.002394162 0.000006982 -0.010858111 18 8 0.004174509 0.000017543 -0.006428802 19 8 0.001989135 0.000017853 -0.006453397 ------------------------------------------------------------------- Cartesian Forces: Max 0.010858111 RMS 0.002983537 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 = 0.000000106 at pt 32 Maximum DWI gradient std dev = 0.004208163 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24394 NET REACTION COORDINATE UP TO THIS POINT = 5.13002 # 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 0.698638 -0.711813 -0.556345 2 6 0 0.698833 0.712419 -0.555651 3 6 0 1.818470 1.413801 -0.117053 4 6 0 2.913159 0.697740 0.391751 5 6 0 2.912922 -0.698763 0.391133 6 6 0 1.817999 -1.413980 -0.118334 7 6 0 -0.679458 -1.268805 -0.725684 8 6 0 -0.679184 1.269833 -0.724338 9 1 0 1.824725 2.501762 -0.111928 10 1 0 3.760998 1.240754 0.808174 11 1 0 3.760564 -1.242445 0.807085 12 1 0 1.823860 -2.501948 -0.114189 13 1 0 -0.793016 -2.295583 -0.347944 14 1 0 -0.989398 -1.329227 -1.785912 15 1 0 -0.792543 2.296222 -0.345508 16 1 0 -0.989145 1.331414 -1.784493 17 16 0 -1.621008 0.000079 0.163080 18 8 0 -1.355053 -0.000838 1.584374 19 8 0 -3.012279 0.000298 -0.217849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424233 0.000000 3 C 2.442383 1.392082 0.000000 4 C 2.791027 2.408532 1.403557 0.000000 5 C 2.408514 2.791062 2.432901 1.396503 0.000000 6 C 1.392071 2.442407 2.827781 2.432883 1.403548 7 C 1.496016 2.419472 3.715703 4.245334 3.804921 8 C 2.419408 1.496027 2.574451 3.804981 4.245336 9 H 3.434042 2.160155 1.087991 2.166305 3.417690 10 H 3.879753 3.393525 2.158566 1.089543 2.157518 11 H 3.393508 3.879786 3.417807 2.157525 1.089542 12 H 2.160141 3.434055 3.915754 3.417682 2.166306 13 H 2.185586 3.364050 4.542323 4.821085 4.102443 14 H 2.177728 2.920956 4.265374 4.907216 4.512772 15 H 3.363978 2.185588 2.765546 4.102551 4.821105 16 H 2.920913 2.177722 3.266472 4.512821 4.907249 17 S 2.530834 2.530942 3.729222 4.593223 4.593138 18 O 3.050542 3.050720 3.868760 4.486424 4.486261 19 O 3.793756 3.793886 5.034310 5.997404 5.997295 6 7 8 9 10 6 C 0.000000 7 C 2.574344 0.000000 8 C 3.715645 2.538638 0.000000 9 H 3.915753 4.567801 2.856967 0.000000 10 H 3.417788 5.326186 4.697303 2.487143 0.000000 11 H 2.158560 4.697219 5.326177 4.314064 2.483200 12 H 1.087992 2.856777 4.567696 5.003711 4.314056 13 H 2.765383 1.099934 3.587035 5.470173 5.880589 14 H 3.266417 1.106254 2.824585 5.039642 5.991690 15 H 4.542261 3.587024 1.099926 2.635697 4.814533 16 H 4.265364 2.824557 1.106253 3.476356 5.412393 17 S 3.729012 1.812866 1.812959 4.266981 5.560703 18 O 3.868391 2.720393 2.720580 4.387646 5.321468 19 O 5.034051 2.703806 2.703993 5.446572 6.961949 11 12 13 14 15 11 H 0.000000 12 H 2.487150 0.000000 13 H 4.814382 2.635388 0.000000 14 H 5.412329 3.476256 1.743606 0.000000 15 H 5.880597 5.470056 4.591805 3.906071 0.000000 16 H 5.991724 5.039601 3.906052 2.660641 1.743612 17 S 5.560569 4.266631 2.493347 2.442244 2.493449 18 O 5.321212 4.387045 3.052146 3.641037 3.052433 19 O 6.961774 5.446120 3.195797 2.884181 3.196058 16 17 18 19 16 H 0.000000 17 S 2.442283 0.000000 18 O 3.641160 1.445963 0.000000 19 O 2.884322 1.442477 2.448348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3589831 0.7469616 0.6799934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6483380686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000115 -0.000001 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) = -0.801300922567E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=7.36D-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=7.46D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.75D-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 -0.002032918 -0.000183896 0.005474987 2 6 -0.002039577 0.000167908 0.005481092 3 6 -0.000410225 0.000303620 -0.000051263 4 6 0.001019352 -0.000060892 -0.003476395 5 6 0.001023922 0.000067829 -0.003473515 6 6 -0.000398482 -0.000307311 -0.000054128 7 6 -0.001168192 -0.002936588 0.006477178 8 6 -0.001176102 0.002919095 0.006493842 9 1 0.000026974 0.000021442 -0.000136716 10 1 0.000204744 -0.000012281 -0.000541132 11 1 0.000205299 0.000013630 -0.000540395 12 1 0.000028724 -0.000021632 -0.000137130 13 1 -0.000047379 0.000073501 0.001308918 14 1 0.000137475 -0.001104821 0.000626614 15 1 -0.000047961 -0.000076048 0.001310703 16 1 0.000136915 0.001104234 0.000629094 17 16 0.000186410 0.000002063 -0.008088990 18 8 0.003232528 0.000014371 -0.004854536 19 8 0.001118492 0.000015774 -0.006448229 ------------------------------------------------------------------- Cartesian Forces: Max 0.008088990 RMS 0.002474041 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 = 0.000000054 at pt 73 Maximum DWI gradient std dev = 0.005028792 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24408 NET REACTION COORDINATE UP TO THIS POINT = 5.37410 # 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 0.694865 -0.712107 -0.545706 2 6 0 0.695048 0.712682 -0.545002 3 6 0 1.817839 1.414343 -0.116925 4 6 0 2.915583 0.697611 0.384581 5 6 0 2.915355 -0.698620 0.383968 6 6 0 1.817392 -1.414528 -0.118212 7 6 0 -0.681267 -1.274640 -0.713150 8 6 0 -0.681005 1.275636 -0.711775 9 1 0 1.825357 2.502283 -0.114562 10 1 0 3.766561 1.240532 0.794735 11 1 0 3.766139 -1.242190 0.793661 12 1 0 1.824534 -2.502474 -0.116835 13 1 0 -0.793457 -2.295587 -0.317474 14 1 0 -0.986377 -1.354777 -1.773211 15 1 0 -0.792994 2.296170 -0.314995 16 1 0 -0.986135 1.356956 -1.771740 17 16 0 -1.621444 0.000079 0.157572 18 8 0 -1.350874 -0.000818 1.577741 19 8 0 -3.011018 0.000321 -0.227861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424789 0.000000 3 C 2.442686 1.391488 0.000000 4 C 2.790041 2.407308 1.403658 0.000000 5 C 2.407292 2.790076 2.433114 1.396231 0.000000 6 C 1.391479 2.442709 2.828871 2.433096 1.403650 7 C 1.496068 2.423214 3.719092 4.246425 3.804098 8 C 2.423163 1.496079 2.572413 3.804150 4.246428 9 H 3.434560 2.159988 1.087969 2.166697 3.417953 10 H 3.878775 3.392301 2.158436 1.089565 2.157218 11 H 3.392288 3.878807 3.417924 2.157225 1.089564 12 H 2.159976 3.434573 3.916822 3.417945 2.166699 13 H 2.185086 3.364089 4.541218 4.817581 4.098489 14 H 2.178616 2.934292 4.274919 4.908529 4.506382 15 H 3.364028 2.185087 2.762843 4.098578 4.817589 16 H 2.934270 2.178612 3.256375 4.506424 4.908573 17 S 2.523311 2.523400 3.728829 4.595944 4.595866 18 O 3.033152 3.033301 3.862035 4.484873 4.484722 19 O 3.787103 3.787211 5.032855 5.998825 5.998730 6 7 8 9 10 6 C 0.000000 7 C 2.572318 0.000000 8 C 3.719044 2.550277 0.000000 9 H 3.916821 4.572376 2.853625 0.000000 10 H 3.417905 5.327568 4.695918 2.487389 0.000000 11 H 2.158432 4.695844 5.327558 4.314230 2.482722 12 H 1.087970 2.853455 4.572286 5.004757 4.314223 13 H 2.762698 1.100671 3.594684 5.469818 5.876640 14 H 3.256334 1.106003 2.852888 5.053105 5.993362 15 H 4.541158 3.594676 1.100665 2.634088 4.809928 16 H 4.274932 2.852868 1.106003 3.458685 5.402634 17 S 3.728642 1.807485 1.807549 4.267965 5.565545 18 O 3.861702 2.705398 2.705539 4.383816 5.323738 19 O 5.032630 2.699773 2.699919 5.446391 6.965587 11 12 13 14 15 11 H 0.000000 12 H 2.487397 0.000000 13 H 4.809800 2.633806 0.000000 14 H 5.402584 3.458614 1.743993 0.000000 15 H 5.876632 5.469708 4.591757 3.936140 0.000000 16 H 5.993409 5.053095 3.936125 2.711733 1.743998 17 S 5.565420 4.267650 2.486225 2.442717 2.486299 18 O 5.323496 4.383274 3.027956 3.632484 3.028174 19 O 6.965429 5.445996 3.193243 2.885059 3.193454 16 17 18 19 16 H 0.000000 17 S 2.442739 0.000000 18 O 3.632576 1.445714 0.000000 19 O 2.885164 1.442038 2.452811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3679068 0.7484028 0.6794600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7867453045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000195 0.000000 0.000596 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) = -0.813841911893E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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=7.43D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001556139 -0.000136947 0.004687869 2 6 -0.001560913 0.000123104 0.004691988 3 6 -0.000196909 0.000189391 0.000154199 4 6 0.001262876 -0.000038129 -0.003349545 5 6 0.001266927 0.000044823 -0.003347960 6 6 -0.000186931 -0.000192570 0.000151116 7 6 -0.000648887 -0.002693628 0.005419905 8 6 -0.000652933 0.002680642 0.005431541 9 1 0.000021804 0.000012718 -0.000077128 10 1 0.000221922 -0.000012086 -0.000537597 11 1 0.000222457 0.000013331 -0.000537123 12 1 0.000023370 -0.000012890 -0.000077595 13 1 0.000009001 0.000065810 0.001083952 14 1 0.000144969 -0.000935412 0.000554210 15 1 0.000008786 -0.000067926 0.001085309 16 1 0.000144714 0.000935075 0.000556207 17 16 -0.001144583 -0.000000188 -0.006059493 18 8 0.002073526 0.000011377 -0.003609980 19 8 0.000546943 0.000013504 -0.006219874 ------------------------------------------------------------------- Cartesian Forces: Max 0.006219874 RMS 0.002088727 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 = 0.005779711 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 5.61826 # 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 0.691570 -0.712351 -0.535097 2 6 0 0.691743 0.712895 -0.534384 3 6 0 1.817613 1.414730 -0.116378 4 6 0 2.918975 0.697501 0.376540 5 6 0 2.918756 -0.698495 0.375929 6 6 0 1.817188 -1.414923 -0.117673 7 6 0 -0.682408 -1.280556 -0.700813 8 6 0 -0.682153 1.281523 -0.699414 9 1 0 1.825988 2.502652 -0.116016 10 1 0 3.773513 1.240335 0.779382 11 1 0 3.773106 -1.241959 0.778317 12 1 0 1.825207 -2.502848 -0.118303 13 1 0 -0.792917 -2.295579 -0.287984 14 1 0 -0.982795 -1.379609 -1.760311 15 1 0 -0.792457 2.296109 -0.285469 16 1 0 -0.982559 1.381782 -1.758793 17 16 0 -1.622879 0.000079 0.152759 18 8 0 -1.348236 -0.000799 1.572048 19 8 0 -3.010371 0.000343 -0.238980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425246 0.000000 3 C 2.442903 1.391002 0.000000 4 C 2.789283 2.406363 1.403703 0.000000 5 C 2.406350 2.789315 2.433228 1.395996 0.000000 6 C 1.390995 2.442925 2.829653 2.433211 1.403696 7 C 1.496039 2.426898 3.722396 4.247747 3.803492 8 C 2.426860 1.496049 2.570312 3.803535 4.247750 9 H 3.434935 2.159809 1.087954 2.166980 3.418113 10 H 3.878042 3.391383 2.158319 1.089580 2.156953 11 H 3.391372 3.878071 3.417957 2.156959 1.089580 12 H 2.159799 3.434948 3.917586 3.418104 2.166981 13 H 2.184348 3.363903 4.539902 4.814381 4.094872 14 H 2.179422 2.947125 4.284056 4.909616 4.499949 15 H 3.363850 2.184348 2.760052 4.094940 4.814375 16 H 2.947123 2.179421 3.246472 4.499984 4.909669 17 S 2.517414 2.517488 3.729700 4.600534 4.600463 18 O 3.017809 3.017935 3.857085 4.486196 4.486056 19 O 3.781532 3.781619 5.032390 6.001836 6.001752 6 7 8 9 10 6 C 0.000000 7 C 2.570231 0.000000 8 C 3.722358 2.562079 0.000000 9 H 3.917585 4.576756 2.849961 0.000000 10 H 3.417939 5.329268 4.694836 2.487576 0.000000 11 H 2.158316 4.694776 5.329257 4.314304 2.482295 12 H 1.087955 2.849816 4.576681 5.005501 4.314297 13 H 2.759930 1.101323 3.602389 5.469119 5.873180 14 H 3.246446 1.105703 2.880540 5.066055 5.994715 15 H 4.539842 3.602382 1.101319 2.632039 4.805897 16 H 4.284089 2.880531 1.105703 3.441366 5.392825 17 S 3.729534 1.803634 1.803681 4.269636 5.572426 18 O 3.856788 2.692025 2.692129 4.380927 5.329263 19 O 5.032198 2.696925 2.697039 5.446745 6.971063 11 12 13 14 15 11 H 0.000000 12 H 2.487585 0.000000 13 H 4.805796 2.631792 0.000000 14 H 5.392789 3.441328 1.744363 0.000000 15 H 5.873154 5.469013 4.591689 3.965135 0.000000 16 H 5.994773 5.066075 3.965127 2.761392 1.744368 17 S 5.572310 4.269358 2.480552 2.443989 2.480605 18 O 5.329036 4.380442 3.005680 3.624814 3.005836 19 O 6.970923 5.446407 3.192297 2.886135 3.192467 16 17 18 19 16 H 0.000000 17 S 2.444003 0.000000 18 O 3.624880 1.445617 0.000000 19 O 2.886213 1.441733 2.458153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761711 0.7493120 0.6785601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8808450580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000258 0.000000 0.000565 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824590900924E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.50D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001131479 -0.000102523 0.004005336 2 6 -0.001134743 0.000090837 0.004007918 3 6 0.000008486 0.000098715 0.000280096 4 6 0.001472940 -0.000024306 -0.003214098 5 6 0.001476431 0.000030536 -0.003213696 6 6 0.000016623 -0.000101329 0.000277023 7 6 -0.000350355 -0.002245432 0.004597322 8 6 -0.000352163 0.002235326 0.004605133 9 1 0.000020315 0.000006424 -0.000026641 10 1 0.000229927 -0.000010989 -0.000523202 11 1 0.000230424 0.000012101 -0.000522985 12 1 0.000021645 -0.000006582 -0.000027116 13 1 0.000029691 0.000068547 0.000890815 14 1 0.000141122 -0.000764174 0.000488081 15 1 0.000029668 -0.000070291 0.000891756 16 1 0.000141053 0.000763901 0.000489638 17 16 -0.001880798 -0.000000732 -0.004540021 18 8 0.000822249 0.000008702 -0.002611578 19 8 0.000208964 0.000011270 -0.005853782 ------------------------------------------------------------------- Cartesian Forces: Max 0.005853782 RMS 0.001788870 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 = 0.006350348 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 5.86240 # 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 0.688861 -0.712552 -0.524584 2 6 0 0.689026 0.713065 -0.523866 3 6 0 1.817897 1.414967 -0.115494 4 6 0 2.923419 0.697404 0.367622 5 6 0 2.923209 -0.698381 0.367011 6 6 0 1.817492 -1.415166 -0.116797 7 6 0 -0.683062 -1.286073 -0.688645 8 6 0 -0.682810 1.287014 -0.687228 9 1 0 1.826721 2.502880 -0.116241 10 1 0 3.781816 1.240191 0.762265 11 1 0 3.781424 -1.241780 0.761204 12 1 0 1.825981 -2.503082 -0.118543 13 1 0 -0.791908 -2.295281 -0.259893 14 1 0 -0.978819 -1.402825 -1.747338 15 1 0 -0.791447 2.295762 -0.257349 16 1 0 -0.978585 1.404992 -1.745780 17 16 0 -1.625102 0.000078 0.148608 18 8 0 -1.347837 -0.000783 1.567379 19 8 0 -3.010158 0.000365 -0.250995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425617 0.000000 3 C 2.443033 1.390605 0.000000 4 C 2.788774 2.405724 1.403737 0.000000 5 C 2.405714 2.788802 2.433262 1.395785 0.000000 6 C 1.390600 2.443053 2.830133 2.433246 1.403731 7 C 1.495999 2.430294 3.725441 4.249304 3.803286 8 C 2.430266 1.496008 2.568421 3.803319 4.249304 9 H 3.435182 2.159617 1.087950 2.167168 3.418170 10 H 3.877571 3.390773 2.158237 1.089590 2.156731 11 H 3.390765 3.877596 3.417944 2.156737 1.089589 12 H 2.159609 3.435193 3.918058 3.418163 2.167169 13 H 2.183522 3.363479 4.538488 4.811818 4.092090 14 H 2.180082 2.958983 4.292375 4.910344 4.493611 15 H 3.363432 2.183521 2.757643 4.092135 4.811796 16 H 2.959000 2.180083 3.237011 4.493638 4.910403 17 S 2.513056 2.513118 3.731742 4.606873 4.606808 18 O 3.005172 3.005278 3.854643 4.491159 4.491031 19 O 3.777015 3.777084 5.032849 6.006321 6.006249 6 7 8 9 10 6 C 0.000000 7 C 2.568355 0.000000 8 C 3.725410 2.573087 0.000000 9 H 3.918057 4.580701 2.846419 0.000000 10 H 3.417929 5.331255 4.694263 2.487680 0.000000 11 H 2.158235 4.694216 5.331242 4.314308 2.481971 12 H 1.087950 2.846300 4.580640 5.005963 4.314302 13 H 2.757544 1.101897 3.609343 5.468108 5.870547 14 H 3.237001 1.105411 2.906318 5.077998 5.995605 15 H 4.538425 3.609336 1.101894 2.630135 4.802975 16 H 4.292426 2.906320 1.105411 3.424981 5.383202 17 S 3.731596 1.800726 1.800761 4.271913 5.581148 18 O 3.854379 2.680212 2.680286 4.379580 5.338685 19 O 5.032688 2.694779 2.694868 5.447581 6.978164 11 12 13 14 15 11 H 0.000000 12 H 2.487688 0.000000 13 H 4.802902 2.629925 0.000000 14 H 5.383181 3.424974 1.744679 0.000000 15 H 5.870503 5.468007 4.591044 3.991832 0.000000 16 H 5.995670 5.078044 3.991833 2.807817 1.744683 17 S 5.581040 4.271669 2.475835 2.445491 2.475873 18 O 5.338475 4.379150 2.985414 3.617905 2.985518 19 O 6.978042 5.447296 3.192289 2.886923 3.192423 16 17 18 19 16 H 0.000000 17 S 2.445501 0.000000 18 O 3.617951 1.445609 0.000000 19 O 2.886979 1.441549 2.463696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3841047 0.7496518 0.6773086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9353307494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000307 0.000000 0.000526 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) = -0.833875872416E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=7.45D-06 Max=8.79D-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=6.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000774209 -0.000077568 0.003441702 2 6 -0.000776382 0.000067897 0.003443253 3 6 0.000193287 0.000033119 0.000338961 4 6 0.001625859 -0.000015156 -0.003077799 5 6 0.001628818 0.000020775 -0.003078316 6 6 0.000199738 -0.000035208 0.000336038 7 6 -0.000162405 -0.001766656 0.003932593 8 6 -0.000163044 0.001758493 0.003937557 9 1 0.000022728 0.000002010 0.000009396 10 1 0.000230444 -0.000009899 -0.000503124 11 1 0.000230889 0.000010872 -0.000503118 12 1 0.000023813 -0.000002154 0.000008944 13 1 0.000033878 0.000070554 0.000728138 14 1 0.000132145 -0.000607698 0.000425693 15 1 0.000033932 -0.000071957 0.000728709 16 1 0.000132177 0.000607393 0.000426851 17 16 -0.002243642 -0.000000496 -0.003371090 18 8 -0.000402185 0.000006439 -0.001794896 19 8 0.000034159 0.000009242 -0.005429493 ------------------------------------------------------------------- Cartesian Forces: Max 0.005429493 RMS 0.001560421 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 = 0.006614237 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24409 NET REACTION COORDINATE UP TO THIS POINT = 6.10649 # 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 0.686804 -0.712711 -0.514241 2 6 0 0.686965 0.713197 -0.513519 3 6 0 1.818758 1.415073 -0.114393 4 6 0 2.928874 0.697315 0.357904 5 6 0 2.928673 -0.698274 0.357291 6 6 0 1.818372 -1.415278 -0.115705 7 6 0 -0.683306 -1.290915 -0.676741 8 6 0 -0.683055 1.291831 -0.675311 9 1 0 1.827692 2.502990 -0.115421 10 1 0 3.791308 1.240105 0.743651 11 1 0 3.790933 -1.241661 0.742587 12 1 0 1.826990 -2.503197 -0.117740 13 1 0 -0.790709 -2.294622 -0.233677 14 1 0 -0.974561 -1.423735 -1.734528 15 1 0 -0.790245 2.295058 -0.231113 16 1 0 -0.974326 1.425892 -1.732937 17 16 0 -1.627919 0.000078 0.145130 18 8 0 -1.350207 -0.000770 1.563850 19 8 0 -3.010207 0.000385 -0.263650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425908 0.000000 3 C 2.443085 1.390283 0.000000 4 C 2.788492 2.405367 1.403780 0.000000 5 C 2.405358 2.788515 2.433235 1.395589 0.000000 6 C 1.390279 2.443101 2.830352 2.433222 1.403776 7 C 1.495970 2.433258 3.728126 4.251046 3.803529 8 C 2.433239 1.495977 2.566882 3.803553 4.251043 9 H 3.435319 2.159421 1.087954 2.167280 3.418144 10 H 3.877335 3.390436 2.158195 1.089594 2.156555 11 H 3.390430 3.877356 3.417912 2.156560 1.089594 12 H 2.159415 3.435329 3.918280 3.418137 2.167281 13 H 2.182706 3.362857 4.537112 4.810089 4.090400 14 H 2.180548 2.969513 4.299569 4.910593 4.487452 15 H 3.362814 2.182702 2.755884 4.090425 4.810053 16 H 2.969545 2.180551 3.228176 4.487473 4.910655 17 S 2.510136 2.510188 3.734856 4.614735 4.614676 18 O 2.995787 2.995877 3.855315 4.500241 4.500124 19 O 3.773486 3.773541 5.034136 6.012049 6.011987 6 7 8 9 10 6 C 0.000000 7 C 2.566831 0.000000 8 C 3.728101 2.582746 0.000000 9 H 3.918279 4.584092 2.843278 0.000000 10 H 3.417899 5.333455 4.694258 2.487704 0.000000 11 H 2.158194 4.694223 5.333440 4.314267 2.481766 12 H 1.087955 2.843184 4.584043 5.006188 4.314262 13 H 2.755806 1.102393 3.615146 5.466909 5.868931 14 H 3.228178 1.105162 2.929371 5.088545 5.995909 15 H 4.537048 3.615138 1.102391 2.628729 4.801429 16 H 4.299634 2.929383 1.105162 3.409956 5.373944 17 S 3.734728 1.798451 1.798477 4.274775 5.591415 18 O 3.855079 2.670108 2.670160 4.380389 5.352353 19 O 5.034002 2.693060 2.693127 5.448878 6.986571 11 12 13 14 15 11 H 0.000000 12 H 2.487711 0.000000 13 H 4.801381 2.628553 0.000000 14 H 5.373935 3.409975 1.744935 0.000000 15 H 5.868872 5.466811 4.589681 4.015427 0.000000 16 H 5.995977 5.088612 4.015436 2.849628 1.744939 17 S 5.591317 4.274562 2.471854 2.446882 2.471881 18 O 5.352159 4.380008 2.967474 3.611819 2.967537 19 O 6.986465 5.448641 3.192825 2.887119 3.192932 16 17 18 19 16 H 0.000000 17 S 2.446890 0.000000 18 O 3.611850 1.445645 0.000000 19 O 2.887159 1.441465 2.468878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3917691 0.7494143 0.6757365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9526791743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000347 0.000000 0.000474 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) = -0.842023169486E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.13D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.02D-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 -0.000487778 -0.000058804 0.002993330 2 6 -0.000489231 0.000050908 0.002994245 3 6 0.000349423 -0.000009598 0.000345320 4 6 0.001715197 -0.000008357 -0.002944143 5 6 0.001717680 0.000013306 -0.002945269 6 6 0.000354458 0.000007951 0.000342596 7 6 -0.000029693 -0.001343006 0.003394348 8 6 -0.000029792 0.001336260 0.003397226 9 1 0.000028053 -0.000001032 0.000030249 10 1 0.000225441 -0.000009163 -0.000480700 11 1 0.000225827 0.000010007 -0.000480843 12 1 0.000028912 0.000000902 0.000029832 13 1 0.000032325 0.000067728 0.000595501 14 1 0.000121878 -0.000475386 0.000367538 15 1 0.000032392 -0.000068822 0.000595777 16 1 0.000121953 0.000475021 0.000368347 17 16 -0.002383573 -0.000000077 -0.002461163 18 8 -0.001499760 0.000004641 -0.001132137 19 8 -0.000033711 0.000007520 -0.005010054 ------------------------------------------------------------------- Cartesian Forces: Max 0.005010054 RMS 0.001396705 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 = 0.006459697 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.35054 # 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 0.685412 -0.712833 -0.504154 2 6 0 0.685568 0.713292 -0.503430 3 6 0 1.820206 1.415081 -0.113221 4 6 0 2.935163 0.697234 0.347566 5 6 0 2.934970 -0.698177 0.346947 6 6 0 1.819837 -1.415292 -0.114543 7 6 0 -0.683173 -1.294968 -0.665241 8 6 0 -0.682922 1.295862 -0.663804 9 1 0 1.829016 2.503010 -0.113909 10 1 0 3.801692 1.240071 0.723959 11 1 0 3.801332 -1.241594 0.722886 12 1 0 1.828346 -2.503223 -0.116245 13 1 0 -0.789445 -2.293662 -0.209710 14 1 0 -0.970114 -1.441946 -1.722139 15 1 0 -0.788978 2.294058 -0.207135 16 1 0 -0.969877 1.444089 -1.720523 17 16 0 -1.631143 0.000078 0.142339 18 8 0 -1.355545 -0.000760 1.561519 19 8 0 -3.010360 0.000404 -0.276662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426125 0.000000 3 C 2.443073 1.390027 0.000000 4 C 2.788386 2.405230 1.403837 0.000000 5 C 2.405224 2.788404 2.433169 1.395411 0.000000 6 C 1.390023 2.443086 2.830373 2.433159 1.403834 7 C 1.495946 2.435722 3.730415 4.252881 3.804161 8 C 2.435709 1.495952 2.565737 3.804177 4.252876 9 H 3.435370 2.159233 1.087965 2.167337 3.418059 10 H 3.877279 3.390310 2.158190 1.089594 2.156420 11 H 3.390306 3.877295 3.417873 2.156424 1.089594 12 H 2.159229 3.435378 3.918313 3.418053 2.167338 13 H 2.181953 3.362098 4.535897 4.809232 4.089829 14 H 2.180793 2.978521 4.305474 4.910291 4.481517 15 H 3.362059 2.181948 2.754862 4.089837 4.809186 16 H 2.978564 2.180797 3.220066 4.481531 4.910353 17 S 2.508509 2.508554 3.738898 4.623775 4.623723 18 O 2.989909 2.989987 3.859372 4.513430 4.513324 19 O 3.770833 3.770877 5.036109 6.018677 6.018625 6 7 8 9 10 6 C 0.000000 7 C 2.565697 0.000000 8 C 3.730394 2.590830 0.000000 9 H 3.918313 4.586905 2.840673 0.000000 10 H 3.417863 5.335757 4.694758 2.487668 0.000000 11 H 2.158189 4.694734 5.335740 4.314200 2.481665 12 H 1.087966 2.840599 4.586865 5.006234 4.314195 13 H 2.754803 1.102811 3.619700 5.465672 5.868350 14 H 3.220078 1.104976 2.949261 5.097471 5.995560 15 H 4.535831 3.619691 1.102810 2.627973 4.801257 16 H 4.305547 2.949280 1.104975 3.396516 5.365163 17 S 3.738786 1.796656 1.796676 4.278204 5.602817 18 O 3.859162 2.661864 2.661900 4.383760 5.370126 19 O 5.035998 2.691613 2.691664 5.450604 6.995860 11 12 13 14 15 11 H 0.000000 12 H 2.487674 0.000000 13 H 4.801230 2.627828 0.000000 14 H 5.365164 3.396555 1.745137 0.000000 15 H 5.868281 5.465579 4.587720 4.035563 0.000000 16 H 5.995629 5.097552 4.035579 2.886035 1.745140 17 S 5.602728 4.278019 2.468529 2.447992 2.468546 18 O 5.369949 4.383421 2.952139 3.606658 2.952173 19 O 6.995770 5.450409 3.193694 2.886586 3.193778 16 17 18 19 16 H 0.000000 17 S 2.447998 0.000000 18 O 3.606678 1.445693 0.000000 19 O 2.886613 1.441458 2.473322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3990769 0.7486401 0.6739001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9359182388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000379 0.000000 0.000409 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) = -0.849340905820E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268123 -0.000044099 0.002645218 2 6 -0.000269117 0.000037685 0.002645768 3 6 0.000473110 -0.000034212 0.000315168 4 6 0.001748257 -0.000003008 -0.002815243 5 6 0.001750330 0.000007312 -0.002816698 6 6 0.000477031 0.000032924 0.000312647 7 6 0.000069402 -0.001003633 0.002970956 8 6 0.000069510 0.000997960 0.002972360 9 1 0.000034692 -0.000003000 0.000038619 10 1 0.000217017 -0.000008690 -0.000457662 11 1 0.000217340 0.000009422 -0.000457891 12 1 0.000035364 0.000002886 0.000038236 13 1 0.000029741 0.000060950 0.000491959 14 1 0.000112026 -0.000370503 0.000316237 15 1 0.000029792 -0.000061786 0.000492021 16 1 0.000112113 0.000370092 0.000316765 17 16 -0.002398197 0.000000255 -0.001757930 18 8 -0.002404567 0.000003309 -0.000613987 19 8 -0.000035721 0.000006136 -0.004636542 ------------------------------------------------------------------- Cartesian Forces: Max 0.004636542 RMS 0.001287328 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 = 0.005917965 at pt 47 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24408 NET REACTION COORDINATE UP TO THIS POINT = 6.59462 # 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 0.684630 -0.712918 -0.494403 2 6 0 0.684783 0.713355 -0.493677 3 6 0 1.822187 1.415025 -0.112117 4 6 0 2.942031 0.697163 0.336840 5 6 0 2.941845 -0.698091 0.336216 6 6 0 1.821831 -1.415240 -0.113448 7 6 0 -0.682703 -1.298250 -0.654232 8 6 0 -0.682452 1.299123 -0.652791 9 1 0 1.830747 2.502971 -0.112099 10 1 0 3.812599 1.240073 0.703676 11 1 0 3.812253 -1.241566 0.702592 12 1 0 1.830106 -2.503188 -0.114452 13 1 0 -0.788154 -2.292500 -0.188075 14 1 0 -0.965574 -1.457446 -1.710333 15 1 0 -0.787685 2.292863 -0.185500 16 1 0 -0.965333 1.459573 -1.708700 17 16 0 -1.634603 0.000078 0.140203 18 8 0 -1.363658 -0.000751 1.560320 19 8 0 -3.010483 0.000420 -0.289785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426273 0.000000 3 C 2.443014 1.389826 0.000000 4 C 2.788396 2.405242 1.403902 0.000000 5 C 2.405237 2.788410 2.433084 1.395254 0.000000 6 C 1.389823 2.443024 2.830266 2.433075 1.403899 7 C 1.495914 2.437694 3.732321 4.254714 3.805066 8 C 2.437685 1.495919 2.564951 3.805076 4.254706 9 H 3.435357 2.159064 1.087979 2.167358 3.417941 10 H 3.877338 3.390327 2.158209 1.089591 2.156320 11 H 3.390323 3.877350 3.417834 2.156323 1.089590 12 H 2.159061 3.435364 3.918222 3.417936 2.167359 13 H 2.181286 3.361265 4.534908 4.809148 4.090222 14 H 2.180822 2.986019 4.310104 4.909444 4.475814 15 H 3.361228 2.181280 2.754526 4.090218 4.809094 16 H 2.986070 2.180827 3.212682 4.475824 4.909504 17 S 2.507973 2.508011 3.743679 4.633592 4.633545 18 O 2.987399 2.987468 3.866662 4.530226 4.530130 19 O 3.768897 3.768931 5.038588 6.025822 6.025778 6 7 8 9 10 6 C 0.000000 7 C 2.564922 0.000000 8 C 3.732304 2.597373 0.000000 9 H 3.918221 4.589185 2.838620 0.000000 10 H 3.417826 5.338046 4.695633 2.487596 0.000000 11 H 2.158209 4.695617 5.338028 4.314122 2.481639 12 H 1.087980 2.838564 4.589153 5.006160 4.314118 13 H 2.754483 1.103157 3.623105 5.464518 5.868664 14 H 3.212702 1.104858 2.966012 5.104769 5.994580 15 H 4.534842 3.623096 1.103157 2.627874 4.802251 16 H 4.310181 2.966036 1.104857 3.384653 5.356899 17 S 3.743581 1.795242 1.795257 4.282147 5.614899 18 O 3.866474 2.655455 2.655481 4.389742 5.391393 19 O 5.038496 2.690339 2.690378 5.452691 7.005580 11 12 13 14 15 11 H 0.000000 12 H 2.487601 0.000000 13 H 4.802239 2.627754 0.000000 14 H 5.356907 3.384707 1.745297 0.000000 15 H 5.868588 5.464429 4.585364 4.052355 0.000000 16 H 5.994649 5.104858 4.052375 2.917020 1.745300 17 S 5.614820 4.281985 2.465798 2.448767 2.465809 18 O 5.391232 4.389440 2.939423 3.602445 2.939438 19 O 7.005503 5.452531 3.194773 2.885305 3.194840 16 17 18 19 16 H 0.000000 17 S 2.448772 0.000000 18 O 3.602458 1.445733 0.000000 19 O 2.885322 1.441505 2.476877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4059246 0.7474177 0.6718734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8900938667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000400 0.000000 0.000340 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) = -0.856083933575E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106230 -0.000032489 0.002377236 2 6 -0.000106933 0.000027254 0.002377599 3 6 0.000564510 -0.000046517 0.000264039 4 6 0.001739207 0.000000966 -0.002692860 5 6 0.001740934 0.000002771 -0.002694435 6 6 0.000567584 0.000045519 0.000261705 7 6 0.000142658 -0.000748532 0.002650333 8 6 0.000142815 0.000743671 0.002650753 9 1 0.000041174 -0.000004104 0.000038614 10 1 0.000206976 -0.000008277 -0.000434956 11 1 0.000207238 0.000008917 -0.000435223 12 1 0.000041697 0.000004004 0.000038263 13 1 0.000027753 0.000053029 0.000414523 14 1 0.000103184 -0.000291699 0.000274370 15 1 0.000027775 -0.000053667 0.000414441 16 1 0.000103269 0.000291264 0.000274693 17 16 -0.002348223 0.000000438 -0.001223258 18 8 -0.003094631 0.000002389 -0.000229363 19 8 -0.000000757 0.000005064 -0.004326475 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326475 RMS 0.001216885 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.005208921 at pt 47 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 6.83878 # 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 0.684362 -0.712970 -0.485023 2 6 0 0.684513 0.713388 -0.484296 3 6 0 1.824603 1.414932 -0.111176 4 6 0 2.949227 0.697103 0.325938 5 6 0 2.949048 -0.698016 0.325307 6 6 0 1.824259 -1.415151 -0.112517 7 6 0 -0.681953 -1.300867 -0.643705 8 6 0 -0.681701 1.301722 -0.642264 9 1 0 1.832875 2.502895 -0.110308 10 1 0 3.823696 1.240099 0.683226 11 1 0 3.823364 -1.241564 0.682128 12 1 0 1.832257 -2.503116 -0.112677 13 1 0 -0.786837 -2.291224 -0.168540 14 1 0 -0.961028 -1.470561 -1.699125 15 1 0 -0.786368 2.291558 -0.165969 16 1 0 -0.960783 1.472667 -1.697479 17 16 0 -1.638170 0.000079 0.138645 18 8 0 -1.374095 -0.000745 1.560079 19 8 0 -3.010484 0.000435 -0.302865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426358 0.000000 3 C 2.442924 1.389672 0.000000 4 C 2.788472 2.405343 1.403968 0.000000 5 C 2.405340 2.788483 2.432991 1.395119 0.000000 6 C 1.389670 2.442932 2.830083 2.432984 1.403966 7 C 1.495868 2.439235 3.733896 4.256473 3.806124 8 C 2.439229 1.495872 2.564456 3.806129 4.256464 9 H 3.435299 2.158921 1.087995 2.167357 3.417811 10 H 3.877461 3.390428 2.158243 1.089585 2.156248 11 H 3.390426 3.877469 3.417799 2.156251 1.089585 12 H 2.158918 3.435304 3.918056 3.417808 2.167358 13 H 2.180705 3.360397 4.534149 4.809655 4.091336 14 H 2.180664 2.992198 4.313629 4.908130 4.470329 15 H 3.360362 2.180698 2.754750 4.091324 4.809598 16 H 2.992251 2.180669 3.205943 4.470336 4.908188 17 S 2.508298 2.508330 3.749002 4.643827 4.643785 18 O 2.987801 2.987862 3.876713 4.549858 4.549770 19 O 3.767495 3.767522 5.041390 6.033150 6.033113 6 7 8 9 10 6 C 0.000000 7 C 2.564434 0.000000 8 C 3.733881 2.602590 0.000000 9 H 3.918056 4.591022 2.837056 0.000000 10 H 3.417793 5.340237 4.696736 2.487513 0.000000 11 H 2.158243 4.696726 5.340218 4.314044 2.481663 12 H 1.087995 2.837014 4.590996 5.006012 4.314041 13 H 2.754717 1.103444 3.625566 5.463502 5.869648 14 H 3.205966 1.104803 2.980022 5.110635 5.993068 15 H 4.534085 3.625556 1.103444 2.628345 4.804101 16 H 4.313706 2.980047 1.104802 3.374168 5.349121 17 S 3.748916 1.794125 1.794136 4.286516 5.627273 18 O 3.876543 2.650668 2.650687 4.398075 5.415311 19 O 5.041315 2.689166 2.689195 5.455045 7.015352 11 12 13 14 15 11 H 0.000000 12 H 2.487516 0.000000 13 H 4.804100 2.628246 0.000000 14 H 5.349132 3.374230 1.745428 0.000000 15 H 5.869570 5.463418 4.582783 4.066278 0.000000 16 H 5.993134 5.110727 4.066299 2.943229 1.745430 17 S 5.627202 4.286375 2.463574 2.449225 2.463581 18 O 5.415165 4.397803 2.929042 3.599082 2.929047 19 O 7.015287 5.454913 3.195989 2.883338 3.196041 16 17 18 19 16 H 0.000000 17 S 2.449229 0.000000 18 O 3.599091 1.445756 0.000000 19 O 2.883347 1.441589 2.479583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4122677 0.7458573 0.6697294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8216025237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000413 0.000000 0.000279 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) = -0.862433316400E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-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=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009233 -0.000023358 0.002169254 2 6 0.000008704 0.000019023 0.002169506 3 6 0.000627239 -0.000051656 0.000204737 4 6 0.001702240 0.000003864 -0.002578398 5 6 0.001703678 -0.000000586 -0.002579978 6 6 0.000629672 0.000050878 0.000202570 7 6 0.000194735 -0.000565032 0.002414819 8 6 0.000194870 0.000560792 0.002414621 9 1 0.000046598 -0.000004594 0.000034009 10 1 0.000196466 -0.000007814 -0.000413230 11 1 0.000196682 0.000008377 -0.000413505 12 1 0.000047009 0.000004512 0.000033682 13 1 0.000026671 0.000046154 0.000358486 14 1 0.000095466 -0.000234848 0.000242672 15 1 0.000026670 -0.000046654 0.000358321 16 1 0.000095546 0.000234406 0.000242857 17 16 -0.002268978 0.000000513 -0.000824041 18 8 -0.003585276 0.000001782 0.000042111 19 8 0.000052776 0.000004244 -0.004078492 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078492 RMS 0.001169964 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 = 0.004572234 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.08302 # 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 0.684498 -0.712995 -0.476008 2 6 0 0.684646 0.713396 -0.475280 3 6 0 1.827352 1.414819 -0.110449 4 6 0 2.956558 0.697053 0.315005 5 6 0 2.956384 -0.697953 0.314368 6 6 0 1.827018 -1.415041 -0.111799 7 6 0 -0.680986 -1.302963 -0.633576 8 6 0 -0.680733 1.303800 -0.632137 9 1 0 1.835346 2.502798 -0.108730 10 1 0 3.834749 1.240139 0.662884 11 1 0 3.834428 -1.241578 0.661773 12 1 0 1.834747 -2.503023 -0.111116 13 1 0 -0.785481 -2.289882 -0.150680 14 1 0 -0.956542 -1.481782 -1.688413 15 1 0 -0.785011 2.290192 -0.148118 16 1 0 -0.956293 1.483867 -1.686760 17 16 0 -1.641760 0.000080 0.137565 18 8 0 -1.386329 -0.000740 1.560580 19 8 0 -3.010305 0.000447 -0.315839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426391 0.000000 3 C 2.442815 1.389559 0.000000 4 C 2.788583 2.405493 1.404032 0.000000 5 C 2.405491 2.788591 2.432897 1.395007 0.000000 6 C 1.389557 2.442821 2.829861 2.432892 1.404030 7 C 1.495806 2.440433 3.735206 4.258121 3.807242 8 C 2.440429 1.495809 2.564172 3.807244 4.258111 9 H 3.435210 2.158803 1.088009 2.167344 3.417681 10 H 3.877614 3.390578 2.158286 1.089578 2.156198 11 H 3.390576 3.877620 3.417767 2.156200 1.089578 12 H 2.158801 3.435214 3.917850 3.417679 2.167344 13 H 2.180194 3.359511 4.533578 4.810561 4.092928 14 H 2.180360 2.997332 4.316287 4.906461 4.465031 15 H 3.359480 2.180187 2.755384 4.092910 4.810503 16 H 2.997385 2.180365 3.199719 4.465035 4.906515 17 S 2.509267 2.509295 3.754695 4.654222 4.654184 18 O 2.990539 2.990594 3.888945 4.571546 4.571466 19 O 3.766460 3.766482 5.044359 6.040420 6.040389 6 7 8 9 10 6 C 0.000000 7 C 2.564156 0.000000 8 C 3.735193 2.606764 0.000000 9 H 3.917849 4.592517 2.835879 0.000000 10 H 3.417762 5.342288 4.697948 2.487430 0.000000 11 H 2.158286 4.697942 5.342269 4.313972 2.481717 12 H 1.088010 2.835846 4.592495 5.005822 4.313970 13 H 2.755360 1.103683 3.627303 5.462626 5.871069 14 H 3.199745 1.104802 2.991865 5.115361 5.991153 15 H 4.533516 3.627293 1.103684 2.629264 4.806508 16 H 4.316363 2.991891 1.104801 3.364766 5.341752 17 S 3.754619 1.793228 1.793238 4.291215 5.639668 18 O 3.888791 2.647191 2.647206 4.408343 5.441074 19 O 5.044297 2.688041 2.688062 5.457563 7.024920 11 12 13 14 15 11 H 0.000000 12 H 2.487433 0.000000 13 H 4.806514 2.629180 0.000000 14 H 5.341766 3.364832 1.745540 0.000000 15 H 5.870992 5.462547 4.580075 4.077955 0.000000 16 H 5.991216 5.115453 4.077978 2.965650 1.745542 17 S 5.639605 4.291092 2.461752 2.449415 2.461757 18 O 5.440941 4.408097 2.920549 3.596409 2.920548 19 O 7.024865 5.457455 3.197301 2.880782 3.197342 16 17 18 19 16 H 0.000000 17 S 2.449419 0.000000 18 O 3.596416 1.445758 0.000000 19 O 2.880785 1.441698 2.481582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4181235 0.7440630 0.6675256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7367086706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000419 0.000000 0.000230 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) = -0.868501683370E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.20D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089552 -0.000016297 0.002004617 2 6 0.000089142 0.000012640 0.002004815 3 6 0.000666464 -0.000053181 0.000145747 4 6 0.001648382 0.000005943 -0.002472478 5 6 0.001649585 -0.000003026 -0.002473992 6 6 0.000668421 0.000052571 0.000143736 7 6 0.000230104 -0.000436937 0.002244465 8 6 0.000230201 0.000433163 0.002243913 9 1 0.000050636 -0.000004726 0.000027469 10 1 0.000186016 -0.000007309 -0.000392931 11 1 0.000186191 0.000007809 -0.000393198 12 1 0.000050962 0.000004659 0.000027166 13 1 0.000026350 0.000041116 0.000318802 14 1 0.000088741 -0.000194981 0.000219975 15 1 0.000026332 -0.000041524 0.000318591 16 1 0.000088814 0.000194545 0.000220074 17 16 -0.002178674 0.000000514 -0.000530096 18 8 -0.003911435 0.000001400 0.000224825 19 8 0.000114217 0.000003619 -0.003881500 ------------------------------------------------------------------- Cartesian Forces: Max 0.003911435 RMS 0.001135241 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 = 0.004109733 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 7.32734 # 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 0.684936 -0.712997 -0.467322 2 6 0 0.685083 0.713383 -0.466592 3 6 0 1.830340 1.414696 -0.109947 4 6 0 2.963895 0.697013 0.304120 5 6 0 2.963726 -0.697901 0.303476 6 6 0 1.830014 -1.414920 -0.111306 7 6 0 -0.679856 -1.304675 -0.623736 8 6 0 -0.679603 1.305496 -0.622300 9 1 0 1.838092 2.502689 -0.107457 10 1 0 3.845615 1.240186 0.642792 11 1 0 3.845304 -1.241602 0.641667 12 1 0 1.837509 -2.502917 -0.109859 13 1 0 -0.784068 -2.288497 -0.134039 14 1 0 -0.952156 -1.491613 -1.678052 15 1 0 -0.783600 2.288785 -0.131489 16 1 0 -0.951904 1.493676 -1.676394 17 16 0 -1.645326 0.000081 0.136861 18 8 0 -1.399894 -0.000736 1.561619 19 8 0 -3.009915 0.000459 -0.328705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426380 0.000000 3 C 2.442693 1.389478 0.000000 4 C 2.788710 2.405670 1.404089 0.000000 5 C 2.405668 2.788716 2.432806 1.394914 0.000000 6 C 1.389477 2.442697 2.829617 2.432802 1.404088 7 C 1.495729 2.441375 3.736314 4.259647 3.808357 8 C 2.441373 1.495731 2.564030 3.808357 4.259637 9 H 3.435100 2.158709 1.088023 2.167324 3.417556 10 H 3.877779 3.390754 2.158333 1.089571 2.156164 11 H 3.390753 3.877783 3.417737 2.156166 1.089571 12 H 2.158707 3.435102 3.917620 3.417554 2.167324 13 H 2.179736 3.358613 4.533139 4.811702 4.094798 14 H 2.179950 3.001698 4.318318 4.904543 4.459884 15 H 3.358583 2.179729 2.756298 4.094778 4.811646 16 H 3.001751 2.179955 3.193881 4.459886 4.904594 17 S 2.510704 2.510729 3.760626 4.664612 4.664579 18 O 2.995068 2.995119 3.902819 4.594650 4.594577 19 O 3.765655 3.765672 5.047375 6.047483 6.047457 6 7 8 9 10 6 C 0.000000 7 C 2.564018 0.000000 8 C 3.736303 2.610171 0.000000 9 H 3.917619 4.593759 2.834982 0.000000 10 H 3.417733 5.344184 4.699183 2.487355 0.000000 11 H 2.158333 4.699181 5.344166 4.313908 2.481789 12 H 1.088023 2.834957 4.593741 5.005607 4.313907 13 H 2.756280 1.103888 3.628511 5.461858 5.872736 14 H 3.193908 1.104842 3.002118 5.119248 5.988960 15 H 4.533081 3.628502 1.103888 2.630513 4.809231 16 H 4.318391 3.002143 1.104841 3.356150 5.334704 17 S 3.760559 1.792492 1.792499 4.296154 5.651925 18 O 3.902679 2.644710 2.644723 4.420124 5.468043 19 O 5.047323 2.686930 2.686945 5.460153 7.034132 11 12 13 14 15 11 H 0.000000 12 H 2.487358 0.000000 13 H 4.809241 2.630442 0.000000 14 H 5.334719 3.356218 1.745638 0.000000 15 H 5.872662 5.461784 4.577283 4.087992 0.000000 16 H 5.989020 5.119337 4.088014 2.985289 1.745640 17 S 5.651869 4.296045 2.460231 2.449396 2.460234 18 O 5.467921 4.419901 2.913477 3.594253 2.913475 19 O 7.034086 5.460064 3.198688 2.877740 3.198720 16 17 18 19 16 H 0.000000 17 S 2.449399 0.000000 18 O 3.594258 1.445743 0.000000 19 O 2.877738 1.441823 2.483041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4235438 0.7421183 0.6653016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6406116300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000419 0.000000 0.000195 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) = -0.874352835641E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.63D-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=8.80D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144320 -0.000010920 0.001870985 2 6 0.000143987 0.000007770 0.001871158 3 6 0.000687477 -0.000053105 0.000091681 4 6 0.001585109 0.000007461 -0.002374950 5 6 0.001586118 -0.000004828 -0.002376366 6 6 0.000689076 0.000052627 0.000089818 7 6 0.000252935 -0.000349224 0.002121172 8 6 0.000252997 0.000345807 0.002120439 9 1 0.000053308 -0.000004687 0.000020571 10 1 0.000175824 -0.000006809 -0.000374263 11 1 0.000175969 0.000007261 -0.000374513 12 1 0.000053570 0.000004633 0.000020291 13 1 0.000026533 0.000037801 0.000291012 14 1 0.000082815 -0.000167543 0.000204247 15 1 0.000026504 -0.000038147 0.000290781 16 1 0.000082882 0.000167123 0.000204297 17 16 -0.002085740 0.000000478 -0.000315678 18 8 -0.004111582 0.000001166 0.000341540 19 8 0.000177899 0.000003135 -0.003722221 ------------------------------------------------------------------- Cartesian Forces: Max 0.004111582 RMS 0.001106029 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 = 0.003810469 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 7.57170 # 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 0.685597 -0.712982 -0.458918 2 6 0 0.685743 0.713354 -0.458189 3 6 0 1.833495 1.414567 -0.109662 4 6 0 2.971162 0.696982 0.293316 5 6 0 2.970997 -0.697857 0.292665 6 6 0 1.833175 -1.414793 -0.111029 7 6 0 -0.678608 -1.306116 -0.614078 8 6 0 -0.678355 1.306922 -0.612646 9 1 0 1.841045 2.502572 -0.106513 10 1 0 3.856221 1.240238 0.623001 11 1 0 3.855920 -1.241632 0.621863 12 1 0 1.840476 -2.502803 -0.108930 13 1 0 -0.782588 -2.287071 -0.118214 14 1 0 -0.947892 -1.500482 -1.667898 15 1 0 -0.782121 2.287340 -0.115677 16 1 0 -0.947635 1.502523 -1.666237 17 16 0 -1.648844 0.000081 0.136446 18 8 0 -1.414423 -0.000732 1.563028 19 8 0 -3.009297 0.000469 -0.341484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426336 0.000000 3 C 2.442562 1.389426 0.000000 4 C 2.788845 2.405860 1.404139 0.000000 5 C 2.405859 2.788849 2.432718 1.394839 0.000000 6 C 1.389425 2.442566 2.829360 2.432715 1.404138 7 C 1.495640 2.442133 3.737273 4.261054 3.809433 8 C 2.442132 1.495642 2.563975 3.809431 4.261044 9 H 3.434973 2.158634 1.088036 2.167299 3.417438 10 H 3.877947 3.390945 2.158381 1.089564 2.156144 11 H 3.390944 3.877950 3.417708 2.156146 1.089564 12 H 2.158633 3.434975 3.917376 3.417437 2.167299 13 H 2.179313 3.357697 4.532779 4.812958 4.096806 14 H 2.179466 3.005533 4.319921 4.902467 4.454851 15 H 3.357670 2.179306 2.757393 4.096785 4.812904 16 H 3.005583 2.179471 3.188314 4.454853 4.902515 17 S 2.512475 2.512498 3.766698 4.674904 4.674874 18 O 3.000942 3.000989 3.917899 4.618693 4.618627 19 O 3.764976 3.764989 5.050351 6.054253 6.054231 6 7 8 9 10 6 C 0.000000 7 C 2.563967 0.000000 8 C 3.737263 2.613038 0.000000 9 H 3.917376 4.594821 2.834277 0.000000 10 H 3.417705 5.345930 4.700389 2.487290 0.000000 11 H 2.158381 4.700388 5.345913 4.313852 2.481871 12 H 1.088036 2.834258 4.594806 5.005376 4.313851 13 H 2.757379 1.104068 3.629340 5.461160 5.874509 14 H 3.188341 1.104911 3.011265 5.122551 5.986590 15 H 4.532724 3.629331 1.104068 2.631997 4.812098 16 H 4.319990 3.011290 1.104910 3.348070 5.327893 17 S 3.766639 1.791869 1.791875 4.301257 5.663962 18 O 3.917771 2.642961 2.642973 4.433054 5.495758 19 O 5.050308 2.685811 2.685821 5.462742 7.042911 11 12 13 14 15 11 H 0.000000 12 H 2.487292 0.000000 13 H 4.812110 2.631936 0.000000 14 H 5.327908 3.348137 1.745728 0.000000 15 H 5.874439 5.461092 4.574412 4.096885 0.000000 16 H 5.986646 5.122637 4.096906 3.003005 1.745729 17 S 5.663912 4.301161 2.458926 2.449220 2.458928 18 O 5.495647 4.432851 2.907428 3.592462 2.907426 19 O 7.042872 5.462668 3.200144 2.874303 3.200169 16 17 18 19 16 H 0.000000 17 S 2.449222 0.000000 18 O 3.592466 1.445714 0.000000 19 O 2.874297 1.441960 2.484107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4285891 0.7400842 0.6630829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5372407420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000417 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) = -0.880021282965E-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=1.14D-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=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.75D-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 0.000180902 -0.000006881 0.001759692 2 6 0.000180623 0.000004110 0.001759851 3 6 0.000694854 -0.000052407 0.000044465 4 6 0.001517206 0.000008582 -0.002285166 5 6 0.001518060 -0.000006167 -0.002286474 6 6 0.000696174 0.000052027 0.000042739 7 6 0.000266707 -0.000289843 0.002030464 8 6 0.000266741 0.000286704 0.002029666 9 1 0.000054801 -0.000004579 0.000014127 10 1 0.000165968 -0.000006354 -0.000357220 11 1 0.000166089 0.000006767 -0.000357451 12 1 0.000055014 0.000004536 0.000013867 13 1 0.000026980 0.000035798 0.000271575 14 1 0.000077532 -0.000148878 0.000193496 15 1 0.000026945 -0.000036104 0.000271343 16 1 0.000077594 0.000148478 0.000193519 17 16 -0.001993712 0.000000429 -0.000160142 18 8 -0.004219319 0.000001025 0.000410741 19 8 0.000240842 0.000002756 -0.003589092 ------------------------------------------------------------------- Cartesian Forces: Max 0.004219319 RMS 0.001078938 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 = 0.003628318 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 7.81608 # 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 0.686421 -0.712952 -0.450754 2 6 0 0.686566 0.713311 -0.450024 3 6 0 1.836758 1.414434 -0.109574 4 6 0 2.978314 0.696957 0.282600 5 6 0 2.978153 -0.697822 0.281943 6 6 0 1.836445 -1.414661 -0.110948 7 6 0 -0.677275 -1.307373 -0.604515 8 6 0 -0.677022 1.308164 -0.603086 9 1 0 1.844149 2.502451 -0.105885 10 1 0 3.866537 1.240293 0.603509 11 1 0 3.866243 -1.241666 0.602359 12 1 0 1.843591 -2.502684 -0.108316 13 1 0 -0.781033 -2.285601 -0.102890 14 1 0 -0.943756 -1.508722 -1.657830 15 1 0 -0.780568 2.285853 -0.100365 16 1 0 -0.943496 1.510742 -1.656167 17 16 0 -1.652302 0.000082 0.136251 18 8 0 -1.429647 -0.000728 1.564678 19 8 0 -3.008443 0.000478 -0.354204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426263 0.000000 3 C 2.442427 1.389396 0.000000 4 C 2.788983 2.406058 1.404180 0.000000 5 C 2.406057 2.788986 2.432631 1.394779 0.000000 6 C 1.389395 2.442429 2.829096 2.432628 1.404180 7 C 1.495542 2.442764 3.738123 4.262352 3.810448 8 C 2.442763 1.495543 2.563969 3.810445 4.262342 9 H 3.434834 2.158576 1.088049 2.167270 3.417327 10 H 3.878115 3.391144 2.158429 1.089558 2.156136 11 H 3.391143 3.878117 3.417678 2.156136 1.089558 12 H 2.158575 3.434835 3.917123 3.417326 2.167270 13 H 2.178912 3.356758 4.532453 4.814244 4.098856 14 H 2.178935 3.009016 4.321249 4.900298 4.449904 15 H 3.356733 2.178905 2.758596 4.098835 4.814193 16 H 3.009063 2.178940 3.182929 4.449905 4.900342 17 S 2.514481 2.514501 3.772845 4.685046 4.685019 18 O 3.007818 3.007861 3.933853 4.643340 4.643279 19 O 3.764349 3.764360 5.053226 6.060682 6.060663 6 7 8 9 10 6 C 0.000000 7 C 2.563963 0.000000 8 C 3.738113 2.615538 0.000000 9 H 3.917123 4.595755 2.833695 0.000000 10 H 3.417676 5.347537 4.701532 2.487235 0.000000 11 H 2.158429 4.701533 5.347521 4.313802 2.481959 12 H 1.088049 2.833680 4.595742 5.005135 4.313801 13 H 2.758585 1.104230 3.629899 5.460497 5.876295 14 H 3.182955 1.105001 3.019682 5.125471 5.984117 15 H 4.532402 3.629891 1.104230 2.633644 4.815000 16 H 4.321314 3.019705 1.105000 3.340333 5.321250 17 S 3.772792 1.791326 1.791332 4.306465 5.675741 18 O 3.933736 2.641738 2.641750 4.446844 5.523906 19 O 5.053190 2.684674 2.684681 5.465270 7.051220 11 12 13 14 15 11 H 0.000000 12 H 2.487236 0.000000 13 H 4.815013 2.633591 0.000000 14 H 5.321265 3.340397 1.745811 0.000000 15 H 5.876228 5.460435 4.571455 4.105012 0.000000 16 H 5.984169 5.125552 4.105032 3.019464 1.745812 17 S 5.675696 4.306380 2.457773 2.448929 2.457774 18 O 5.523806 4.446658 2.902090 3.590918 2.902089 19 O 7.051187 5.465209 3.201668 2.870550 3.201686 16 17 18 19 16 H 0.000000 17 S 2.448930 0.000000 18 O 3.590922 1.445676 0.000000 19 O 2.870542 1.442105 2.484896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333156 0.7380035 0.6608853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4294275314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000413 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) = -0.885525581115E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204707 -0.000003869 0.001664769 2 6 0.000204473 0.000001389 0.001664919 3 6 0.000692293 -0.000051502 0.000004499 4 6 0.001447617 0.000009460 -0.002202222 5 6 0.001448345 -0.000007217 -0.002203424 6 6 0.000693398 0.000051202 0.000002909 7 6 0.000274027 -0.000249905 0.001961612 8 6 0.000274045 0.000246987 0.001960817 9 1 0.000055338 -0.000004459 0.000008465 10 1 0.000156500 -0.000005956 -0.000341698 11 1 0.000156601 0.000006338 -0.000341909 12 1 0.000055515 0.000004425 0.000008224 13 1 0.000027535 0.000034731 0.000257833 14 1 0.000072766 -0.000136221 0.000186132 15 1 0.000027497 -0.000035010 0.000257606 16 1 0.000072822 0.000135842 0.000186144 17 16 -0.001904070 0.000000376 -0.000047742 18 8 -0.004260989 0.000000939 0.000446354 19 8 0.000301579 0.000002451 -0.003473287 ------------------------------------------------------------------- Cartesian Forces: Max 0.004260989 RMS 0.001052463 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 = 0.003527826 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 8.06047 # 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 0.687362 -0.712910 -0.442790 2 6 0 0.687506 0.713258 -0.442058 3 6 0 1.840089 1.414298 -0.109660 4 6 0 2.985328 0.696939 0.271968 5 6 0 2.985170 -0.697793 0.271305 6 6 0 1.839781 -1.414527 -0.111042 7 6 0 -0.675879 -1.308509 -0.594981 8 6 0 -0.675626 1.309286 -0.593557 9 1 0 1.847355 2.502326 -0.105543 10 1 0 3.876553 1.240349 0.584293 11 1 0 3.876265 -1.241702 0.583131 12 1 0 1.846807 -2.502560 -0.107987 13 1 0 -0.779401 -2.284081 -0.087834 14 1 0 -0.939748 -1.516577 -1.647758 15 1 0 -0.778938 2.284315 -0.085322 16 1 0 -0.939485 1.518576 -1.646093 17 16 0 -1.655694 0.000083 0.136223 18 8 0 -1.445370 -0.000725 1.566473 19 8 0 -3.007351 0.000487 -0.366888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426169 0.000000 3 C 2.442288 1.389386 0.000000 4 C 2.789122 2.406259 1.404213 0.000000 5 C 2.406259 2.789124 2.432544 1.394732 0.000000 6 C 1.389385 2.442290 2.828825 2.432542 1.404213 7 C 1.495436 2.443307 3.738892 4.263550 3.811392 8 C 2.443307 1.495437 2.563983 3.811389 4.263541 9 H 3.434685 2.158531 1.088060 2.167238 3.417221 10 H 3.878280 3.391348 2.158475 1.089552 2.156135 11 H 3.391347 3.878282 3.417647 2.156136 1.089552 12 H 2.158530 3.434687 3.916864 3.417220 2.167238 13 H 2.178523 3.355791 4.532131 4.815508 4.100888 14 H 2.178375 3.012281 4.322415 4.898084 4.445019 15 H 3.355768 2.178517 2.759860 4.100868 4.815461 16 H 3.012325 2.178379 3.177662 4.445020 4.898125 17 S 2.516650 2.516668 3.779016 4.695011 4.694987 18 O 3.015442 3.015482 3.950437 4.668358 4.668302 19 O 3.763722 3.763730 5.055957 6.066744 6.066728 6 7 8 9 10 6 C 0.000000 7 C 2.563978 0.000000 8 C 3.738883 2.617795 0.000000 9 H 3.916864 4.596599 2.833185 0.000000 10 H 3.417645 5.349019 4.702597 2.487188 0.000000 11 H 2.158475 4.702599 5.349005 4.313757 2.482052 12 H 1.088060 2.833173 4.596588 5.004887 4.313756 13 H 2.759851 1.104380 3.630263 5.459840 5.878033 14 H 3.177686 1.105105 3.027640 5.128153 5.981593 15 H 4.532084 3.630256 1.104381 2.635404 4.817867 16 H 4.322475 3.027661 1.105105 3.332797 5.314721 17 S 3.778969 1.790840 1.790845 4.311732 5.687248 18 O 3.950330 2.640890 2.640902 4.461271 5.552279 19 O 5.055928 2.683516 2.683519 5.467694 7.059046 11 12 13 14 15 11 H 0.000000 12 H 2.487189 0.000000 13 H 4.817881 2.635357 0.000000 14 H 5.314735 3.332859 1.745891 0.000000 15 H 5.877971 5.459783 4.568397 4.112644 0.000000 16 H 5.981641 5.128228 4.112663 3.035153 1.745892 17 S 5.687208 4.311656 2.456725 2.448555 2.456726 18 O 5.552188 4.461101 2.897233 3.589532 2.897234 19 O 7.059019 5.467644 3.203261 2.866547 3.203276 16 17 18 19 16 H 0.000000 17 S 2.448556 0.000000 18 O 3.589537 1.445632 0.000000 19 O 2.866536 1.442254 2.485492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4377702 0.7359057 0.6587182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3191693780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.890876057810E-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=3.75D-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=5.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219573 -0.000001657 0.001582084 2 6 0.000219371 -0.000000595 0.001582231 3 6 0.000682596 -0.000050548 -0.000028632 4 6 0.001378190 0.000010146 -0.002125188 5 6 0.001378814 -0.000008042 -0.002126289 6 6 0.000683529 0.000050311 -0.000030095 7 6 0.000276833 -0.000223031 0.001906992 8 6 0.000276840 0.000220292 0.001906240 9 1 0.000055137 -0.000004343 0.000003681 10 1 0.000147437 -0.000005620 -0.000327517 11 1 0.000147522 0.000005976 -0.000327709 12 1 0.000055285 0.000004316 0.000003458 13 1 0.000028080 0.000034298 0.000247871 14 1 0.000068446 -0.000127602 0.000181000 15 1 0.000028042 -0.000034559 0.000247658 16 1 0.000068499 0.000127243 0.000181009 17 16 -0.001817317 0.000000326 0.000033299 18 8 -0.004256116 0.000000885 0.000458531 19 8 0.000359238 0.000002203 -0.003368624 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256116 RMS 0.001026035 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 = 0.003483237 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 8.30488 # 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 0.688390 -0.712860 -0.434991 2 6 0 0.688533 0.713197 -0.434259 3 6 0 1.843457 1.414160 -0.109898 4 6 0 2.992191 0.696926 0.261409 5 6 0 2.992036 -0.697769 0.260742 6 6 0 1.843153 -1.414390 -0.111288 7 6 0 -0.674439 -1.309567 -0.585432 8 6 0 -0.674186 1.310331 -0.584011 9 1 0 1.850628 2.502198 -0.105453 10 1 0 3.886271 1.240406 0.565322 11 1 0 3.885989 -1.241740 0.564149 12 1 0 1.850089 -2.502434 -0.107910 13 1 0 -0.777693 -2.282503 -0.072883 14 1 0 -0.935864 -1.524217 -1.637617 15 1 0 -0.777232 2.282720 -0.070384 16 1 0 -0.935597 1.526196 -1.635951 17 16 0 -1.659020 0.000083 0.136321 18 8 0 -1.461455 -0.000722 1.568342 19 8 0 -3.006020 0.000495 -0.379553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426058 0.000000 3 C 2.442146 1.389391 0.000000 4 C 2.789260 2.406463 1.404238 0.000000 5 C 2.406462 2.789262 2.432458 1.394695 0.000000 6 C 1.389391 2.442148 2.828550 2.432457 1.404238 7 C 1.495324 2.443792 3.739601 4.264661 3.812263 8 C 2.443792 1.495325 2.563998 3.812260 4.264652 9 H 3.434530 2.158496 1.088071 2.167202 3.417119 10 H 3.878443 3.391554 2.158519 1.089547 2.156142 11 H 3.391554 3.878444 3.417613 2.156142 1.089547 12 H 2.158495 3.434531 3.916600 3.417119 2.167202 13 H 2.178141 3.354792 4.531789 4.816718 4.102870 14 H 2.177799 3.015420 4.323495 4.895855 4.440178 15 H 3.354771 2.178136 2.761153 4.102851 4.816674 16 H 3.015461 2.177803 3.172464 4.440179 4.895893 17 S 2.518932 2.518947 3.785178 4.704785 4.704763 18 O 3.023627 3.023664 3.967471 4.693587 4.693536 19 O 3.763059 3.763065 5.058516 6.072428 6.072415 6 7 8 9 10 6 C 0.000000 7 C 2.563995 0.000000 8 C 3.739594 2.619899 0.000000 9 H 3.916600 4.597380 2.832711 0.000000 10 H 3.417612 5.350390 4.703575 2.487147 0.000000 11 H 2.158519 4.703578 5.350377 4.313715 2.482146 12 H 1.088072 2.832702 4.597370 5.004633 4.313714 13 H 2.761146 1.104523 3.630485 5.459167 5.879690 14 H 3.172487 1.105220 3.035329 5.130701 5.979052 15 H 4.531745 3.630478 1.104524 2.637243 4.820664 16 H 4.323551 3.035349 1.105219 3.325366 5.308266 17 S 3.785136 1.790394 1.790398 4.317020 5.698481 18 O 3.967373 2.640306 2.640318 4.476170 5.580737 19 O 5.058492 2.682334 2.682336 5.469980 7.066388 11 12 13 14 15 11 H 0.000000 12 H 2.487148 0.000000 13 H 4.820677 2.637201 0.000000 14 H 5.308280 3.325424 1.745969 0.000000 15 H 5.879633 5.459114 4.565224 4.119971 0.000000 16 H 5.979097 5.130771 4.119988 3.050413 1.745970 17 S 5.698446 4.316953 2.455749 2.448123 2.455750 18 O 5.580654 4.476015 2.892694 3.588239 2.892696 19 O 7.066365 5.469939 3.204929 2.862345 3.204939 16 17 18 19 16 H 0.000000 17 S 2.448123 0.000000 18 O 3.588244 1.445585 0.000000 19 O 2.862333 1.442406 2.485955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4419906 0.7338108 0.6565876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2078613536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.896078899855E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228190 -0.000000055 0.001508743 2 6 0.000228015 -0.000002015 0.001508886 3 6 0.000667886 -0.000049597 -0.000055674 4 6 0.001310023 0.000010687 -0.002053174 5 6 0.001310560 -0.000008696 -0.002054180 6 6 0.000668680 0.000049409 -0.000057016 7 6 0.000276490 -0.000204798 0.001861364 8 6 0.000276492 0.000202210 0.001860675 9 1 0.000054383 -0.000004235 -0.000000263 10 1 0.000138789 -0.000005341 -0.000314497 11 1 0.000138861 0.000005676 -0.000314672 12 1 0.000054508 0.000004214 -0.000000467 13 1 0.000028552 0.000034292 0.000240350 14 1 0.000064518 -0.000121631 0.000177300 15 1 0.000028513 -0.000034540 0.000240151 16 1 0.000064568 0.000121292 0.000177311 17 16 -0.001733640 0.000000280 0.000091566 18 8 -0.004218773 0.000000849 0.000454518 19 8 0.000413386 0.000001999 -0.003270923 ------------------------------------------------------------------- Cartesian Forces: Max 0.004218773 RMS 0.000999510 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 = 0.003479231 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 8.54928 # 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 0.689480 -0.712803 -0.427333 2 6 0 0.689622 0.713130 -0.426600 3 6 0 1.846837 1.414020 -0.110268 4 6 0 2.998898 0.696917 0.250914 5 6 0 2.998746 -0.697750 0.250242 6 6 0 1.846538 -1.414251 -0.111665 7 6 0 -0.672966 -1.310578 -0.575836 8 6 0 -0.672712 1.311329 -0.574419 9 1 0 1.853938 2.502069 -0.105580 10 1 0 3.895699 1.240463 0.546562 11 1 0 3.895422 -1.241778 0.545379 12 1 0 1.853406 -2.502306 -0.108049 13 1 0 -0.775912 -2.280861 -0.057926 14 1 0 -0.932095 -1.531761 -1.627364 15 1 0 -0.775454 2.281062 -0.055438 16 1 0 -0.931825 1.533720 -1.625695 17 16 0 -1.662277 0.000084 0.136516 18 8 0 -1.477805 -0.000719 1.570235 19 8 0 -3.004451 0.000502 -0.392207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425933 0.000000 3 C 2.442004 1.389410 0.000000 4 C 2.789398 2.406667 1.404255 0.000000 5 C 2.406666 2.789399 2.432372 1.394667 0.000000 6 C 1.389410 2.442005 2.828271 2.432371 1.404255 7 C 1.495208 2.444240 3.740267 4.265693 3.813060 8 C 2.444240 1.495208 2.564003 3.813057 4.265685 9 H 3.434369 2.158469 1.088082 2.167163 3.417022 10 H 3.878602 3.391762 2.158560 1.089542 2.156154 11 H 3.391762 3.878603 3.417577 2.156155 1.089542 12 H 2.158469 3.434369 3.916332 3.417021 2.167163 13 H 2.177761 3.353758 4.531412 4.817856 4.104783 14 H 2.177216 3.018499 4.324543 4.893633 4.435367 15 H 3.353738 2.177755 2.762459 4.104765 4.817815 16 H 3.018537 2.177220 3.167303 4.435368 4.893668 17 S 2.521288 2.521302 3.791306 4.714363 4.714344 18 O 3.032237 3.032271 3.984824 4.718916 4.718871 19 O 3.762334 3.762339 5.060881 6.077729 6.077719 6 7 8 9 10 6 C 0.000000 7 C 2.564001 0.000000 8 C 3.740260 2.621907 0.000000 9 H 3.916332 4.598115 2.832249 0.000000 10 H 3.417576 5.351661 4.704466 2.487112 0.000000 11 H 2.158560 4.704468 5.351650 4.313675 2.482241 12 H 1.088082 2.832242 4.598106 5.004375 4.313675 13 H 2.762452 1.104662 3.630598 5.458461 5.881247 14 H 3.167325 1.105342 3.042882 5.133185 5.976518 15 H 4.531372 3.630592 1.104662 2.639140 4.823372 16 H 4.324595 3.042900 1.105341 3.317970 5.301857 17 S 3.791269 1.789977 1.789980 4.322304 5.709446 18 O 3.984735 2.639909 2.639921 4.491415 5.609187 19 O 5.060861 2.681133 2.681132 5.472105 7.073249 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 4.823384 2.639103 0.000000 14 H 5.301869 3.318025 1.746046 0.000000 15 H 5.881195 5.458413 4.561923 4.127118 0.000000 16 H 5.976559 5.133251 4.127134 3.065481 1.746046 17 S 5.709414 4.322244 2.454824 2.447649 2.454824 18 O 5.609111 4.491274 2.888358 3.586994 2.888362 19 O 7.073229 5.472071 3.206672 2.857989 3.206679 16 17 18 19 16 H 0.000000 17 S 2.447649 0.000000 18 O 3.586999 1.445538 0.000000 19 O 2.857976 1.442560 2.486328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460062 0.7317322 0.6544969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0964737504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000395 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901138223912E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-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=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232441 0.000001088 0.001442671 2 6 0.000232286 -0.000003009 0.001442811 3 6 0.000649752 -0.000048659 -0.000077468 4 6 0.001243747 0.000011129 -0.001985395 5 6 0.001244211 -0.000009232 -0.001986315 6 6 0.000650430 0.000048512 -0.000078698 7 6 0.000273956 -0.000192188 0.001821209 8 6 0.000273956 0.000189728 0.001820590 9 1 0.000053225 -0.000004136 -0.000003454 10 1 0.000130550 -0.000005110 -0.000302463 11 1 0.000130611 0.000005427 -0.000302621 12 1 0.000053331 0.000004121 -0.000003641 13 1 0.000028913 0.000034569 0.000234353 14 1 0.000060937 -0.000117355 0.000174491 15 1 0.000028877 -0.000034807 0.000234169 16 1 0.000060984 0.000117034 0.000174507 17 16 -0.001653084 0.000000240 0.000133294 18 8 -0.004158940 0.000000820 0.000439435 19 8 0.000463817 0.000001829 -0.003177474 ------------------------------------------------------------------- Cartesian Forces: Max 0.004158940 RMS 0.000972917 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 = 0.003506310 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 8.79369 # 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 0.690616 -0.712739 -0.419793 2 6 0 0.690758 0.713057 -0.419059 3 6 0 1.850214 1.413879 -0.110752 4 6 0 3.005447 0.696912 0.240472 5 6 0 3.005296 -0.697735 0.239795 6 6 0 1.849918 -1.414111 -0.112154 7 6 0 -0.671468 -1.311562 -0.566173 8 6 0 -0.671215 1.312300 -0.564759 9 1 0 1.857262 2.501938 -0.105891 10 1 0 3.904846 1.240519 0.527983 11 1 0 3.904574 -1.241816 0.526790 12 1 0 1.856737 -2.502176 -0.108372 13 1 0 -0.774064 -2.279149 -0.042890 14 1 0 -0.928434 -1.539287 -1.616967 15 1 0 -0.773607 2.279333 -0.040413 16 1 0 -0.928161 1.541226 -1.615297 17 16 0 -1.665467 0.000084 0.136786 18 8 0 -1.494348 -0.000715 1.572112 19 8 0 -3.002646 0.000510 -0.404856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425796 0.000000 3 C 2.441860 1.389441 0.000000 4 C 2.789535 2.406871 1.404265 0.000000 5 C 2.406870 2.789536 2.432285 1.394647 0.000000 6 C 1.389440 2.441861 2.827990 2.432284 1.404265 7 C 1.495088 2.444664 3.740898 4.266655 3.813786 8 C 2.444664 1.495088 2.563990 3.813783 4.266647 9 H 3.434203 2.158450 1.088093 2.167121 3.416927 10 H 3.878759 3.391971 2.158598 1.089537 2.156171 11 H 3.391971 3.878759 3.417538 2.156171 1.089537 12 H 2.158449 3.434204 3.916061 3.416927 2.167121 13 H 2.177379 3.352685 4.530993 4.818913 4.106621 14 H 2.176633 3.021559 4.325594 4.891429 4.430576 15 H 3.352667 2.177375 2.763765 4.106605 4.818876 16 H 3.021594 2.176636 3.162158 4.430577 4.891462 17 S 2.523693 2.523705 3.797381 4.723743 4.723726 18 O 3.041173 3.041204 4.002400 4.744271 4.744229 19 O 3.761533 3.761536 5.063039 6.082647 6.082638 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740892 2.623862 0.000000 9 H 3.916061 4.598817 2.831783 0.000000 10 H 3.417538 5.352844 4.705270 2.487081 0.000000 11 H 2.158598 4.705273 5.352834 4.313637 2.482336 12 H 1.088093 2.831777 4.598810 5.004115 4.313637 13 H 2.763760 1.104797 3.630623 5.457714 5.882699 14 H 3.162178 1.105468 3.050385 5.135655 5.974004 15 H 4.530956 3.630617 1.104797 2.641082 4.825985 16 H 4.325642 3.050402 1.105467 3.310567 5.295472 17 S 3.797348 1.789581 1.789584 4.327561 5.720148 18 O 4.002319 2.639643 2.639654 4.506913 5.637567 19 O 5.063023 2.679915 2.679913 5.474051 7.079636 11 12 13 14 15 11 H 0.000000 12 H 2.487081 0.000000 13 H 4.825996 2.641049 0.000000 14 H 5.295484 3.310618 1.746123 0.000000 15 H 5.882652 5.457670 4.558483 4.134169 0.000000 16 H 5.974043 5.135716 4.134184 3.080514 1.746123 17 S 5.720120 4.327508 2.453933 2.447148 2.453934 18 O 5.637498 4.506784 2.884146 3.585762 2.884152 19 O 7.079620 5.474024 3.208495 2.853514 3.208500 16 17 18 19 16 H 0.000000 17 S 2.447148 0.000000 18 O 3.585767 1.445491 0.000000 19 O 2.853500 1.442714 2.486638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4498402 0.7296790 0.6524481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9856793992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.906057104019E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233648 0.000001866 0.001382357 2 6 0.000233511 -0.000003660 0.001382490 3 6 0.000629324 -0.000047734 -0.000094841 4 6 0.001179713 0.000011472 -0.001921172 5 6 0.001180114 -0.000009658 -0.001922007 6 6 0.000629907 0.000047620 -0.000095966 7 6 0.000269909 -0.000183164 0.001784217 8 6 0.000269907 0.000180816 0.001783671 9 1 0.000051782 -0.000004044 -0.000005999 10 1 0.000122708 -0.000004919 -0.000291264 11 1 0.000122760 0.000005221 -0.000291407 12 1 0.000051872 0.000004033 -0.000006171 13 1 0.000029153 0.000035028 0.000229264 14 1 0.000057662 -0.000114130 0.000172211 15 1 0.000029118 -0.000035260 0.000229094 16 1 0.000057707 0.000113827 0.000172232 17 16 -0.001575623 0.000000207 0.000162974 18 8 -0.004083639 0.000000795 0.000416894 19 8 0.000510467 0.000001685 -0.003086580 ------------------------------------------------------------------- Cartesian Forces: Max 0.004083639 RMS 0.000946337 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 = 0.003556038 at pt 36 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.03810 # 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 0.691786 -0.712672 -0.412353 2 6 0 0.691927 0.712980 -0.411619 3 6 0 1.853575 1.413737 -0.111332 4 6 0 3.011837 0.696910 0.230073 5 6 0 3.011689 -0.697723 0.229391 6 6 0 1.853281 -1.413969 -0.112741 7 6 0 -0.669953 -1.312531 -0.556431 8 6 0 -0.669700 1.313256 -0.555019 9 1 0 1.860584 2.501807 -0.106360 10 1 0 3.913722 1.240576 0.509558 11 1 0 3.913454 -1.241855 0.508356 12 1 0 1.860064 -2.502045 -0.108852 13 1 0 -0.772153 -2.277362 -0.027728 14 1 0 -0.924873 -1.546846 -1.606410 15 1 0 -0.771698 2.277531 -0.025262 16 1 0 -0.924596 1.548766 -1.604737 17 16 0 -1.668590 0.000085 0.137114 18 8 0 -1.511035 -0.000712 1.573947 19 8 0 -3.000608 0.000516 -0.417501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425652 0.000000 3 C 2.441717 1.389481 0.000000 4 C 2.789671 2.407074 1.404269 0.000000 5 C 2.407074 2.789672 2.432198 1.394633 0.000000 6 C 1.389481 2.441717 2.827707 2.432197 1.404268 7 C 1.494966 2.445073 3.741502 4.267554 3.814445 8 C 2.445073 1.494966 2.563955 3.814441 4.267547 9 H 3.434034 2.158435 1.088103 2.167077 3.416835 10 H 3.878913 3.392180 2.158633 1.089532 2.156191 11 H 3.392180 3.878913 3.417497 2.156192 1.089532 12 H 2.158435 3.434034 3.915788 3.416835 2.167077 13 H 2.176996 3.351574 4.530524 4.819889 4.108385 14 H 2.176053 3.024629 4.326671 4.889253 4.425798 15 H 3.351557 2.176991 2.765069 4.108369 4.819855 16 H 3.024661 2.176056 3.157012 4.425799 4.889282 17 S 2.526126 2.526138 3.803391 4.732928 4.732913 18 O 3.050360 3.050389 4.020128 4.769596 4.769558 19 O 3.760643 3.760645 5.064980 6.087184 6.087176 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741497 2.625787 0.000000 9 H 3.915788 4.599494 2.831304 0.000000 10 H 3.417496 5.353948 4.705992 2.487053 0.000000 11 H 2.158633 4.705994 5.353938 4.313601 2.482431 12 H 1.088103 2.831299 4.599488 5.003852 4.313600 13 H 2.765064 1.104930 3.630575 5.456917 5.884045 14 H 3.157031 1.105597 3.057895 5.138142 5.971519 15 H 4.530490 3.630569 1.104931 2.643064 4.828506 16 H 4.326715 3.057910 1.105597 3.303127 5.289097 17 S 3.803361 1.789201 1.789204 4.332778 5.730597 18 O 4.020054 2.639469 2.639480 4.522593 5.665837 19 O 5.064967 2.678684 2.678680 5.475805 7.085558 11 12 13 14 15 11 H 0.000000 12 H 2.487054 0.000000 13 H 4.828517 2.643034 0.000000 14 H 5.289108 3.303174 1.746200 0.000000 15 H 5.884001 5.456876 4.554893 4.141177 0.000000 16 H 5.971554 5.138198 4.141190 3.095613 1.746201 17 S 5.730572 4.332730 2.453067 2.446628 2.453068 18 O 5.665774 4.522475 2.880008 3.584521 2.880014 19 O 7.085545 5.475783 3.210399 2.848949 3.210402 16 17 18 19 16 H 0.000000 17 S 2.446628 0.000000 18 O 3.584526 1.445445 0.000000 19 O 2.848935 1.442868 2.486904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535107 0.7276569 0.6504422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8759432797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.910838080199E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232727 0.000002365 0.001326670 2 6 0.000232607 -0.000004051 0.001326800 3 6 0.000607448 -0.000046819 -0.000108536 4 6 0.001118071 0.000011744 -0.001859936 5 6 0.001118419 -0.000010000 -0.001860695 6 6 0.000607949 0.000046734 -0.000109561 7 6 0.000264810 -0.000176376 0.001748908 8 6 0.000264809 0.000174126 0.001748431 9 1 0.000050143 -0.000003959 -0.000008005 10 1 0.000115244 -0.000004762 -0.000280766 11 1 0.000115289 0.000005049 -0.000280895 12 1 0.000050221 0.000003951 -0.000008162 13 1 0.000029270 0.000035603 0.000224683 14 1 0.000054657 -0.000111530 0.000170225 15 1 0.000029237 -0.000035829 0.000224528 16 1 0.000054700 0.000111243 0.000170253 17 16 -0.001501190 0.000000178 0.000183845 18 8 -0.003997790 0.000000771 0.000389432 19 8 0.000553379 0.000001562 -0.002997220 ------------------------------------------------------------------- Cartesian Forces: Max 0.003997790 RMS 0.000919859 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 = 0.003628019 at pt 36 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.28251 # 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 0.692982 -0.712600 -0.405000 2 6 0 0.693123 0.712899 -0.404265 3 6 0 1.856909 1.413595 -0.111998 4 6 0 3.018071 0.696911 0.219709 5 6 0 3.017924 -0.697715 0.219024 6 6 0 1.856619 -1.413827 -0.113412 7 6 0 -0.668424 -1.313494 -0.546602 8 6 0 -0.668171 1.314207 -0.545194 9 1 0 1.863890 2.501674 -0.106962 10 1 0 3.922337 1.240631 0.491264 11 1 0 3.922073 -1.241892 0.490054 12 1 0 1.863375 -2.501913 -0.109463 13 1 0 -0.770185 -2.275497 -0.012412 14 1 0 -0.921403 -1.554470 -1.595682 15 1 0 -0.769732 2.275649 -0.009956 16 1 0 -0.921124 1.556372 -1.594005 17 16 0 -1.671648 0.000085 0.137488 18 8 0 -1.527829 -0.000709 1.575717 19 8 0 -2.998339 0.000523 -0.430141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425500 0.000000 3 C 2.441574 1.389530 0.000000 4 C 2.789806 2.407277 1.404266 0.000000 5 C 2.407277 2.789807 2.432110 1.394625 0.000000 6 C 1.389529 2.441574 2.827422 2.432109 1.404266 7 C 1.494842 2.445473 3.742085 4.268396 3.815040 8 C 2.445473 1.494842 2.563896 3.815037 4.268390 9 H 3.433863 2.158425 1.088114 2.167030 3.416746 10 H 3.879064 3.392388 2.158665 1.089528 2.156215 11 H 3.392388 3.879064 3.417452 2.156215 1.089528 12 H 2.158425 3.433863 3.915514 3.416745 2.167030 13 H 2.176609 3.350422 4.530004 4.820785 4.110077 14 H 2.175479 3.027727 4.327788 4.887107 4.421028 15 H 3.350407 2.176606 2.766369 4.110063 4.820754 16 H 3.027757 2.175482 3.151856 4.421028 4.887134 17 S 2.528575 2.528585 3.809326 4.741918 4.741905 18 O 3.059743 3.059770 4.037956 4.794855 4.794821 19 O 3.759658 3.759659 5.066697 6.091342 6.091336 6 7 8 9 10 6 C 0.000000 7 C 2.563896 0.000000 8 C 3.742080 2.627701 0.000000 9 H 3.915513 4.600153 2.830805 0.000000 10 H 3.417452 5.354980 4.706636 2.487028 0.000000 11 H 2.158665 4.706638 5.354971 4.313564 2.482524 12 H 1.088114 2.830801 4.600147 5.003588 4.313564 13 H 2.766364 1.105063 3.630459 5.456066 5.885288 14 H 3.151874 1.105729 3.065446 5.140666 5.969066 15 H 4.529973 3.630454 1.105063 2.645083 4.830942 16 H 4.327828 3.065459 1.105728 3.295633 5.282722 17 S 3.809300 1.788834 1.788836 4.337941 5.740800 18 O 4.037888 2.639360 2.639371 4.538401 5.693968 19 O 5.066686 2.677444 2.677440 5.477359 7.091023 11 12 13 14 15 11 H 0.000000 12 H 2.487029 0.000000 13 H 4.830952 2.645056 0.000000 14 H 5.282732 3.295676 1.746279 0.000000 15 H 5.885248 5.456029 4.551147 4.148173 0.000000 16 H 5.969099 5.140717 4.148185 3.110843 1.746279 17 S 5.740777 4.337898 2.452219 2.446096 2.452220 18 O 5.693912 4.538294 2.875906 3.583252 2.875913 19 O 7.091012 5.477342 3.212387 2.844319 3.212388 16 17 18 19 16 H 0.000000 17 S 2.446096 0.000000 18 O 3.583257 1.445402 0.000000 19 O 2.844304 1.443022 2.487141 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570322 0.7256699 0.6484795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7675859653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000375 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) = -0.915483411374E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230309 0.000002656 0.001274753 2 6 0.000230204 -0.000004247 0.001274877 3 6 0.000584730 -0.000045915 -0.000119200 4 6 0.001058857 0.000011959 -0.001801219 5 6 0.001059159 -0.000010279 -0.001801910 6 6 0.000585163 0.000045853 -0.000120132 7 6 0.000258991 -0.000170932 0.001714367 8 6 0.000258992 0.000168773 0.001713956 9 1 0.000048375 -0.000003877 -0.000009565 10 1 0.000108138 -0.000004630 -0.000270858 11 1 0.000108176 0.000004906 -0.000270974 12 1 0.000048442 0.000003872 -0.000009708 13 1 0.000029271 0.000036243 0.000220355 14 1 0.000051889 -0.000109279 0.000168382 15 1 0.000029241 -0.000036465 0.000220212 16 1 0.000051930 0.000109007 0.000168416 17 16 -0.001429685 0.000000153 0.000198232 18 8 -0.003904833 0.000000746 0.000358838 19 8 0.000592651 0.000001458 -0.002908821 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904833 RMS 0.000893557 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 = 0.003717278 at pt 36 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.52692 # 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 0.694197 -0.712526 -0.397721 2 6 0 0.694337 0.712816 -0.396986 3 6 0 1.860210 1.413452 -0.112736 4 6 0 3.024150 0.696914 0.209375 5 6 0 3.024005 -0.697708 0.208685 6 6 0 1.859922 -1.413685 -0.114156 7 6 0 -0.666885 -1.314456 -0.536684 8 6 0 -0.666632 1.315156 -0.535278 9 1 0 1.867169 2.501541 -0.107676 10 1 0 3.930701 1.240686 0.473082 11 1 0 3.930440 -1.241930 0.471864 12 1 0 1.866659 -2.501780 -0.110187 13 1 0 -0.768165 -2.273550 0.003073 14 1 0 -0.918018 -1.562179 -1.584775 15 1 0 -0.767715 2.273685 0.005520 16 1 0 -0.917736 1.564063 -1.583095 17 16 0 -1.674641 0.000086 0.137898 18 8 0 -1.544703 -0.000706 1.577407 19 8 0 -2.995841 0.000529 -0.442773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425343 0.000000 3 C 2.441431 1.389585 0.000000 4 C 2.789941 2.407479 1.404257 0.000000 5 C 2.407479 2.789941 2.432021 1.394622 0.000000 6 C 1.389585 2.441431 2.827137 2.432021 1.404257 7 C 1.494716 2.445869 3.742649 4.269187 3.815577 8 C 2.445869 1.494716 2.563813 3.815574 4.269181 9 H 3.433689 2.158419 1.088124 2.166981 3.416658 10 H 3.879213 3.392597 2.158694 1.089524 2.156241 11 H 3.392597 3.879213 3.417405 2.156241 1.089524 12 H 2.158419 3.433689 3.915238 3.416658 2.166981 13 H 2.176220 3.349230 4.529431 4.821605 4.111704 14 H 2.174913 3.030864 4.328953 4.884994 4.416261 15 H 3.349216 2.176217 2.767666 4.111691 4.821576 16 H 3.030891 2.174915 3.146685 4.416261 4.885019 17 S 2.531027 2.531036 3.815179 4.750718 4.750706 18 O 3.069282 3.069306 4.055842 4.820021 4.819990 19 O 3.758572 3.758573 5.068186 6.095125 6.095120 6 7 8 9 10 6 C 0.000000 7 C 2.563812 0.000000 8 C 3.742645 2.629613 0.000000 9 H 3.915238 4.600795 2.830283 0.000000 10 H 3.417405 5.355948 4.707208 2.487006 0.000000 11 H 2.158694 4.707210 5.355940 4.313529 2.482616 12 H 1.088124 2.830280 4.600790 5.003322 4.313528 13 H 2.767662 1.105195 3.630281 5.455158 5.886434 14 H 3.146701 1.105861 3.073060 5.143240 5.966649 15 H 4.529403 3.630277 1.105196 2.647139 4.833302 16 H 4.328989 3.073072 1.105861 3.288073 5.276341 17 S 3.815156 1.788478 1.788479 4.343041 5.750765 18 O 4.055781 2.639296 2.639307 4.554296 5.721943 19 O 5.068178 2.676199 2.676195 5.478707 7.096039 11 12 13 14 15 11 H 0.000000 12 H 2.487006 0.000000 13 H 4.833311 2.647115 0.000000 14 H 5.276350 3.288113 1.746358 0.000000 15 H 5.886398 5.455124 4.547235 4.155175 0.000000 16 H 5.966679 5.143286 4.155186 3.126242 1.746358 17 S 5.750745 4.343004 2.451386 2.445557 2.451386 18 O 5.721892 4.554200 2.871821 3.581945 2.871828 19 O 7.096030 5.478693 3.214460 2.839643 3.214460 16 17 18 19 16 H 0.000000 17 S 2.445557 0.000000 18 O 3.581949 1.445362 0.000000 19 O 2.839629 1.443174 2.487355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604162 0.7237204 0.6465603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6608277616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.919995204795E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=6.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.19D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.59D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226832 0.000002797 0.001225946 2 6 0.000226741 -0.000004304 0.001226062 3 6 0.000561618 -0.000045018 -0.000127377 4 6 0.001002030 0.000012143 -0.001744641 5 6 0.001002293 -0.000010521 -0.001745272 6 6 0.000561991 0.000044978 -0.000128225 7 6 0.000252680 -0.000166267 0.001680046 8 6 0.000252684 0.000164190 0.001679695 9 1 0.000046530 -0.000003799 -0.000010762 10 1 0.000101367 -0.000004521 -0.000261448 11 1 0.000101399 0.000004786 -0.000261553 12 1 0.000046587 0.000003796 -0.000010893 13 1 0.000029168 0.000036918 0.000216122 14 1 0.000049328 -0.000107201 0.000166586 15 1 0.000029139 -0.000037135 0.000215991 16 1 0.000049366 0.000106941 0.000166626 17 16 -0.001361000 0.000000129 0.000207814 18 8 -0.003807173 0.000000721 0.000326384 19 8 0.000628421 0.000001368 -0.002821100 ------------------------------------------------------------------- Cartesian Forces: Max 0.003807173 RMS 0.000867494 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 = 0.003821965 at pt 36 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.77132 # 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 0.695427 -0.712450 -0.390509 2 6 0 0.695566 0.712731 -0.389773 3 6 0 1.863473 1.413309 -0.113538 4 6 0 3.030078 0.696919 0.199064 5 6 0 3.029934 -0.697704 0.198371 6 6 0 1.863187 -1.413542 -0.114963 7 6 0 -0.665339 -1.315420 -0.526676 8 6 0 -0.665086 1.316108 -0.525271 9 1 0 1.870415 2.501409 -0.108486 10 1 0 3.938820 1.240740 0.454995 11 1 0 3.938562 -1.241967 0.453770 12 1 0 1.869909 -2.501648 -0.111006 13 1 0 -0.766098 -2.271517 0.018736 14 1 0 -0.914712 -1.569983 -1.573688 15 1 0 -0.765650 2.271636 0.021174 16 1 0 -0.914427 1.571850 -1.572003 17 16 0 -1.677570 0.000086 0.138337 18 8 0 -1.561636 -0.000703 1.579004 19 8 0 -2.993119 0.000535 -0.455394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425181 0.000000 3 C 2.441289 1.389648 0.000000 4 C 2.790074 2.407680 1.404244 0.000000 5 C 2.407680 2.790074 2.431932 1.394623 0.000000 6 C 1.389647 2.441290 2.826851 2.431932 1.404244 7 C 1.494589 2.446263 3.743198 4.269931 3.816059 8 C 2.446263 1.494590 2.563705 3.816057 4.269926 9 H 3.433514 2.158416 1.088134 2.166930 3.416572 10 H 3.879359 3.392804 2.158721 1.089521 2.156269 11 H 3.392804 3.879359 3.417356 2.156269 1.089521 12 H 2.158416 3.433514 3.914963 3.416572 2.166930 13 H 2.175828 3.347996 4.528806 4.822352 4.113273 14 H 2.174355 3.034045 4.330170 4.882915 4.411495 15 H 3.347983 2.175825 2.768963 4.113262 4.822326 16 H 3.034070 2.174358 3.141493 4.411496 4.882938 17 S 2.533476 2.533484 3.820946 4.759329 4.759318 18 O 3.078945 3.078967 4.073758 4.845075 4.845047 19 O 3.757383 3.757383 5.069446 6.098538 6.098534 6 7 8 9 10 6 C 0.000000 7 C 2.563704 0.000000 8 C 3.743194 2.631528 0.000000 9 H 3.914963 4.601425 2.829737 0.000000 10 H 3.417356 5.356857 4.707712 2.486985 0.000000 11 H 2.158721 4.707714 5.356850 4.313493 2.482707 12 H 1.088134 2.829735 4.601420 5.003057 4.313493 13 H 2.768960 1.105327 3.630041 5.454192 5.887489 14 H 3.141508 1.105994 3.080748 5.145870 5.964268 15 H 4.528780 3.630037 1.105328 2.649235 4.835595 16 H 4.330204 3.080759 1.105994 3.280443 5.269949 17 S 3.820925 1.788130 1.788131 4.348073 5.760498 18 O 4.073703 2.639264 2.639274 4.570248 5.749748 19 O 5.069439 2.674954 2.674949 5.479843 7.100612 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 4.835603 2.649213 0.000000 14 H 5.269957 3.280480 1.746439 0.000000 15 H 5.887457 5.454161 4.543153 4.162191 0.000000 16 H 5.964295 5.145913 4.162201 3.141833 1.746439 17 S 5.760480 4.348040 2.450564 2.445015 2.450564 18 O 5.749701 4.570160 2.867736 3.580589 2.867743 19 O 7.100605 5.479832 3.216619 2.834940 3.216618 16 17 18 19 16 H 0.000000 17 S 2.445014 0.000000 18 O 3.580594 1.445325 0.000000 19 O 2.834927 1.443324 2.487553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4636721 0.7218098 0.6446841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5558196637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924375483986E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.16D-08 Max=9.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222653 0.000002744 0.001179739 2 6 0.000222570 -0.000004175 0.001179851 3 6 0.000538322 -0.000044130 -0.000133547 4 6 0.000947568 0.000012220 -0.001689892 5 6 0.000947796 -0.000010651 -0.001690462 6 6 0.000538644 0.000044107 -0.000134316 7 6 0.000246034 -0.000162017 0.001645639 8 6 0.000246039 0.000160016 0.001645342 9 1 0.000044642 -0.000003723 -0.000011663 10 1 0.000094911 -0.000004429 -0.000252456 11 1 0.000094938 0.000004683 -0.000252550 12 1 0.000044691 0.000003722 -0.000011782 13 1 0.000028973 0.000037603 0.000211889 14 1 0.000046947 -0.000105185 0.000164782 15 1 0.000028946 -0.000037815 0.000211768 16 1 0.000046983 0.000104937 0.000164827 17 16 -0.001295004 0.000000109 0.000213826 18 8 -0.003706501 0.000000695 0.000292957 19 8 0.000660848 0.000001290 -0.002733950 ------------------------------------------------------------------- Cartesian Forces: Max 0.003706501 RMS 0.000841715 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 = 0.003940365 at pt 48 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.01573 # 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 0.696667 -0.712371 -0.383355 2 6 0 0.696806 0.712644 -0.382619 3 6 0 1.866693 1.413166 -0.114397 4 6 0 3.035855 0.696926 0.188772 5 6 0 3.035712 -0.697702 0.188076 6 6 0 1.866409 -1.413399 -0.115826 7 6 0 -0.663787 -1.316386 -0.516576 8 6 0 -0.663534 1.317063 -0.515173 9 1 0 1.873622 2.501276 -0.109378 10 1 0 3.946702 1.240794 0.436992 11 1 0 3.946446 -1.242003 0.435760 12 1 0 1.873119 -2.501515 -0.111907 13 1 0 -0.763989 -2.269396 0.034580 14 1 0 -0.911478 -1.577888 -1.562417 15 1 0 -0.763542 2.269498 0.037009 16 1 0 -0.911190 1.579738 -1.560729 17 16 0 -1.680437 0.000086 0.138799 18 8 0 -1.578615 -0.000700 1.580499 19 8 0 -2.990173 0.000541 -0.467999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425016 0.000000 3 C 2.441149 1.389715 0.000000 4 C 2.790206 2.407879 1.404226 0.000000 5 C 2.407879 2.790206 2.431843 1.394628 0.000000 6 C 1.389715 2.441149 2.826566 2.431842 1.404226 7 C 1.494462 2.446656 3.743733 4.270632 3.816491 8 C 2.446656 1.494462 2.563573 3.816489 4.270627 9 H 3.433339 2.158416 1.088144 2.166877 3.416488 10 H 3.879504 3.393011 2.158745 1.089517 2.156299 11 H 3.393011 3.879504 3.417304 2.156299 1.089517 12 H 2.158415 3.433339 3.914687 3.416488 2.166877 13 H 2.175433 3.346721 4.528128 4.823034 4.114792 14 H 2.173807 3.037275 4.331443 4.880869 4.406730 15 H 3.346709 2.175430 2.770264 4.114782 4.823010 16 H 3.037297 2.173809 3.136280 4.406730 4.880890 17 S 2.535915 2.535922 3.826621 4.767755 4.767746 18 O 3.088707 3.088727 4.091679 4.870002 4.869976 19 O 3.756088 3.756088 5.070473 6.101583 6.101580 6 7 8 9 10 6 C 0.000000 7 C 2.563573 0.000000 8 C 3.743729 2.633449 0.000000 9 H 3.914687 4.602043 2.829168 0.000000 10 H 3.417304 5.357712 4.708154 2.486966 0.000000 11 H 2.158745 4.708156 5.357706 4.313457 2.482797 12 H 1.088144 2.829166 4.602039 5.002792 4.313457 13 H 2.770261 1.105459 3.629739 5.453166 5.888461 14 H 3.136294 1.106127 3.088517 5.148561 5.961922 15 H 4.528104 3.629735 1.105459 2.651373 4.837831 16 H 4.331474 3.088527 1.106127 3.272740 5.263543 17 S 3.826603 1.787790 1.787791 4.353030 5.770005 18 O 4.091629 2.639255 2.639264 4.586230 5.777373 19 O 5.070468 2.673711 2.673706 5.480765 7.104750 11 12 13 14 15 11 H 0.000000 12 H 2.486966 0.000000 13 H 4.837839 2.651353 0.000000 14 H 5.263550 3.272773 1.746521 0.000000 15 H 5.888432 5.453138 4.538894 4.169224 0.000000 16 H 5.961947 5.148600 4.169233 3.157626 1.746521 17 S 5.769990 4.353001 2.449752 2.444471 2.449752 18 O 5.777332 4.586151 2.863645 3.579178 2.863652 19 O 7.104744 5.480757 3.218865 2.830224 3.218864 16 17 18 19 16 H 0.000000 17 S 2.444470 0.000000 18 O 3.579183 1.445291 0.000000 19 O 2.830211 1.443473 2.487738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668075 0.7199389 0.6428506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4526650766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.928626226049E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.13D-08 Max=9.42D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217913 0.000002647 0.001135724 2 6 0.000217840 -0.000004008 0.001135829 3 6 0.000515194 -0.000043251 -0.000138056 4 6 0.000895310 0.000012319 -0.001636733 5 6 0.000895507 -0.000010799 -0.001637249 6 6 0.000515472 0.000043243 -0.000138750 7 6 0.000239169 -0.000157961 0.001610987 8 6 0.000239175 0.000156030 0.001610738 9 1 0.000042740 -0.000003649 -0.000012329 10 1 0.000088751 -0.000004350 -0.000243824 11 1 0.000088774 0.000004595 -0.000243908 12 1 0.000042782 0.000003649 -0.000012436 13 1 0.000028699 0.000038283 0.000207605 14 1 0.000044722 -0.000103170 0.000162937 15 1 0.000028674 -0.000038492 0.000207492 16 1 0.000044757 0.000102932 0.000162986 17 16 -0.001231576 0.000000090 0.000217151 18 8 -0.003604003 0.000000669 0.000259205 19 8 0.000690100 0.000001221 -0.002647368 ------------------------------------------------------------------- Cartesian Forces: Max 0.003604003 RMS 0.000816254 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 = 0.004072198 at pt 48 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.26014 # 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 0.697916 -0.712292 -0.376254 2 6 0 0.698054 0.712556 -0.375517 3 6 0 1.869867 1.413024 -0.115306 4 6 0 3.041484 0.696935 0.178497 5 6 0 3.041343 -0.697701 0.177798 6 6 0 1.869585 -1.413257 -0.116739 7 6 0 -0.662231 -1.317357 -0.506387 8 6 0 -0.661978 1.318021 -0.504985 9 1 0 1.876783 2.501143 -0.110340 10 1 0 3.954352 1.240847 0.419062 11 1 0 3.954099 -1.242038 0.417824 12 1 0 1.876284 -2.501383 -0.112877 13 1 0 -0.761840 -2.267184 0.050604 14 1 0 -0.908312 -1.585896 -1.550965 15 1 0 -0.761395 2.267269 0.053026 16 1 0 -0.908021 1.587728 -1.549271 17 16 0 -1.683241 0.000086 0.139281 18 8 0 -1.595627 -0.000697 1.581884 19 8 0 -2.987006 0.000547 -0.480584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424848 0.000000 3 C 2.441010 1.389788 0.000000 4 C 2.790337 2.408078 1.404204 0.000000 5 C 2.408078 2.790337 2.431753 1.394636 0.000000 6 C 1.389787 2.441010 2.826281 2.431753 1.404204 7 C 1.494335 2.447049 3.744255 4.271293 3.816876 8 C 2.447049 1.494335 2.563419 3.816874 4.271289 9 H 3.433162 2.158418 1.088153 2.166823 3.416406 10 H 3.879647 3.393217 2.158767 1.089514 2.156331 11 H 3.393217 3.879646 3.417251 2.156331 1.089514 12 H 2.158417 3.433162 3.914412 3.416406 2.166823 13 H 2.175037 3.345403 4.527398 4.823654 4.116267 14 H 2.173268 3.040554 4.332772 4.878857 4.401963 15 H 3.345392 2.175034 2.771572 4.116258 4.823632 16 H 3.040574 2.173271 3.131045 4.401964 4.878876 17 S 2.538339 2.538346 3.832203 4.775999 4.775990 18 O 3.098549 3.098568 4.109587 4.894791 4.894768 19 O 3.754687 3.754686 5.071266 6.104264 6.104262 6 7 8 9 10 6 C 0.000000 7 C 2.563419 0.000000 8 C 3.744252 2.635378 0.000000 9 H 3.914412 4.602651 2.828574 0.000000 10 H 3.417251 5.358517 4.708538 2.486948 0.000000 11 H 2.158767 4.708539 5.358512 4.313422 2.482885 12 H 1.088153 2.828573 4.602647 5.002527 4.313422 13 H 2.771569 1.105591 3.629372 5.452081 5.889356 14 H 3.131057 1.106260 3.096366 5.151315 5.959613 15 H 4.527377 3.629369 1.105591 2.653558 4.840020 16 H 4.332800 3.096375 1.106260 3.264963 5.257123 17 S 3.832187 1.787458 1.787459 4.357909 5.779293 18 O 4.109542 2.639260 2.639269 4.602224 5.804813 19 O 5.071262 2.672474 2.672469 5.481470 7.108458 11 12 13 14 15 11 H 0.000000 12 H 2.486948 0.000000 13 H 4.840027 2.653540 0.000000 14 H 5.257129 3.264994 1.746605 0.000000 15 H 5.889329 5.452055 4.534453 4.176272 0.000000 16 H 5.959636 5.151350 4.176280 3.173624 1.746605 17 S 5.779279 4.357883 2.448950 2.443928 2.448950 18 O 5.804776 4.602152 2.859542 3.577708 2.859549 19 O 7.108453 5.481464 3.221200 2.825506 3.221198 16 17 18 19 16 H 0.000000 17 S 2.443927 0.000000 18 O 3.577712 1.445261 0.000000 19 O 2.825494 1.443620 2.487914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698288 0.7181083 0.6410596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3514353052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.932749383242E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.09D-08 Max=8.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212788 0.000002490 0.001093586 2 6 0.000212723 -0.000003786 0.001093682 3 6 0.000492342 -0.000042380 -0.000141223 4 6 0.000845182 0.000012418 -0.001584963 5 6 0.000845353 -0.000010946 -0.001585428 6 6 0.000492581 0.000042387 -0.000141851 7 6 0.000232167 -0.000153973 0.001576034 8 6 0.000232174 0.000152108 0.001575825 9 1 0.000040841 -0.000003577 -0.000012805 10 1 0.000082870 -0.000004282 -0.000235500 11 1 0.000082889 0.000004518 -0.000235577 12 1 0.000040877 0.000003579 -0.000012902 13 1 0.000028359 0.000038948 0.000203241 14 1 0.000042635 -0.000101116 0.000161033 15 1 0.000028335 -0.000039153 0.000203137 16 1 0.000042668 0.000100888 0.000161085 17 16 -0.001170599 0.000000074 0.000218441 18 8 -0.003500523 0.000000641 0.000225597 19 8 0.000716338 0.000001161 -0.002561414 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500523 RMS 0.000791136 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004216570 at pt 48 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.50455 # 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 0.699170 -0.712211 -0.369201 2 6 0 0.699308 0.712467 -0.368463 3 6 0 1.872993 1.412881 -0.116259 4 6 0 3.046966 0.696946 0.168236 5 6 0 3.046826 -0.697702 0.167533 6 6 0 1.872712 -1.413115 -0.117697 7 6 0 -0.660672 -1.318331 -0.496109 8 6 0 -0.660419 1.318982 -0.494709 9 1 0 1.879897 2.501011 -0.111364 10 1 0 3.961777 1.240898 0.401196 11 1 0 3.961525 -1.242073 0.399952 12 1 0 1.879401 -2.501250 -0.113908 13 1 0 -0.759656 -2.264878 0.066806 14 1 0 -0.905211 -1.594006 -1.539329 15 1 0 -0.759212 2.264946 0.069220 16 1 0 -0.904917 1.595822 -1.537630 17 16 0 -1.685984 0.000086 0.139779 18 8 0 -1.612663 -0.000694 1.583152 19 8 0 -2.983621 0.000552 -0.493146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424677 0.000000 3 C 2.440872 1.389864 0.000000 4 C 2.790468 2.408274 1.404178 0.000000 5 C 2.408274 2.790467 2.431663 1.394648 0.000000 6 C 1.389864 2.440872 2.825996 2.431663 1.404178 7 C 1.494208 2.447443 3.744765 4.271917 3.817217 8 C 2.447443 1.494208 2.563243 3.817215 4.271914 9 H 3.432986 2.158422 1.088163 2.166767 3.416325 10 H 3.879787 3.393422 2.158786 1.089510 2.156363 11 H 3.393422 3.879787 3.417196 2.156364 1.089510 12 H 2.158421 3.432986 3.914138 3.416325 2.166767 13 H 2.174638 3.344042 4.526618 4.824216 4.117705 14 H 2.172740 3.043883 4.334156 4.876878 4.397196 15 H 3.344033 2.174636 2.772890 4.117697 4.824197 16 H 3.043901 2.172742 3.125787 4.397197 4.876895 17 S 2.540746 2.540751 3.837690 4.784062 4.784054 18 O 3.108457 3.108474 4.127468 4.919434 4.919414 19 O 3.753177 3.753176 5.071825 6.106584 6.106582 6 7 8 9 10 6 C 0.000000 7 C 2.563243 0.000000 8 C 3.744762 2.637313 0.000000 9 H 3.914138 4.603248 2.827959 0.000000 10 H 3.417195 5.359276 4.708868 2.486931 0.000000 11 H 2.158786 4.708870 5.359272 4.313386 2.482972 12 H 1.088163 2.827958 4.603246 5.002263 4.313386 13 H 2.772888 1.105723 3.628940 5.450935 5.890179 14 H 3.125798 1.106393 3.104296 5.154132 5.957339 15 H 4.526599 3.628936 1.105723 2.655793 4.842171 16 H 4.334182 3.104304 1.106393 3.257115 5.250688 17 S 3.837675 1.787132 1.787133 4.362707 5.788364 18 O 4.127427 2.639276 2.639284 4.618213 5.832062 19 O 5.071823 2.671245 2.671240 5.481958 7.111740 11 12 13 14 15 11 H 0.000000 12 H 2.486931 0.000000 13 H 4.842177 2.655777 0.000000 14 H 5.250694 3.257143 1.746690 0.000000 15 H 5.890155 5.450912 4.529825 4.183331 0.000000 16 H 5.957360 5.154164 4.183338 3.189828 1.746690 17 S 5.788352 4.362684 2.448157 2.443388 2.448158 18 O 5.832029 4.618149 2.855426 3.576174 2.855432 19 O 7.111737 5.481953 3.223622 2.820798 3.223620 16 17 18 19 16 H 0.000000 17 S 2.443387 0.000000 18 O 3.576178 1.445234 0.000000 19 O 2.820787 1.443764 2.488080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727411 0.7163181 0.6393104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2521789982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.936746895219E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.06D-08 Max=8.45D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207369 0.000002313 0.001053067 2 6 0.000207313 -0.000003550 0.001053162 3 6 0.000469900 -0.000041518 -0.000143294 4 6 0.000797079 0.000012522 -0.001534430 5 6 0.000797225 -0.000011093 -0.001534851 6 6 0.000470105 0.000041535 -0.000143854 7 6 0.000225087 -0.000149983 0.001540765 8 6 0.000225095 0.000148178 0.001540597 9 1 0.000038961 -0.000003506 -0.000013128 10 1 0.000077253 -0.000004222 -0.000227446 11 1 0.000077270 0.000004451 -0.000227512 12 1 0.000038992 0.000003509 -0.000013214 13 1 0.000027961 0.000039592 0.000198790 14 1 0.000040667 -0.000099003 0.000159062 15 1 0.000027939 -0.000039791 0.000198691 16 1 0.000040699 0.000098784 0.000159117 17 16 -0.001111960 0.000000063 0.000218184 18 8 -0.003396670 0.000000614 0.000192471 19 8 0.000739716 0.000001106 -0.002476176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003396670 RMS 0.000766381 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 = 0.004372993 at pt 48 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.74896 # 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 0.700428 -0.712129 -0.362192 2 6 0 0.700566 0.712377 -0.361453 3 6 0 1.876068 1.412740 -0.117254 4 6 0 3.052304 0.696957 0.157985 5 6 0 3.052165 -0.697704 0.157281 6 6 0 1.875789 -1.412973 -0.118695 7 6 0 -0.659112 -1.319307 -0.485743 8 6 0 -0.658858 1.319947 -0.484344 9 1 0 1.882960 2.500880 -0.112442 10 1 0 3.968979 1.240949 0.383388 11 1 0 3.968729 -1.242107 0.382139 12 1 0 1.882466 -2.501119 -0.114992 13 1 0 -0.757439 -2.262477 0.083183 14 1 0 -0.902170 -1.602216 -1.527512 15 1 0 -0.756997 2.262528 0.085590 16 1 0 -0.901874 1.604016 -1.525808 17 16 0 -1.688667 0.000087 0.140291 18 8 0 -1.629715 -0.000691 1.584299 19 8 0 -2.980017 0.000558 -0.505681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424505 0.000000 3 C 2.440736 1.389945 0.000000 4 C 2.790597 2.408470 1.404149 0.000000 5 C 2.408470 2.790597 2.431573 1.394662 0.000000 6 C 1.389945 2.440736 2.825713 2.431573 1.404149 7 C 1.494081 2.447838 3.745264 4.272507 3.817518 8 C 2.447838 1.494081 2.563048 3.817516 4.272504 9 H 3.432810 2.158427 1.088173 2.166710 3.416245 10 H 3.879926 3.393627 2.158803 1.089507 2.156397 11 H 3.393627 3.879926 3.417139 2.156397 1.089507 12 H 2.158427 3.432810 3.913865 3.416245 2.166710 13 H 2.174239 3.342639 4.525787 4.824727 4.119112 14 H 2.172222 3.047260 4.335596 4.874933 4.392429 15 H 3.342630 2.174237 2.774223 4.119105 4.824710 16 H 3.047277 2.172223 3.120508 4.392429 4.874948 17 S 2.543131 2.543136 3.843079 4.791946 4.791940 18 O 3.118419 3.118433 4.145308 4.943924 4.943906 19 O 3.751558 3.751557 5.072149 6.108545 6.108544 6 7 8 9 10 6 C 0.000000 7 C 2.563048 0.000000 8 C 3.745262 2.639254 0.000000 9 H 3.913865 4.603837 2.827323 0.000000 10 H 3.417139 5.359993 4.709148 2.486915 0.000000 11 H 2.158803 4.709150 5.359989 4.313350 2.483056 12 H 1.088173 2.827322 4.603835 5.001999 4.313350 13 H 2.774221 1.105855 3.628438 5.449729 5.890937 14 H 3.120518 1.106525 3.112304 5.157012 5.955100 15 H 4.525770 3.628435 1.105855 2.658082 4.844290 16 H 4.335619 3.112312 1.106525 3.249195 5.244240 17 S 3.843066 1.786814 1.786815 4.367421 5.797223 18 O 4.145272 2.639298 2.639305 4.634185 5.859115 19 O 5.072147 2.670027 2.670023 5.482226 7.114602 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 4.844295 2.658067 0.000000 14 H 5.244245 3.249221 1.746777 0.000000 15 H 5.890916 5.449708 4.525005 4.190396 0.000000 16 H 5.955119 5.157041 4.190403 3.206232 1.746777 17 S 5.797212 4.367401 2.447374 2.442851 2.447374 18 O 5.859085 4.634128 2.851296 3.574573 2.851302 19 O 7.114599 5.482223 3.226134 2.816110 3.226132 16 17 18 19 16 H 0.000000 17 S 2.442850 0.000000 18 O 3.574577 1.445211 0.000000 19 O 2.816099 1.443906 2.488239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755491 0.7145684 0.6376026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1549299211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.940620697093E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.03D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201806 0.000001996 0.001014002 2 6 0.000201757 -0.000003178 0.001014084 3 6 0.000447790 -0.000040664 -0.000144501 4 6 0.000750983 0.000012513 -0.001484994 5 6 0.000751111 -0.000011128 -0.001485373 6 6 0.000447968 0.000040692 -0.000145003 7 6 0.000217966 -0.000145938 0.001505208 8 6 0.000217976 0.000144194 0.001505071 9 1 0.000037109 -0.000003437 -0.000013330 10 1 0.000071887 -0.000004169 -0.000219629 11 1 0.000071901 0.000004390 -0.000219689 12 1 0.000037135 0.000003441 -0.000013408 13 1 0.000027518 0.000040208 0.000194247 14 1 0.000038806 -0.000096827 0.000157024 15 1 0.000027497 -0.000040404 0.000194156 16 1 0.000038835 0.000096616 0.000157082 17 16 -0.001055554 0.000000047 0.000216732 18 8 -0.003292882 0.000000588 0.000160066 19 8 0.000760391 0.000001058 -0.002391747 ------------------------------------------------------------------- Cartesian Forces: Max 0.003292882 RMS 0.000742000 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 = 0.004541824 at pt 48 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.99337 # 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 0.701688 -0.712046 -0.355224 2 6 0 0.701826 0.712286 -0.354485 3 6 0 1.879091 1.412599 -0.118285 4 6 0 3.057498 0.696971 0.147746 5 6 0 3.057360 -0.697708 0.147038 6 6 0 1.878813 -1.412832 -0.119730 7 6 0 -0.657550 -1.320286 -0.475292 8 6 0 -0.657296 1.320914 -0.473894 9 1 0 1.885970 2.500749 -0.113567 10 1 0 3.975963 1.240999 0.365633 11 1 0 3.975715 -1.242140 0.364379 12 1 0 1.885478 -2.500988 -0.116124 13 1 0 -0.755192 -2.259977 0.099732 14 1 0 -0.899187 -1.610525 -1.515514 15 1 0 -0.754751 2.260010 0.102133 16 1 0 -0.898889 1.612308 -1.513803 17 16 0 -1.691290 0.000087 0.140814 18 8 0 -1.646777 -0.000688 1.585320 19 8 0 -2.976198 0.000564 -0.518184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424332 0.000000 3 C 2.440601 1.390029 0.000000 4 C 2.790725 2.408664 1.404116 0.000000 5 C 2.408664 2.790725 2.431483 1.394678 0.000000 6 C 1.390029 2.440601 2.825432 2.431483 1.404116 7 C 1.493955 2.448233 3.745752 4.273065 3.817781 8 C 2.448233 1.493955 2.562835 3.817779 4.273062 9 H 3.432634 2.158435 1.088182 2.166652 3.416167 10 H 3.880064 3.393829 2.158818 1.089504 2.156432 11 H 3.393829 3.880063 3.417080 2.156432 1.089504 12 H 2.158434 3.432634 3.913593 3.416167 2.166652 13 H 2.173838 3.341191 4.524908 4.825189 4.120494 14 H 2.171713 3.050686 4.337091 4.873020 4.387662 15 H 3.341183 2.173836 2.775573 4.120487 4.825173 16 H 3.050700 2.171715 3.115208 4.387663 4.873035 17 S 2.545492 2.545497 3.848368 4.799654 4.799649 18 O 3.128423 3.128436 4.163099 4.968254 4.968238 19 O 3.749828 3.749827 5.072237 6.110150 6.110149 6 7 8 9 10 6 C 0.000000 7 C 2.562835 0.000000 8 C 3.745750 2.641200 0.000000 9 H 3.913593 4.604416 2.826668 0.000000 10 H 3.417080 5.360669 4.709382 2.486900 0.000000 11 H 2.158818 4.709384 5.360666 4.313315 2.483139 12 H 1.088182 2.826667 4.604414 5.001738 4.313315 13 H 2.775571 1.105986 3.627865 5.448462 5.891635 14 H 3.115217 1.106656 3.120387 5.159955 5.952898 15 H 4.524892 3.627862 1.105986 2.660430 4.846387 16 H 4.337112 3.120394 1.106656 3.241208 5.237779 17 S 3.848357 1.786502 1.786503 4.372049 5.805873 18 O 4.163067 2.639324 2.639330 4.650130 5.885969 19 O 5.072236 2.668822 2.668818 5.482273 7.117046 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 4.846391 2.660416 0.000000 14 H 5.237783 3.241231 1.746866 0.000000 15 H 5.891615 5.448444 4.519987 4.197461 0.000000 16 H 5.952915 5.159981 4.197467 3.222833 1.746866 17 S 5.805863 4.372031 2.446600 2.442318 2.446601 18 O 5.885942 4.650079 2.847153 3.572903 2.847159 19 O 7.117044 5.482271 3.228735 2.811449 3.228733 16 17 18 19 16 H 0.000000 17 S 2.442317 0.000000 18 O 3.572906 1.445192 0.000000 19 O 2.811439 1.444045 2.488391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782563 0.7128590 0.6359360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0597117380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944372723556E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.99D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196084 0.000001675 0.000976206 2 6 0.000196040 -0.000002806 0.000976284 3 6 0.000426213 -0.000039818 -0.000144973 4 6 0.000706745 0.000012525 -0.001436585 5 6 0.000706854 -0.000011180 -0.001436926 6 6 0.000426363 0.000039856 -0.000145417 7 6 0.000210839 -0.000141832 0.001469406 8 6 0.000210851 0.000140145 0.001469297 9 1 0.000035293 -0.000003368 -0.000013434 10 1 0.000066758 -0.000004122 -0.000212023 11 1 0.000066770 0.000004335 -0.000212076 12 1 0.000035315 0.000003373 -0.000013504 13 1 0.000027035 0.000040796 0.000189618 14 1 0.000037038 -0.000094582 0.000154921 15 1 0.000027015 -0.000040987 0.000189532 16 1 0.000037065 0.000094378 0.000154981 17 16 -0.001001303 0.000000037 0.000214350 18 8 -0.003189485 0.000000562 0.000128558 19 8 0.000778510 0.000001013 -0.002308217 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189485 RMS 0.000718005 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 = 0.004723556 at pt 48 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 11.23778 # 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 0.702950 -0.711963 -0.348295 2 6 0 0.703088 0.712195 -0.347556 3 6 0 1.882059 1.412460 -0.119351 4 6 0 3.062550 0.696985 0.137515 5 6 0 3.062412 -0.697712 0.136805 6 6 0 1.881783 -1.412692 -0.120799 7 6 0 -0.655988 -1.321266 -0.464757 8 6 0 -0.655734 1.321882 -0.463359 9 1 0 1.888924 2.500620 -0.114734 10 1 0 3.982732 1.241049 0.347927 11 1 0 3.982485 -1.242172 0.346668 12 1 0 1.888434 -2.500857 -0.117297 13 1 0 -0.752916 -2.257375 0.116449 14 1 0 -0.896261 -1.618929 -1.503334 15 1 0 -0.752476 2.257391 0.118842 16 1 0 -0.895959 1.620696 -1.501617 17 16 0 -1.693852 0.000087 0.141347 18 8 0 -1.663843 -0.000685 1.586211 19 8 0 -2.972163 0.000569 -0.530653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424158 0.000000 3 C 2.440468 1.390116 0.000000 4 C 2.790852 2.408856 1.404081 0.000000 5 C 2.408856 2.790852 2.431393 1.394697 0.000000 6 C 1.390116 2.440468 2.825152 2.431393 1.404081 7 C 1.493829 2.448629 3.746231 4.273592 3.818009 8 C 2.448629 1.493829 2.562605 3.818008 4.273590 9 H 3.432459 2.158443 1.088191 2.166593 3.416090 10 H 3.880199 3.394031 2.158832 1.089501 2.156468 11 H 3.394031 3.880199 3.417021 2.156468 1.089501 12 H 2.158443 3.432459 3.913323 3.416090 2.166593 13 H 2.173438 3.339700 4.523979 4.825605 4.121855 14 H 2.171215 3.054157 4.338639 4.871142 4.382897 15 H 3.339693 2.173436 2.776945 4.121849 4.825591 16 H 3.054171 2.171217 3.109889 4.382898 4.871155 17 S 2.547828 2.547831 3.853557 4.807187 4.807182 18 O 3.138461 3.138473 4.180831 4.992420 4.992406 19 O 3.747988 3.747986 5.072088 6.111399 6.111399 6 7 8 9 10 6 C 0.000000 7 C 2.562605 0.000000 8 C 3.746229 2.643148 0.000000 9 H 3.913323 4.604987 2.825995 0.000000 10 H 3.417021 5.361308 4.709573 2.486886 0.000000 11 H 2.158832 4.709575 5.361305 4.313279 2.483221 12 H 1.088191 2.825995 4.604985 5.001478 4.313279 13 H 2.776943 1.106117 3.627217 5.447135 5.892275 14 H 3.109897 1.106787 3.128541 5.162959 5.950731 15 H 4.523965 3.627215 1.106118 2.662840 4.848466 16 H 4.338658 3.128547 1.106787 3.233154 5.231307 17 S 3.853548 1.786196 1.786197 4.376589 5.814315 18 O 4.180803 2.639351 2.639357 4.666037 5.912618 19 O 5.072088 2.667632 2.667628 5.482099 7.119076 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 4.848470 2.662828 0.000000 14 H 5.231311 3.233175 1.746957 0.000000 15 H 5.892258 5.447119 4.514767 4.204520 0.000000 16 H 5.950747 5.162983 4.204525 3.239625 1.746957 17 S 5.814307 4.376573 2.445837 2.441790 2.445837 18 O 5.912595 4.665991 2.842998 3.571160 2.843004 19 O 7.119075 5.482098 3.231426 2.806822 3.231424 16 17 18 19 16 H 0.000000 17 S 2.441790 0.000000 18 O 3.571163 1.445176 0.000000 19 O 2.806813 1.444182 2.488537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4808662 0.7111900 0.6343100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9665428733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000323 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) = -0.948004911867E-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=7.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.96D-08 Max=7.03D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190277 0.000001307 0.000939576 2 6 0.000190240 -0.000002387 0.000939644 3 6 0.000405124 -0.000038979 -0.000144851 4 6 0.000664327 0.000012491 -0.001389116 5 6 0.000664422 -0.000011186 -0.001389421 6 6 0.000405254 0.000039025 -0.000145251 7 6 0.000203729 -0.000137667 0.001433393 8 6 0.000203742 0.000136033 0.001433309 9 1 0.000033518 -0.000003301 -0.000013459 10 1 0.000061859 -0.000004079 -0.000204611 11 1 0.000061869 0.000004284 -0.000204659 12 1 0.000033537 0.000003306 -0.000013522 13 1 0.000026521 0.000041351 0.000184908 14 1 0.000035358 -0.000092273 0.000152753 15 1 0.000026502 -0.000041538 0.000184826 16 1 0.000035385 0.000092076 0.000152815 17 16 -0.000949084 0.000000029 0.000211271 18 8 -0.003086726 0.000000536 0.000098104 19 8 0.000794145 0.000000972 -0.002225708 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086726 RMS 0.000694402 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 = 0.004916754 at pt 48 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 11.48219 # 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 0.704212 -0.711880 -0.341403 2 6 0 0.704349 0.712104 -0.340663 3 6 0 1.884973 1.412321 -0.120449 4 6 0 3.067460 0.697000 0.127293 5 6 0 3.067323 -0.697718 0.126581 6 6 0 1.884697 -1.412553 -0.121900 7 6 0 -0.654426 -1.322246 -0.454138 8 6 0 -0.654172 1.322850 -0.452742 9 1 0 1.891822 2.500491 -0.115940 10 1 0 3.989288 1.241097 0.330268 11 1 0 3.989042 -1.242203 0.329005 12 1 0 1.891333 -2.500728 -0.118508 13 1 0 -0.750614 -2.254671 0.133329 14 1 0 -0.893388 -1.627425 -1.490973 15 1 0 -0.750175 2.254669 0.135716 16 1 0 -0.893084 1.629176 -1.489250 17 16 0 -1.696355 0.000087 0.141888 18 8 0 -1.680909 -0.000683 1.586969 19 8 0 -2.967914 0.000575 -0.543084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423984 0.000000 3 C 2.440337 1.390205 0.000000 4 C 2.790978 2.409046 1.404043 0.000000 5 C 2.409046 2.790978 2.431304 1.394718 0.000000 6 C 1.390205 2.440337 2.824874 2.431304 1.404043 7 C 1.493704 2.449026 3.746699 4.274091 3.818204 8 C 2.449026 1.493704 2.562359 3.818203 4.274089 9 H 3.432284 2.158453 1.088201 2.166533 3.416015 10 H 3.880333 3.394231 2.158843 1.089498 2.156504 11 H 3.394231 3.880333 3.416960 2.156504 1.089498 12 H 2.158453 3.432284 3.913055 3.416015 2.166533 13 H 2.173037 3.338164 4.523002 4.825980 4.123201 14 H 2.170728 3.057674 4.340240 4.869297 4.378135 15 H 3.338157 2.173036 2.778341 4.123196 4.825968 16 H 3.057686 2.170729 3.104552 4.378136 4.869309 17 S 2.550135 2.550138 3.858645 4.814544 4.814540 18 O 3.148527 3.148538 4.198497 5.016416 5.016403 19 O 3.746034 3.746033 5.071702 6.112295 6.112295 6 7 8 9 10 6 C 0.000000 7 C 2.562359 0.000000 8 C 3.746698 2.645097 0.000000 9 H 3.913055 4.605548 2.825307 0.000000 10 H 3.416960 5.361912 4.709724 2.486873 0.000000 11 H 2.158843 4.709726 5.361909 4.313243 2.483301 12 H 1.088201 2.825306 4.605547 5.001219 4.313243 13 H 2.778339 1.106248 3.626491 5.445747 5.892864 14 H 3.104559 1.106916 3.136761 5.166023 5.948601 15 H 4.522990 3.626489 1.106248 2.665316 4.850535 16 H 4.340257 3.136767 1.106916 3.225038 5.224826 17 S 3.858636 1.785898 1.785898 4.381040 5.822553 18 O 4.198472 2.639379 2.639384 4.681899 5.939061 19 O 5.071702 2.666457 2.666454 5.481703 7.120695 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 4.850538 2.665305 0.000000 14 H 5.224829 3.225057 1.747049 0.000000 15 H 5.892848 5.445732 4.509341 4.211565 0.000000 16 H 5.948616 5.166045 4.211570 3.256601 1.747049 17 S 5.822546 4.381026 2.445084 2.441268 2.445084 18 O 5.939041 4.681859 2.838835 3.569343 2.838840 19 O 7.120694 5.481703 3.234206 2.802238 3.234204 16 17 18 19 16 H 0.000000 17 S 2.441267 0.000000 18 O 3.569346 1.445164 0.000000 19 O 2.802229 1.444316 2.488676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4833815 0.7095612 0.6327243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8754346639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.951519202520E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.93D-08 Max=6.89D-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 0.000184393 0.000000926 0.000904001 2 6 0.000184361 -0.000001959 0.000904065 3 6 0.000384603 -0.000038149 -0.000144231 4 6 0.000623641 0.000012462 -0.001342550 5 6 0.000623720 -0.000011197 -0.001342827 6 6 0.000384715 0.000038202 -0.000144584 7 6 0.000196650 -0.000133425 0.001397229 8 6 0.000196661 0.000131845 0.001397167 9 1 0.000031786 -0.000003234 -0.000013419 10 1 0.000057179 -0.000004039 -0.000197373 11 1 0.000057187 0.000004237 -0.000197415 12 1 0.000031802 0.000003240 -0.000013475 13 1 0.000025981 0.000041873 0.000180124 14 1 0.000033756 -0.000089902 0.000150529 15 1 0.000025964 -0.000042056 0.000180047 16 1 0.000033781 0.000089712 0.000150592 17 16 -0.000898859 0.000000017 0.000207620 18 8 -0.002984793 0.000000513 0.000068766 19 8 0.000807471 0.000000934 -0.002144266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002984793 RMS 0.000671198 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 = 0.005124901 at pt 48 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 11.72660 # 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 0.705472 -0.711796 -0.334547 2 6 0 0.705609 0.712013 -0.333806 3 6 0 1.887830 1.412183 -0.121578 4 6 0 3.072229 0.697016 0.117079 5 6 0 3.072093 -0.697724 0.116365 6 6 0 1.887555 -1.412415 -0.123031 7 6 0 -0.652864 -1.323226 -0.443439 8 6 0 -0.652611 1.323818 -0.442043 9 1 0 1.894661 2.500363 -0.117181 10 1 0 3.995634 1.241145 0.312653 11 1 0 3.995390 -1.242234 0.311386 12 1 0 1.894174 -2.500600 -0.119754 13 1 0 -0.748287 -2.251860 0.150369 14 1 0 -0.890568 -1.636010 -1.478432 15 1 0 -0.747849 2.251840 0.152750 16 1 0 -0.890262 1.637744 -1.476702 17 16 0 -1.698799 0.000087 0.142437 18 8 0 -1.697971 -0.000680 1.587591 19 8 0 -2.963452 0.000580 -0.555474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423809 0.000000 3 C 2.440208 1.390297 0.000000 4 C 2.791103 2.409235 1.404002 0.000000 5 C 2.409235 2.791103 2.431215 1.394741 0.000000 6 C 1.390297 2.440208 2.824599 2.431215 1.404002 7 C 1.493580 2.449422 3.747158 4.274562 3.818369 8 C 2.449422 1.493580 2.562098 3.818367 4.274560 9 H 3.432111 2.158464 1.088210 2.166473 3.415941 10 H 3.880465 3.394429 2.158853 1.089496 2.156541 11 H 3.394429 3.880465 3.416898 2.156541 1.089496 12 H 2.158464 3.432111 3.912789 3.415941 2.166473 13 H 2.172638 3.336582 4.521978 4.826315 4.124535 14 H 2.170251 3.061235 4.341893 4.867487 4.373378 15 H 3.336576 2.172636 2.779764 4.124531 4.826304 16 H 3.061246 2.170252 3.099199 4.373379 4.867497 17 S 2.552412 2.552415 3.863629 4.821728 4.821725 18 O 3.158613 3.158622 4.216089 5.040237 5.040226 19 O 3.743967 3.743966 5.071078 6.112839 6.112839 6 7 8 9 10 6 C 0.000000 7 C 2.562098 0.000000 8 C 3.747156 2.647044 0.000000 9 H 3.912789 4.606101 2.824604 0.000000 10 H 3.416898 5.362481 4.709838 2.486860 0.000000 11 H 2.158853 4.709839 5.362479 4.313208 2.483379 12 H 1.088210 2.824603 4.606099 5.000963 4.313208 13 H 2.779762 1.106379 3.625683 5.444298 5.893403 14 H 3.099205 1.107045 3.145045 5.169147 5.946509 15 H 4.521967 3.625681 1.106379 2.667862 4.852598 16 H 4.341908 3.145050 1.107045 3.216862 5.218338 17 S 3.863622 1.785606 1.785606 4.385400 5.830588 18 O 4.216067 2.639405 2.639410 4.697708 5.965293 19 O 5.071078 2.665301 2.665298 5.481084 7.121904 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 4.852601 2.667852 0.000000 14 H 5.218341 3.216878 1.747143 0.000000 15 H 5.893389 5.444284 4.503702 4.218590 0.000000 16 H 5.946522 5.169166 4.218595 3.273755 1.747143 17 S 5.830582 4.385388 2.444341 2.440751 2.444341 18 O 5.965275 4.697673 2.834665 3.567451 2.834669 19 O 7.121903 5.481084 3.237076 2.797700 3.237074 16 17 18 19 16 H 0.000000 17 S 2.440751 0.000000 18 O 3.567453 1.445155 0.000000 19 O 2.797693 1.444447 2.488810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858049 0.7079724 0.6311786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7863979625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.954917540083E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178432 0.000000592 0.000869409 2 6 0.000178404 -0.000001583 0.000869469 3 6 0.000364718 -0.000037328 -0.000143184 4 6 0.000584597 0.000012483 -0.001296849 5 6 0.000584667 -0.000011255 -0.001297092 6 6 0.000364813 0.000037387 -0.000143494 7 6 0.000189626 -0.000129144 0.001360951 8 6 0.000189639 0.000127614 0.001360910 9 1 0.000030101 -0.000003168 -0.000013329 10 1 0.000052712 -0.000004001 -0.000190302 11 1 0.000052718 0.000004193 -0.000190338 12 1 0.000030115 0.000003174 -0.000013377 13 1 0.000025420 0.000042359 0.000175275 14 1 0.000032225 -0.000087471 0.000148249 15 1 0.000025403 -0.000042537 0.000175202 16 1 0.000032249 0.000087286 0.000148312 17 16 -0.000850560 0.000000012 0.000203531 18 8 -0.002883836 0.000000489 0.000040643 19 8 0.000818556 0.000000898 -0.002063987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883836 RMS 0.000648396 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 = 0.005346685 at pt 48 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 11.97101 # 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 0.706730 -0.711713 -0.327725 2 6 0 0.706867 0.711922 -0.326984 3 6 0 1.890630 1.412047 -0.122735 4 6 0 3.076858 0.697033 0.106873 5 6 0 3.076722 -0.697732 0.106158 6 6 0 1.890356 -1.412278 -0.124191 7 6 0 -0.651305 -1.324204 -0.432659 8 6 0 -0.651051 1.324784 -0.431263 9 1 0 1.897440 2.500236 -0.118454 10 1 0 4.001771 1.241191 0.295081 11 1 0 4.001528 -1.242263 0.293810 12 1 0 1.896954 -2.500472 -0.121032 13 1 0 -0.745936 -2.248941 0.167564 14 1 0 -0.887799 -1.644680 -1.465710 15 1 0 -0.745500 2.248903 0.169939 16 1 0 -0.887490 1.646399 -1.463973 17 16 0 -1.701183 0.000087 0.142992 18 8 0 -1.715023 -0.000677 1.588075 19 8 0 -2.958778 0.000585 -0.567820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423634 0.000000 3 C 2.440081 1.390391 0.000000 4 C 2.791227 2.409421 1.403960 0.000000 5 C 2.409421 2.791227 2.431126 1.394765 0.000000 6 C 1.390391 2.440081 2.824326 2.431126 1.403960 7 C 1.493458 2.449818 3.747607 4.275008 3.818504 8 C 2.449818 1.493457 2.561825 3.818503 4.275007 9 H 3.431938 2.158476 1.088219 2.166412 3.415868 10 H 3.880595 3.394626 2.158861 1.089493 2.156579 11 H 3.394626 3.880595 3.416836 2.156579 1.089493 12 H 2.158476 3.431938 3.912525 3.415868 2.166412 13 H 2.172239 3.334955 4.520906 4.826614 4.125862 14 H 2.169784 3.064838 4.343597 4.865711 4.368628 15 H 3.334950 2.172237 2.781217 4.125858 4.826604 16 H 3.064847 2.169785 3.093831 4.368628 4.865721 17 S 2.554658 2.554661 3.868509 4.828739 4.828736 18 O 3.168714 3.168722 4.233603 5.063880 5.063870 19 O 3.741786 3.741785 5.070215 6.113031 6.113031 6 7 8 9 10 6 C 0.000000 7 C 2.561825 0.000000 8 C 3.747606 2.648989 0.000000 9 H 3.912525 4.606644 2.823888 0.000000 10 H 3.416836 5.363019 4.709917 2.486849 0.000000 11 H 2.158861 4.709918 5.363017 4.313172 2.483455 12 H 1.088219 2.823888 4.606643 5.000709 4.313172 13 H 2.781215 1.106509 3.624791 5.442787 5.893896 14 H 3.093837 1.107172 3.153387 5.172329 5.944454 15 H 4.520896 3.624789 1.106509 2.670481 4.854661 16 H 4.343610 3.153391 1.107172 3.208628 5.211847 17 S 3.868503 1.785320 1.785321 4.389669 5.838421 18 O 4.233583 2.639430 2.639434 4.713459 5.991311 19 O 5.070215 2.664164 2.664161 5.480240 7.122706 11 12 13 14 15 11 H 0.000000 12 H 2.486849 0.000000 13 H 4.854663 2.670473 0.000000 14 H 5.211849 3.208643 1.747238 0.000000 15 H 5.893884 5.442775 4.497846 4.225588 0.000000 16 H 5.944466 5.172346 4.225592 3.291080 1.747238 17 S 5.838416 4.389659 2.443610 2.440241 2.443610 18 O 5.991295 4.713428 2.830490 3.565481 2.830494 19 O 7.122706 5.480241 3.240035 2.793217 3.240034 16 17 18 19 16 H 0.000000 17 S 2.440241 0.000000 18 O 3.565483 1.445149 0.000000 19 O 2.793210 1.444575 2.488938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881385 0.7064236 0.6296726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6994399000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000304 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) = -0.958201872243E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172505 0.000000145 0.000835764 2 6 0.000172480 -0.000001091 0.000835815 3 6 0.000345297 -0.000036515 -0.000141811 4 6 0.000547241 0.000012394 -0.001251957 5 6 0.000547300 -0.000011204 -0.001252177 6 6 0.000345377 0.000036578 -0.000142080 7 6 0.000182661 -0.000124810 0.001324607 8 6 0.000182676 0.000123328 0.001324581 9 1 0.000028466 -0.000003103 -0.000013197 10 1 0.000048448 -0.000003966 -0.000183389 11 1 0.000048453 0.000004151 -0.000183420 12 1 0.000028477 0.000003110 -0.000013240 13 1 0.000024841 0.000042810 0.000170368 14 1 0.000030762 -0.000084988 0.000145919 15 1 0.000024825 -0.000042984 0.000170298 16 1 0.000030784 0.000084809 0.000145982 17 16 -0.000804126 0.000000004 0.000199092 18 8 -0.002783973 0.000000468 0.000013769 19 8 0.000827506 0.000000863 -0.001984924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783973 RMS 0.000625999 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 = 0.005583693 at pt 48 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 12.21542 # 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 0.707985 -0.711629 -0.320936 2 6 0 0.708122 0.711831 -0.320195 3 6 0 1.893371 1.411912 -0.123920 4 6 0 3.081347 0.697051 0.096676 5 6 0 3.081211 -0.697740 0.095959 6 6 0 1.893097 -1.412143 -0.125378 7 6 0 -0.649747 -1.325180 -0.421801 8 6 0 -0.649493 1.325747 -0.420405 9 1 0 1.900158 2.500111 -0.119758 10 1 0 4.007703 1.241237 0.277551 11 1 0 4.007460 -1.242292 0.276277 12 1 0 1.899674 -2.500347 -0.122340 13 1 0 -0.743563 -2.245912 0.184910 14 1 0 -0.885080 -1.653433 -1.452808 15 1 0 -0.743128 2.245855 0.187279 16 1 0 -0.884770 1.655135 -1.451063 17 16 0 -1.703509 0.000087 0.143553 18 8 0 -1.732062 -0.000674 1.588418 19 8 0 -2.953891 0.000591 -0.580119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423460 0.000000 3 C 2.439956 1.390487 0.000000 4 C 2.791349 2.409606 1.403915 0.000000 5 C 2.409606 2.791349 2.431038 1.394791 0.000000 6 C 1.390487 2.439956 2.824056 2.431038 1.403915 7 C 1.493336 2.450213 3.748047 4.275430 3.818613 8 C 2.450213 1.493336 2.561539 3.818612 4.275428 9 H 3.431767 2.158489 1.088228 2.166351 3.415797 10 H 3.880723 3.394821 2.158867 1.089490 2.156616 11 H 3.394821 3.880723 3.416772 2.156616 1.089490 12 H 2.158489 3.431767 3.912264 3.415797 2.166351 13 H 2.171841 3.333281 4.519787 4.826878 4.127184 14 H 2.169328 3.068481 4.345351 4.863972 4.363886 15 H 3.333276 2.171840 2.782703 4.127180 4.826869 16 H 3.068489 2.169329 3.088451 4.363886 4.863980 17 S 2.556871 2.556874 3.873285 4.835577 4.835574 18 O 3.178824 3.178831 4.251031 5.087340 5.087331 19 O 3.739488 3.739487 5.069112 6.112873 6.112873 6 7 8 9 10 6 C 0.000000 7 C 2.561540 0.000000 8 C 3.748046 2.650928 0.000000 9 H 3.912264 4.607179 2.823161 0.000000 10 H 3.416772 5.363527 4.709964 2.486838 0.000000 11 H 2.158867 4.709964 5.363526 4.313136 2.483529 12 H 1.088228 2.823161 4.607178 5.000458 4.313136 13 H 2.782701 1.106638 3.623811 5.441215 5.894346 14 H 3.088456 1.107297 3.161783 5.175568 5.942439 15 H 4.519778 3.623809 1.106638 2.673178 4.856728 16 H 4.345363 3.161787 1.107297 3.200341 5.205354 17 S 3.873279 1.785041 1.785042 4.393844 5.846054 18 O 4.251014 2.639451 2.639455 4.729146 6.017111 19 O 5.069113 2.663046 2.663044 5.479173 7.123103 11 12 13 14 15 11 H 0.000000 12 H 2.486838 0.000000 13 H 4.856730 2.673171 0.000000 14 H 5.205356 3.200354 1.747335 0.000000 15 H 5.894335 5.441204 4.491768 4.232551 0.000000 16 H 5.942449 5.175583 4.232554 3.308569 1.747335 17 S 5.846049 4.393836 2.442891 2.439738 2.442891 18 O 6.017097 4.729118 2.826315 3.563432 2.826318 19 O 7.123103 5.479174 3.243084 2.788792 3.243083 16 17 18 19 16 H 0.000000 17 S 2.439738 0.000000 18 O 3.563434 1.445148 0.000000 19 O 2.788786 1.444700 2.489060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4903846 0.7049145 0.6282060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6145668305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.961374148844E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166554 -0.000000280 0.000803001 2 6 0.000166531 -0.000000626 0.000803049 3 6 0.000326496 -0.000035712 -0.000140131 4 6 0.000511447 0.000012329 -0.001207881 5 6 0.000511497 -0.000011176 -0.001208075 6 6 0.000326563 0.000035780 -0.000140366 7 6 0.000175771 -0.000120444 0.001288234 8 6 0.000175786 0.000119010 0.001288221 9 1 0.000026879 -0.000003038 -0.000013029 10 1 0.000044382 -0.000003931 -0.000176626 11 1 0.000044386 0.000004110 -0.000176653 12 1 0.000026890 0.000003046 -0.000013067 13 1 0.000024248 0.000043224 0.000165410 14 1 0.000029361 -0.000082456 0.000143541 15 1 0.000024232 -0.000043393 0.000165343 16 1 0.000029382 0.000082283 0.000143604 17 16 -0.000759506 -0.000000003 0.000194378 18 8 -0.002685302 0.000000448 -0.000011813 19 8 0.000834402 0.000000829 -0.001907137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002685302 RMS 0.000604008 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 = 0.005836670 at pt 48 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 12.45983 # 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 0.709235 -0.711546 -0.314181 2 6 0 0.709372 0.711740 -0.313440 3 6 0 1.896052 1.411779 -0.125130 4 6 0 3.085697 0.697070 0.086487 5 6 0 3.085562 -0.697749 0.085768 6 6 0 1.895779 -1.412009 -0.126591 7 6 0 -0.648191 -1.326152 -0.410866 8 6 0 -0.647937 1.326707 -0.409470 9 1 0 1.902815 2.499987 -0.121089 10 1 0 4.013429 1.241282 0.260063 11 1 0 4.013188 -1.242320 0.258786 12 1 0 1.902331 -2.500222 -0.123675 13 1 0 -0.741169 -2.242769 0.202404 14 1 0 -0.882411 -1.662264 -1.439725 15 1 0 -0.740736 2.242694 0.204768 16 1 0 -0.882098 1.663950 -1.437973 17 16 0 -1.705775 0.000087 0.144119 18 8 0 -1.749085 -0.000672 1.588618 19 8 0 -2.948794 0.000596 -0.592369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423287 0.000000 3 C 2.439833 1.390584 0.000000 4 C 2.791470 2.409788 1.403868 0.000000 5 C 2.409788 2.791470 2.430950 1.394819 0.000000 6 C 1.390584 2.439833 2.823789 2.430950 1.403868 7 C 1.493216 2.450607 3.748477 4.275828 3.818697 8 C 2.450607 1.493216 2.561243 3.818696 4.275827 9 H 3.431598 2.158502 1.088237 2.166289 3.415728 10 H 3.880850 3.395013 2.158873 1.089488 2.156654 11 H 3.395013 3.880850 3.416709 2.156654 1.089488 12 H 2.158502 3.431598 3.912006 3.415728 2.166289 13 H 2.171445 3.331559 4.518621 4.827110 4.128505 14 H 2.168883 3.072163 4.347155 4.862269 4.359155 15 H 3.331555 2.171444 2.784224 4.128502 4.827102 16 H 3.072171 2.168884 3.083061 4.359155 4.862277 17 S 2.559050 2.559051 3.877954 4.842242 4.842240 18 O 3.188938 3.188944 4.268369 5.110612 5.110605 19 O 3.737073 3.737072 5.067769 6.112365 6.112365 6 7 8 9 10 6 C 0.000000 7 C 2.561243 0.000000 8 C 3.748477 2.652859 0.000000 9 H 3.912006 4.607704 2.822425 0.000000 10 H 3.416709 5.364007 4.709980 2.486827 0.000000 11 H 2.158873 4.709981 5.364005 4.313101 2.483602 12 H 1.088237 2.822425 4.607704 5.000210 4.313101 13 H 2.784222 1.106766 3.622739 5.439580 5.894755 14 H 3.083065 1.107422 3.170229 5.178863 5.940464 15 H 4.518613 3.622738 1.106766 2.675956 4.858803 16 H 4.347166 3.170232 1.107422 3.192002 5.198862 17 S 3.877949 1.784769 1.784769 4.397926 5.853487 18 O 4.268354 2.639470 2.639473 4.744762 6.042688 19 O 5.067770 2.661950 2.661947 5.477880 7.123096 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 4.858805 2.675949 0.000000 14 H 5.198864 3.192014 1.747434 0.000000 15 H 5.894746 5.439571 4.485463 4.239472 0.000000 16 H 5.940473 5.178876 4.239475 3.326214 1.747434 17 S 5.853483 4.397919 2.442184 2.439242 2.442185 18 O 6.042676 4.744738 2.822142 3.561303 2.822145 19 O 7.123096 5.477881 3.246222 2.784431 3.246221 16 17 18 19 16 H 0.000000 17 S 2.439241 0.000000 18 O 3.561304 1.445149 0.000000 19 O 2.784426 1.444822 2.489178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925451 0.7034451 0.6267786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5317840469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964436320560E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160612 -0.000000713 0.000771093 2 6 0.000160595 -0.000000154 0.000771135 3 6 0.000308281 -0.000034917 -0.000138194 4 6 0.000477190 0.000012254 -0.001164601 5 6 0.000477233 -0.000011138 -0.001164773 6 6 0.000308339 0.000034990 -0.000138397 7 6 0.000168961 -0.000116053 0.001251867 8 6 0.000168975 0.000114666 0.001251867 9 1 0.000025344 -0.000002975 -0.000012833 10 1 0.000040508 -0.000003899 -0.000170008 11 1 0.000040511 0.000004071 -0.000170031 12 1 0.000025352 0.000002983 -0.000012866 13 1 0.000023642 0.000043598 0.000160408 14 1 0.000028021 -0.000079880 0.000141119 15 1 0.000023628 -0.000043762 0.000160343 16 1 0.000028041 0.000079712 0.000141182 17 16 -0.000716650 -0.000000008 0.000189447 18 8 -0.002587906 0.000000429 -0.000036082 19 8 0.000839323 0.000000797 -0.001830674 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587906 RMS 0.000582426 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 = 0.006106633 at pt 48 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 12.70424 # 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 0.710480 -0.711464 -0.307458 2 6 0 0.710617 0.711650 -0.306716 3 6 0 1.898672 1.411648 -0.126367 4 6 0 3.089908 0.697089 0.076307 5 6 0 3.089773 -0.697758 0.075587 6 6 0 1.898400 -1.411877 -0.127829 7 6 0 -0.646639 -1.327119 -0.399854 8 6 0 -0.646384 1.327662 -0.398459 9 1 0 1.905408 2.499865 -0.122448 10 1 0 4.018953 1.241326 0.242616 11 1 0 4.018712 -1.242347 0.241337 12 1 0 1.904926 -2.500099 -0.125037 13 1 0 -0.738755 -2.239510 0.220041 14 1 0 -0.879791 -1.671170 -1.426462 15 1 0 -0.738323 2.239417 0.222399 16 1 0 -0.879476 1.672840 -1.424702 17 16 0 -1.707982 0.000087 0.144689 18 8 0 -1.766088 -0.000669 1.588673 19 8 0 -2.943486 0.000602 -0.604565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423114 0.000000 3 C 2.439712 1.390683 0.000000 4 C 2.791589 2.409967 1.403820 0.000000 5 C 2.409967 2.791589 2.430864 1.394848 0.000000 6 C 1.390683 2.439712 2.823525 2.430864 1.403820 7 C 1.493097 2.450999 3.748899 4.276204 3.818757 8 C 2.450999 1.493097 2.560938 3.818757 4.276203 9 H 3.431430 2.158516 1.088245 2.166228 3.415660 10 H 3.880974 3.395204 2.158876 1.089485 2.156693 11 H 3.395204 3.880974 3.416644 2.156693 1.089485 12 H 2.158516 3.431430 3.911752 3.415660 2.166228 13 H 2.171051 3.329790 4.517408 4.827311 4.129829 14 H 2.168448 3.075883 4.349008 4.860604 4.354436 15 H 3.329786 2.171051 2.785782 4.129826 4.827304 16 H 3.075890 2.168449 3.077662 4.354437 4.860610 17 S 2.561192 2.561193 3.882516 4.848735 4.848733 18 O 3.199052 3.199058 4.285612 5.133694 5.133688 19 O 3.734539 3.734538 5.066184 6.111507 6.111507 6 7 8 9 10 6 C 0.000000 7 C 2.560938 0.000000 8 C 3.748898 2.654781 0.000000 9 H 3.911752 4.608221 2.821682 0.000000 10 H 3.416644 5.364459 4.709968 2.486818 0.000000 11 H 2.158876 4.709969 5.364458 4.313066 2.483673 12 H 1.088245 2.821682 4.608220 4.999964 4.313066 13 H 2.785781 1.106894 3.621573 5.437883 5.895126 14 H 3.077666 1.107544 3.178720 5.182212 5.938530 15 H 4.517401 3.621571 1.106894 2.678818 4.860891 16 H 4.349017 3.178723 1.107544 3.183616 5.192375 17 S 3.882512 1.784503 1.784504 4.401913 5.860721 18 O 4.285599 2.639484 2.639487 4.760304 6.068041 19 O 5.066185 2.660875 2.660873 5.476361 7.122687 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 4.860893 2.678812 0.000000 14 H 5.192376 3.183626 1.747534 0.000000 15 H 5.895118 5.437875 4.478928 4.246345 0.000000 16 H 5.938538 5.182223 4.246347 3.344010 1.747534 17 S 5.860717 4.401907 2.441490 2.438752 2.441491 18 O 6.068030 4.760283 2.817974 3.559092 2.817977 19 O 7.122687 5.476363 3.249449 2.780138 3.249448 16 17 18 19 16 H 0.000000 17 S 2.438752 0.000000 18 O 3.559093 1.445154 0.000000 19 O 2.780134 1.444940 2.489290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946219 0.7020152 0.6253901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4510959966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000285 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967390337126E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.49D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154697 -0.000001153 0.000740009 2 6 0.000154680 0.000000325 0.000740048 3 6 0.000290654 -0.000034135 -0.000136033 4 6 0.000444431 0.000012170 -0.001122107 5 6 0.000444465 -0.000011091 -0.001122257 6 6 0.000290703 0.000034209 -0.000136206 7 6 0.000162239 -0.000111650 0.001215540 8 6 0.000162253 0.000110308 0.001215550 9 1 0.000023860 -0.000002913 -0.000012613 10 1 0.000036819 -0.000003867 -0.000163532 11 1 0.000036822 0.000004033 -0.000163551 12 1 0.000023867 0.000002920 -0.000012641 13 1 0.000023028 0.000043933 0.000155367 14 1 0.000026738 -0.000077264 0.000138655 15 1 0.000023014 -0.000044092 0.000155305 16 1 0.000026757 0.000077101 0.000138717 17 16 -0.000675519 -0.000000012 0.000184344 18 8 -0.002491854 0.000000411 -0.000059022 19 8 0.000842346 0.000000766 -0.001755571 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491854 RMS 0.000561252 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 = 0.006394976 at pt 48 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 12.94865 # 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 0.711720 -0.711382 -0.300767 2 6 0 0.711856 0.711561 -0.300025 3 6 0 1.901231 1.411518 -0.127627 4 6 0 3.093980 0.697109 0.066136 5 6 0 3.093845 -0.697768 0.065414 6 6 0 1.900959 -1.411746 -0.129091 7 6 0 -0.645089 -1.328080 -0.388768 8 6 0 -0.644835 1.328611 -0.387372 9 1 0 1.907938 2.499744 -0.123831 10 1 0 4.024275 1.241369 0.225211 11 1 0 4.024034 -1.242373 0.223929 12 1 0 1.907456 -2.499977 -0.126424 13 1 0 -0.736322 -2.236134 0.237817 14 1 0 -0.877219 -1.680147 -1.413017 15 1 0 -0.735891 2.236021 0.240170 16 1 0 -0.876901 1.681801 -1.411249 17 16 0 -1.710130 0.000087 0.145263 18 8 0 -1.783067 -0.000667 1.588582 19 8 0 -2.937968 0.000607 -0.616707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422942 0.000000 3 C 2.439594 1.390782 0.000000 4 C 2.791707 2.410144 1.403771 0.000000 5 C 2.410144 2.791707 2.430778 1.394877 0.000000 6 C 1.390782 2.439594 2.823265 2.430778 1.403771 7 C 1.492980 2.451389 3.749311 4.276559 3.818796 8 C 2.451389 1.492980 2.560624 3.818795 4.276559 9 H 3.431264 2.158531 1.088254 2.166166 3.415593 10 H 3.881096 3.395392 2.158879 1.089483 2.156731 11 H 3.395392 3.881096 3.416580 2.156731 1.089483 12 H 2.158531 3.431264 3.911500 3.415593 2.166166 13 H 2.170660 3.327972 4.516148 4.827483 4.131158 14 H 2.168025 3.079639 4.350908 4.858977 4.349733 15 H 3.327968 2.170659 2.787381 4.131156 4.827477 16 H 3.079645 2.168026 3.072256 4.349733 4.858983 17 S 2.563296 2.563297 3.886970 4.855056 4.855055 18 O 3.209161 3.209166 4.302754 5.156580 5.156575 19 O 3.731885 3.731884 5.064358 6.110301 6.110302 6 7 8 9 10 6 C 0.000000 7 C 2.560624 0.000000 8 C 3.749311 2.656691 0.000000 9 H 3.911500 4.608728 2.820932 0.000000 10 H 3.416580 5.364885 4.709931 2.486809 0.000000 11 H 2.158879 4.709931 5.364884 4.313031 2.483742 12 H 1.088254 2.820932 4.608727 4.999722 4.313031 13 H 2.787380 1.107020 3.620308 5.436123 5.895461 14 H 3.072259 1.107665 3.187251 5.185614 5.936639 15 H 4.516142 3.620307 1.107021 2.681767 4.862996 16 H 4.350916 3.187254 1.107665 3.175186 5.185894 17 S 3.886967 1.784244 1.784245 4.405805 5.867757 18 O 4.302743 2.639495 2.639497 4.775765 6.093165 19 O 5.064359 2.659823 2.659821 5.474616 7.121877 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 4.862997 2.681762 0.000000 14 H 5.185896 3.175194 1.747635 0.000000 15 H 5.895454 5.436116 4.472156 4.253161 0.000000 16 H 5.936646 5.185624 4.253163 3.361949 1.747635 17 S 5.867754 4.405799 2.440810 2.438271 2.440810 18 O 6.093155 4.775747 2.813815 3.556798 2.813817 19 O 7.121878 5.474617 3.252763 2.775920 3.252762 16 17 18 19 16 H 0.000000 17 S 2.438270 0.000000 18 O 3.556799 1.445161 0.000000 19 O 2.775916 1.445055 2.489397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966169 0.7006246 0.6240402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3725065378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.970238145310E-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= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148819 -0.000001602 0.000709731 2 6 0.000148805 0.000000809 0.000709764 3 6 0.000273612 -0.000033362 -0.000133674 4 6 0.000413130 0.000012075 -0.001080392 5 6 0.000413160 -0.000011032 -0.001080526 6 6 0.000273652 0.000033440 -0.000133821 7 6 0.000155612 -0.000107243 0.001179282 8 6 0.000155627 0.000105946 0.001179302 9 1 0.000022428 -0.000002851 -0.000012372 10 1 0.000033312 -0.000003836 -0.000157194 11 1 0.000033314 0.000003996 -0.000157211 12 1 0.000022433 0.000002859 -0.000012396 13 1 0.000022405 0.000044227 0.000150296 14 1 0.000025509 -0.000074613 0.000136151 15 1 0.000022391 -0.000044381 0.000150235 16 1 0.000025527 0.000074455 0.000136212 17 16 -0.000636073 -0.000000017 0.000179107 18 8 -0.002397202 0.000000396 -0.000080628 19 8 0.000843540 0.000000734 -0.001681867 ------------------------------------------------------------------- Cartesian Forces: Max 0.002397202 RMS 0.000540486 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 = 0.006702767 at pt 48 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 13.19306 # 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 0.712952 -0.711300 -0.294107 2 6 0 0.713088 0.711472 -0.293365 3 6 0 1.903728 1.411390 -0.128912 4 6 0 3.097913 0.697129 0.055974 5 6 0 3.097779 -0.697779 0.055252 6 6 0 1.903456 -1.411618 -0.130377 7 6 0 -0.643543 -1.329034 -0.377608 8 6 0 -0.643289 1.329552 -0.376213 9 1 0 1.910403 2.499625 -0.125239 10 1 0 4.029396 1.241411 0.207846 11 1 0 4.029156 -1.242398 0.206562 12 1 0 1.909922 -2.499858 -0.127834 13 1 0 -0.733871 -2.232637 0.255728 14 1 0 -0.874694 -1.689192 -1.399392 15 1 0 -0.733441 2.232506 0.258075 16 1 0 -0.874374 1.690830 -1.397616 17 16 0 -1.712219 0.000087 0.145840 18 8 0 -1.800020 -0.000664 1.588342 19 8 0 -2.932241 0.000612 -0.628791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422772 0.000000 3 C 2.439477 1.390882 0.000000 4 C 2.791822 2.410318 1.403720 0.000000 5 C 2.410318 2.791822 2.430693 1.394909 0.000000 6 C 1.390882 2.439477 2.823008 2.430693 1.403720 7 C 1.492865 2.451777 3.749715 4.276895 3.818814 8 C 2.451777 1.492865 2.560302 3.818814 4.276894 9 H 3.431100 2.158546 1.088262 2.166105 3.415528 10 H 3.881216 3.395577 2.158880 1.089480 2.156769 11 H 3.395577 3.881216 3.416515 2.156770 1.089480 12 H 2.158546 3.431100 3.911253 3.415528 2.166105 13 H 2.170271 3.326104 4.514842 4.827629 4.132495 14 H 2.167613 3.083429 4.352856 4.857389 4.345046 15 H 3.326101 2.170271 2.789022 4.132493 4.827624 16 H 3.083434 2.167614 3.066846 4.345047 4.857394 17 S 2.565361 2.565363 3.891316 4.861206 4.861204 18 O 3.219261 3.219265 4.319792 5.179268 5.179263 19 O 3.729110 3.729109 5.062288 6.108748 6.108748 6 7 8 9 10 6 C 0.000000 7 C 2.560302 0.000000 8 C 3.749714 2.658587 0.000000 9 H 3.911253 4.609226 2.820177 0.000000 10 H 3.416515 5.365287 4.709870 2.486801 0.000000 11 H 2.158880 4.709870 5.365286 4.312997 2.483810 12 H 1.088262 2.820177 4.609225 4.999484 4.312997 13 H 2.789022 1.107146 3.618943 5.434301 5.895762 14 H 3.066849 1.107784 3.195819 5.189067 5.934791 15 H 4.514837 3.618941 1.107146 2.684808 4.865121 16 H 4.352863 3.195821 1.107784 3.166714 5.179425 17 S 3.891313 1.783992 1.783993 4.409600 5.874596 18 O 4.319782 2.639501 2.639503 4.791142 6.118055 19 O 5.062289 2.658794 2.658793 5.472644 7.120669 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 4.865122 2.684803 0.000000 14 H 5.179426 3.166721 1.747737 0.000000 15 H 5.895756 5.434294 4.465143 4.259913 0.000000 16 H 5.934797 5.189076 4.259915 3.380022 1.747737 17 S 5.874593 4.409595 2.440143 2.437797 2.440143 18 O 6.118048 4.791127 2.809668 3.554421 2.809671 19 O 7.120669 5.472645 3.256164 2.771780 3.256164 16 17 18 19 16 H 0.000000 17 S 2.437797 0.000000 18 O 3.554422 1.445172 0.000000 19 O 2.771776 1.445166 2.489499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985317 0.6992733 0.6227289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2960193903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.972981686510E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143000 -0.000002074 0.000680237 2 6 0.000142989 0.000001316 0.000680267 3 6 0.000257128 -0.000032597 -0.000131143 4 6 0.000383265 0.000011945 -0.001039454 5 6 0.000383288 -0.000010938 -0.001039572 6 6 0.000257163 0.000032677 -0.000131266 7 6 0.000149088 -0.000102844 0.001143125 8 6 0.000149102 0.000101591 0.001143151 9 1 0.000021044 -0.000002791 -0.000012112 10 1 0.000029985 -0.000003804 -0.000150992 11 1 0.000029986 0.000003958 -0.000151007 12 1 0.000021049 0.000002799 -0.000012133 13 1 0.000021775 0.000044478 0.000145196 14 1 0.000024336 -0.000071931 0.000133610 15 1 0.000021763 -0.000044628 0.000145138 16 1 0.000024353 0.000071777 0.000133670 17 16 -0.000598303 -0.000000020 0.000173755 18 8 -0.002304001 0.000000381 -0.000100893 19 8 0.000842990 0.000000704 -0.001609576 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304001 RMS 0.000520128 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 = 0.007031340 at pt 48 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 13.43747 # 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 0.714176 -0.711219 -0.287478 2 6 0 0.714313 0.711384 -0.286736 3 6 0 1.906161 1.411264 -0.130219 4 6 0 3.101709 0.697150 0.045822 5 6 0 3.101575 -0.697790 0.045099 6 6 0 1.905889 -1.411491 -0.131686 7 6 0 -0.642001 -1.329980 -0.366377 8 6 0 -0.641747 1.330486 -0.364981 9 1 0 1.912803 2.499508 -0.126670 10 1 0 4.034318 1.241453 0.190524 11 1 0 4.034078 -1.242422 0.189237 12 1 0 1.912322 -2.499740 -0.129267 13 1 0 -0.731402 -2.229017 0.273769 14 1 0 -0.872215 -1.698300 -1.385586 15 1 0 -0.730973 2.228867 0.276110 16 1 0 -0.871893 1.699922 -1.383801 17 16 0 -1.714249 0.000087 0.146420 18 8 0 -1.816941 -0.000661 1.587953 19 8 0 -2.926304 0.000618 -0.640815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422603 0.000000 3 C 2.439363 1.390982 0.000000 4 C 2.791936 2.410490 1.403669 0.000000 5 C 2.410490 2.791936 2.430609 1.394940 0.000000 6 C 1.390982 2.439363 2.822756 2.430609 1.403669 7 C 1.492751 2.452161 3.750109 4.277211 3.818814 8 C 2.452161 1.492751 2.559975 3.818813 4.277210 9 H 3.430938 2.158562 1.088270 2.166044 3.415465 10 H 3.881334 3.395760 2.158880 1.089478 2.156808 11 H 3.395760 3.881334 3.416451 2.156808 1.089478 12 H 2.158562 3.430938 3.911009 3.415465 2.166044 13 H 2.169886 3.324186 4.513490 4.827749 4.133843 14 H 2.167212 3.087251 4.354849 4.855841 4.340379 15 H 3.324184 2.169885 2.790709 4.133841 4.827744 16 H 3.087255 2.167213 3.061434 4.340379 4.855845 17 S 2.567387 2.567388 3.895551 4.867183 4.867182 18 O 3.229348 3.229352 4.336720 5.201753 5.201749 19 O 3.726212 3.726212 5.059975 6.106847 6.106847 6 7 8 9 10 6 C 0.000000 7 C 2.559975 0.000000 8 C 3.750109 2.660466 0.000000 9 H 3.911009 4.609714 2.819420 0.000000 10 H 3.416451 5.365665 4.709787 2.486793 0.000000 11 H 2.158880 4.709787 5.365664 4.312963 2.483875 12 H 1.088270 2.819420 4.609714 4.999249 4.312963 13 H 2.790708 1.107270 3.617472 5.432415 5.896031 14 H 3.061436 1.107902 3.204418 5.192571 5.932987 15 H 4.513486 3.617471 1.107270 2.687942 4.867269 16 H 4.354855 3.204420 1.107902 3.158204 5.172968 17 S 3.895549 1.783747 1.783747 4.413297 5.881237 18 O 4.336712 2.639503 2.639505 4.806430 6.142710 19 O 5.059976 2.657790 2.657788 5.470444 7.119063 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 4.867270 2.687938 0.000000 14 H 5.172969 3.158211 1.747841 0.000000 15 H 5.896025 5.432409 4.457885 4.266594 0.000000 16 H 5.932992 5.192579 4.266596 3.398223 1.747841 17 S 5.881235 4.413293 2.439490 2.437331 2.439490 18 O 6.142703 4.806417 2.805538 3.551960 2.805540 19 O 7.119063 5.470446 3.259652 2.767722 3.259652 16 17 18 19 16 H 0.000000 17 S 2.437331 0.000000 18 O 3.551960 1.445186 0.000000 19 O 2.767719 1.445274 2.489597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003681 0.6979612 0.6214559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2216369406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.975622894470E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137228 -0.000002528 0.000651517 2 6 0.000137218 0.000001803 0.000651541 3 6 0.000241260 -0.000031850 -0.000128448 4 6 0.000354767 0.000011835 -0.000999292 5 6 0.000354787 -0.000010864 -0.000999395 6 6 0.000241289 0.000031932 -0.000128552 7 6 0.000142665 -0.000098458 0.001107087 8 6 0.000142680 0.000097249 0.001107120 9 1 0.000019714 -0.000002731 -0.000011839 10 1 0.000026821 -0.000003775 -0.000144927 11 1 0.000026822 0.000003923 -0.000144939 12 1 0.000019718 0.000002739 -0.000011857 13 1 0.000021141 0.000044685 0.000140078 14 1 0.000023213 -0.000069221 0.000131032 15 1 0.000021129 -0.000044830 0.000140021 16 1 0.000023228 0.000069072 0.000131092 17 16 -0.000562102 -0.000000023 0.000168333 18 8 -0.002212299 0.000000367 -0.000119829 19 8 0.000840722 0.000000674 -0.001538743 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212299 RMS 0.000500173 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 = 0.007382896 at pt 48 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 13.68188 # 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 0.715392 -0.711140 -0.280879 2 6 0 0.715528 0.711297 -0.280137 3 6 0 1.908530 1.411140 -0.131549 4 6 0 3.105367 0.697171 0.035681 5 6 0 3.105233 -0.697802 0.034957 6 6 0 1.908259 -1.411366 -0.133017 7 6 0 -0.640464 -1.330916 -0.355074 8 6 0 -0.640209 1.331411 -0.353678 9 1 0 1.915137 2.499393 -0.128122 10 1 0 4.039042 1.241493 0.173242 11 1 0 4.038803 -1.242445 0.171954 12 1 0 1.914657 -2.499624 -0.130722 13 1 0 -0.728917 -2.225273 0.291936 14 1 0 -0.869783 -1.707468 -1.371599 15 1 0 -0.728490 2.225104 0.294272 16 1 0 -0.869459 1.709074 -1.369806 17 16 0 -1.716220 0.000087 0.147003 18 8 0 -1.833830 -0.000659 1.587412 19 8 0 -2.920160 0.000623 -0.652777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422437 0.000000 3 C 2.439252 1.391083 0.000000 4 C 2.792048 2.410658 1.403616 0.000000 5 C 2.410658 2.792048 2.430527 1.394973 0.000000 6 C 1.391083 2.439252 2.822507 2.430527 1.403616 7 C 1.492640 2.452543 3.750494 4.277509 3.818796 8 C 2.452543 1.492640 2.559642 3.818796 4.277508 9 H 3.430779 2.158578 1.088278 2.165984 3.415403 10 H 3.881449 3.395939 2.158879 1.089476 2.156846 11 H 3.395939 3.881449 3.416386 2.156846 1.089476 12 H 2.158578 3.430779 3.910769 3.415403 2.165984 13 H 2.169504 3.322218 4.512092 4.827845 4.135205 14 H 2.166823 3.091104 4.356887 4.854333 4.335733 15 H 3.322216 2.169503 2.792442 4.135203 4.827841 16 H 3.091108 2.166823 3.056021 4.335733 4.854337 17 S 2.569370 2.569371 3.899676 4.872989 4.872988 18 O 3.239418 3.239421 4.353534 5.224031 5.224028 19 O 3.723191 3.723190 5.057418 6.104599 6.104599 6 7 8 9 10 6 C 0.000000 7 C 2.559642 0.000000 8 C 3.750494 2.662327 0.000000 9 H 3.910769 4.610193 2.818661 0.000000 10 H 3.416386 5.366021 4.709684 2.486786 0.000000 11 H 2.158879 4.709684 5.366021 4.312930 2.483939 12 H 1.088279 2.818661 4.610192 4.999018 4.312930 13 H 2.792441 1.107393 3.615894 5.430465 5.896269 14 H 3.056024 1.108017 3.213044 5.196124 5.931228 15 H 4.512088 3.615893 1.107393 2.691173 4.869445 16 H 4.356893 3.213046 1.108017 3.149660 5.166528 17 S 3.899674 1.783508 1.783509 4.416897 5.887683 18 O 4.353527 2.639500 2.639502 4.821625 6.167125 19 O 5.057419 2.656810 2.656808 5.468017 7.117061 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 4.869446 2.691169 0.000000 14 H 5.166529 3.149666 1.747945 0.000000 15 H 5.896265 5.430460 4.450378 4.273197 0.000000 16 H 5.931233 5.196130 4.273199 3.416543 1.747945 17 S 5.887682 4.416894 2.438852 2.436873 2.438852 18 O 6.167119 4.821614 2.801428 3.549413 2.801430 19 O 7.117061 5.468018 3.263225 2.763752 3.263225 16 17 18 19 16 H 0.000000 17 S 2.436873 0.000000 18 O 3.549414 1.445203 0.000000 19 O 2.763749 1.445378 2.489691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021280 0.6966881 0.6202209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1493620672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.978163692727E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131523 -0.000002980 0.000623550 2 6 0.000131516 0.000002289 0.000623576 3 6 0.000225974 -0.000031117 -0.000125612 4 6 0.000327617 0.000011721 -0.000959904 5 6 0.000327633 -0.000010785 -0.000959993 6 6 0.000225997 0.000031199 -0.000125694 7 6 0.000136354 -0.000094097 0.001071197 8 6 0.000136367 0.000092930 0.001071235 9 1 0.000018434 -0.000002673 -0.000011553 10 1 0.000023821 -0.000003746 -0.000138995 11 1 0.000023822 0.000003888 -0.000139005 12 1 0.000018438 0.000002681 -0.000011567 13 1 0.000020502 0.000044847 0.000134944 14 1 0.000022138 -0.000066488 0.000128419 15 1 0.000020490 -0.000044987 0.000134889 16 1 0.000022153 0.000066342 0.000128478 17 16 -0.000527470 -0.000000025 0.000162856 18 8 -0.002122130 0.000000354 -0.000137442 19 8 0.000836820 0.000000645 -0.001469379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122130 RMS 0.000480621 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 = 0.007758758 at pt 48 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 13.92629 # 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 0.716598 -0.711061 -0.274311 2 6 0 0.716734 0.711211 -0.273569 3 6 0 1.910833 1.411019 -0.132900 4 6 0 3.108887 0.697193 0.025550 5 6 0 3.108753 -0.697813 0.024826 6 6 0 1.910563 -1.411244 -0.134369 7 6 0 -0.638932 -1.331843 -0.343703 8 6 0 -0.638677 1.332325 -0.342306 9 1 0 1.917403 2.499281 -0.129596 10 1 0 4.043569 1.241533 0.156003 11 1 0 4.043330 -1.242468 0.154714 12 1 0 1.916924 -2.499510 -0.132197 13 1 0 -0.726418 -2.221403 0.310223 14 1 0 -0.867397 -1.716692 -1.357432 15 1 0 -0.725991 2.221214 0.312554 16 1 0 -0.867070 1.718282 -1.355630 17 16 0 -1.718132 0.000087 0.147587 18 8 0 -1.850681 -0.000656 1.586719 19 8 0 -2.913808 0.000628 -0.664673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422272 0.000000 3 C 2.439143 1.391184 0.000000 4 C 2.792158 2.410823 1.403562 0.000000 5 C 2.410823 2.792158 2.430445 1.395007 0.000000 6 C 1.391184 2.439143 2.822264 2.430445 1.403562 7 C 1.492530 2.452920 3.750871 4.277789 3.818763 8 C 2.452920 1.492530 2.559306 3.818763 4.277789 9 H 3.430622 2.158594 1.088286 2.165923 3.415343 10 H 3.881562 3.396116 2.158877 1.089474 2.156884 11 H 3.396116 3.881562 3.416322 2.156884 1.089474 12 H 2.158594 3.430622 3.910534 3.415343 2.165923 13 H 2.169126 3.320199 4.510647 4.827919 4.136582 14 H 2.166445 3.094986 4.358970 4.852867 4.331111 15 H 3.320197 2.169125 2.794224 4.136581 4.827916 16 H 3.094990 2.166445 3.050611 4.331111 4.852870 17 S 2.571311 2.571311 3.903689 4.878623 4.878622 18 O 3.249466 3.249468 4.370229 5.246099 5.246096 19 O 3.720044 3.720044 5.054617 6.102005 6.102006 6 7 8 9 10 6 C 0.000000 7 C 2.559306 0.000000 8 C 3.750870 2.664168 0.000000 9 H 3.910534 4.610661 2.817903 0.000000 10 H 3.416322 5.366356 4.709562 2.486780 0.000000 11 H 2.158877 4.709563 5.366356 4.312897 2.484001 12 H 1.088286 2.817903 4.610661 4.998791 4.312897 13 H 2.794223 1.107515 3.614204 5.428451 5.896480 14 H 3.050613 1.108130 3.221691 5.199723 5.929516 15 H 4.510644 3.614203 1.107515 2.694504 4.871651 16 H 4.358974 3.221693 1.108130 3.141085 5.160107 17 S 3.903688 1.783277 1.783277 4.420398 5.893933 18 O 4.370223 2.639492 2.639494 4.836722 6.191297 19 O 5.054617 2.655855 2.655853 5.465361 7.114664 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.871652 2.694501 0.000000 14 H 5.160108 3.141090 1.748051 0.000000 15 H 5.896476 5.428447 4.442618 4.279714 0.000000 16 H 5.929520 5.199729 4.279715 3.434974 1.748051 17 S 5.893932 4.420395 2.438230 2.436424 2.438230 18 O 6.191292 4.836712 2.797342 3.546780 2.797344 19 O 7.114664 5.465363 3.266882 2.759874 3.266882 16 17 18 19 16 H 0.000000 17 S 2.436424 0.000000 18 O 3.546781 1.445223 0.000000 19 O 2.759871 1.445479 2.489780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038128 0.6954538 0.6190239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0791970615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.980605991732E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125898 -0.000003438 0.000596329 2 6 0.000125892 0.000002778 0.000596349 3 6 0.000211260 -0.000030398 -0.000122642 4 6 0.000301783 0.000011596 -0.000921286 5 6 0.000301795 -0.000010694 -0.000921364 6 6 0.000211281 0.000030481 -0.000122710 7 6 0.000130153 -0.000089770 0.001035474 8 6 0.000130167 0.000088645 0.001035515 9 1 0.000017206 -0.000002615 -0.000011254 10 1 0.000020981 -0.000003717 -0.000133196 11 1 0.000020981 0.000003853 -0.000133203 12 1 0.000017208 0.000002624 -0.000011267 13 1 0.000019860 0.000044963 0.000129801 14 1 0.000021112 -0.000063734 0.000125773 15 1 0.000019848 -0.000045098 0.000129746 16 1 0.000021126 0.000063593 0.000125830 17 16 -0.000494367 -0.000000027 0.000157339 18 8 -0.002033527 0.000000343 -0.000153739 19 8 0.000831341 0.000000615 -0.001401496 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033527 RMS 0.000461469 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 = 0.008160897 at pt 48 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 14.17070 # 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 0.717794 -0.710983 -0.267773 2 6 0 0.717930 0.711126 -0.267031 3 6 0 1.913071 1.410900 -0.134272 4 6 0 3.112270 0.697215 0.015431 5 6 0 3.112137 -0.697825 0.014706 6 6 0 1.912801 -1.411124 -0.135742 7 6 0 -0.637404 -1.332758 -0.332263 8 6 0 -0.637149 1.333227 -0.330866 9 1 0 1.919603 2.499170 -0.131090 10 1 0 4.047900 1.241571 0.138806 11 1 0 4.047662 -1.242489 0.137515 12 1 0 1.919124 -2.499398 -0.133693 13 1 0 -0.723903 -2.217403 0.328626 14 1 0 -0.865055 -1.725967 -1.343085 15 1 0 -0.723478 2.217195 0.330952 16 1 0 -0.864727 1.727540 -1.341274 17 16 0 -1.719984 0.000087 0.148174 18 8 0 -1.867492 -0.000654 1.585871 19 8 0 -2.907249 0.000633 -0.676501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422109 0.000000 3 C 2.439036 1.391284 0.000000 4 C 2.792265 2.410984 1.403509 0.000000 5 C 2.410984 2.792265 2.430365 1.395040 0.000000 6 C 1.391284 2.439036 2.822025 2.430365 1.403509 7 C 1.492422 2.453293 3.751238 4.278053 3.818715 8 C 2.453293 1.492422 2.558966 3.818715 4.278053 9 H 3.430468 2.158611 1.088294 2.165864 3.415285 10 H 3.881673 3.396289 2.158874 1.089472 2.156922 11 H 3.396289 3.881673 3.416258 2.156922 1.089472 12 H 2.158611 3.430468 3.910303 3.415285 2.165864 13 H 2.168752 3.318128 4.509157 4.827973 4.137978 14 H 2.166079 3.098896 4.361095 4.851442 4.326514 15 H 3.318126 2.168752 2.796057 4.137977 4.827970 16 H 3.098898 2.166079 3.045205 4.326514 4.851445 17 S 2.573207 2.573207 3.907590 4.884086 4.884085 18 O 3.259489 3.259491 4.386802 5.267953 5.267951 19 O 3.716772 3.716771 5.051569 6.099067 6.099067 6 7 8 9 10 6 C 0.000000 7 C 2.558966 0.000000 8 C 3.751238 2.665985 0.000000 9 H 3.910303 4.611120 2.817147 0.000000 10 H 3.416258 5.366671 4.709425 2.486775 0.000000 11 H 2.158874 4.709425 5.366670 4.312864 2.484061 12 H 1.088294 2.817147 4.611120 4.998569 4.312864 13 H 2.796057 1.107635 3.612400 5.426373 5.896664 14 H 3.045207 1.108241 3.230355 5.203367 5.927851 15 H 4.509154 3.612399 1.107635 2.697937 4.873891 16 H 4.361099 3.230356 1.108241 3.132483 5.153708 17 S 3.907589 1.783052 1.783052 4.423799 5.899988 18 O 4.386797 2.639480 2.639482 4.851717 6.215222 19 O 5.051570 2.654925 2.654924 5.462477 7.111874 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 4.873891 2.697935 0.000000 14 H 5.153709 3.132487 1.748157 0.000000 15 H 5.896661 5.426370 4.434599 4.286137 0.000000 16 H 5.927854 5.203372 4.286138 3.453508 1.748157 17 S 5.899987 4.423797 2.437623 2.435984 2.437623 18 O 6.215218 4.851709 2.793285 3.544061 2.793286 19 O 7.111875 5.462479 3.270622 2.756091 3.270622 16 17 18 19 16 H 0.000000 17 S 2.435983 0.000000 18 O 3.544061 1.445245 0.000000 19 O 2.756089 1.445575 2.489865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054245 0.6942584 0.6178646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0111438110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.982951686233E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120357 -0.000003890 0.000569838 2 6 0.000120351 0.000003261 0.000569857 3 6 0.000197124 -0.000029694 -0.000119554 4 6 0.000277224 0.000011470 -0.000883437 5 6 0.000277234 -0.000010602 -0.000883504 6 6 0.000197141 0.000029778 -0.000119609 7 6 0.000124069 -0.000085484 0.000999938 8 6 0.000124083 0.000084400 0.000999983 9 1 0.000016027 -0.000002559 -0.000010946 10 1 0.000018294 -0.000003689 -0.000127527 11 1 0.000018295 0.000003820 -0.000127533 12 1 0.000016029 0.000002568 -0.000010956 13 1 0.000019215 0.000045030 0.000124652 14 1 0.000020133 -0.000060964 0.000123095 15 1 0.000019204 -0.000045160 0.000124598 16 1 0.000020146 0.000060827 0.000123150 17 16 -0.000462758 -0.000000029 0.000151799 18 8 -0.001946513 0.000000332 -0.000168736 19 8 0.000824346 0.000000586 -0.001335106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946513 RMS 0.000442712 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 = 0.008588693 at pt 48 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 14.41512 # 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 0.718978 -0.710906 -0.261264 2 6 0 0.719114 0.711042 -0.260522 3 6 0 1.915243 1.410783 -0.135664 4 6 0 3.115516 0.697237 0.005324 5 6 0 3.115383 -0.697838 0.004598 6 6 0 1.914972 -1.411007 -0.137135 7 6 0 -0.635883 -1.333660 -0.320758 8 6 0 -0.635628 1.334117 -0.319360 9 1 0 1.921734 2.499062 -0.132603 10 1 0 4.052037 1.241609 0.121651 11 1 0 4.051799 -1.242510 0.120358 12 1 0 1.921255 -2.499289 -0.135207 13 1 0 -0.721376 -2.213274 0.347141 14 1 0 -0.862758 -1.735289 -1.328557 15 1 0 -0.720951 2.213046 0.349461 16 1 0 -0.862427 1.736846 -1.326737 17 16 0 -1.721778 0.000087 0.148761 18 8 0 -1.884259 -0.000651 1.584869 19 8 0 -2.900484 0.000639 -0.688260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421949 0.000000 3 C 2.438932 1.391384 0.000000 4 C 2.792370 2.411142 1.403454 0.000000 5 C 2.411142 2.792370 2.430287 1.395075 0.000000 6 C 1.391384 2.438932 2.821790 2.430287 1.403454 7 C 1.492317 2.453661 3.751596 4.278302 3.818654 8 C 2.453661 1.492317 2.558625 3.818654 4.278302 9 H 3.430316 2.158627 1.088302 2.165805 3.415229 10 H 3.881781 3.396459 2.158871 1.089470 2.156960 11 H 3.396459 3.881781 3.416195 2.156960 1.089470 12 H 2.158627 3.430316 3.910077 3.415229 2.165805 13 H 2.168383 3.316005 4.507621 4.828007 4.139396 14 H 2.165724 3.102830 4.363262 4.850061 4.321945 15 H 3.316003 2.168382 2.797944 4.139395 4.828005 16 H 3.102833 2.165725 3.039806 4.321945 4.850063 17 S 2.575058 2.575058 3.911378 4.889377 4.889377 18 O 3.269483 3.269484 4.403248 5.289590 5.289588 19 O 3.713372 3.713372 5.048277 6.095783 6.095784 6 7 8 9 10 6 C 0.000000 7 C 2.558625 0.000000 8 C 3.751595 2.667777 0.000000 9 H 3.910077 4.611568 2.816394 0.000000 10 H 3.416195 5.366966 4.709273 2.486770 0.000000 11 H 2.158871 4.709273 5.366966 4.312832 2.484119 12 H 1.088302 2.816394 4.611568 4.998351 4.312832 13 H 2.797943 1.107754 3.610479 5.424231 5.896824 14 H 3.039808 1.108349 3.239031 5.207056 5.926233 15 H 4.507618 3.610478 1.107754 2.701476 4.876167 16 H 4.363265 3.239032 1.108349 3.123857 5.147334 17 S 3.911377 1.782834 1.782834 4.427101 5.905849 18 O 4.403244 2.639464 2.639465 4.866606 6.238897 19 O 5.048277 2.654022 2.654021 5.459365 7.108693 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.876167 2.701474 0.000000 14 H 5.147335 3.123861 1.748263 0.000000 15 H 5.896821 5.424228 4.426320 4.292459 0.000000 16 H 5.926236 5.207060 4.292460 3.472136 1.748263 17 S 5.905848 4.427099 2.437031 2.435552 2.437032 18 O 6.238893 4.866600 2.789259 3.541255 2.789260 19 O 7.108694 5.459366 3.274443 2.752409 3.274443 16 17 18 19 16 H 0.000000 17 S 2.435552 0.000000 18 O 3.541255 1.445270 0.000000 19 O 2.752408 1.445668 2.489946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069647 0.6931015 0.6167430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9452065228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000241 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) = -0.985202652446E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114907 -0.000004330 0.000544072 2 6 0.000114903 0.000003731 0.000544090 3 6 0.000183552 -0.000029007 -0.000116364 4 6 0.000253909 0.000011335 -0.000846356 5 6 0.000253917 -0.000010500 -0.000846416 6 6 0.000183565 0.000029091 -0.000116405 7 6 0.000118127 -0.000081292 0.000964605 8 6 0.000118139 0.000080249 0.000964653 9 1 0.000014900 -0.000002502 -0.000010628 10 1 0.000015758 -0.000003661 -0.000121986 11 1 0.000015758 0.000003786 -0.000121990 12 1 0.000014902 0.000002510 -0.000010636 13 1 0.000018566 0.000045048 0.000119515 14 1 0.000019197 -0.000058172 0.000120358 15 1 0.000018555 -0.000045173 0.000119463 16 1 0.000019210 0.000058038 0.000120411 17 16 -0.000432610 -0.000000031 0.000146232 18 8 -0.001861128 0.000000322 -0.000182384 19 8 0.000815872 0.000000558 -0.001270234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861128 RMS 0.000424348 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 = 0.009041374 at pt 48 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 14.65953 # 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 0.720151 -0.710831 -0.254784 2 6 0 0.720287 0.710960 -0.254042 3 6 0 1.917347 1.410670 -0.137076 4 6 0 3.118626 0.697259 -0.004771 5 6 0 3.118492 -0.697850 -0.005498 6 6 0 1.917076 -1.410892 -0.138547 7 6 0 -0.634367 -1.334548 -0.309187 8 6 0 -0.634112 1.334993 -0.307789 9 1 0 1.923797 2.498956 -0.134134 10 1 0 4.055981 1.241646 0.104538 11 1 0 4.055743 -1.242529 0.103244 12 1 0 1.923318 -2.499182 -0.136740 13 1 0 -0.718836 -2.209011 0.365762 14 1 0 -0.860504 -1.744654 -1.313851 15 1 0 -0.718412 2.208764 0.368076 16 1 0 -0.860171 1.746194 -1.312022 17 16 0 -1.723512 0.000086 0.149350 18 8 0 -1.900980 -0.000648 1.583711 19 8 0 -2.893515 0.000644 -0.699946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421791 0.000000 3 C 2.438831 1.391484 0.000000 4 C 2.792473 2.411297 1.403400 0.000000 5 C 2.411297 2.792473 2.430209 1.395110 0.000000 6 C 1.391484 2.438831 2.821562 2.430209 1.403400 7 C 1.492214 2.454024 3.751944 4.278536 3.818581 8 C 2.454024 1.492214 2.558282 3.818581 4.278535 9 H 3.430168 2.158644 1.088309 2.165747 3.415174 10 H 3.881886 3.396625 2.158866 1.089468 2.156997 11 H 3.396625 3.881886 3.416132 2.156997 1.089468 12 H 2.158644 3.430168 3.909856 3.415174 2.165747 13 H 2.168018 3.313829 4.506040 4.828024 4.140836 14 H 2.165382 3.106788 4.365469 4.848722 4.317406 15 H 3.313828 2.168018 2.799885 4.140836 4.828022 16 H 3.106790 2.165382 3.034416 4.317406 4.848724 17 S 2.576862 2.576862 3.915052 4.894497 4.894497 18 O 3.279444 3.279445 4.419564 5.311007 5.311005 19 O 3.709844 3.709844 5.044738 6.092157 6.092157 6 7 8 9 10 6 C 0.000000 7 C 2.558283 0.000000 8 C 3.751944 2.669541 0.000000 9 H 3.909856 4.612006 2.815646 0.000000 10 H 3.416132 5.367244 4.709108 2.486766 0.000000 11 H 2.158866 4.709108 5.367244 4.312801 2.484175 12 H 1.088309 2.815646 4.612006 4.998138 4.312801 13 H 2.799885 1.107870 3.608437 5.422025 5.896961 14 H 3.034417 1.108455 3.247712 5.210785 5.924663 15 H 4.506037 3.608436 1.107870 2.705123 4.878483 16 H 4.365471 3.247713 1.108455 3.115212 5.140989 17 S 3.915051 1.782623 1.782623 4.430301 5.911516 18 O 4.419560 2.639443 2.639444 4.881386 6.262318 19 O 5.044739 2.653145 2.653144 5.456024 7.105123 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 4.878484 2.705121 0.000000 14 H 5.140989 3.115215 1.748369 0.000000 15 H 5.896958 5.422022 4.417776 4.298672 0.000000 16 H 5.924666 5.210789 4.298673 3.490849 1.748369 17 S 5.911515 4.430300 2.436457 2.435130 2.436457 18 O 6.262315 4.881380 2.785271 3.538362 2.785271 19 O 7.105123 5.456025 3.278344 2.748832 3.278344 16 17 18 19 16 H 0.000000 17 S 2.435130 0.000000 18 O 3.538362 1.445298 0.000000 19 O 2.748830 1.445756 2.490023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084350 0.6919832 0.6156587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8813815690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.987360744423E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.02D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109564 -0.000004787 0.000519004 2 6 0.000109561 0.000004216 0.000519021 3 6 0.000170543 -0.000028338 -0.000113069 4 6 0.000231804 0.000011197 -0.000810030 5 6 0.000231810 -0.000010396 -0.000810082 6 6 0.000170555 0.000028421 -0.000113099 7 6 0.000112272 -0.000077110 0.000929495 8 6 0.000112284 0.000076106 0.000929545 9 1 0.000013820 -0.000002450 -0.000010304 10 1 0.000013364 -0.000003633 -0.000116575 11 1 0.000013365 0.000003753 -0.000116577 12 1 0.000013822 0.000002458 -0.000010310 13 1 0.000017918 0.000045014 0.000114371 14 1 0.000018306 -0.000055382 0.000117615 15 1 0.000017908 -0.000045134 0.000114319 16 1 0.000018318 0.000055252 0.000117666 17 16 -0.000403874 -0.000000031 0.000140692 18 8 -0.001777354 0.000000312 -0.000194830 19 8 0.000806016 0.000000530 -0.001206851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777354 RMS 0.000406368 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 = 0.009535074 at pt 48 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 14.90394 # 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 0.721311 -0.710757 -0.248333 2 6 0 0.721447 0.710879 -0.247590 3 6 0 1.919382 1.410558 -0.138507 4 6 0 3.121599 0.697282 -0.014854 5 6 0 3.121465 -0.697862 -0.015581 6 6 0 1.919112 -1.410779 -0.139979 7 6 0 -0.632858 -1.335422 -0.297553 8 6 0 -0.632602 1.335853 -0.296155 9 1 0 1.925790 2.498852 -0.135683 10 1 0 4.059732 1.241681 0.087467 11 1 0 4.059494 -1.242548 0.086172 12 1 0 1.925311 -2.499077 -0.138290 13 1 0 -0.716284 -2.204616 0.384482 14 1 0 -0.858293 -1.754056 -1.298966 15 1 0 -0.715862 2.204348 0.386792 16 1 0 -0.857958 1.755580 -1.297127 17 16 0 -1.725187 0.000086 0.149939 18 8 0 -1.917651 -0.000646 1.582395 19 8 0 -2.886340 0.000649 -0.711558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421636 0.000000 3 C 2.438733 1.391582 0.000000 4 C 2.792574 2.411448 1.403345 0.000000 5 C 2.411448 2.792574 2.430134 1.395144 0.000000 6 C 1.391582 2.438733 2.821338 2.430134 1.403345 7 C 1.492113 2.454380 3.752283 4.278755 3.818498 8 C 2.454380 1.492113 2.557940 3.818498 4.278755 9 H 3.430022 2.158660 1.088317 2.165690 3.415121 10 H 3.881989 3.396788 2.158861 1.089466 2.157034 11 H 3.396788 3.881989 3.416070 2.157034 1.089466 12 H 2.158660 3.430022 3.909640 3.415121 2.165690 13 H 2.167659 3.311600 4.504413 4.828025 4.142303 14 H 2.165052 3.110767 4.367714 4.847426 4.312899 15 H 3.311599 2.167659 2.801884 4.142303 4.828023 16 H 3.110769 2.165052 3.029037 4.312899 4.847427 17 S 2.578618 2.578618 3.918612 4.899446 4.899446 18 O 3.289368 3.289369 4.435744 5.332199 5.332197 19 O 3.706187 3.706187 5.040953 6.088187 6.088188 6 7 8 9 10 6 C 0.000000 7 C 2.557940 0.000000 8 C 3.752283 2.671275 0.000000 9 H 3.909640 4.612433 2.814904 0.000000 10 H 3.416070 5.367504 4.708932 2.486762 0.000000 11 H 2.158861 4.708932 5.367504 4.312771 2.484229 12 H 1.088317 2.814904 4.612433 4.997930 4.312771 13 H 2.801884 1.107985 3.606271 5.419754 5.897077 14 H 3.029038 1.108559 3.256395 5.214554 5.923142 15 H 4.504412 3.606271 1.107985 2.708881 4.880843 16 H 4.367717 3.256395 1.108559 3.106551 5.134674 17 S 3.918611 1.782418 1.782418 4.433401 5.916989 18 O 4.435741 2.639418 2.639418 4.896051 6.285483 19 O 5.040953 2.652295 2.652295 5.452454 7.101164 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 4.880843 2.708879 0.000000 14 H 5.134674 3.106554 1.748476 0.000000 15 H 5.897075 5.419752 4.408964 4.304768 0.000000 16 H 5.923144 5.214557 4.304769 3.509637 1.748476 17 S 5.916988 4.433400 2.435899 2.434717 2.435899 18 O 6.285481 4.896047 2.781323 3.535382 2.781324 19 O 7.101164 5.452454 3.282322 2.745362 3.282322 16 17 18 19 16 H 0.000000 17 S 2.434717 0.000000 18 O 3.535382 1.445328 0.000000 19 O 2.745361 1.445841 2.490097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098372 0.6909033 0.6146118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8196725520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.989427783996E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.69D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.22D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104325 -0.000005231 0.000494626 2 6 0.000104323 0.000004688 0.000494640 3 6 0.000158087 -0.000027686 -0.000109684 4 6 0.000210871 0.000011057 -0.000774459 5 6 0.000210875 -0.000010289 -0.000774503 6 6 0.000158098 0.000027769 -0.000109704 7 6 0.000106548 -0.000072999 0.000894621 8 6 0.000106560 0.000072034 0.000894671 9 1 0.000012788 -0.000002397 -0.000009972 10 1 0.000011110 -0.000003606 -0.000111289 11 1 0.000011110 0.000003721 -0.000111291 12 1 0.000012790 0.000002405 -0.000009977 13 1 0.000017270 0.000044931 0.000109234 14 1 0.000017458 -0.000052585 0.000114843 15 1 0.000017260 -0.000045045 0.000109184 16 1 0.000017468 0.000052459 0.000114893 17 16 -0.000376516 -0.000000031 0.000135168 18 8 -0.001695225 0.000000303 -0.000206026 19 8 0.000794801 0.000000503 -0.001144975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695225 RMS 0.000388770 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 = 0.010065717 at pt 48 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 15.14835 # 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 0.722457 -0.710685 -0.241909 2 6 0 0.722593 0.710800 -0.241166 3 6 0 1.921350 1.410450 -0.139956 4 6 0 3.124435 0.697304 -0.024924 5 6 0 3.124302 -0.697875 -0.025652 6 6 0 1.921080 -1.410670 -0.141428 7 6 0 -0.631355 -1.336279 -0.285858 8 6 0 -0.631099 1.336698 -0.284459 9 1 0 1.927713 2.498752 -0.137249 10 1 0 4.063293 1.241716 0.070438 11 1 0 4.063055 -1.242566 0.069143 12 1 0 1.927235 -2.498975 -0.139857 13 1 0 -0.713723 -2.200084 0.403298 14 1 0 -0.856124 -1.763492 -1.283903 15 1 0 -0.713302 2.199797 0.405602 16 1 0 -0.855788 1.764999 -1.282056 17 16 0 -1.726803 0.000086 0.150529 18 8 0 -1.934269 -0.000643 1.580922 19 8 0 -2.878963 0.000654 -0.723092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421485 0.000000 3 C 2.438637 1.391679 0.000000 4 C 2.792672 2.411595 1.403290 0.000000 5 C 2.411595 2.792672 2.430060 1.395179 0.000000 6 C 1.391679 2.438637 2.821120 2.430060 1.403290 7 C 1.492014 2.454731 3.752613 4.278961 3.818406 8 C 2.454731 1.492014 2.557600 3.818406 4.278961 9 H 3.429880 2.158677 1.088324 2.165634 3.415069 10 H 3.882089 3.396946 2.158855 1.089464 2.157070 11 H 3.396946 3.882089 3.416009 2.157070 1.089464 12 H 2.158677 3.429880 3.909429 3.415069 2.165634 13 H 2.167306 3.309318 4.502742 4.828011 4.143798 14 H 2.164734 3.114766 4.369998 4.846173 4.308425 15 H 3.309317 2.167306 2.803942 4.143798 4.828010 16 H 3.114767 2.164734 3.023671 4.308425 4.846175 17 S 2.580325 2.580326 3.922056 4.904224 4.904223 18 O 3.299252 3.299253 4.451785 5.353163 5.353162 19 O 3.702400 3.702400 5.036921 6.083876 6.083876 6 7 8 9 10 6 C 0.000000 7 C 2.557600 0.000000 8 C 3.752613 2.672977 0.000000 9 H 3.909429 4.612849 2.814171 0.000000 10 H 3.416009 5.367748 4.708746 2.486759 0.000000 11 H 2.158855 4.708746 5.367748 4.312741 2.484282 12 H 1.088324 2.814171 4.612849 4.997727 4.312741 13 H 2.803941 1.108098 3.603979 5.417420 5.897174 14 H 3.023672 1.108659 3.265073 5.218360 5.921670 15 H 4.502741 3.603979 1.108098 2.712751 4.883247 16 H 4.370000 3.265073 1.108659 3.097879 5.128393 17 S 3.922056 1.782221 1.782221 4.436399 5.922269 18 O 4.451783 2.639389 2.639389 4.910599 6.308388 19 O 5.036921 2.651472 2.651472 5.448655 7.096819 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.883248 2.712750 0.000000 14 H 5.128393 3.097881 1.748582 0.000000 15 H 5.897173 5.417418 4.399882 4.310740 0.000000 16 H 5.921672 5.218363 4.310741 3.528491 1.748582 17 S 5.922268 4.436398 2.435359 2.434314 2.435359 18 O 6.308386 4.910596 2.777421 3.532315 2.777422 19 O 7.096819 5.448656 3.286376 2.742006 3.286376 16 17 18 19 16 H 0.000000 17 S 2.434314 0.000000 18 O 3.532315 1.445360 0.000000 19 O 2.742005 1.445921 2.490167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111730 0.6898617 0.6136019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7600801159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991405582354E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-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 0.000099201 -0.000005673 0.000470922 2 6 0.000099200 0.000005156 0.000470936 3 6 0.000146177 -0.000027052 -0.000106218 4 6 0.000191080 0.000010910 -0.000739633 5 6 0.000191083 -0.000010174 -0.000739672 6 6 0.000146185 0.000027134 -0.000106229 7 6 0.000100947 -0.000068962 0.000859993 8 6 0.000100959 0.000068037 0.000860044 9 1 0.000011803 -0.000002347 -0.000009634 10 1 0.000008989 -0.000003580 -0.000106126 11 1 0.000008989 0.000003690 -0.000106127 12 1 0.000011804 0.000002355 -0.000009638 13 1 0.000016621 0.000044795 0.000104112 14 1 0.000016650 -0.000049787 0.000112042 15 1 0.000016611 -0.000044904 0.000104062 16 1 0.000016660 0.000049664 0.000112090 17 16 -0.000350512 -0.000000032 0.000129681 18 8 -0.001614741 0.000000294 -0.000216003 19 8 0.000782292 0.000000476 -0.001084601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614741 RMS 0.000371545 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 = 0.010637009 at pt 48 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 15.39275 # 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 0.723589 -0.710614 -0.235512 2 6 0 0.723725 0.710722 -0.234770 3 6 0 1.923247 1.410344 -0.141422 4 6 0 3.127136 0.697327 -0.034981 5 6 0 3.127002 -0.697887 -0.035709 6 6 0 1.922977 -1.410563 -0.142894 7 6 0 -0.629859 -1.337119 -0.274103 8 6 0 -0.629603 1.337525 -0.272703 9 1 0 1.929566 2.498653 -0.138831 10 1 0 4.066663 1.241750 0.053451 11 1 0 4.066425 -1.242582 0.052155 12 1 0 1.929088 -2.498876 -0.141440 13 1 0 -0.711152 -2.195416 0.422203 14 1 0 -0.853997 -1.772955 -1.268664 15 1 0 -0.710732 2.195109 0.424502 16 1 0 -0.853658 1.774446 -1.266807 17 16 0 -1.728360 0.000086 0.151119 18 8 0 -1.950830 -0.000640 1.579289 19 8 0 -2.871383 0.000659 -0.734548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421336 0.000000 3 C 2.438544 1.391775 0.000000 4 C 2.792767 2.411737 1.403236 0.000000 5 C 2.411737 2.792767 2.429988 1.395214 0.000000 6 C 1.391775 2.438544 2.820908 2.429988 1.403236 7 C 1.491918 2.455074 3.752933 4.279154 3.818305 8 C 2.455074 1.491918 2.557261 3.818305 4.279154 9 H 3.429742 2.158693 1.088331 2.165580 3.415020 10 H 3.882186 3.397101 2.158849 1.089462 2.157105 11 H 3.397101 3.882186 3.415948 2.157105 1.089462 12 H 2.158693 3.429742 3.909224 3.415020 2.165580 13 H 2.166959 3.306982 4.501027 4.827985 4.145324 14 H 2.164428 3.118781 4.372317 4.844965 4.303987 15 H 3.306981 2.166959 2.806060 4.145323 4.827984 16 H 3.118782 2.164428 3.018322 4.303987 4.844966 17 S 2.581982 2.581983 3.925384 4.908830 4.908830 18 O 3.309092 3.309093 4.467684 5.373897 5.373896 19 O 3.698483 3.698482 5.032643 6.079224 6.079225 6 7 8 9 10 6 C 0.000000 7 C 2.557261 0.000000 8 C 3.752933 2.674644 0.000000 9 H 3.909224 4.613253 2.813448 0.000000 10 H 3.415948 5.367976 4.708552 2.486757 0.000000 11 H 2.158849 4.708552 5.367976 4.312712 2.484332 12 H 1.088331 2.813448 4.613253 4.997530 4.312712 13 H 2.806059 1.108209 3.601558 5.415020 5.897254 14 H 3.018322 1.108757 3.273741 5.222202 5.920247 15 H 4.501026 3.601558 1.108209 2.716737 4.885701 16 H 4.372319 3.273741 1.108757 3.089198 5.122149 17 S 3.925384 1.782031 1.782031 4.439294 5.927356 18 O 4.467682 2.639356 2.639357 4.925026 6.331030 19 O 5.032643 2.650677 2.650677 5.444628 7.092089 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.885701 2.716736 0.000000 14 H 5.122149 3.089200 1.748688 0.000000 15 H 5.897253 5.415019 4.390526 4.316581 0.000000 16 H 5.920248 5.222204 4.316581 3.547402 1.748688 17 S 5.927356 4.439294 2.434836 2.433921 2.434836 18 O 6.331028 4.925023 2.773570 3.529162 2.773570 19 O 7.092089 5.444628 3.290504 2.738766 3.290504 16 17 18 19 16 H 0.000000 17 S 2.433921 0.000000 18 O 3.529162 1.445394 0.000000 19 O 2.738765 1.445997 2.490233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124439 0.6888583 0.6126291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7026044378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.993295911236E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094196 -0.000006105 0.000447877 2 6 0.000094195 0.000005614 0.000447889 3 6 0.000134809 -0.000026438 -0.000102676 4 6 0.000172394 0.000010764 -0.000705543 5 6 0.000172396 -0.000010060 -0.000705576 6 6 0.000134817 0.000026518 -0.000102681 7 6 0.000095469 -0.000065005 0.000825627 8 6 0.000095480 0.000064118 0.000825678 9 1 0.000010865 -0.000002298 -0.000009292 10 1 0.000006998 -0.000003555 -0.000101086 11 1 0.000006998 0.000003660 -0.000101086 12 1 0.000010866 0.000002306 -0.000009294 13 1 0.000015972 0.000044605 0.000099006 14 1 0.000015882 -0.000046990 0.000109212 15 1 0.000015963 -0.000044709 0.000098957 16 1 0.000015891 0.000046871 0.000109257 17 16 -0.000325832 -0.000000032 0.000124235 18 8 -0.001535906 0.000000286 -0.000224788 19 8 0.000768547 0.000000449 -0.001025715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535906 RMS 0.000354689 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 = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011253479 at pt 48 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 15.63716 # 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 0.724707 -0.710545 -0.229142 2 6 0 0.724843 0.710646 -0.228400 3 6 0 1.925075 1.410242 -0.142905 4 6 0 3.129701 0.697349 -0.045024 5 6 0 3.129567 -0.697900 -0.045753 6 6 0 1.924805 -1.410459 -0.144378 7 6 0 -0.628371 -1.337940 -0.262290 8 6 0 -0.628115 1.338334 -0.260890 9 1 0 1.931349 2.498558 -0.140427 10 1 0 4.069844 1.241783 0.036505 11 1 0 4.069606 -1.242598 0.035209 12 1 0 1.930871 -2.498779 -0.143037 13 1 0 -0.708574 -2.190610 0.441192 14 1 0 -0.851910 -1.782443 -1.253249 15 1 0 -0.708155 2.190283 0.443485 16 1 0 -0.851570 1.783917 -1.251383 17 16 0 -1.729857 0.000086 0.151708 18 8 0 -1.967333 -0.000638 1.577497 19 8 0 -2.863602 0.000664 -0.745922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421191 0.000000 3 C 2.438454 1.391870 0.000000 4 C 2.792859 2.411876 1.403182 0.000000 5 C 2.411876 2.792859 2.429918 1.395249 0.000000 6 C 1.391870 2.438454 2.820702 2.429918 1.403182 7 C 1.491825 2.455410 3.753244 4.279335 3.818198 8 C 2.455410 1.491825 2.556926 3.818198 4.279335 9 H 3.429606 2.158709 1.088337 2.165526 3.414972 10 H 3.882280 3.397251 2.158842 1.089460 2.157140 11 H 3.397251 3.882280 3.415889 2.157140 1.089460 12 H 2.158709 3.429606 3.909025 3.414972 2.165526 13 H 2.166618 3.304591 4.499268 4.827947 4.146882 14 H 2.164135 3.122812 4.374671 4.843800 4.299586 15 H 3.304591 2.166618 2.808240 4.146881 4.827946 16 H 3.122813 2.164135 3.012990 4.299586 4.843801 17 S 2.583588 2.583589 3.928596 4.913266 4.913266 18 O 3.318884 3.318885 4.483436 5.394396 5.394396 19 O 3.694434 3.694433 5.028117 6.074233 6.074233 6 7 8 9 10 6 C 0.000000 7 C 2.556926 0.000000 8 C 3.753244 2.676274 0.000000 9 H 3.909025 4.613646 2.812736 0.000000 10 H 3.415889 5.368190 4.708352 2.486755 0.000000 11 H 2.158842 4.708352 5.368190 4.312684 2.484381 12 H 1.088337 2.812736 4.613646 4.997338 4.312684 13 H 2.808240 1.108317 3.599005 5.412557 5.897319 14 H 3.012991 1.108852 3.282394 5.226076 5.918874 15 H 4.499267 3.599005 1.108317 2.720839 4.888206 16 H 4.374672 3.282394 1.108852 3.080514 5.115943 17 S 3.928596 1.781848 1.781848 4.442087 5.932252 18 O 4.483435 2.639321 2.639321 4.939328 6.353406 19 O 5.028118 2.649909 2.649909 5.440372 7.086977 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.888206 2.720838 0.000000 14 H 5.115943 3.080516 1.748793 0.000000 15 H 5.897318 5.412556 4.380894 4.322282 0.000000 16 H 5.918875 5.226078 4.322282 3.566360 1.748793 17 S 5.932252 4.442086 2.434332 2.433538 2.434332 18 O 6.353404 4.939326 2.769773 3.525922 2.769773 19 O 7.086977 5.440373 3.294703 2.735646 3.294703 16 17 18 19 16 H 0.000000 17 S 2.433538 0.000000 18 O 3.525922 1.445430 0.000000 19 O 2.735645 1.446069 2.490296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136517 0.6878928 0.6116931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6472457483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.995100508954E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-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=4.13D-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 0.000089322 -0.000006546 0.000425469 2 6 0.000089322 0.000006081 0.000425484 3 6 0.000123960 -0.000025843 -0.000099075 4 6 0.000154787 0.000010605 -0.000672182 5 6 0.000154787 -0.000009933 -0.000672198 6 6 0.000123966 0.000025923 -0.000099063 7 6 0.000090110 -0.000061125 0.000791536 8 6 0.000090121 0.000060277 0.000791587 9 1 0.000009973 -0.000002251 -0.000008947 10 1 0.000005132 -0.000003530 -0.000096168 11 1 0.000005132 0.000003630 -0.000096164 12 1 0.000009973 0.000002258 -0.000008944 13 1 0.000015324 0.000044359 0.000093919 14 1 0.000015152 -0.000044197 0.000106352 15 1 0.000015317 -0.000044461 0.000093874 16 1 0.000015160 0.000044086 0.000106397 17 16 -0.000302455 -0.000000030 0.000118805 18 8 -0.001458722 0.000000271 -0.000232396 19 8 0.000753637 0.000000428 -0.000968285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458722 RMS 0.000338193 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 = 0.011920314 at pt 48 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 15.88157 # 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 0.725809 -0.710478 -0.222798 2 6 0 0.725944 0.710572 -0.222055 3 6 0 1.926832 1.410142 -0.144404 4 6 0 3.132131 0.697371 -0.055054 5 6 0 3.131997 -0.697912 -0.055783 6 6 0 1.926562 -1.410359 -0.145877 7 6 0 -0.626890 -1.338741 -0.250421 8 6 0 -0.626634 1.339122 -0.249019 9 1 0 1.933060 2.498466 -0.142039 10 1 0 4.072837 1.241815 0.019601 11 1 0 4.072599 -1.242613 0.018305 12 1 0 1.932582 -2.498685 -0.144648 13 1 0 -0.705989 -2.185666 0.460258 14 1 0 -0.849863 -1.791948 -1.237661 15 1 0 -0.705570 2.185317 0.462546 16 1 0 -0.849521 1.793406 -1.235784 17 16 0 -1.731296 0.000086 0.152297 18 8 0 -1.983773 -0.000635 1.575545 19 8 0 -2.855620 0.000669 -0.757212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421050 0.000000 3 C 2.438367 1.391962 0.000000 4 C 2.792949 2.412011 1.403129 0.000000 5 C 2.412011 2.792949 2.429850 1.395284 0.000000 6 C 1.391962 2.438367 2.820502 2.429850 1.403129 7 C 1.491734 2.455738 3.753544 4.279504 3.818085 8 C 2.455738 1.491734 2.556594 3.818085 4.279504 9 H 3.429475 2.158725 1.088344 2.165474 3.414926 10 H 3.882371 3.397397 2.158835 1.089459 2.157174 11 H 3.397397 3.882371 3.415831 2.157175 1.089459 12 H 2.158725 3.429475 3.908832 3.414926 2.165474 13 H 2.166284 3.302147 4.497465 4.827899 4.148475 14 H 2.163854 3.126856 4.377057 4.842679 4.295225 15 H 3.302147 2.166284 2.810485 4.148475 4.827898 16 H 3.126857 2.163854 3.007680 4.295226 4.842680 17 S 2.585142 2.585142 3.931690 4.917532 4.917531 18 O 3.328625 3.328626 4.499038 5.414659 5.414658 19 O 3.690252 3.690252 5.023345 6.068903 6.068903 6 7 8 9 10 6 C 0.000000 7 C 2.556594 0.000000 8 C 3.753544 2.677864 0.000000 9 H 3.908832 4.614027 2.812037 0.000000 10 H 3.415831 5.368390 4.708147 2.486754 0.000000 11 H 2.158835 4.708147 5.368390 4.312657 2.484428 12 H 1.088344 2.812037 4.614027 4.997152 4.312657 13 H 2.810485 1.108423 3.596318 5.410030 5.897370 14 H 3.007680 1.108944 3.291025 5.229981 5.917550 15 H 4.497464 3.596318 1.108423 2.725060 4.890764 16 H 4.377059 3.291026 1.108944 3.071831 5.109780 17 S 3.931690 1.781671 1.781671 4.444777 5.936957 18 O 4.499037 2.639282 2.639282 4.953502 6.375513 19 O 5.023346 2.649169 2.649169 5.435889 7.081483 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.890764 2.725060 0.000000 14 H 5.109780 3.071832 1.748897 0.000000 15 H 5.897369 5.410029 4.370984 4.327836 0.000000 16 H 5.917551 5.229983 4.327837 3.585354 1.748897 17 S 5.936956 4.444776 2.433846 2.433165 2.433846 18 O 6.375511 4.953499 2.766036 3.522596 2.766036 19 O 7.081483 5.435889 3.298971 2.732649 3.298971 16 17 18 19 16 H 0.000000 17 S 2.433165 0.000000 18 O 3.522596 1.445468 0.000000 19 O 2.732649 1.446137 2.490356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5147981 0.6869653 0.6107938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5940052020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.996821077383E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084540 -0.000006909 0.000403673 2 6 0.000084542 0.000006471 0.000403679 3 6 0.000113689 -0.000025270 -0.000095394 4 6 0.000138183 0.000010505 -0.000639526 5 6 0.000138184 -0.000009864 -0.000639555 6 6 0.000113695 0.000025347 -0.000095385 7 6 0.000084887 -0.000057369 0.000757722 8 6 0.000084897 0.000056560 0.000757775 9 1 0.000009126 -0.000002205 -0.000008595 10 1 0.000003387 -0.000003506 -0.000091361 11 1 0.000003388 0.000003601 -0.000091361 12 1 0.000009127 0.000002212 -0.000008598 13 1 0.000014680 0.000044061 0.000088866 14 1 0.000014479 -0.000041412 0.000103464 15 1 0.000014669 -0.000044154 0.000088815 16 1 0.000014489 0.000041296 0.000103504 17 16 -0.000280330 -0.000000034 0.000113413 18 8 -0.001383184 0.000000272 -0.000238777 19 8 0.000737553 0.000000398 -0.000912360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383184 RMS 0.000322049 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 = 0.012637391 at pt 48 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 16.12598 # 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 0.726894 -0.710413 -0.216479 2 6 0 0.727030 0.710500 -0.215736 3 6 0 1.928517 1.410046 -0.145917 4 6 0 3.134425 0.697394 -0.065070 5 6 0 3.134292 -0.697924 -0.065799 6 6 0 1.928248 -1.410261 -0.147391 7 6 0 -0.625417 -1.339522 -0.238496 8 6 0 -0.625161 1.339890 -0.237095 9 1 0 1.934700 2.498376 -0.143663 10 1 0 4.075643 1.241846 0.002738 11 1 0 4.075405 -1.242627 0.001441 12 1 0 1.934222 -2.498595 -0.146273 13 1 0 -0.703398 -2.180581 0.479397 14 1 0 -0.847855 -1.801468 -1.221899 15 1 0 -0.702981 2.180212 0.481679 16 1 0 -0.847511 1.802907 -1.220013 17 16 0 -1.732675 0.000086 0.152885 18 8 0 -2.000147 -0.000632 1.573432 19 8 0 -2.847440 0.000674 -0.768416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420913 0.000000 3 C 2.438283 1.392053 0.000000 4 C 2.793036 2.412141 1.403076 0.000000 5 C 2.412141 2.793036 2.429784 1.395318 0.000000 6 C 1.392053 2.438283 2.820308 2.429784 1.403076 7 C 1.491646 2.456058 3.753835 4.279663 3.817968 8 C 2.456058 1.491646 2.556268 3.817968 4.279663 9 H 3.429347 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397538 2.158828 1.089457 2.157208 11 H 3.397538 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429347 3.908645 3.414882 2.165423 13 H 2.165958 3.299649 4.495620 4.827843 4.150105 14 H 2.163586 3.130912 4.379475 4.841602 4.290905 15 H 3.299648 2.165958 2.812795 4.150104 4.827842 16 H 3.130912 2.163586 3.002391 4.290905 4.841603 17 S 2.586642 2.586643 3.934667 4.921626 4.921626 18 O 3.338312 3.338312 4.514486 5.434681 5.434681 19 O 3.685939 3.685938 5.018327 6.063235 6.063235 6 7 8 9 10 6 C 0.000000 7 C 2.556268 0.000000 8 C 3.753835 2.679413 0.000000 9 H 3.908645 4.614396 2.811353 0.000000 10 H 3.415774 5.368576 4.707939 2.486753 0.000000 11 H 2.158828 4.707939 5.368576 4.312630 2.484473 12 H 1.088350 2.811353 4.614396 4.996972 4.312630 13 H 2.812794 1.108527 3.593494 5.407440 5.897409 14 H 3.002392 1.109033 3.299630 5.233914 5.916276 15 H 4.495619 3.593494 1.108527 2.729402 4.893379 16 H 4.379476 3.299631 1.109033 3.063152 5.103661 17 S 3.934666 1.781502 1.781502 4.447363 5.941470 18 O 4.514485 2.639241 2.639241 4.967543 6.397347 19 O 5.018327 2.648458 2.648457 5.431177 7.075610 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.893379 2.729402 0.000000 14 H 5.103661 3.063153 1.749001 0.000000 15 H 5.897408 5.407439 4.360794 4.333237 0.000000 16 H 5.916277 5.233916 4.333237 3.604375 1.749001 17 S 5.941470 4.447362 2.433378 2.432804 2.433378 18 O 6.397346 4.967541 2.762363 3.519185 2.762363 19 O 7.075610 5.431178 3.303306 2.729780 3.303306 16 17 18 19 16 H 0.000000 17 S 2.432803 0.000000 18 O 3.519185 1.445508 0.000000 19 O 2.729780 1.446201 2.490413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158845 0.6860756 0.6099312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5428819588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000197 0.000000 0.000373 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) = -0.998459278864E-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=1.42D-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 0.000079942 -0.000007367 0.000382492 2 6 0.000079942 0.000006948 0.000382507 3 6 0.000103843 -0.000024716 -0.000091681 4 6 0.000122641 0.000010317 -0.000607571 5 6 0.000122639 -0.000009705 -0.000607583 6 6 0.000103849 0.000024792 -0.000091666 7 6 0.000079775 -0.000053678 0.000724199 8 6 0.000079784 0.000052902 0.000724243 9 1 0.000008324 -0.000002162 -0.000008245 10 1 0.000001757 -0.000003482 -0.000086676 11 1 0.000001757 0.000003573 -0.000086671 12 1 0.000008324 0.000002168 -0.000008242 13 1 0.000014035 0.000043703 0.000083829 14 1 0.000013822 -0.000038639 0.000100547 15 1 0.000014027 -0.000043794 0.000083788 16 1 0.000013829 0.000038536 0.000100587 17 16 -0.000259366 -0.000000029 0.000108070 18 8 -0.001309288 0.000000258 -0.000244051 19 8 0.000720364 0.000000375 -0.000857878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309288 RMS 0.000306248 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 = 0.013418800 at pt 71 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 16.37039 # 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 0.727963 -0.710349 -0.210184 2 6 0 0.728099 0.710430 -0.209441 3 6 0 1.930131 1.409953 -0.147446 4 6 0 3.136585 0.697415 -0.075072 5 6 0 3.136451 -0.697936 -0.075801 6 6 0 1.929862 -1.410167 -0.148919 7 6 0 -0.623952 -1.340281 -0.226520 8 6 0 -0.623696 1.340636 -0.225117 9 1 0 1.936267 2.498290 -0.145301 10 1 0 4.078262 1.241875 -0.014085 11 1 0 4.078025 -1.242640 -0.015382 12 1 0 1.935789 -2.498507 -0.147911 13 1 0 -0.700803 -2.175356 0.498601 14 1 0 -0.845885 -1.810995 -1.205967 15 1 0 -0.700386 2.174966 0.500877 16 1 0 -0.845539 1.812418 -1.204071 17 16 0 -1.733995 0.000085 0.153472 18 8 0 -2.016453 -0.000629 1.571157 19 8 0 -2.839061 0.000679 -0.779533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420779 0.000000 3 C 2.438202 1.392142 0.000000 4 C 2.793119 2.412266 1.403025 0.000000 5 C 2.412266 2.793119 2.429720 1.395352 0.000000 6 C 1.392142 2.438202 2.820121 2.429720 1.403025 7 C 1.491561 2.456369 3.754115 4.279811 3.817847 8 C 2.456369 1.491561 2.555948 3.817847 4.279811 9 H 3.429224 2.158756 1.088356 2.165374 3.414840 10 H 3.882543 3.397675 2.158820 1.089455 2.157240 11 H 3.397675 3.882543 3.415719 2.157240 1.089455 12 H 2.158756 3.429224 3.908464 3.414840 2.165374 13 H 2.165639 3.297096 4.493732 4.827780 4.151774 14 H 2.163331 3.134975 4.381922 4.840569 4.286628 15 H 3.297095 2.165639 2.815171 4.151773 4.827779 16 H 3.134976 2.163331 2.997128 4.286628 4.840570 17 S 2.588089 2.588089 3.937525 4.925551 4.925551 18 O 3.347940 3.347940 4.529776 5.454461 5.454460 19 O 3.681492 3.681492 5.013061 6.057231 6.057231 6 7 8 9 10 6 C 0.000000 7 C 2.555948 0.000000 8 C 3.754115 2.680917 0.000000 9 H 3.908464 4.614753 2.810684 0.000000 10 H 3.415719 5.368750 4.707728 2.486753 0.000000 11 H 2.158820 4.707728 5.368750 4.312605 2.484515 12 H 1.088356 2.810684 4.614753 4.996798 4.312605 13 H 2.815171 1.108628 3.590531 5.404786 5.897438 14 H 2.997129 1.109118 3.308204 5.237873 5.915051 15 H 4.493732 3.590531 1.108628 2.733866 4.896052 16 H 4.381923 3.308204 1.109118 3.054482 5.097588 17 S 3.937525 1.781340 1.781340 4.449845 5.945793 18 O 4.529775 2.639198 2.639198 4.981448 6.418907 19 O 5.013062 2.647774 2.647773 5.426239 7.069360 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.896053 2.733866 0.000000 14 H 5.097588 3.054483 1.749102 0.000000 15 H 5.897437 5.404785 4.350323 4.338476 0.000000 16 H 5.915052 5.237875 4.338476 3.623413 1.749102 17 S 5.945793 4.449844 2.432929 2.432453 2.432929 18 O 6.418907 4.981446 2.758758 3.515689 2.758759 19 O 7.069360 5.426240 3.307704 2.727043 3.307704 16 17 18 19 16 H 0.000000 17 S 2.432453 0.000000 18 O 3.515689 1.445550 0.000000 19 O 2.727042 1.446261 2.490467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169127 0.6852236 0.6091050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4938752544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.100001673332 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075435 -0.000007708 0.000361888 2 6 0.000075437 0.000007316 0.000361894 3 6 0.000094603 -0.000024185 -0.000087890 4 6 0.000108019 0.000010221 -0.000576290 5 6 0.000108019 -0.000009640 -0.000576316 6 6 0.000094608 0.000024258 -0.000087879 7 6 0.000074799 -0.000050123 0.000690955 8 6 0.000074808 0.000049387 0.000691006 9 1 0.000007563 -0.000002119 -0.000007887 10 1 0.000000240 -0.000003459 -0.000082101 11 1 0.000000241 0.000003545 -0.000082102 12 1 0.000007564 0.000002126 -0.000007889 13 1 0.000013395 0.000043292 0.000078838 14 1 0.000013190 -0.000035884 0.000097601 15 1 0.000013385 -0.000043374 0.000078787 16 1 0.000013199 0.000035774 0.000097636 17 16 -0.000239624 -0.000000033 0.000102810 18 8 -0.001237007 0.000000258 -0.000248213 19 8 0.000702124 0.000000349 -0.000804846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237007 RMS 0.000290782 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 = 0.014262155 at pt 71 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 16.61480 # 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 0.729015 -0.710288 -0.203912 2 6 0 0.729150 0.710362 -0.203170 3 6 0 1.931672 1.409864 -0.148987 4 6 0 3.138610 0.697437 -0.085060 5 6 0 3.138476 -0.697948 -0.085789 6 6 0 1.931403 -1.410076 -0.150461 7 6 0 -0.622496 -1.341016 -0.214492 8 6 0 -0.622240 1.341359 -0.213089 9 1 0 1.937762 2.498207 -0.146949 10 1 0 4.080697 1.241905 -0.030867 11 1 0 4.080460 -1.242652 -0.032165 12 1 0 1.937285 -2.498422 -0.149560 13 1 0 -0.698204 -2.169989 0.517865 14 1 0 -0.843952 -1.820525 -1.189865 15 1 0 -0.697789 2.169580 0.520135 16 1 0 -0.843604 1.821931 -1.187960 17 16 0 -1.735256 0.000085 0.154058 18 8 0 -2.032688 -0.000626 1.568721 19 8 0 -2.830486 0.000684 -0.790559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420650 0.000000 3 C 2.438124 1.392228 0.000000 4 C 2.793200 2.412387 1.402974 0.000000 5 C 2.412387 2.793200 2.429658 1.395385 0.000000 6 C 1.392228 2.438124 2.819941 2.429658 1.402974 7 C 1.491479 2.456670 3.754385 4.279949 3.817724 8 C 2.456670 1.491479 2.555635 3.817724 4.279949 9 H 3.429104 2.158771 1.088362 2.165326 3.414800 10 H 3.882625 3.397807 2.158812 1.089454 2.157272 11 H 3.397807 3.882625 3.415666 2.157272 1.089454 12 H 2.158771 3.429104 3.908290 3.414800 2.165326 13 H 2.165328 3.294489 4.491803 4.827711 4.153483 14 H 2.163089 3.139046 4.384396 4.839579 4.282394 15 H 3.294488 2.165328 2.817616 4.153483 4.827711 16 H 3.139046 2.163089 2.991893 4.282394 4.839580 17 S 2.589480 2.589480 3.940264 4.929305 4.929305 18 O 3.357506 3.357507 4.544905 5.473993 5.473993 19 O 3.676912 3.676912 5.007550 6.050892 6.050892 6 7 8 9 10 6 C 0.000000 7 C 2.555635 0.000000 8 C 3.754385 2.682375 0.000000 9 H 3.908290 4.615097 2.810032 0.000000 10 H 3.415666 5.368912 4.707516 2.486753 0.000000 11 H 2.158812 4.707516 5.368912 4.312580 2.484556 12 H 1.088362 2.810032 4.615097 4.996630 4.312580 13 H 2.817616 1.108726 3.587426 5.402069 5.897459 14 H 2.991893 1.109200 3.316739 5.241856 5.913875 15 H 4.491802 3.587426 1.108726 2.738454 4.898787 16 H 4.384397 3.316739 1.109200 3.045825 5.091565 17 S 3.940264 1.781184 1.781184 4.452222 5.949927 18 O 4.544904 2.639154 2.639154 4.995215 6.440190 19 O 5.007550 2.647118 2.647118 5.421074 7.062734 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.898787 2.738453 0.000000 14 H 5.091565 3.045826 1.749202 0.000000 15 H 5.897459 5.402069 4.339569 4.343547 0.000000 16 H 5.913876 5.241857 4.343547 3.642456 1.749202 17 S 5.949926 4.452222 2.432500 2.432113 2.432500 18 O 6.440189 4.995213 2.755228 3.512110 2.755228 19 O 7.062734 5.421074 3.312162 2.724439 3.312162 16 17 18 19 16 H 0.000000 17 S 2.432113 0.000000 18 O 3.512111 1.445592 0.000000 19 O 2.724438 1.446316 2.490519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178842 0.6844092 0.6083151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4469854309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.100149501566 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=2.33D-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 0.000071091 -0.000008113 0.000341857 2 6 0.000071091 0.000007739 0.000341869 3 6 0.000085795 -0.000023675 -0.000084082 4 6 0.000094380 0.000010065 -0.000545685 5 6 0.000094380 -0.000009512 -0.000545703 6 6 0.000085799 0.000023746 -0.000084072 7 6 0.000069936 -0.000046661 0.000658013 8 6 0.000069945 0.000045956 0.000658052 9 1 0.000006846 -0.000002079 -0.000007532 10 1 -0.000001172 -0.000003437 -0.000077632 11 1 -0.000001172 0.000003519 -0.000077629 12 1 0.000006847 0.000002086 -0.000007532 13 1 0.000012756 0.000042821 0.000073872 14 1 0.000012596 -0.000033143 0.000094627 15 1 0.000012747 -0.000042899 0.000073828 16 1 0.000012601 0.000033042 0.000094659 17 16 -0.000220956 -0.000000030 0.000097605 18 8 -0.001166343 0.000000252 -0.000251265 19 8 0.000682830 0.000000323 -0.000753250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166343 RMS 0.000275640 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 = 0.015179701 at pt 71 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 16.85921 # 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 0.730048 -0.710229 -0.197664 2 6 0 0.730184 0.710296 -0.196921 3 6 0 1.933141 1.409778 -0.150542 4 6 0 3.140501 0.697458 -0.095033 5 6 0 3.140367 -0.697959 -0.095762 6 6 0 1.932871 -1.409989 -0.152015 7 6 0 -0.621049 -1.341727 -0.202415 8 6 0 -0.620792 1.342057 -0.201011 9 1 0 1.939185 2.498127 -0.148609 10 1 0 4.082947 1.241933 -0.047611 11 1 0 4.082710 -1.242663 -0.048909 12 1 0 1.938707 -2.498341 -0.151220 13 1 0 -0.695605 -2.164481 0.537182 14 1 0 -0.842056 -1.830053 -1.173596 15 1 0 -0.695191 2.164051 0.539446 16 1 0 -0.841706 1.831441 -1.171681 17 16 0 -1.736458 0.000085 0.154642 18 8 0 -2.048848 -0.000623 1.566122 19 8 0 -2.821715 0.000689 -0.801493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420526 0.000000 3 C 2.438049 1.392312 0.000000 4 C 2.793277 2.412503 1.402925 0.000000 5 C 2.412503 2.793277 2.429599 1.395417 0.000000 6 C 1.392312 2.438049 2.819767 2.429599 1.402925 7 C 1.491400 2.456961 3.754645 4.280077 3.817599 8 C 2.456961 1.491400 2.555329 3.817599 4.280077 9 H 3.428989 2.158786 1.088368 2.165280 3.414762 10 H 3.882703 3.397934 2.158804 1.089453 2.157303 11 H 3.397934 3.882703 3.415613 2.157303 1.089453 12 H 2.158786 3.428989 3.908123 3.414762 2.165280 13 H 2.165025 3.291827 4.489832 4.827639 4.155236 14 H 2.162859 3.143121 4.386897 4.838633 4.278207 15 H 3.291827 2.165025 2.820131 4.155236 4.827639 16 H 3.143121 2.162859 2.986687 4.278207 4.838633 17 S 2.590814 2.590815 3.942883 4.932889 4.932889 18 O 3.367008 3.367009 4.559869 5.493277 5.493277 19 O 3.672198 3.672198 5.001792 6.044219 6.044220 6 7 8 9 10 6 C 0.000000 7 C 2.555329 0.000000 8 C 3.754645 2.683785 0.000000 9 H 3.908123 4.615427 2.809399 0.000000 10 H 3.415613 5.369063 4.707305 2.486754 0.000000 11 H 2.158804 4.707305 5.369063 4.312557 2.484595 12 H 1.088368 2.809399 4.615427 4.996469 4.312557 13 H 2.820131 1.108822 3.584179 5.399291 5.897474 14 H 2.986687 1.109279 3.325231 5.245860 5.912749 15 H 4.489832 3.584179 1.108822 2.743166 4.901586 16 H 4.386897 3.325232 1.109279 3.037186 5.085594 17 S 3.942883 1.781036 1.781036 4.454495 5.953871 18 O 4.559868 2.639109 2.639109 5.008839 6.461192 19 O 5.001792 2.646490 2.646490 5.415683 7.055734 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.901586 2.743166 0.000000 14 H 5.085594 3.037186 1.749300 0.000000 15 H 5.897473 5.399290 4.328533 4.348443 0.000000 16 H 5.912749 5.245860 4.348443 3.661495 1.749300 17 S 5.953870 4.454495 2.432090 2.431785 2.432090 18 O 6.461191 5.008838 2.751775 3.508450 2.751775 19 O 7.055735 5.415683 3.316679 2.721972 3.316679 16 17 18 19 16 H 0.000000 17 S 2.431785 0.000000 18 O 3.508450 1.445636 0.000000 19 O 2.721972 1.446367 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188005 0.6836322 0.6075616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4022119058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.100289565319 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066877 -0.000008480 0.000322369 2 6 0.000066878 0.000008129 0.000322382 3 6 0.000077493 -0.000023185 -0.000080242 4 6 0.000081645 0.000009928 -0.000515729 5 6 0.000081644 -0.000009405 -0.000515745 6 6 0.000077498 0.000023255 -0.000080227 7 6 0.000065202 -0.000043324 0.000625360 8 6 0.000065209 0.000042656 0.000625398 9 1 0.000006171 -0.000002040 -0.000007173 10 1 -0.000002480 -0.000003417 -0.000073264 11 1 -0.000002480 0.000003494 -0.000073261 12 1 0.000006171 0.000002046 -0.000007172 13 1 0.000012120 0.000042291 0.000068949 14 1 0.000012028 -0.000030425 0.000091623 15 1 0.000012112 -0.000042365 0.000068904 16 1 0.000012034 0.000030326 0.000091654 17 16 -0.000203391 -0.000000029 0.000092476 18 8 -0.001097268 0.000000244 -0.000253230 19 8 0.000662536 0.000000300 -0.000703072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097268 RMS 0.000260814 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 = 0.016179278 at pt 71 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 17.10362 # 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 0.731063 -0.710173 -0.191436 2 6 0 0.731199 0.710233 -0.190694 3 6 0 1.934536 1.409695 -0.152108 4 6 0 3.142257 0.697479 -0.104992 5 6 0 3.142124 -0.697970 -0.105722 6 6 0 1.934266 -1.409905 -0.153582 7 6 0 -0.619610 -1.342413 -0.190292 8 6 0 -0.619354 1.342730 -0.188887 9 1 0 1.940534 2.498050 -0.150279 10 1 0 4.085014 1.241960 -0.064316 11 1 0 4.084777 -1.242673 -0.065614 12 1 0 1.940057 -2.498263 -0.152890 13 1 0 -0.693005 -2.158832 0.556546 14 1 0 -0.840195 -1.839574 -1.157162 15 1 0 -0.692592 2.158381 0.558804 16 1 0 -0.839843 1.840944 -1.155237 17 16 0 -1.737601 0.000085 0.155224 18 8 0 -2.064931 -0.000620 1.563360 19 8 0 -2.812750 0.000694 -0.812332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420405 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412615 1.402876 0.000000 5 C 2.412615 2.793352 2.429542 1.395449 0.000000 6 C 1.392393 2.437977 2.819601 2.429542 1.402876 7 C 1.491324 2.457243 3.754893 4.280197 3.817474 8 C 2.457243 1.491324 2.555032 3.817474 4.280197 9 H 3.428879 2.158800 1.088373 2.165236 3.414725 10 H 3.882778 3.398056 2.158796 1.089451 2.157332 11 H 3.398056 3.882778 3.415563 2.157332 1.089451 12 H 2.158800 3.428879 3.907962 3.414725 2.165236 13 H 2.164731 3.289111 4.487822 4.827564 4.157033 14 H 2.162643 3.147198 4.389421 4.837729 4.274067 15 H 3.289111 2.164731 2.822716 4.157033 4.827564 16 H 3.147198 2.162643 2.981513 4.274067 4.837730 17 S 2.592092 2.592092 3.945383 4.936303 4.936303 18 O 3.376442 3.376442 4.574665 5.512310 5.512309 19 O 3.667350 3.667350 4.995789 6.037214 6.037214 6 7 8 9 10 6 C 0.000000 7 C 2.555032 0.000000 8 C 3.754893 2.685144 0.000000 9 H 3.907962 4.615745 2.808786 0.000000 10 H 3.415563 5.369204 4.707096 2.486755 0.000000 11 H 2.158796 4.707096 5.369203 4.312534 2.484633 12 H 1.088373 2.808786 4.615745 4.996314 4.312534 13 H 2.822716 1.108915 3.580786 5.396450 5.897484 14 H 2.981514 1.109354 3.333675 5.249881 5.911670 15 H 4.487821 3.580786 1.108915 2.748004 4.904449 16 H 4.389421 3.333675 1.109354 3.028568 5.079676 17 S 3.945383 1.780895 1.780895 4.456663 5.957626 18 O 4.574665 2.639064 2.639064 5.022317 6.481911 19 O 4.995789 2.645890 2.645890 5.410066 7.048363 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.904449 2.748003 0.000000 14 H 5.079676 3.028569 1.749396 0.000000 15 H 5.897483 5.396450 4.317213 4.353156 0.000000 16 H 5.911671 5.249882 4.353156 3.680519 1.749396 17 S 5.957626 4.456663 2.431699 2.431469 2.431699 18 O 6.481910 5.022316 2.748406 3.504708 2.748406 19 O 7.048363 5.410067 3.321250 2.719645 3.321250 16 17 18 19 16 H 0.000000 17 S 2.431469 0.000000 18 O 3.504708 1.445681 0.000000 19 O 2.719645 1.446413 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): 2.5196630 0.6828925 0.6068441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3595533803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000172 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) = -0.100422012267 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062808 -0.000008841 0.000303402 2 6 0.000062809 0.000008510 0.000303415 3 6 0.000069663 -0.000022719 -0.000076372 4 6 0.000069799 0.000009789 -0.000486401 5 6 0.000069797 -0.000009294 -0.000486415 6 6 0.000069668 0.000022785 -0.000076355 7 6 0.000060585 -0.000040110 0.000593000 8 6 0.000060592 0.000039478 0.000593036 9 1 0.000005535 -0.000002003 -0.000006813 10 1 -0.000003689 -0.000003396 -0.000068995 11 1 -0.000003688 0.000003470 -0.000068992 12 1 0.000005536 0.000002009 -0.000006812 13 1 0.000011488 0.000041704 0.000064066 14 1 0.000011489 -0.000027729 0.000088591 15 1 0.000011480 -0.000041773 0.000064023 16 1 0.000011494 0.000027634 0.000088619 17 16 -0.000186889 -0.000000028 0.000087421 18 8 -0.001029760 0.000000236 -0.000254138 19 8 0.000641283 0.000000278 -0.000654279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029760 RMS 0.000246291 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 = 0.017274307 at pt 71 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 17.34803 # 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 0.732059 -0.710118 -0.185230 2 6 0 0.732195 0.710172 -0.184487 3 6 0 1.935857 1.409617 -0.153685 4 6 0 3.143880 0.697500 -0.114937 5 6 0 3.143747 -0.697980 -0.115666 6 6 0 1.935588 -1.409825 -0.155159 7 6 0 -0.618182 -1.343073 -0.178123 8 6 0 -0.617925 1.343377 -0.176718 9 1 0 1.941810 2.497977 -0.151958 10 1 0 4.086898 1.241986 -0.080983 11 1 0 4.086661 -1.242682 -0.082281 12 1 0 1.941333 -2.498188 -0.154569 13 1 0 -0.690405 -2.153040 0.575951 14 1 0 -0.838368 -1.849082 -1.140566 15 1 0 -0.689994 2.152568 0.578202 16 1 0 -0.838015 1.850435 -1.138631 17 16 0 -1.738685 0.000085 0.155804 18 8 0 -2.080934 -0.000617 1.560436 19 8 0 -2.803593 0.000698 -0.823076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420290 0.000000 3 C 2.437909 1.392471 0.000000 4 C 2.793423 2.412721 1.402830 0.000000 5 C 2.412721 2.793423 2.429487 1.395480 0.000000 6 C 1.392471 2.437909 2.819442 2.429487 1.402830 7 C 1.491252 2.457513 3.755131 4.280308 3.817349 8 C 2.457513 1.491252 2.554745 3.817349 4.280308 9 H 3.428773 2.158814 1.088378 2.165193 3.414690 10 H 3.882850 3.398173 2.158788 1.089450 2.157361 11 H 3.398173 3.882850 3.415515 2.157361 1.089450 12 H 2.158814 3.428773 3.907808 3.414690 2.165193 13 H 2.164445 3.286341 4.485771 4.827489 4.158877 14 H 2.162440 3.151275 4.391967 4.836868 4.269976 15 H 3.286341 2.164445 2.825373 4.158877 4.827489 16 H 3.151275 2.162440 2.976374 4.269976 4.836869 17 S 2.593313 2.593313 3.947762 4.939548 4.939548 18 O 3.385805 3.385805 4.589290 5.531087 5.531087 19 O 3.662368 3.662368 4.989541 6.029878 6.029878 6 7 8 9 10 6 C 0.000000 7 C 2.554745 0.000000 8 C 3.755131 2.686450 0.000000 9 H 3.907808 4.616049 2.808195 0.000000 10 H 3.415515 5.369334 4.706889 2.486756 0.000000 11 H 2.158788 4.706889 5.369334 4.312513 2.484668 12 H 1.088378 2.808195 4.616049 4.996166 4.312513 13 H 2.825372 1.109004 3.577247 5.393549 5.897491 14 H 2.976374 1.109425 3.342064 5.253919 5.910640 15 H 4.485771 3.577247 1.109004 2.752968 4.907381 16 H 4.391968 3.342064 1.109425 3.019977 5.073815 17 S 3.947762 1.780761 1.780761 4.458725 5.961192 18 O 4.589290 2.639019 2.639019 5.035647 6.502344 19 O 4.989541 2.645318 2.645318 5.404225 7.040622 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 4.907381 2.752968 0.000000 14 H 5.073815 3.019977 1.749489 0.000000 15 H 5.897490 5.393549 4.305609 4.357681 0.000000 16 H 5.910640 5.253919 4.357681 3.699517 1.749489 17 S 5.961192 4.458725 2.431329 2.431165 2.431329 18 O 6.502344 5.035646 2.745124 3.500886 2.745124 19 O 7.040622 5.404225 3.325872 2.717462 3.325872 16 17 18 19 16 H 0.000000 17 S 2.431165 0.000000 18 O 3.500886 1.445727 0.000000 19 O 2.717461 1.446455 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): 2.5204733 0.6821901 0.6061627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3190090117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.100546984787 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058893 -0.000009213 0.000284931 2 6 0.000058894 0.000008903 0.000284948 3 6 0.000062278 -0.000022275 -0.000072483 4 6 0.000058820 0.000009631 -0.000457678 5 6 0.000058819 -0.000009164 -0.000457688 6 6 0.000062282 0.000022339 -0.000072458 7 6 0.000056082 -0.000037018 0.000560931 8 6 0.000056089 0.000036421 0.000560967 9 1 0.000004939 -0.000001967 -0.000006455 10 1 -0.000004802 -0.000003377 -0.000064826 11 1 -0.000004802 0.000003446 -0.000064820 12 1 0.000004940 0.000001973 -0.000006451 13 1 0.000010861 0.000041058 0.000059227 14 1 0.000010977 -0.000025060 0.000085529 15 1 0.000010854 -0.000041122 0.000059185 16 1 0.000010981 0.000024969 0.000085556 17 16 -0.000171418 -0.000000027 0.000082441 18 8 -0.000963793 0.000000224 -0.000254014 19 8 0.000619104 0.000000260 -0.000606841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963793 RMS 0.000232062 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 = 0.018486081 at pt 95 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 17.59244 # 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 0.733035 -0.710066 -0.179043 2 6 0 0.733171 0.710113 -0.178301 3 6 0 1.937104 1.409541 -0.155273 4 6 0 3.145370 0.697520 -0.124867 5 6 0 3.145236 -0.697990 -0.125596 6 6 0 1.936835 -1.409748 -0.156746 7 6 0 -0.616763 -1.343705 -0.165912 8 6 0 -0.616506 1.343996 -0.164506 9 1 0 1.943013 2.497907 -0.153645 10 1 0 4.088601 1.242011 -0.097613 11 1 0 4.088363 -1.242690 -0.098911 12 1 0 1.942535 -2.498117 -0.156257 13 1 0 -0.687809 -2.147107 0.595389 14 1 0 -0.836575 -1.858572 -1.123809 15 1 0 -0.687398 2.146614 0.597635 16 1 0 -0.836220 1.859907 -1.121864 17 16 0 -1.739710 0.000084 0.156382 18 8 0 -2.096854 -0.000614 1.557349 19 8 0 -2.794244 0.000703 -0.833721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420180 0.000000 3 C 2.437844 1.392546 0.000000 4 C 2.793491 2.412823 1.402785 0.000000 5 C 2.412823 2.793491 2.429434 1.395510 0.000000 6 C 1.392546 2.437844 2.819290 2.429434 1.402785 7 C 1.491182 2.457772 3.755358 4.280411 3.817225 8 C 2.457772 1.491182 2.554467 3.817225 4.280411 9 H 3.428671 2.158827 1.088383 2.165152 3.414658 10 H 3.882919 3.398284 2.158779 1.089449 2.157388 11 H 3.398284 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428671 3.907662 3.414658 2.165152 13 H 2.164170 3.283518 4.483683 4.827414 4.160769 14 H 2.162250 3.155350 4.394533 4.836049 4.265935 15 H 3.283517 2.164170 2.828102 4.160769 4.827414 16 H 3.155350 2.162250 2.971271 4.265935 4.836050 17 S 2.594474 2.594474 3.950020 4.942623 4.942623 18 O 3.395092 3.395093 4.603741 5.549608 5.549608 19 O 3.657252 3.657252 4.983048 6.022212 6.022212 6 7 8 9 10 6 C 0.000000 7 C 2.554467 0.000000 8 C 3.755358 2.687701 0.000000 9 H 3.907662 4.616339 2.807626 0.000000 10 H 3.415468 5.369454 4.706687 2.486757 0.000000 11 H 2.158779 4.706687 5.369454 4.312492 2.484701 12 H 1.088383 2.807626 4.616339 4.996024 4.312492 13 H 2.828102 1.109090 3.573559 5.390588 5.897496 14 H 2.971271 1.109492 3.350393 5.257969 5.909657 15 H 4.483682 3.573559 1.109090 2.758060 4.910381 16 H 4.394534 3.350393 1.109492 3.011416 5.068012 17 S 3.950020 1.780633 1.780633 4.460682 5.964571 18 O 4.603740 2.638975 2.638975 5.048825 6.522489 19 O 4.983048 2.644774 2.644773 5.398160 7.032514 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.910381 2.758059 0.000000 14 H 5.068012 3.011416 1.749579 0.000000 15 H 5.897496 5.390587 4.293722 4.362011 0.000000 16 H 5.909658 5.257970 4.362012 3.718480 1.749579 17 S 5.964571 4.460682 2.430978 2.430874 2.430978 18 O 6.522489 5.048824 2.741935 3.496987 2.741935 19 O 7.032514 5.398160 3.330542 2.715423 3.330542 16 17 18 19 16 H 0.000000 17 S 2.430874 0.000000 18 O 3.496987 1.445773 0.000000 19 O 2.715423 1.446493 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): 2.5212327 0.6815248 0.6055173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2805781123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.100664619710 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 0.000055097 -0.000009518 0.000266940 2 6 0.000055099 0.000009229 0.000266949 3 6 0.000055404 -0.000021855 -0.000068563 4 6 0.000048645 0.000009527 -0.000429537 5 6 0.000048644 -0.000009088 -0.000429558 6 6 0.000055409 0.000021916 -0.000068551 7 6 0.000051704 -0.000034073 0.000529149 8 6 0.000051711 0.000033510 0.000529181 9 1 0.000004383 -0.000001934 -0.000006091 10 1 -0.000005823 -0.000003359 -0.000060744 11 1 -0.000005822 0.000003424 -0.000060744 12 1 0.000004383 0.000001939 -0.000006094 13 1 0.000010238 0.000040354 0.000054437 14 1 0.000010488 -0.000022420 0.000082437 15 1 0.000010229 -0.000040410 0.000054392 16 1 0.000010493 0.000022328 0.000082459 17 16 -0.000156949 -0.000000026 0.000077547 18 8 -0.000899342 0.000000225 -0.000252850 19 8 0.000596010 0.000000231 -0.000560760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899342 RMS 0.000218115 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 = 0.019813633 at pt 95 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 17.83685 # 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 0.733992 -0.710017 -0.172875 2 6 0 0.734128 0.710057 -0.172133 3 6 0 1.938276 1.409470 -0.156869 4 6 0 3.146726 0.697539 -0.134782 5 6 0 3.146592 -0.697999 -0.135512 6 6 0 1.938007 -1.409676 -0.158343 7 6 0 -0.615353 -1.344309 -0.153659 8 6 0 -0.615096 1.344587 -0.152253 9 1 0 1.944142 2.497841 -0.155340 10 1 0 4.090122 1.242035 -0.114206 11 1 0 4.089885 -1.242697 -0.115506 12 1 0 1.943664 -2.498049 -0.157952 13 1 0 -0.685216 -2.141033 0.614856 14 1 0 -0.834815 -1.868039 -1.106895 15 1 0 -0.684807 2.140519 0.617095 16 1 0 -0.834457 1.869355 -1.104940 17 16 0 -1.740677 0.000084 0.156957 18 8 0 -2.112688 -0.000611 1.554098 19 8 0 -2.784705 0.000708 -0.844265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392618 0.000000 4 C 2.793555 2.412920 1.402741 0.000000 5 C 2.412920 2.793555 2.429385 1.395539 0.000000 6 C 1.392618 2.437782 2.819146 2.429385 1.402741 7 C 1.491116 2.458020 3.755574 4.280507 3.817104 8 C 2.458020 1.491116 2.554201 3.817104 4.280507 9 H 3.428574 2.158839 1.088388 2.165114 3.414627 10 H 3.882983 3.398390 2.158771 1.089448 2.157414 11 H 3.398390 3.882983 3.415424 2.157414 1.089448 12 H 2.158839 3.428574 3.907522 3.414627 2.165114 13 H 2.163904 3.280641 4.481556 4.827342 4.162710 14 H 2.162073 3.159421 4.397118 4.835272 4.261945 15 H 3.280640 2.163904 2.830904 4.162710 4.827342 16 H 3.159421 2.162073 2.966207 4.261945 4.835272 17 S 2.595576 2.595576 3.952157 4.945529 4.945529 18 O 3.404303 3.404303 4.618013 5.567869 5.567869 19 O 3.652002 3.652002 4.976311 6.014217 6.014217 6 7 8 9 10 6 C 0.000000 7 C 2.554201 0.000000 8 C 3.755574 2.688896 0.000000 9 H 3.907522 4.616615 2.807081 0.000000 10 H 3.415424 5.369565 4.706490 2.486759 0.000000 11 H 2.158771 4.706490 5.369565 4.312473 2.484733 12 H 1.088388 2.807081 4.616615 4.995890 4.312473 13 H 2.830904 1.109173 3.569722 5.387567 5.897503 14 H 2.966207 1.109556 3.358658 5.262030 5.908722 15 H 4.481556 3.569722 1.109173 2.763278 4.913453 16 H 4.397118 3.358658 1.109556 3.002890 5.062269 17 S 3.952157 1.780513 1.780513 4.462533 5.967762 18 O 4.618013 2.638933 2.638933 5.061848 6.542344 19 O 4.976311 2.644257 2.644256 5.391872 7.024039 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.913453 2.763278 0.000000 14 H 5.062269 3.002890 1.749666 0.000000 15 H 5.897503 5.387566 4.281553 4.366141 0.000000 16 H 5.908722 5.262030 4.366141 3.737395 1.749666 17 S 5.967762 4.462533 2.430648 2.430595 2.430648 18 O 6.542343 5.061848 2.738842 3.493012 2.738842 19 O 7.024039 5.391872 3.335257 2.713533 3.335257 16 17 18 19 16 H 0.000000 17 S 2.430595 0.000000 18 O 3.493012 1.445820 0.000000 19 O 2.713533 1.446527 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): 2.5219426 0.6808965 0.6049077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2442587524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775048105 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051451 -0.000009824 0.000249391 2 6 0.000051451 0.000009551 0.000249411 3 6 0.000048967 -0.000021454 -0.000064647 4 6 0.000039281 0.000009409 -0.000401971 5 6 0.000039281 -0.000008997 -0.000401967 6 6 0.000048970 0.000021512 -0.000064617 7 6 0.000047439 -0.000031264 0.000497650 8 6 0.000047445 0.000030733 0.000497679 9 1 0.000003863 -0.000001902 -0.000005738 10 1 -0.000006754 -0.000003342 -0.000056759 11 1 -0.000006755 0.000003403 -0.000056750 12 1 0.000003863 0.000001907 -0.000005731 13 1 0.000009618 0.000039587 0.000049690 14 1 0.000010025 -0.000019805 0.000079312 15 1 0.000009612 -0.000039644 0.000049654 16 1 0.000010026 0.000019727 0.000079334 17 16 -0.000143443 -0.000000024 0.000072727 18 8 -0.000836374 0.000000208 -0.000250685 19 8 0.000572034 0.000000217 -0.000515983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836374 RMS 0.000204438 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 = 0.021287632 at pt 95 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 18.08126 # 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 0.734928 -0.709970 -0.166725 2 6 0 0.735064 0.710004 -0.165983 3 6 0 1.939373 1.409402 -0.158474 4 6 0 3.147949 0.697558 -0.144684 5 6 0 3.147815 -0.698008 -0.145413 6 6 0 1.939104 -1.409606 -0.159947 7 6 0 -0.613954 -1.344883 -0.141368 8 6 0 -0.613697 1.345148 -0.139961 9 1 0 1.945197 2.497778 -0.157042 10 1 0 4.091463 1.242059 -0.130765 11 1 0 4.091225 -1.242703 -0.132063 12 1 0 1.944719 -2.497984 -0.159653 13 1 0 -0.682629 -2.134818 0.634344 14 1 0 -0.833086 -1.877477 -1.089826 15 1 0 -0.682221 2.134283 0.636577 16 1 0 -0.832727 1.878776 -1.087861 17 16 0 -1.741584 0.000084 0.157529 18 8 0 -2.128433 -0.000608 1.550684 19 8 0 -2.774977 0.000712 -0.854708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437724 1.392687 0.000000 4 C 2.793616 2.413011 1.402700 0.000000 5 C 2.413011 2.793616 2.429337 1.395566 0.000000 6 C 1.392687 2.437724 2.819009 2.429337 1.402700 7 C 1.491054 2.458255 3.755778 4.280595 3.816985 8 C 2.458255 1.491054 2.553946 3.816985 4.280595 9 H 3.428483 2.158851 1.088392 2.165077 3.414598 10 H 3.883045 3.398491 2.158764 1.089447 2.157439 11 H 3.398491 3.883045 3.415381 2.157439 1.089447 12 H 2.158851 3.428483 3.907390 3.414598 2.165077 13 H 2.163648 3.277711 4.479392 4.827273 4.164703 14 H 2.161910 3.163485 4.399719 4.834536 4.258009 15 H 3.277710 2.163647 2.833781 4.164703 4.827273 16 H 3.163485 2.161910 2.961184 4.258009 4.834536 17 S 2.596619 2.596619 3.954173 4.948265 4.948265 18 O 3.413433 3.413433 4.632105 5.585867 5.585867 19 O 3.646619 3.646618 4.969331 6.005896 6.005896 6 7 8 9 10 6 C 0.000000 7 C 2.553946 0.000000 8 C 3.755778 2.690032 0.000000 9 H 3.907390 4.616876 2.806561 0.000000 10 H 3.415381 5.369668 4.706298 2.486761 0.000000 11 H 2.158764 4.706298 5.369668 4.312455 2.484763 12 H 1.088392 2.806561 4.616876 4.995763 4.312455 13 H 2.833781 1.109253 3.565734 5.384487 5.897512 14 H 2.961185 1.109616 3.366851 5.266099 5.907832 15 H 4.479392 3.565734 1.109253 2.768625 4.916598 16 H 4.399719 3.366851 1.109616 2.994403 5.056588 17 S 3.954173 1.780400 1.780400 4.464278 5.970766 18 O 4.632105 2.638894 2.638894 5.074713 6.561905 19 O 4.969332 2.643767 2.643767 5.385362 7.015200 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 4.916598 2.768624 0.000000 14 H 5.056589 2.994403 1.749750 0.000000 15 H 5.897511 5.384487 4.269101 4.370063 0.000000 16 H 5.907833 5.266099 4.370063 3.756253 1.749750 17 S 5.970766 4.464278 2.430338 2.430329 2.430338 18 O 6.561905 5.074713 2.735851 3.488962 2.735851 19 O 7.015201 5.385362 3.340013 2.711793 3.340013 16 17 18 19 16 H 0.000000 17 S 2.430329 0.000000 18 O 3.488962 1.445868 0.000000 19 O 2.711793 1.446557 2.490769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226042 0.6803052 0.6043338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2100497225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.100878395045 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047956 -0.000010129 0.000232277 2 6 0.000047961 0.000009880 0.000232277 3 6 0.000042948 -0.000021077 -0.000060693 4 6 0.000030707 0.000009281 -0.000374915 5 6 0.000030705 -0.000008895 -0.000374949 6 6 0.000042954 0.000021134 -0.000060684 7 6 0.000043282 -0.000028585 0.000466423 8 6 0.000043287 0.000028091 0.000466452 9 1 0.000003379 -0.000001873 -0.000005375 10 1 -0.000007602 -0.000003326 -0.000052847 11 1 -0.000007600 0.000003381 -0.000052851 12 1 0.000003380 0.000001877 -0.000005379 13 1 0.000009008 0.000038767 0.000045003 14 1 0.000009579 -0.000017237 0.000076162 15 1 0.000008999 -0.000038811 0.000044953 16 1 0.000009585 0.000017145 0.000076178 17 16 -0.000130884 -0.000000026 0.000067986 18 8 -0.000774855 0.000000213 -0.000247533 19 8 0.000547211 0.000000191 -0.000472484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774855 RMS 0.000191020 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 = 0.022934941 at pt 95 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 18.32567 # 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 0.735843 -0.709926 -0.160591 2 6 0 0.735979 0.709953 -0.159849 3 6 0 1.940395 1.409339 -0.160086 4 6 0 3.149039 0.697576 -0.154570 5 6 0 3.148905 -0.698016 -0.155300 6 6 0 1.940126 -1.409541 -0.161560 7 6 0 -0.612566 -1.345428 -0.129040 8 6 0 -0.612309 1.345679 -0.127633 9 1 0 1.946177 2.497719 -0.158749 10 1 0 4.092624 1.242081 -0.147288 11 1 0 4.092387 -1.242709 -0.148588 12 1 0 1.945700 -2.497924 -0.161361 13 1 0 -0.680049 -2.128462 0.653848 14 1 0 -0.831388 -1.886882 -1.072605 15 1 0 -0.679642 2.127907 0.656073 16 1 0 -0.831027 1.888161 -1.070631 17 16 0 -1.742432 0.000084 0.158098 18 8 0 -2.144087 -0.000604 1.547106 19 8 0 -2.765063 0.000717 -0.865047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419880 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793674 2.413097 1.402660 0.000000 5 C 2.413097 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437669 2.818880 2.429293 1.402660 7 C 1.490995 2.458478 3.755970 4.280676 3.816870 8 C 2.458478 1.490995 2.553704 3.816870 4.280676 9 H 3.428396 2.158862 1.088397 2.165042 3.414570 10 H 3.883103 3.398585 2.158756 1.089446 2.157463 11 H 3.398585 3.883103 3.415341 2.157463 1.089446 12 H 2.158862 3.428396 3.907266 3.414570 2.165042 13 H 2.163402 3.274728 4.477192 4.827209 4.166748 14 H 2.161760 3.167541 4.402334 4.833840 4.254126 15 H 3.274728 2.163402 2.836733 4.166748 4.827209 16 H 3.167541 2.161760 2.956205 4.254126 4.833840 17 S 2.597600 2.597600 3.956066 4.950833 4.950833 18 O 3.422480 3.422480 4.646013 5.603600 5.603600 19 O 3.641101 3.641101 4.962109 5.997249 5.997249 6 7 8 9 10 6 C 0.000000 7 C 2.553704 0.000000 8 C 3.755970 2.691107 0.000000 9 H 3.907266 4.617123 2.806068 0.000000 10 H 3.415341 5.369762 4.706114 2.486763 0.000000 11 H 2.158756 4.706114 5.369762 4.312437 2.484790 12 H 1.088397 2.806068 4.617123 4.995643 4.312437 13 H 2.836733 1.109329 3.561595 5.381350 5.897524 14 H 2.956205 1.109671 3.374969 5.270173 5.906989 15 H 4.477192 3.561595 1.109329 2.774099 4.919817 16 H 4.402334 3.374969 1.109671 2.985960 5.050972 17 S 3.956066 1.780294 1.780294 4.465917 5.973583 18 O 4.646013 2.638858 2.638858 5.087418 6.581170 19 O 4.962109 2.643304 2.643304 5.378630 7.006000 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 4.919817 2.774099 0.000000 14 H 5.050972 2.985960 1.749830 0.000000 15 H 5.897524 5.381350 4.256370 4.373773 0.000000 16 H 5.906988 5.270173 4.373773 3.775044 1.749830 17 S 5.973583 4.465917 2.430048 2.430076 2.430048 18 O 6.581170 5.087418 2.732965 3.484840 2.732965 19 O 7.006000 5.378630 3.344806 2.710204 3.344806 16 17 18 19 16 H 0.000000 17 S 2.430076 0.000000 18 O 3.484840 1.445915 0.000000 19 O 2.710204 1.446582 2.490802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232188 0.6797507 0.6037957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1779508286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.100974779408 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044570 -0.000010360 0.000215546 2 6 0.000044571 0.000010124 0.000215571 3 6 0.000037444 -0.000020728 -0.000056760 4 6 0.000022845 0.000009225 -0.000348409 5 6 0.000022844 -0.000008864 -0.000348397 6 6 0.000037446 0.000020779 -0.000056735 7 6 0.000039236 -0.000026065 0.000435462 8 6 0.000039242 0.000025598 0.000435489 9 1 0.000002933 -0.000001844 -0.000005024 10 1 -0.000008364 -0.000003309 -0.000049030 11 1 -0.000008365 0.000003364 -0.000049019 12 1 0.000002933 0.000001849 -0.000005017 13 1 0.000008400 0.000037881 0.000040352 14 1 0.000009158 -0.000014686 0.000072977 15 1 0.000008394 -0.000037927 0.000040321 16 1 0.000009159 0.000014618 0.000072991 17 16 -0.000119201 -0.000000017 0.000063360 18 8 -0.000714753 0.000000189 -0.000243404 19 8 0.000521508 0.000000175 -0.000430272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714753 RMS 0.000177848 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 = 0.024786302 at pt 95 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 18.57008 # 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 0.736738 -0.709885 -0.154473 2 6 0 0.736873 0.709905 -0.153731 3 6 0 1.941341 1.409279 -0.161705 4 6 0 3.149996 0.697594 -0.164443 5 6 0 3.149863 -0.698024 -0.165172 6 6 0 1.941072 -1.409480 -0.163178 7 6 0 -0.611188 -1.345941 -0.116678 8 6 0 -0.610931 1.346179 -0.115270 9 1 0 1.947084 2.497663 -0.160461 10 1 0 4.093606 1.242103 -0.163779 11 1 0 4.093369 -1.242713 -0.165078 12 1 0 1.946606 -2.497866 -0.163072 13 1 0 -0.677477 -2.121968 0.673360 14 1 0 -0.829720 -1.896247 -1.055236 15 1 0 -0.677072 2.121392 0.675579 16 1 0 -0.829357 1.897508 -1.053252 17 16 0 -1.743221 0.000084 0.158664 18 8 0 -2.159646 -0.000601 1.543366 19 8 0 -2.754964 0.000721 -0.875279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419791 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413178 1.402623 0.000000 5 C 2.413178 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818759 2.429251 1.402623 7 C 1.490939 2.458688 3.756151 4.280751 3.816760 8 C 2.458688 1.490939 2.553474 3.816760 4.280751 9 H 3.428315 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398675 2.158749 1.089445 2.157485 11 H 3.398675 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428315 3.907149 3.414545 2.165009 13 H 2.163167 3.271693 4.474958 4.827152 4.168847 14 H 2.161624 3.171586 4.404961 4.833184 4.250298 15 H 3.271693 2.163167 2.839760 4.168847 4.827152 16 H 3.171586 2.161624 2.951270 4.250298 4.833184 17 S 2.598520 2.598520 3.957836 4.953231 4.953231 18 O 3.431440 3.431440 4.659734 5.621067 5.621066 19 O 3.635451 3.635450 4.954645 5.988278 5.988278 6 7 8 9 10 6 C 0.000000 7 C 2.553474 0.000000 8 C 3.756151 2.692120 0.000000 9 H 3.907149 4.617355 2.805601 0.000000 10 H 3.415303 5.369849 4.705938 2.486765 0.000000 11 H 2.158749 4.705938 5.369849 4.312421 2.484816 12 H 1.088400 2.805601 4.617355 4.995531 4.312421 13 H 2.839760 1.109401 3.557304 5.378157 5.897543 14 H 2.951270 1.109723 3.383006 5.274250 5.906189 15 H 4.474958 3.557304 1.109402 2.779701 4.923113 16 H 4.404961 3.383007 1.109723 2.977564 5.045422 17 S 3.957836 1.780195 1.780195 4.467449 5.976214 18 O 4.659734 2.638827 2.638827 5.099959 6.600138 19 O 4.954645 2.642867 2.642867 5.371679 6.996440 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 4.923113 2.779700 0.000000 14 H 5.045423 2.977564 1.749906 0.000000 15 H 5.897543 5.378157 4.243361 4.377265 0.000000 16 H 5.906190 5.274250 4.377265 3.793756 1.749906 17 S 5.976214 4.467449 2.429779 2.429837 2.429779 18 O 6.600138 5.099959 2.730189 3.480648 2.730189 19 O 6.996440 5.371679 3.349633 2.708770 3.349633 16 17 18 19 16 H 0.000000 17 S 2.429837 0.000000 18 O 3.480648 1.445963 0.000000 19 O 2.708770 1.446604 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237875 0.6792329 0.6032931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1479584443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.101064313667 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-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 0.000041341 -0.000010594 0.000199222 2 6 0.000041345 0.000010382 0.000199208 3 6 0.000032330 -0.000020397 -0.000052810 4 6 0.000015733 0.000009148 -0.000322344 5 6 0.000015732 -0.000008814 -0.000322373 6 6 0.000032336 0.000020447 -0.000052795 7 6 0.000035281 -0.000023671 0.000404755 8 6 0.000035287 0.000023243 0.000404782 9 1 0.000002519 -0.000001818 -0.000004664 10 1 -0.000009050 -0.000003296 -0.000045276 11 1 -0.000009048 0.000003344 -0.000045279 12 1 0.000002520 0.000001822 -0.000004670 13 1 0.000007803 0.000036942 0.000035770 14 1 0.000008754 -0.000012194 0.000069761 15 1 0.000007794 -0.000036978 0.000035722 16 1 0.000008758 0.000012109 0.000069773 17 16 -0.000108448 -0.000000027 0.000058831 18 8 -0.000656011 0.000000196 -0.000238376 19 8 0.000495024 0.000000157 -0.000389238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656011 RMS 0.000164911 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 = 0.026895516 at pt 95 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 18.81449 # 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 0.737611 -0.709847 -0.148370 2 6 0 0.737746 0.709860 -0.147627 3 6 0 1.942211 1.409223 -0.163329 4 6 0 3.150822 0.697611 -0.174300 5 6 0 3.150688 -0.698030 -0.175030 6 6 0 1.941942 -1.409423 -0.164803 7 6 0 -0.609821 -1.346422 -0.104283 8 6 0 -0.609564 1.346647 -0.102875 9 1 0 1.947916 2.497612 -0.162177 10 1 0 4.094410 1.242123 -0.180237 11 1 0 4.094172 -1.242717 -0.181537 12 1 0 1.947438 -2.497813 -0.164789 13 1 0 -0.674916 -2.115335 0.692874 14 1 0 -0.828081 -1.905569 -1.037722 15 1 0 -0.674511 2.114739 0.695086 16 1 0 -0.827716 1.906811 -1.035729 17 16 0 -1.743952 0.000083 0.159227 18 8 0 -2.175109 -0.000597 1.539462 19 8 0 -2.744680 0.000725 -0.885404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392871 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392871 2.437569 2.818646 2.429212 1.402587 7 C 1.490887 2.458885 3.756320 4.280819 3.816654 8 C 2.458885 1.490887 2.553258 3.816654 4.280819 9 H 3.428238 2.158883 1.088404 2.164979 3.414521 10 H 3.883208 3.398758 2.158742 1.089444 2.157506 11 H 3.398758 3.883208 3.415268 2.157506 1.089444 12 H 2.158883 3.428238 3.907040 3.414521 2.164979 13 H 2.162942 3.268606 4.472689 4.827103 4.171002 14 H 2.161501 3.175619 4.407599 4.832567 4.246527 15 H 3.268607 2.162942 2.842862 4.171002 4.827103 16 H 3.175618 2.161501 2.946383 4.246527 4.832567 17 S 2.599379 2.599379 3.959484 4.955461 4.955461 18 O 3.440312 3.440312 4.673266 5.638263 5.638263 19 O 3.629667 3.629667 4.946940 5.978985 5.978985 6 7 8 9 10 6 C 0.000000 7 C 2.553258 0.000000 8 C 3.756320 2.693070 0.000000 9 H 3.907040 4.617572 2.805163 0.000000 10 H 3.415268 5.369928 4.705771 2.486768 0.000000 11 H 2.158742 4.705771 5.369928 4.312406 2.484840 12 H 1.088404 2.805163 4.617572 4.995425 4.312406 13 H 2.842862 1.109470 3.552859 5.374908 5.897569 14 H 2.946383 1.109770 3.390958 5.278327 5.905435 15 H 4.472689 3.552860 1.109470 2.785429 4.926485 16 H 4.407599 3.390958 1.109770 2.969221 5.039941 17 S 3.959484 1.780103 1.780103 4.468874 5.978659 18 O 4.673266 2.638800 2.638800 5.112334 6.618805 19 O 4.946940 2.642457 2.642457 5.364509 6.986521 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 4.926485 2.785429 0.000000 14 H 5.039941 2.969221 1.749978 0.000000 15 H 5.897569 5.374908 4.230075 4.380534 0.000000 16 H 5.905434 5.278327 4.380534 3.812380 1.749978 17 S 5.978659 4.468874 2.429530 2.429612 2.429530 18 O 6.618805 5.112334 2.727528 3.476389 2.727528 19 O 6.986521 5.364509 3.354490 2.707492 3.354490 16 17 18 19 16 H 0.000000 17 S 2.429612 0.000000 18 O 3.476389 1.446011 0.000000 19 O 2.707491 1.446621 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243115 0.6787518 0.6028261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1200724873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000128 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147103734 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 0.000038257 -0.000010816 0.000183211 2 6 0.000038257 0.000010614 0.000183232 3 6 0.000027630 -0.000020091 -0.000048880 4 6 0.000009336 0.000009074 -0.000296776 5 6 0.000009334 -0.000008765 -0.000296763 6 6 0.000027631 0.000020135 -0.000048861 7 6 0.000031445 -0.000021443 0.000374303 8 6 0.000031448 0.000021044 0.000374326 9 1 0.000002141 -0.000001793 -0.000004315 10 1 -0.000009655 -0.000003282 -0.000041606 11 1 -0.000009656 0.000003328 -0.000041596 12 1 0.000002141 0.000001798 -0.000004306 13 1 0.000007205 0.000035938 0.000031224 14 1 0.000008371 -0.000009718 0.000066510 15 1 0.000007199 -0.000035974 0.000031195 16 1 0.000008372 0.000009655 0.000066519 17 16 -0.000098587 -0.000000010 0.000054348 18 8 -0.000598609 0.000000171 -0.000232381 19 8 0.000467742 0.000000135 -0.000349383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598609 RMS 0.000152199 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 = 0.029309499 at pt 143 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 19.05890 # 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 0.738462 -0.709811 -0.142279 2 6 0 0.738597 0.709818 -0.141537 3 6 0 1.943005 1.409171 -0.164958 4 6 0 3.151514 0.697627 -0.184144 5 6 0 3.151381 -0.698036 -0.184874 6 6 0 1.942736 -1.409369 -0.166432 7 6 0 -0.608466 -1.346871 -0.091858 8 6 0 -0.608208 1.347083 -0.090449 9 1 0 1.948673 2.497564 -0.163897 10 1 0 4.095035 1.242143 -0.196664 11 1 0 4.094798 -1.242719 -0.197962 12 1 0 1.948196 -2.497763 -0.166508 13 1 0 -0.672366 -2.108566 0.712384 14 1 0 -0.826470 -1.914841 -1.020066 15 1 0 -0.671962 2.107948 0.714589 16 1 0 -0.826104 1.916065 -1.018063 17 16 0 -1.744624 0.000083 0.159786 18 8 0 -2.190472 -0.000594 1.535395 19 8 0 -2.734215 0.000730 -0.895420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419630 0.000000 3 C 2.437525 1.392925 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395663 0.000000 6 C 1.392925 2.437525 2.818541 2.429175 1.402554 7 C 1.490839 2.459069 3.756477 4.280881 3.816554 8 C 2.459069 1.490839 2.553056 3.816554 4.280881 9 H 3.428168 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 3.428168 3.906939 3.414499 2.164950 13 H 2.162729 3.265469 4.470388 4.827063 4.173213 14 H 2.161392 3.179636 4.410245 4.831988 4.242812 15 H 3.265469 2.162729 2.846041 4.173213 4.827063 16 H 3.179636 2.161392 2.941546 4.242812 4.831989 17 S 2.600174 2.600174 3.961009 4.957522 4.957522 18 O 3.449092 3.449092 4.686606 5.655188 5.655187 19 O 3.623751 3.623751 4.938995 5.969371 5.969371 6 7 8 9 10 6 C 0.000000 7 C 2.553056 0.000000 8 C 3.756477 2.693954 0.000000 9 H 3.906939 4.617773 2.804754 0.000000 10 H 3.415234 5.370000 4.705613 2.486770 0.000000 11 H 2.158735 4.705613 5.370000 4.312392 2.484863 12 H 1.088408 2.804754 4.617773 4.995328 4.312392 13 H 2.846041 1.109535 3.548262 5.371606 5.897604 14 H 2.941546 1.109813 3.398819 5.282401 5.904723 15 H 4.470388 3.548262 1.109535 2.791285 4.929936 16 H 4.410245 3.398819 1.109813 2.960933 5.034528 17 S 3.961009 1.780018 1.780018 4.470193 5.980918 18 O 4.686605 2.638780 2.638780 5.124540 6.637170 19 O 4.938995 2.642073 2.642073 5.357121 6.976247 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.929936 2.791284 0.000000 14 H 5.034528 2.960934 1.750046 0.000000 15 H 5.897603 5.371605 4.216515 4.383575 0.000000 16 H 5.904723 5.282401 4.383576 3.830906 1.750046 17 S 5.980918 4.470193 2.429301 2.429401 2.429301 18 O 6.637170 5.124539 2.724985 3.472064 2.724985 19 O 6.976247 5.357121 3.359373 2.706370 3.359373 16 17 18 19 16 H 0.000000 17 S 2.429401 0.000000 18 O 3.472064 1.446058 0.000000 19 O 2.706370 1.446634 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247917 0.6783072 0.6023945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0942910654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000121 0.000000 0.000429 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) = -0.101223248772 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035342 -0.000011069 0.000167548 2 6 0.000035343 0.000010889 0.000167544 3 6 0.000023273 -0.000019806 -0.000044944 4 6 0.000003659 0.000008953 -0.000271596 5 6 0.000003657 -0.000008669 -0.000271627 6 6 0.000023279 0.000019849 -0.000044924 7 6 0.000027692 -0.000019349 0.000344084 8 6 0.000027696 0.000018986 0.000344103 9 1 0.000001796 -0.000001771 -0.000003954 10 1 -0.000010188 -0.000003270 -0.000037993 11 1 -0.000010186 0.000003311 -0.000037998 12 1 0.000001797 0.000001775 -0.000003959 13 1 0.000006618 0.000034879 0.000026749 14 1 0.000008002 -0.000007303 0.000063225 15 1 0.000006611 -0.000034906 0.000026705 16 1 0.000008004 0.000007227 0.000063233 17 16 -0.000089563 -0.000000027 0.000049938 18 8 -0.000542499 0.000000179 -0.000225464 19 8 0.000439666 0.000000123 -0.000310670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542499 RMS 0.000139699 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 = 0.032105343 at pt 143 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 19.30332 # 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 0.739291 -0.709779 -0.136201 2 6 0 0.739427 0.709779 -0.135459 3 6 0 1.943722 1.409124 -0.166591 4 6 0 3.152075 0.697642 -0.193973 5 6 0 3.151942 -0.698042 -0.194703 6 6 0 1.943453 -1.409320 -0.168065 7 6 0 -0.607122 -1.347286 -0.079405 8 6 0 -0.606864 1.347484 -0.077996 9 1 0 1.949356 2.497519 -0.165619 10 1 0 4.095483 1.242162 -0.213059 11 1 0 4.095246 -1.242721 -0.214359 12 1 0 1.948879 -2.497717 -0.168231 13 1 0 -0.669828 -2.101661 0.731884 14 1 0 -0.824886 -1.924059 -1.002272 15 1 0 -0.669427 2.101023 0.734081 16 1 0 -0.824518 1.925264 -1.000259 17 16 0 -1.745237 0.000083 0.160341 18 8 0 -2.205733 -0.000590 1.531166 19 8 0 -2.723569 0.000734 -0.905325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437483 1.392975 0.000000 4 C 2.793868 2.413389 1.402524 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392975 2.437483 2.818444 2.429142 1.402524 7 C 1.490795 2.459238 3.756621 4.280937 3.816461 8 C 2.459238 1.490795 2.552869 3.816461 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415204 2.157544 1.089442 12 H 2.158901 3.428102 3.906845 3.414479 2.164924 13 H 2.162528 3.262282 4.468055 4.827034 4.175481 14 H 2.161297 3.183637 4.412897 4.831447 4.239156 15 H 3.262282 2.162528 2.849295 4.175481 4.827035 16 H 3.183637 2.161297 2.936760 4.239156 4.831447 17 S 2.600907 2.600907 3.962411 4.959415 4.959415 18 O 3.457778 3.457778 4.699750 5.671838 5.671838 19 O 3.617703 3.617703 4.930811 5.959438 5.959438 6 7 8 9 10 6 C 0.000000 7 C 2.552869 0.000000 8 C 3.756621 2.694771 0.000000 9 H 3.906845 4.617959 2.804375 0.000000 10 H 3.415204 5.370065 4.705466 2.486772 0.000000 11 H 2.158729 4.705466 5.370065 4.312380 2.484883 12 H 1.088411 2.804375 4.617959 4.995238 4.312380 13 H 2.849295 1.109596 3.543512 5.368249 5.897649 14 H 2.936760 1.109852 3.406584 5.286470 5.904053 15 H 4.468055 3.543512 1.109596 2.797265 4.933466 16 H 4.412897 3.406584 1.109852 2.952707 5.029187 17 S 3.962411 1.779940 1.779940 4.471404 5.982992 18 O 4.699750 2.638766 2.638766 5.136574 6.655229 19 O 4.930811 2.641713 2.641713 5.349517 6.965619 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 4.933466 2.797266 0.000000 14 H 5.029187 2.952707 1.750109 0.000000 15 H 5.897649 5.368250 4.202685 4.386385 0.000000 16 H 5.904053 5.286470 4.386385 3.849323 1.750109 17 S 5.982992 4.471404 2.429093 2.429205 2.429093 18 O 6.655230 5.136574 2.722564 3.467677 2.722564 19 O 6.965619 5.349517 3.364278 2.705407 3.364278 16 17 18 19 16 H 0.000000 17 S 2.429205 0.000000 18 O 3.467677 1.446104 0.000000 19 O 2.705406 1.446644 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252291 0.6778991 0.6019983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706113733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.101292841031 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 0.000032558 -0.000011290 0.000152173 2 6 0.000032560 0.000011122 0.000152191 3 6 0.000019339 -0.000019545 -0.000041031 4 6 -0.000001351 0.000008855 -0.000246865 5 6 -0.000001353 -0.000008598 -0.000246857 6 6 0.000019340 0.000019585 -0.000041012 7 6 0.000024037 -0.000017411 0.000314081 8 6 0.000024039 0.000017076 0.000314099 9 1 0.000001483 -0.000001750 -0.000003606 10 1 -0.000010646 -0.000003257 -0.000034450 11 1 -0.000010647 0.000003296 -0.000034440 12 1 0.000001482 0.000001754 -0.000003599 13 1 0.000006034 0.000033758 0.000022313 14 1 0.000007652 -0.000004911 0.000059906 15 1 0.000006028 -0.000033783 0.000022284 16 1 0.000007651 0.000004856 0.000059910 17 16 -0.000081414 -0.000000007 0.000045667 18 8 -0.000487615 0.000000152 -0.000217707 19 8 0.000410822 0.000000101 -0.000273055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487615 RMS 0.000127405 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 = 0.035387584 at pt 143 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 19.54773 # 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 0.740098 -0.709749 -0.130134 2 6 0 0.740234 0.709743 -0.129392 3 6 0 1.944363 1.409080 -0.168227 4 6 0 3.152504 0.697657 -0.203789 5 6 0 3.152371 -0.698046 -0.204519 6 6 0 1.944094 -1.409275 -0.169700 7 6 0 -0.605790 -1.347667 -0.066926 8 6 0 -0.605532 1.347852 -0.065517 9 1 0 1.949964 2.497479 -0.167343 10 1 0 4.095754 1.242180 -0.229427 11 1 0 4.095517 -1.242722 -0.230726 12 1 0 1.949487 -2.497675 -0.169954 13 1 0 -0.667307 -2.094623 0.751367 14 1 0 -0.823328 -1.933218 -0.984344 15 1 0 -0.666906 2.093963 0.753557 16 1 0 -0.822958 1.934404 -0.982321 17 16 0 -1.745791 0.000083 0.160893 18 8 0 -2.220889 -0.000586 1.526774 19 8 0 -2.712745 0.000738 -0.915116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393021 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393021 2.437446 2.818356 2.429111 1.402495 7 C 1.490754 2.459394 3.756754 4.280988 3.816374 8 C 2.459394 1.490754 2.552697 3.816374 4.280988 9 H 3.428042 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 3.428042 3.906759 3.414461 2.164900 13 H 2.162338 3.259045 4.465692 4.827018 4.177808 14 H 2.161215 3.187618 4.415554 4.830943 4.235559 15 H 3.259045 2.162338 2.852626 4.177808 4.827018 16 H 3.187619 2.161215 2.932027 4.235559 4.830943 17 S 2.601577 2.601577 3.963689 4.961139 4.961139 18 O 3.466367 3.466367 4.712697 5.688211 5.688211 19 O 3.611525 3.611524 4.922390 5.949187 5.949187 6 7 8 9 10 6 C 0.000000 7 C 2.552697 0.000000 8 C 3.756754 2.695520 0.000000 9 H 3.906759 4.618129 2.804028 0.000000 10 H 3.415175 5.370124 4.705329 2.486774 0.000000 11 H 2.158723 4.705329 5.370124 4.312368 2.484902 12 H 1.088414 2.804028 4.618129 4.995155 4.312368 13 H 2.852626 1.109653 3.538608 5.364842 5.897708 14 H 2.932027 1.109887 3.414250 5.290531 5.903424 15 H 4.465692 3.538608 1.109653 2.803372 4.937077 16 H 4.415554 3.414250 1.109887 2.944545 5.023919 17 S 3.963689 1.779869 1.779869 4.472509 5.984881 18 O 4.712697 2.638760 2.638760 5.148435 6.672982 19 O 4.922390 2.641379 2.641379 5.341698 6.954639 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 4.937077 2.803371 0.000000 14 H 5.023919 2.944545 1.750167 0.000000 15 H 5.897707 5.364842 4.188587 4.388958 0.000000 16 H 5.903425 5.290531 4.388959 3.867622 1.750167 17 S 5.984881 4.472509 2.428905 2.429024 2.428905 18 O 6.672982 5.148434 2.720269 3.463229 2.720269 19 O 6.954639 5.341698 3.369201 2.704602 3.369201 16 17 18 19 16 H 0.000000 17 S 2.429024 0.000000 18 O 3.463229 1.446150 0.000000 19 O 2.704602 1.446649 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256248 0.6775275 0.6016375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0490355029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.101355965787 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029911 -0.000011488 0.000137082 2 6 0.000029912 0.000011340 0.000137089 3 6 0.000015790 -0.000019306 -0.000037118 4 6 -0.000005704 0.000008764 -0.000222467 5 6 -0.000005706 -0.000008529 -0.000222492 6 6 0.000015796 0.000019342 -0.000037100 7 6 0.000020477 -0.000015632 0.000284277 8 6 0.000020481 0.000015333 0.000284293 9 1 0.000001202 -0.000001732 -0.000003255 10 1 -0.000011036 -0.000003247 -0.000030957 11 1 -0.000011034 0.000003281 -0.000030959 12 1 0.000001203 0.000001735 -0.000003258 13 1 0.000005462 0.000032581 0.000017946 14 1 0.000007311 -0.000002582 0.000056548 15 1 0.000005455 -0.000032598 0.000017905 16 1 0.000007313 0.000002514 0.000056551 17 16 -0.000074002 -0.000000025 0.000041479 18 8 -0.000433961 0.000000161 -0.000208975 19 8 0.000381129 0.000000090 -0.000236590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433961 RMS 0.000115301 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 = 0.039277893 at pt 143 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 19.79214 # 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 0.740882 -0.709722 -0.124076 2 6 0 0.741018 0.709710 -0.123334 3 6 0 1.944927 1.409041 -0.169864 4 6 0 3.152801 0.697671 -0.213590 5 6 0 3.152668 -0.698050 -0.214320 6 6 0 1.944658 -1.409234 -0.171338 7 6 0 -0.604469 -1.348014 -0.054423 8 6 0 -0.604212 1.348185 -0.053014 9 1 0 1.950497 2.497443 -0.169067 10 1 0 4.095848 1.242197 -0.245765 11 1 0 4.095611 -1.242722 -0.247065 12 1 0 1.950020 -2.497637 -0.171679 13 1 0 -0.664801 -2.087452 0.770827 14 1 0 -0.821795 -1.942313 -0.966285 15 1 0 -0.664402 2.086772 0.773009 16 1 0 -0.821424 1.943479 -0.964254 17 16 0 -1.746287 0.000082 0.161440 18 8 0 -2.235938 -0.000582 1.522220 19 8 0 -2.701743 0.000742 -0.924793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402470 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818276 2.429083 1.402470 7 C 1.490717 2.459535 3.756873 4.281033 3.816294 8 C 2.459535 1.490717 2.552541 3.816294 4.281033 9 H 3.427988 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427988 3.906682 3.414445 2.164878 13 H 2.162160 3.255759 4.463299 4.827015 4.180194 14 H 2.161148 3.191580 4.418214 4.830475 4.232021 15 H 3.255759 2.162160 2.856033 4.180194 4.827015 16 H 3.191579 2.161148 2.927350 4.232021 4.830474 17 S 2.602182 2.602182 3.964844 4.962695 4.962695 18 O 3.474857 3.474857 4.725443 5.704306 5.704306 19 O 3.605215 3.605215 4.913732 5.938620 5.938620 6 7 8 9 10 6 C 0.000000 7 C 2.552541 0.000000 8 C 3.756873 2.696199 0.000000 9 H 3.906682 4.618282 2.803712 0.000000 10 H 3.415150 5.370176 4.705205 2.486776 0.000000 11 H 2.158718 4.705205 5.370176 4.312357 2.484919 12 H 1.088416 2.803712 4.618282 4.995081 4.312357 13 H 2.856033 1.109706 3.533552 5.361384 5.897779 14 H 2.927350 1.109917 3.421811 5.294582 5.902836 15 H 4.463300 3.533552 1.109706 2.809601 4.940769 16 H 4.418214 3.421811 1.109917 2.936451 5.018724 17 S 3.964844 1.779805 1.779805 4.473506 5.986586 18 O 4.725444 2.638762 2.638762 5.160118 6.690425 19 O 4.913732 2.641068 2.641068 5.333665 6.943309 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 4.940769 2.809601 0.000000 14 H 5.018724 2.936451 1.750221 0.000000 15 H 5.897780 5.361385 4.174224 4.391292 0.000000 16 H 5.902836 5.294582 4.391292 3.885794 1.750220 17 S 5.986586 4.473506 2.428737 2.428858 2.428737 18 O 6.690425 5.160119 2.718104 3.458725 2.718104 19 O 6.943309 5.333665 3.374139 2.703958 3.374139 16 17 18 19 16 H 0.000000 17 S 2.428858 0.000000 18 O 3.458725 1.446195 0.000000 19 O 2.703958 1.446651 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259795 0.6771922 0.6013119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295604922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.101412701065 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= 56 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 0.000027400 -0.000011684 0.000122220 2 6 0.000027402 0.000011550 0.000122234 3 6 0.000012621 -0.000019093 -0.000033218 4 6 -0.000009411 0.000008676 -0.000198452 5 6 -0.000009412 -0.000008468 -0.000198443 6 6 0.000012623 0.000019125 -0.000033198 7 6 0.000017010 -0.000014012 0.000254665 8 6 0.000017013 0.000013742 0.000254676 9 1 0.000000954 -0.000001714 -0.000002908 10 1 -0.000011353 -0.000003238 -0.000027527 11 1 -0.000011355 0.000003269 -0.000027520 12 1 0.000000953 0.000001717 -0.000002902 13 1 0.000004894 0.000031342 0.000013620 14 1 0.000006988 -0.000000282 0.000053154 15 1 0.000004889 -0.000031359 0.000013595 16 1 0.000006986 0.000000233 0.000053155 17 16 -0.000067359 -0.000000002 0.000037359 18 8 -0.000381480 0.000000131 -0.000199323 19 8 0.000350637 0.000000068 -0.000201186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381480 RMS 0.000103384 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 = 0.043988304 at pt 143 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 20.03655 # 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 0.741644 -0.709699 -0.118027 2 6 0 0.741780 0.709680 -0.117285 3 6 0 1.945414 1.409006 -0.171503 4 6 0 3.152967 0.697684 -0.223378 5 6 0 3.152834 -0.698052 -0.224108 6 6 0 1.945144 -1.409198 -0.172976 7 6 0 -0.603161 -1.348325 -0.041900 8 6 0 -0.602903 1.348483 -0.040489 9 1 0 1.950956 2.497410 -0.170791 10 1 0 4.095766 1.242213 -0.262078 11 1 0 4.095529 -1.242721 -0.263376 12 1 0 1.950478 -2.497603 -0.173403 13 1 0 -0.662314 -2.080152 0.790258 14 1 0 -0.820287 -1.951339 -0.948101 15 1 0 -0.661916 2.079450 0.792433 16 1 0 -0.819914 1.952487 -0.946059 17 16 0 -1.746724 0.000082 0.161983 18 8 0 -2.250877 -0.000579 1.517504 19 8 0 -2.690566 0.000746 -0.934354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 C 1.490685 2.459661 3.756981 4.281073 3.816222 8 C 2.459661 1.490685 2.552400 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906613 3.414430 2.164858 13 H 2.161994 3.252426 4.460879 4.827027 4.182641 14 H 2.161093 3.195518 4.420874 4.830041 4.228544 15 H 3.252426 2.161994 2.859516 4.182641 4.827027 16 H 3.195518 2.161093 2.922730 4.228544 4.830041 17 S 2.602724 2.602724 3.965874 4.964083 4.964083 18 O 3.483245 3.483245 4.737988 5.720120 5.720120 19 O 3.598776 3.598776 4.904839 5.927739 5.927739 6 7 8 9 10 6 C 0.000000 7 C 2.552400 0.000000 8 C 3.756980 2.696808 0.000000 9 H 3.906613 4.618420 2.803428 0.000000 10 H 3.415127 5.370222 4.705092 2.486778 0.000000 11 H 2.158713 4.705092 5.370222 4.312348 2.484934 12 H 1.088419 2.803428 4.618420 4.995014 4.312348 13 H 2.859516 1.109755 3.528343 5.357879 5.897867 14 H 2.922730 1.109942 3.429263 5.298620 5.902287 15 H 4.460879 3.528343 1.109755 2.815953 4.944542 16 H 4.420874 3.429263 1.109942 2.928430 5.013605 17 S 3.965874 1.779749 1.779749 4.474396 5.988106 18 O 4.737987 2.638774 2.638774 5.171623 6.707557 19 O 4.904839 2.640781 2.640781 5.325419 6.931631 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 4.944542 2.815953 0.000000 14 H 5.013605 2.928430 1.750268 0.000000 15 H 5.897867 5.357878 4.159602 4.393382 0.000000 16 H 5.902287 5.298620 4.393382 3.903827 1.750268 17 S 5.988106 4.474396 2.428590 2.428707 2.428590 18 O 6.707557 5.171623 2.716072 3.454166 2.716072 19 O 6.931631 5.325419 3.379087 2.703474 3.379087 16 17 18 19 16 H 0.000000 17 S 2.428707 0.000000 18 O 3.454166 1.446239 0.000000 19 O 2.703474 1.446649 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262940 0.6768932 0.6010216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121858455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000096 0.000000 0.000441 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) = -0.101463117647 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=1.33D-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 0.000025032 -0.000011864 0.000107591 2 6 0.000025023 0.000011746 0.000107601 3 6 0.000009820 -0.000018903 -0.000029335 4 6 -0.000012478 0.000008583 -0.000174725 5 6 -0.000012490 -0.000008392 -0.000174739 6 6 0.000009824 0.000018924 -0.000029314 7 6 0.000013633 -0.000012545 0.000225212 8 6 0.000013632 0.000012315 0.000225230 9 1 0.000000734 -0.000001697 -0.000002563 10 1 -0.000011611 -0.000003232 -0.000024127 11 1 -0.000011604 0.000003256 -0.000024142 12 1 0.000000736 0.000001703 -0.000002563 13 1 0.000004340 0.000030044 0.000009362 14 1 0.000006670 0.000001955 0.000049723 15 1 0.000004332 -0.000030055 0.000009325 16 1 0.000006673 -0.000002018 0.000049720 17 16 -0.000061468 -0.000000017 0.000033279 18 8 -0.000330140 0.000000139 -0.000188717 19 8 0.000319341 0.000000059 -0.000166819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330140 RMS 0.000091651 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 = 0.049810574 at pt 143 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 20.28096 # 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 0.742384 -0.709678 -0.111986 2 6 0 0.742519 0.709653 -0.111244 3 6 0 1.945823 1.408975 -0.173141 4 6 0 3.153001 0.697696 -0.233152 5 6 0 3.152868 -0.698054 -0.233882 6 6 0 1.945554 -1.409165 -0.174614 7 6 0 -0.601866 -1.348600 -0.029357 8 6 0 -0.601608 1.348745 -0.027947 9 1 0 1.951339 2.497381 -0.172514 10 1 0 4.095508 1.242228 -0.278363 11 1 0 4.095271 -1.242719 -0.279663 12 1 0 1.950862 -2.497573 -0.175126 13 1 0 -0.659846 -2.072723 0.809654 14 1 0 -0.818803 -1.960293 -0.929794 15 1 0 -0.659450 2.072001 0.811821 16 1 0 -0.818428 1.961420 -0.927744 17 16 0 -1.747102 0.000082 0.162522 18 8 0 -2.265704 -0.000574 1.512627 19 8 0 -2.679216 0.000749 -0.943797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490656 2.459773 3.757075 4.281108 3.816158 8 C 2.459773 1.490656 2.552276 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161841 3.249045 4.458432 4.827055 4.185148 14 H 2.161053 3.199432 4.423533 4.829642 4.225128 15 H 3.249046 2.161841 2.863075 4.185148 4.827056 16 H 3.199432 2.161053 2.918168 4.225128 4.829641 17 S 2.603201 2.603201 3.966780 4.965303 4.965303 18 O 3.491530 3.491530 4.750326 5.735651 5.735651 19 O 3.592209 3.592209 4.895713 5.916546 5.916545 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697346 0.000000 9 H 3.906551 4.618541 2.803178 0.000000 10 H 3.415106 5.370262 4.704993 2.486780 0.000000 11 H 2.158709 4.704993 5.370262 4.312340 2.484947 12 H 1.088421 2.803178 4.618541 4.994955 4.312340 13 H 2.863075 1.109799 3.522983 5.354325 5.897972 14 H 2.918168 1.109963 3.436602 5.302643 5.901776 15 H 4.458432 3.522983 1.109799 2.822425 4.948399 16 H 4.423533 3.436602 1.109963 2.920486 5.008563 17 S 3.966780 1.779699 1.779699 4.475179 5.989441 18 O 4.750326 2.638796 2.638796 5.182946 6.724375 19 O 4.895712 2.640517 2.640517 5.316963 6.919607 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.948399 2.822425 0.000000 14 H 5.008563 2.920486 1.750311 0.000000 15 H 5.897972 5.354325 4.144725 4.395226 0.000000 16 H 5.901775 5.302643 4.395226 3.921714 1.750311 17 S 5.989441 4.475179 2.428462 2.428573 2.428462 18 O 6.724375 5.182947 2.714176 3.449557 2.714176 19 O 6.919607 5.316963 3.384041 2.703150 3.384041 16 17 18 19 16 H 0.000000 17 S 2.428573 0.000000 18 O 3.449557 1.446282 0.000000 19 O 2.703150 1.446644 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265690 0.6766304 0.6007665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9969100124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.101507278908 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022782 -0.000012023 0.000093153 2 6 0.000022785 0.000011919 0.000093175 3 6 0.000007401 -0.000018727 -0.000025477 4 6 -0.000014942 0.000008502 -0.000151303 5 6 -0.000014941 -0.000008343 -0.000151298 6 6 0.000007402 0.000018754 -0.000025450 7 6 0.000010341 -0.000011259 0.000195914 8 6 0.000010342 0.000011050 0.000195923 9 1 0.000000546 -0.000001686 -0.000002227 10 1 -0.000011794 -0.000003223 -0.000020793 11 1 -0.000011796 0.000003248 -0.000020783 12 1 0.000000545 0.000001688 -0.000002224 13 1 0.000003791 0.000028689 0.000005146 14 1 0.000006366 0.000004163 0.000046251 15 1 0.000003787 -0.000028696 0.000005124 16 1 0.000006363 -0.000004204 0.000046246 17 16 -0.000056311 0.000000000 0.000029276 18 8 -0.000279889 0.000000110 -0.000177185 19 8 0.000287223 0.000000039 -0.000133469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287223 RMS 0.000080106 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 = 0.057215866 at pt 143 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 20.52538 # 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 0.743100 -0.709661 -0.105950 2 6 0 0.743236 0.709630 -0.105208 3 6 0 1.946156 1.408948 -0.174778 4 6 0 3.152904 0.697707 -0.242913 5 6 0 3.152771 -0.698055 -0.243643 6 6 0 1.945886 -1.409137 -0.176251 7 6 0 -0.600583 -1.348839 -0.016797 8 6 0 -0.600325 1.348971 -0.015386 9 1 0 1.951648 2.497357 -0.174236 10 1 0 4.095075 1.242242 -0.294625 11 1 0 4.094837 -1.242716 -0.295924 12 1 0 1.951171 -2.497546 -0.176847 13 1 0 -0.657400 -2.065169 0.829008 14 1 0 -0.817341 -1.969168 -0.911371 15 1 0 -0.657005 2.064426 0.831168 16 1 0 -0.816964 1.970276 -0.909311 17 16 0 -1.747422 0.000082 0.163056 18 8 0 -2.280416 -0.000570 1.507588 19 8 0 -2.667695 0.000753 -0.953121 --------------------------------------------------------------------- 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 3.816103 8 C 2.459870 1.490631 2.552169 3.816103 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 H 2.161700 3.245620 4.455960 4.827102 4.187717 14 H 2.161026 3.203319 4.426189 4.829275 4.221774 15 H 3.245620 2.161700 2.866709 4.187717 4.827102 16 H 3.203319 2.161026 2.913667 4.221774 4.829275 17 S 2.603613 2.603613 3.967562 4.966355 4.966355 18 O 3.499709 3.499709 4.762458 5.750896 5.750896 19 O 3.585514 3.585514 4.886353 5.905041 5.905041 6 7 8 9 10 6 C 0.000000 7 C 2.552169 0.000000 8 C 3.757157 2.697810 0.000000 9 H 3.906498 4.618646 2.802961 0.000000 10 H 3.415089 5.370297 4.704906 2.486782 0.000000 11 H 2.158705 4.704906 5.370297 4.312332 2.484958 12 H 1.088422 2.802961 4.618646 4.994904 4.312332 13 H 2.866709 1.109839 3.517472 5.350726 5.898095 14 H 2.913668 1.109980 3.443825 5.306648 5.901301 15 H 4.455960 3.517472 1.109839 2.829017 4.952338 16 H 4.426189 3.443825 1.109980 2.912621 5.003598 17 S 3.967562 1.779656 1.779656 4.475854 5.990593 18 O 4.762458 2.638829 2.638829 5.194087 6.740878 19 O 4.886353 2.640276 2.640276 5.308297 6.907240 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.952338 2.829017 0.000000 14 H 5.003598 2.912621 1.750348 0.000000 15 H 5.898095 5.350726 4.129596 4.396821 0.000000 16 H 5.901301 5.306648 4.396821 3.939445 1.750348 17 S 5.990593 4.475854 2.428354 2.428454 2.428354 18 O 6.740877 5.194086 2.712419 3.444899 2.712419 19 O 6.907240 5.308297 3.388998 2.702988 3.388998 16 17 18 19 16 H 0.000000 17 S 2.428454 0.000000 18 O 3.444899 1.446323 0.000000 19 O 2.702988 1.446635 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268051 0.6764038 0.6005465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837300015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.101545240724 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-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 0.000020659 -0.000012144 0.000078891 2 6 0.000020660 0.000012060 0.000078897 3 6 0.000005359 -0.000018582 -0.000021623 4 6 -0.000016799 0.000008444 -0.000128117 5 6 -0.000016801 -0.000008306 -0.000128137 6 6 0.000005365 0.000018603 -0.000021615 7 6 0.000007120 -0.000010119 0.000166745 8 6 0.000007124 0.000009944 0.000166758 9 1 0.000000385 -0.000001675 -0.000001888 10 1 -0.000011918 -0.000003217 -0.000017480 11 1 -0.000011916 0.000003238 -0.000017482 12 1 0.000000387 0.000001676 -0.000001887 13 1 0.000003254 0.000027278 0.000000997 14 1 0.000006069 0.000006304 0.000042737 15 1 0.000003247 -0.000027279 0.000000961 16 1 0.000006070 -0.000006358 0.000042730 17 16 -0.000051909 -0.000000019 0.000025388 18 8 -0.000230654 0.000000118 -0.000164800 19 8 0.000254298 0.000000033 -0.000101076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254298 RMS 0.000068769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066968619 at pt 286 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 20.76979 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001427 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 0.697258 -0.732299 -0.668029 2 6 0 0.697532 0.733161 -0.667469 3 6 0 1.846465 1.414189 -0.077104 4 6 0 2.895621 0.724647 0.427359 5 6 0 2.895366 -0.725722 0.426646 6 6 0 1.845901 -1.414377 -0.078374 7 6 0 -0.429936 -1.420757 -1.024614 8 6 0 -0.429114 1.422506 -1.023461 9 1 0 1.828847 2.504077 -0.077282 10 1 0 3.763072 1.230529 0.850165 11 1 0 3.762755 -1.232333 0.848707 12 1 0 1.827777 -2.504253 -0.079454 13 1 0 -0.544971 -2.474775 -0.799621 14 1 0 -1.142524 -1.087973 -1.773770 15 1 0 -0.543570 2.476481 -0.798161 16 1 0 -1.142270 1.089946 -1.772180 17 16 0 -1.775115 -0.000057 0.359461 18 8 0 -1.376380 -0.001098 1.724269 19 8 0 -3.084115 0.000094 -0.201434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465460 0.000000 3 C 2.505450 1.460267 0.000000 4 C 2.855760 2.455671 1.353026 0.000000 5 C 2.455613 2.855854 2.435811 1.450369 0.000000 6 C 1.460242 2.505535 2.828566 2.435796 1.353021 7 C 1.368098 2.457254 3.757219 4.215485 3.694166 8 C 2.457281 1.367939 2.464532 3.694015 4.215431 9 H 3.479023 2.182737 1.090030 2.135191 3.438460 10 H 3.944214 3.456607 2.137041 1.089566 2.181559 11 H 3.456558 3.944306 3.396082 2.181565 1.089566 12 H 2.182731 3.479090 3.918487 3.438451 2.135195 13 H 2.143985 3.442692 4.622233 4.855868 4.049548 14 H 2.175767 2.815357 4.251299 4.943397 4.612766 15 H 3.442797 2.143963 2.713052 4.049550 4.855979 16 H 2.814887 2.175443 3.451225 4.612590 4.943076 17 S 2.775705 2.775999 3.912354 4.727111 4.726996 18 O 3.249263 3.249716 3.954075 4.523126 4.522910 19 O 3.879806 3.880132 5.130861 6.056204 6.056029 6 7 8 9 10 6 C 0.000000 7 C 2.464720 0.000000 8 C 3.757232 2.843263 0.000000 9 H 3.918491 4.626430 2.676460 0.000000 10 H 3.396065 5.303341 4.595841 2.494656 0.000000 11 H 2.137042 4.596030 5.303296 4.307924 2.462862 12 H 1.090027 2.676670 4.626461 5.008330 4.307918 13 H 2.713100 1.083887 3.905423 5.562891 5.916951 14 H 3.451317 1.086168 2.715589 4.960841 6.027052 15 H 4.622384 3.905464 1.083846 2.479676 4.776666 16 H 4.250857 2.714757 1.086172 3.701349 5.564067 17 S 3.912002 2.396572 2.397473 4.410212 5.694440 18 O 3.953476 3.235358 3.236353 4.449154 5.356765 19 O 5.130393 3.121075 3.122181 5.515663 7.035894 11 12 13 14 15 11 H 0.000000 12 H 2.494675 0.000000 13 H 4.776730 2.479807 0.000000 14 H 5.564170 3.701249 1.797013 0.000000 15 H 5.917086 5.563051 4.951256 3.743780 0.000000 16 H 6.026716 4.960320 3.742977 2.177920 1.797118 17 S 5.694371 4.409589 2.996824 2.476773 2.998338 18 O 5.356608 4.448125 3.630473 3.670458 3.632441 19 O 7.035716 5.514827 3.595839 2.725052 3.597630 16 17 18 19 16 H 0.000000 17 S 2.476387 0.000000 18 O 3.670197 1.421862 0.000000 19 O 2.725029 1.424109 2.573848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9896283 0.6993693 0.6533435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4249184767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= -0.014257 0.000022 -0.026980 Rot= 0.999997 0.000030 0.002403 0.000001 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376874650755E-02 A.U. after 21 cycles NFock= 20 Conv=0.23D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=5.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.56D-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=1.57D-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=8.16D-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=2.86D-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 0.000104703 -0.000126659 -0.000166684 2 6 0.000242430 0.000079809 -0.000098614 3 6 0.000009559 0.000129381 0.000065766 4 6 0.000044910 -0.000031060 0.000110297 5 6 0.000058370 0.000038610 0.000104701 6 6 -0.000026003 -0.000127310 0.000074116 7 6 0.001524061 -0.001589656 -0.002322834 8 6 0.001405105 0.001581822 -0.002382582 9 1 0.000010551 0.000008590 0.000034929 10 1 0.000001742 -0.000010498 0.000009866 11 1 -0.000001830 0.000010758 0.000017541 12 1 0.000011890 -0.000009029 0.000028417 13 1 0.000267507 -0.000145698 -0.000382978 14 1 0.000091873 -0.000078294 0.000251734 15 1 0.000258653 0.000149053 -0.000369498 16 1 0.000082552 0.000119946 0.000228749 17 16 -0.003906880 -0.000002209 0.004214390 18 8 0.000254264 -0.000000387 0.000987024 19 8 -0.000433457 0.000002831 -0.000404339 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214390 RMS 0.000987975 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 = 0.000004453 at pt 19 Maximum DWI gradient std dev = 0.067287880 at pt 16 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 0.24435 # 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 0.695895 -0.734449 -0.669600 2 6 0 0.696216 0.735295 -0.668984 3 6 0 1.847475 1.414724 -0.076084 4 6 0 2.895457 0.725422 0.427757 5 6 0 2.895173 -0.726493 0.427057 6 6 0 1.846871 -1.414898 -0.077350 7 6 0 -0.418348 -1.429209 -1.037585 8 6 0 -0.417667 1.430872 -1.036434 9 1 0 1.829617 2.504701 -0.075663 10 1 0 3.763373 1.230159 0.851013 11 1 0 3.762923 -1.231979 0.849759 12 1 0 1.828559 -2.504869 -0.077924 13 1 0 -0.528253 -2.485767 -0.822958 14 1 0 -1.147957 -1.087119 -1.765225 15 1 0 -0.527081 2.487302 -0.820971 16 1 0 -1.147649 1.089634 -1.764053 17 16 0 -1.783615 -0.000047 0.368694 18 8 0 -1.375383 -0.001094 1.728717 19 8 0 -3.086150 0.000111 -0.203160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469744 0.000000 3 C 2.509451 1.462379 0.000000 4 C 2.858932 2.457560 1.351762 0.000000 5 C 2.457549 2.858941 2.436316 1.451916 0.000000 6 C 1.462367 2.509456 2.829622 2.436316 1.351764 7 C 1.363686 2.462355 3.761169 4.215562 3.690313 8 C 2.462358 1.363665 2.460366 3.690299 4.215560 9 H 3.482842 2.183444 1.090124 2.134311 3.439296 10 H 3.947324 3.458718 2.136407 1.089579 2.182200 11 H 3.458706 3.947333 3.395757 2.182201 1.089579 12 H 2.183436 3.482845 3.919639 3.439297 2.134313 13 H 2.142236 3.449388 4.627714 4.857759 4.046904 14 H 2.173606 2.814944 4.252650 4.944055 4.613356 15 H 3.449386 2.142215 2.709944 4.046889 4.857765 16 H 2.814917 2.173607 3.453359 4.613392 4.944056 17 S 2.786642 2.786945 3.922273 4.735347 4.735208 18 O 3.252680 3.253115 3.955839 4.523317 4.523071 19 O 3.880852 3.881208 5.133998 6.058363 6.058164 6 7 8 9 10 6 C 0.000000 7 C 2.460381 0.000000 8 C 3.761168 2.860081 0.000000 9 H 3.919638 4.631877 2.669546 0.000000 10 H 3.395756 5.303378 4.591714 2.494514 0.000000 11 H 2.136409 4.591730 5.303380 4.307768 2.462139 12 H 1.090124 2.669566 4.631882 5.009571 4.307767 13 H 2.709965 1.083725 3.924012 5.569810 5.918475 14 H 3.453311 1.085733 2.721165 4.962030 6.027905 15 H 4.627719 3.924003 1.083715 2.471804 4.773252 16 H 4.252622 2.721066 1.085701 3.703672 5.565649 17 S 3.921886 2.425712 2.426464 4.418899 5.702202 18 O 3.955204 3.256970 3.257883 4.450485 5.356599 19 O 5.133495 3.139489 3.140418 5.518514 7.038484 11 12 13 14 15 11 H 0.000000 12 H 2.494515 0.000000 13 H 4.773276 2.471842 0.000000 14 H 5.565597 3.703599 1.796696 0.000000 15 H 5.918490 5.569822 4.973070 3.748811 0.000000 16 H 6.027903 4.961984 3.748707 2.176753 1.796659 17 S 5.702031 4.418303 3.028989 2.477781 3.030031 18 O 5.356288 4.449503 3.660912 3.665897 3.662327 19 O 7.038216 5.517696 3.620300 2.716377 3.621691 16 17 18 19 16 H 0.000000 17 S 2.477997 0.000000 18 O 3.666196 1.419970 0.000000 19 O 2.716843 1.422538 2.580480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9742443 0.6973499 0.6518579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1173627821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000256 0.000004 -0.000260 Rot= 1.000000 -0.000003 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) = 0.318124630553E-02 A.U. after 15 cycles NFock= 14 Conv=0.81D-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=9.83D-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=4.94D-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=5.14D-08 Max=6.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053973 -0.000358841 -0.000334551 2 6 -0.000059437 0.000359328 -0.000332603 3 6 0.000139308 0.000159830 0.000197597 4 6 0.000027502 0.000083842 0.000156712 5 6 0.000025555 -0.000083722 0.000161371 6 6 0.000140579 -0.000160244 0.000197271 7 6 0.002757449 -0.002295886 -0.003680992 8 6 0.002756834 0.002290454 -0.003662952 9 1 0.000020696 0.000013802 0.000036008 10 1 0.000002963 -0.000010690 0.000023511 11 1 0.000002475 0.000010738 0.000024511 12 1 0.000020704 -0.000013903 0.000036338 13 1 0.000409648 -0.000216376 -0.000588251 14 1 0.000013962 -0.000086130 0.000248823 15 1 0.000408232 0.000218898 -0.000585604 16 1 0.000010008 0.000082301 0.000244279 17 16 -0.006249473 0.000004296 0.006824337 18 8 0.000341250 -0.000000073 0.001647172 19 8 -0.000714281 0.000002374 -0.000612975 ------------------------------------------------------------------- Cartesian Forces: Max 0.006824337 RMS 0.001589503 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 = 0.000003111 at pt 14 Maximum DWI gradient std dev = 0.030226710 at pt 12 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 0.48868 # 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 0.694921 -0.736271 -0.671095 2 6 0 0.695236 0.737115 -0.670468 3 6 0 1.848390 1.415169 -0.075193 4 6 0 2.895364 0.726050 0.428271 5 6 0 2.895076 -0.727120 0.427584 6 6 0 1.847790 -1.415345 -0.076457 7 6 0 -0.407174 -1.437150 -1.050807 8 6 0 -0.406515 1.438801 -1.049613 9 1 0 1.830410 2.505224 -0.074197 10 1 0 3.763528 1.229845 0.852150 11 1 0 3.763064 -1.231663 0.850932 12 1 0 1.829355 -2.505394 -0.076450 13 1 0 -0.510779 -2.496432 -0.847517 14 1 0 -1.152020 -1.087471 -1.758531 15 1 0 -0.509645 2.497963 -0.845473 16 1 0 -1.151709 1.089958 -1.757360 17 16 0 -1.792195 -0.000042 0.378103 18 8 0 -1.374531 -0.001096 1.733395 19 8 0 -3.088175 0.000116 -0.204806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473385 0.000000 3 C 2.512823 1.464198 0.000000 4 C 2.861632 2.459251 1.350746 0.000000 5 C 2.459239 2.861642 2.436747 1.453171 0.000000 6 C 1.464187 2.512830 2.830515 2.436747 1.350747 7 C 1.360157 2.467264 3.764985 4.215906 3.687090 8 C 2.467261 1.360136 2.456553 3.687081 4.215902 9 H 3.486102 2.184118 1.090204 2.133556 3.439963 10 H 3.949966 3.460573 2.135898 1.089583 2.182700 11 H 3.460561 3.949977 3.395498 2.182702 1.089583 12 H 2.184111 3.486107 3.920609 3.439963 2.133557 13 H 2.140796 3.455668 4.632795 4.859407 4.044279 14 H 2.171877 2.815199 4.254326 4.944924 4.613885 15 H 3.455670 2.140783 2.706678 4.044278 4.859419 16 H 2.815160 2.171875 3.454858 4.613915 4.944919 17 S 2.797963 2.798252 3.932196 4.743726 4.743585 18 O 3.256484 3.256907 3.957779 4.523725 4.523471 19 O 3.882204 3.882551 5.137008 6.060569 6.060369 6 7 8 9 10 6 C 0.000000 7 C 2.456562 0.000000 8 C 3.764981 2.875951 0.000000 9 H 3.920608 4.637118 2.663180 0.000000 10 H 3.395496 5.303665 4.587987 2.494324 0.000000 11 H 2.135899 4.587998 5.303664 4.307591 2.461508 12 H 1.090204 2.663189 4.637115 5.010618 4.307590 13 H 2.706683 1.083578 3.941799 5.576357 5.919773 14 H 3.454813 1.085331 2.727708 4.963801 6.028948 15 H 4.632803 3.941798 1.083574 2.463895 4.769702 16 H 4.254289 2.727604 1.085317 3.705274 5.566747 17 S 3.931819 2.454658 2.455352 4.427664 5.709939 18 O 3.957147 3.278691 3.279556 4.452041 5.356440 19 O 5.136512 3.157407 3.158292 5.521332 7.040967 11 12 13 14 15 11 H 0.000000 12 H 2.494326 0.000000 13 H 4.769707 2.463910 0.000000 14 H 5.566699 3.705199 1.796193 0.000000 15 H 5.919793 5.576369 4.994396 3.755217 0.000000 16 H 6.028940 4.963744 3.755103 2.177429 1.796180 17 S 5.709761 4.427079 3.062048 2.481437 3.063022 18 O 5.356110 4.451059 3.692408 3.663778 3.693762 19 O 7.040692 5.520521 3.645380 2.710277 3.646712 16 17 18 19 16 H 0.000000 17 S 2.481638 0.000000 18 O 3.664071 1.418189 0.000000 19 O 2.710734 1.421037 2.587122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9590182 0.6952415 0.6503830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8051724860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000301 0.000000 -0.000325 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) = 0.238001343848E-02 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083308 -0.000412571 -0.000427488 2 6 -0.000084644 0.000411526 -0.000424077 3 6 0.000207067 0.000146735 0.000222474 4 6 0.000030397 0.000104003 0.000210247 5 6 0.000029314 -0.000103677 0.000213649 6 6 0.000207924 -0.000147280 0.000223147 7 6 0.003408386 -0.002610959 -0.004504474 8 6 0.003401090 0.002607985 -0.004491376 9 1 0.000022785 0.000012897 0.000043323 10 1 0.000001285 -0.000010470 0.000035292 11 1 0.000000956 0.000010550 0.000036135 12 1 0.000022865 -0.000012972 0.000043523 13 1 0.000515894 -0.000253762 -0.000739766 14 1 0.000007592 -0.000091170 0.000218483 15 1 0.000514954 0.000253648 -0.000738236 16 1 0.000007553 0.000090809 0.000218406 17 16 -0.007671684 0.000003550 0.008438557 18 8 0.000339846 -0.000000800 0.002124686 19 8 -0.000878270 0.000001956 -0.000702505 ------------------------------------------------------------------- Cartesian Forces: Max 0.008438557 RMS 0.001947355 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 = 0.000002229 at pt 67 Maximum DWI gradient std dev = 0.016393685 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 0.73304 # 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 0.694283 -0.737776 -0.672546 2 6 0 0.694594 0.738617 -0.671909 3 6 0 1.849251 1.415503 -0.074441 4 6 0 2.895349 0.726540 0.428885 5 6 0 2.895057 -0.727609 0.428206 6 6 0 1.848654 -1.415681 -0.075703 7 6 0 -0.396315 -1.444572 -1.064237 8 6 0 -0.395676 1.446216 -1.063006 9 1 0 1.831144 2.505619 -0.072718 10 1 0 3.763576 1.229577 0.853525 11 1 0 3.763103 -1.231393 0.852333 12 1 0 1.830091 -2.505792 -0.074963 13 1 0 -0.492543 -2.506721 -0.873375 14 1 0 -1.154672 -1.088519 -1.753580 15 1 0 -0.491436 2.508249 -0.871282 16 1 0 -1.154359 1.091001 -1.752404 17 16 0 -1.800840 -0.000039 0.387660 18 8 0 -1.373874 -0.001098 1.738324 19 8 0 -3.090199 0.000120 -0.206334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476393 0.000000 3 C 2.515609 1.465734 0.000000 4 C 2.863924 2.460735 1.349936 0.000000 5 C 2.460725 2.863933 2.437066 1.454148 0.000000 6 C 1.465725 2.515615 2.831185 2.437066 1.349937 7 C 1.357345 2.471906 3.768593 4.216419 3.684366 8 C 2.471900 1.357329 2.453142 3.684361 4.216415 9 H 3.488819 2.184736 1.090268 2.132900 3.440436 10 H 3.952206 3.462173 2.135492 1.089580 2.183070 11 H 3.462163 3.952215 3.395261 2.183072 1.089580 12 H 2.184730 3.488823 3.921341 3.440436 2.132901 13 H 2.139639 3.461518 4.637471 4.860830 4.041682 14 H 2.170320 2.815710 4.255959 4.945731 4.614191 15 H 3.461517 2.139629 2.703306 4.041686 4.860841 16 H 2.815670 2.170316 3.455798 4.614216 4.945723 17 S 2.809614 2.809891 3.942139 4.752242 4.752100 18 O 3.260714 3.261128 3.959976 4.524416 4.524157 19 O 3.883831 3.884172 5.139929 6.062835 6.062633 6 7 8 9 10 6 C 0.000000 7 C 2.453144 0.000000 8 C 3.768586 2.890789 0.000000 9 H 3.921341 4.642057 2.657392 0.000000 10 H 3.395259 5.304109 4.584692 2.494094 0.000000 11 H 2.135493 4.584697 5.304108 4.307371 2.460970 12 H 1.090269 2.657392 4.642051 5.011412 4.307370 13 H 2.703304 1.083443 3.958669 5.582484 5.920866 14 H 3.455760 1.084931 2.734566 4.965705 6.029903 15 H 4.637477 3.958671 1.083439 2.456031 4.766034 16 H 4.255922 2.734473 1.084918 3.706173 5.567419 17 S 3.941770 2.483420 2.484063 4.436392 5.717666 18 O 3.959346 3.300543 3.301369 4.453722 5.356381 19 O 5.139438 3.174924 3.175773 5.524038 7.043372 11 12 13 14 15 11 H 0.000000 12 H 2.494094 0.000000 13 H 4.766032 2.456032 0.000000 14 H 5.567379 3.706107 1.795682 0.000000 15 H 5.920884 5.582492 5.014971 3.762322 0.000000 16 H 6.029893 4.965650 3.762220 2.179520 1.795671 17 S 5.717483 4.435818 3.096015 2.487414 3.096931 18 O 5.356037 4.452740 3.725032 3.663868 3.726333 19 O 7.043092 5.523233 3.671105 2.706541 3.672389 16 17 18 19 16 H 0.000000 17 S 2.487606 0.000000 18 O 3.664158 1.416543 0.000000 19 O 2.706997 1.419604 2.593736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9440045 0.6930457 0.6489252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4902344123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000343 0.000000 -0.000386 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146122321490E-02 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 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 -0.000050705 -0.000397704 -0.000485246 2 6 -0.000051991 0.000396602 -0.000482297 3 6 0.000240246 0.000113370 0.000212573 4 6 0.000042453 0.000096653 0.000258350 5 6 0.000041735 -0.000096284 0.000261172 6 6 0.000241104 -0.000113959 0.000213519 7 6 0.003702046 -0.002628617 -0.004953729 8 6 0.003695840 0.002626947 -0.004941247 9 1 0.000022492 0.000010001 0.000046386 10 1 -0.000001293 -0.000009215 0.000045581 11 1 -0.000001526 0.000009304 0.000046264 12 1 0.000022576 -0.000010076 0.000046620 13 1 0.000578221 -0.000255675 -0.000832687 14 1 0.000021054 -0.000097780 0.000166741 15 1 0.000577483 0.000255759 -0.000831283 16 1 0.000020904 0.000097489 0.000166840 17 16 -0.008402426 0.000002954 0.009320392 18 8 0.000260054 -0.000001335 0.002438615 19 8 -0.000958268 0.000001566 -0.000696564 ------------------------------------------------------------------- Cartesian Forces: Max 0.009320392 RMS 0.002129433 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 = 0.000001580 at pt 45 Maximum DWI gradient std dev = 0.011099803 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 0.97742 # 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 0.693949 -0.739014 -0.674015 2 6 0 0.694257 0.739853 -0.673370 3 6 0 1.850079 1.415729 -0.073808 4 6 0 2.895396 0.726921 0.429603 5 6 0 2.895103 -0.727989 0.428931 6 6 0 1.849484 -1.415910 -0.075066 7 6 0 -0.385708 -1.451403 -1.077875 8 6 0 -0.385086 1.453044 -1.076612 9 1 0 1.831821 2.505894 -0.071252 10 1 0 3.763523 1.229357 0.855135 11 1 0 3.763044 -1.231170 0.853963 12 1 0 1.830771 -2.506069 -0.073489 13 1 0 -0.473806 -2.516420 -0.900244 14 1 0 -1.156059 -1.089996 -1.750308 15 1 0 -0.472719 2.517949 -0.898107 16 1 0 -1.155745 1.092477 -1.749125 17 16 0 -1.809523 -0.000036 0.397349 18 8 0 -1.373473 -0.001101 1.743507 19 8 0 -3.092218 0.000123 -0.207699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478867 0.000000 3 C 2.517897 1.467041 0.000000 4 C 2.865886 2.462058 1.349284 0.000000 5 C 2.462050 2.865895 2.437283 1.454910 0.000000 6 C 1.467033 2.517902 2.831639 2.437283 1.349284 7 C 1.355088 2.476197 3.771916 4.217017 3.682053 8 C 2.476190 1.355074 2.450096 3.682051 4.217014 9 H 3.491061 2.185292 1.090321 2.132321 3.440749 10 H 3.954120 3.463573 2.135167 1.089571 2.183348 11 H 3.463564 3.954129 3.395036 2.183350 1.089571 12 H 2.185287 3.491065 3.921846 3.440749 2.132322 13 H 2.138692 3.466865 4.641685 4.862024 4.039151 14 H 2.168899 2.816347 4.257485 4.946461 4.614330 15 H 3.466863 2.138683 2.699953 4.039157 4.862033 16 H 2.816308 2.168893 3.456322 4.614350 4.946453 17 S 2.821575 2.821842 3.952097 4.760858 4.760716 18 O 3.265449 3.265855 3.962490 4.525439 4.525175 19 O 3.885722 3.886058 5.142778 6.065139 6.064937 6 7 8 9 10 6 C 0.000000 7 C 2.450096 0.000000 8 C 3.771908 2.904447 0.000000 9 H 3.921845 4.646604 2.652154 0.000000 10 H 3.395034 5.304633 4.581772 2.493834 0.000000 11 H 2.135167 4.581773 5.304631 4.307121 2.460528 12 H 1.090321 2.652149 4.646596 5.011964 4.307120 13 H 2.699947 1.083316 3.974370 5.588093 5.921753 14 H 3.456290 1.084537 2.741408 4.967603 6.030756 15 H 4.641688 3.974374 1.083313 2.448416 4.762360 16 H 4.257449 2.741324 1.084526 3.706556 5.567774 17 S 3.951735 2.511972 2.512573 4.445072 5.725367 18 O 3.961861 3.322537 3.323329 4.455590 5.356487 19 O 5.142291 3.192073 3.192891 5.526633 7.045695 11 12 13 14 15 11 H 0.000000 12 H 2.493835 0.000000 13 H 4.762353 2.448409 0.000000 14 H 5.567740 3.706499 1.795205 0.000000 15 H 5.921768 5.588097 5.034370 3.769678 0.000000 16 H 6.030745 4.967551 3.769585 2.182473 1.795196 17 S 5.725181 4.444506 3.130507 2.495488 3.131374 18 O 5.356133 4.454606 3.758410 3.666019 3.759667 19 O 7.045412 5.525833 3.697119 2.704942 3.698364 16 17 18 19 16 H 0.000000 17 S 2.495668 0.000000 18 O 3.666305 1.415020 0.000000 19 O 2.705394 1.418235 2.600248 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9292383 0.6907654 0.6474907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1743113833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000377 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) = 0.491520347907E-03 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015124 -0.000350642 -0.000530955 2 6 0.000013974 0.000349561 -0.000528390 3 6 0.000254071 0.000074132 0.000186679 4 6 0.000055531 0.000078969 0.000300808 5 6 0.000055007 -0.000078609 0.000303218 6 6 0.000254848 -0.000074701 0.000187769 7 6 0.003766568 -0.002457084 -0.005140889 8 6 0.003761158 0.002456441 -0.005129467 9 1 0.000021005 0.000006510 0.000046398 10 1 -0.000004104 -0.000007525 0.000054094 11 1 -0.000004283 0.000007610 0.000054667 12 1 0.000021082 -0.000006582 0.000046648 13 1 0.000602795 -0.000234965 -0.000876231 14 1 0.000042508 -0.000098464 0.000107431 15 1 0.000602162 0.000235155 -0.000874920 16 1 0.000042384 0.000098292 0.000107606 17 16 -0.008641839 0.000002440 0.009678014 18 8 0.000123349 -0.000001737 0.002629638 19 8 -0.000981340 0.000001200 -0.000622118 ------------------------------------------------------------------- Cartesian Forces: Max 0.009678014 RMS 0.002190153 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 = 0.000001113 at pt 45 Maximum DWI gradient std dev = 0.008589998 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 1.22179 # 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 0.693914 -0.740028 -0.675567 2 6 0 0.694219 0.740864 -0.674916 3 6 0 1.850891 1.415859 -0.073275 4 6 0 2.895492 0.727218 0.430433 5 6 0 2.895198 -0.728285 0.429767 6 6 0 1.850298 -1.416041 -0.074531 7 6 0 -0.375308 -1.457583 -1.091731 8 6 0 -0.374700 1.459222 -1.090439 9 1 0 1.832449 2.506061 -0.069816 10 1 0 3.763373 1.229184 0.856984 11 1 0 3.762889 -1.230995 0.855830 12 1 0 1.831401 -2.506239 -0.072046 13 1 0 -0.454841 -2.525351 -0.927847 14 1 0 -1.156284 -1.091637 -1.748659 15 1 0 -0.453771 2.526885 -0.925669 16 1 0 -1.155971 1.094117 -1.747469 17 16 0 -1.818223 -0.000034 0.407158 18 8 0 -1.373392 -0.001105 1.748953 19 8 0 -3.094234 0.000125 -0.208859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480892 0.000000 3 C 2.519761 1.468155 0.000000 4 C 2.867576 2.463247 1.348755 0.000000 5 C 2.463240 2.867583 2.437414 1.455504 0.000000 6 C 1.468149 2.519766 2.831901 2.437413 1.348755 7 C 1.353261 2.480080 3.774902 4.217639 3.680088 8 C 2.480072 1.353250 2.447398 3.680087 4.217636 9 H 3.492891 2.185780 1.090364 2.131805 3.440933 10 H 3.955766 3.464806 2.134905 1.089556 2.183559 11 H 3.464799 3.955774 3.394821 2.183561 1.089557 12 H 2.185776 3.492895 3.922146 3.440933 2.131806 13 H 2.137911 3.471667 4.645409 4.863010 4.036747 14 H 2.167577 2.816974 4.258820 4.947076 4.614333 15 H 3.471664 2.137903 2.696743 4.036754 4.863018 16 H 2.816937 2.167570 3.456539 4.614350 4.947068 17 S 2.833852 2.834110 3.962066 4.769544 4.769402 18 O 3.270789 3.271188 3.965388 4.526844 4.526577 19 O 3.887893 3.888223 5.145575 6.067469 6.067266 6 7 8 9 10 6 C 0.000000 7 C 2.447396 0.000000 8 C 3.774894 2.916806 0.000000 9 H 3.922146 4.650696 2.647461 0.000000 10 H 3.394819 5.305176 4.579195 2.493560 0.000000 11 H 2.134905 4.579193 5.305174 4.306856 2.460180 12 H 1.090364 2.647452 4.650687 5.012300 4.306855 13 H 2.696735 1.083195 3.988694 5.593122 5.922456 14 H 3.456512 1.084156 2.747910 4.969353 6.031468 15 H 4.645411 3.988699 1.083193 2.441254 4.758801 16 H 4.258787 2.747836 1.084147 3.706583 5.567887 17 S 3.961710 2.540300 2.540863 4.453698 5.733022 18 O 3.964759 3.344695 3.345458 4.457714 5.356825 19 O 5.145091 3.208883 3.209675 5.529128 7.047935 11 12 13 14 15 11 H 0.000000 12 H 2.493561 0.000000 13 H 4.758793 2.441243 0.000000 14 H 5.567858 3.706534 1.794795 0.000000 15 H 5.922468 5.593123 5.052237 3.776842 0.000000 16 H 6.031459 4.969306 3.776759 2.185754 1.794788 17 S 5.732834 4.453140 3.165166 2.505456 3.165988 18 O 5.356461 4.456729 3.792204 3.670107 3.793420 19 O 7.047649 5.528332 3.723085 2.705287 3.724296 16 17 18 19 16 H 0.000000 17 S 2.505626 0.000000 18 O 3.670388 1.413608 0.000000 19 O 2.705735 1.416927 2.606592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9147363 0.6884005 0.6460829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8585148323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000403 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) = -0.483601476503E-03 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.24D-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=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097757 -0.000293900 -0.000577171 2 6 0.000096729 0.000292911 -0.000574942 3 6 0.000258059 0.000038039 0.000155288 4 6 0.000065113 0.000059917 0.000337756 5 6 0.000064698 -0.000059604 0.000339850 6 6 0.000258726 -0.000038555 0.000156429 7 6 0.003685324 -0.002172903 -0.005144242 8 6 0.003680622 0.002173062 -0.005134046 9 1 0.000019046 0.000003254 0.000044357 10 1 -0.000006896 -0.000005782 0.000061026 11 1 -0.000007043 0.000005857 0.000061516 12 1 0.000019112 -0.000003321 0.000044609 13 1 0.000597023 -0.000200597 -0.000880194 14 1 0.000065269 -0.000091315 0.000048603 15 1 0.000596457 0.000200872 -0.000878985 16 1 0.000065154 0.000091226 0.000048795 17 16 -0.008535882 0.000002021 0.009663649 18 8 -0.000051772 -0.000002033 0.002729045 19 8 -0.000967497 0.000000853 -0.000501345 ------------------------------------------------------------------- Cartesian Forces: Max 0.009663649 RMS 0.002168137 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= -0.0001838794 Current lowest Hessian eigenvalue = 0.0000548411 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000780 at pt 45 Maximum DWI gradient std dev = 0.007311002 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 1.46617 # 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 0.694191 -0.740853 -0.677272 2 6 0 0.694493 0.741688 -0.676615 3 6 0 1.851704 1.415908 -0.072831 4 6 0 2.895624 0.727450 0.431388 5 6 0 2.895329 -0.728516 0.430727 6 6 0 1.851113 -1.416092 -0.074084 7 6 0 -0.365083 -1.463059 -1.105812 8 6 0 -0.364487 1.464699 -1.104494 9 1 0 1.833036 2.506138 -0.068424 10 1 0 3.763123 1.229054 0.859093 11 1 0 3.762635 -1.230862 0.857954 12 1 0 1.831990 -2.506318 -0.070645 13 1 0 -0.435921 -2.533370 -0.955916 14 1 0 -1.155428 -1.093192 -1.748590 15 1 0 -0.434868 2.534912 -0.953699 16 1 0 -1.155116 1.095674 -1.747392 17 16 0 -1.826915 -0.000032 0.417076 18 8 0 -1.373699 -0.001109 1.754678 19 8 0 -3.096250 0.000126 -0.209767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482541 0.000000 3 C 2.521271 1.469104 0.000000 4 C 2.869033 2.464316 1.348325 0.000000 5 C 2.464310 2.869039 2.437474 1.455966 0.000000 6 C 1.469099 2.521275 2.832000 2.437473 1.348326 7 C 1.351773 2.483509 3.777519 4.218237 3.678423 8 C 2.483501 1.351763 2.445038 3.678423 4.218234 9 H 3.494369 2.186198 1.090399 2.131347 3.441018 10 H 3.957183 3.465894 2.134694 1.089538 2.183722 11 H 3.465887 3.957190 3.394615 2.183724 1.089538 12 H 2.186195 3.494372 3.922276 3.441018 2.131347 13 H 2.137268 3.475895 4.648642 4.863821 4.034539 14 H 2.166322 2.817466 4.259882 4.947531 4.614221 15 H 3.475892 2.137261 2.693791 4.034546 4.863827 16 H 2.817432 2.166315 3.456540 4.614235 4.947522 17 S 2.846469 2.846718 3.972044 4.778264 4.778123 18 O 3.276854 3.277247 3.968747 4.528688 4.528417 19 O 3.890379 3.890705 5.148343 6.069813 6.069610 6 7 8 9 10 6 C 0.000000 7 C 2.445034 0.000000 8 C 3.777510 2.927759 0.000000 9 H 3.922276 4.654291 2.643320 0.000000 10 H 3.394613 5.305696 4.576939 2.493285 0.000000 11 H 2.134694 4.576936 5.305694 4.306588 2.459916 12 H 1.090399 2.643311 4.654281 5.012456 4.306586 13 H 2.693782 1.083076 4.001467 5.597540 5.923012 14 H 3.456518 1.083794 2.753771 4.970820 6.031996 15 H 4.648641 4.001473 1.083074 2.434733 4.755482 16 H 4.259852 2.753705 1.083786 3.706399 5.567821 17 S 3.971694 2.568383 2.568912 4.462268 5.740606 18 O 3.968117 3.367047 3.367783 4.460173 5.357454 19 O 5.147861 3.225380 3.226149 5.531540 7.050087 11 12 13 14 15 11 H 0.000000 12 H 2.493285 0.000000 13 H 4.755473 2.434720 0.000000 14 H 5.567797 3.706358 1.794473 0.000000 15 H 5.923020 5.597538 5.068283 3.783411 0.000000 16 H 6.031987 4.970777 3.783337 2.188866 1.794468 17 S 5.740416 4.461718 3.199652 2.517141 3.200432 18 O 5.357082 4.459184 3.826106 3.676026 3.827286 19 O 7.049798 5.530747 3.748691 2.707417 3.749871 16 17 18 19 16 H 0.000000 17 S 2.517302 0.000000 18 O 3.676303 1.412297 0.000000 19 O 2.707862 1.415678 2.612705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9005027 0.6859496 0.6447034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5434998939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.143358884924E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188652 -0.000238597 -0.000629001 2 6 0.000187733 0.000237740 -0.000627068 3 6 0.000257559 0.000009955 0.000122924 4 6 0.000069133 0.000043181 0.000369812 5 6 0.000068769 -0.000042935 0.000371654 6 6 0.000258105 -0.000010405 0.000124038 7 6 0.003511928 -0.001830819 -0.005018900 8 6 0.003507849 0.001831600 -0.005010001 9 1 0.000017026 0.000000673 0.000041040 10 1 -0.000009624 -0.000004230 0.000066750 11 1 -0.000009749 0.000004291 0.000067176 12 1 0.000017075 -0.000000731 0.000041287 13 1 0.000568343 -0.000159851 -0.000853976 14 1 0.000086004 -0.000077098 -0.000005440 15 1 0.000567829 0.000160192 -0.000852880 16 1 0.000085892 0.000077066 -0.000005262 17 16 -0.008191616 0.000001706 0.009388629 18 8 -0.000249506 -0.000002258 0.002761389 19 8 -0.000931403 0.000000518 -0.000352175 ------------------------------------------------------------------- Cartesian Forces: Max 0.009388629 RMS 0.002090836 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 = 0.006535764 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 1.71055 # 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 0.694804 -0.741521 -0.679204 2 6 0 0.695103 0.742354 -0.678542 3 6 0 1.852534 1.415897 -0.072469 4 6 0 2.895776 0.727630 0.432483 5 6 0 2.895479 -0.728696 0.431827 6 6 0 1.851945 -1.416081 -0.073719 7 6 0 -0.355016 -1.467787 -1.120118 8 6 0 -0.354431 1.469430 -1.118776 9 1 0 1.833592 2.506145 -0.067084 10 1 0 3.762763 1.228959 0.861491 11 1 0 3.762271 -1.230766 0.860366 12 1 0 1.832548 -2.506327 -0.069297 13 1 0 -0.417312 -2.540370 -0.984189 14 1 0 -1.153551 -1.094437 -1.750063 15 1 0 -0.416273 2.541921 -0.981935 16 1 0 -1.153240 1.096922 -1.748859 17 16 0 -1.835572 -0.000030 0.427087 18 8 0 -1.374467 -0.001115 1.760702 19 8 0 -3.098273 0.000127 -0.210379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483875 0.000000 3 C 2.522482 1.469908 0.000000 4 C 2.870284 2.465269 1.347976 0.000000 5 C 2.465264 2.870289 2.437484 1.456327 0.000000 6 C 1.469904 2.522486 2.831978 2.437483 1.347976 7 C 1.350552 2.486456 3.779746 4.218776 3.677025 8 C 2.486448 1.350544 2.443014 3.677025 4.218773 9 H 3.495549 2.186549 1.090426 2.130942 3.441034 10 H 3.958397 3.466846 2.134526 1.089517 2.183851 11 H 3.466841 3.958403 3.394421 2.183853 1.089517 12 H 2.186547 3.495552 3.922276 3.441034 2.130943 13 H 2.136744 3.479534 4.651395 4.864497 4.032598 14 H 2.165111 2.817709 4.260592 4.947775 4.614006 15 H 3.479530 2.136738 2.691198 4.032604 4.864501 16 H 2.817677 2.165104 3.456401 4.614018 4.947768 17 S 2.859456 2.859697 3.982026 4.786979 4.786838 18 O 3.283782 3.284171 3.972654 4.531027 4.530753 19 O 3.893234 3.893556 5.151108 6.072162 6.071958 6 7 8 9 10 6 C 0.000000 7 C 2.443011 0.000000 8 C 3.779738 2.937218 0.000000 9 H 3.922275 4.657363 2.639750 0.000000 10 H 3.394420 5.306159 4.574994 2.493022 0.000000 11 H 2.134526 4.574992 5.306156 4.306329 2.459725 12 H 1.090427 2.639740 4.657352 5.012473 4.306328 13 H 2.691190 1.082955 4.012551 5.601336 5.923462 14 H 3.456384 1.083457 2.758719 4.971885 6.032291 15 H 4.651393 4.012556 1.082953 2.429018 4.752519 16 H 4.260566 2.758661 1.083450 3.706136 5.567626 17 S 3.981681 2.596189 2.596687 4.470781 5.748085 18 O 3.972023 3.389622 3.390335 4.463048 5.358432 19 O 5.150629 3.241582 3.242330 5.533892 7.052145 11 12 13 14 15 11 H 0.000000 12 H 2.493022 0.000000 13 H 4.752510 2.429003 0.000000 14 H 5.567605 3.706102 1.794250 0.000000 15 H 5.923468 5.601332 5.082292 3.789024 0.000000 16 H 6.032283 4.971847 3.788958 2.191360 1.794245 17 S 5.747893 4.470237 3.233649 2.530387 3.234388 18 O 5.358052 4.462055 3.859843 3.683698 3.860988 19 O 7.051854 5.533102 3.773653 2.711207 3.774803 16 17 18 19 16 H 0.000000 17 S 2.530538 0.000000 18 O 3.683972 1.411081 0.000000 19 O 2.711648 1.414488 2.618524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8865342 0.6834113 0.6433530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2295906176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000433 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) = -0.233865143883E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 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 0.000282266 -0.000189564 -0.000687014 2 6 0.000281451 0.000188894 -0.000685343 3 6 0.000255610 -0.000008360 0.000090824 4 6 0.000066857 0.000029950 0.000397719 5 6 0.000066526 -0.000029787 0.000399344 6 6 0.000256037 0.000007979 0.000091873 7 6 0.003282303 -0.001470212 -0.004804330 8 6 0.003278759 0.001471449 -0.004796720 9 1 0.000015207 -0.000001084 0.000036953 10 1 -0.000012365 -0.000003002 0.000071667 11 1 -0.000012480 0.000003047 0.000072038 12 1 0.000015241 0.000001033 0.000037186 13 1 0.000523749 -0.000118263 -0.000806066 14 1 0.000103077 -0.000057733 -0.000052480 15 1 0.000523283 0.000118643 -0.000805100 16 1 0.000102971 0.000057753 -0.000052325 17 16 -0.007688323 0.000001476 0.008935155 18 8 -0.000456632 -0.000002423 0.002745488 19 8 -0.000883537 0.000000203 -0.000188867 ------------------------------------------------------------------- Cartesian Forces: Max 0.008935155 RMS 0.001978037 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 = 0.000000367 at pt 45 Maximum DWI gradient std dev = 0.006034931 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 1.95492 # 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 0.695789 -0.742057 -0.681437 2 6 0 0.696086 0.742888 -0.680770 3 6 0 1.853399 1.415846 -0.072192 4 6 0 2.895929 0.727773 0.433737 5 6 0 2.895632 -0.728838 0.433086 6 6 0 1.852811 -1.416032 -0.073438 7 6 0 -0.345102 -1.471732 -1.134639 8 6 0 -0.344528 1.473380 -1.133274 9 1 0 1.834131 2.506104 -0.065809 10 1 0 3.762275 1.228892 0.864226 11 1 0 3.761778 -1.230698 0.863113 12 1 0 1.833088 -2.506288 -0.068014 13 1 0 -0.399260 -2.546278 -1.012412 14 1 0 -1.150704 -1.095178 -1.753043 15 1 0 -0.398237 2.547841 -1.010124 16 1 0 -1.150395 1.097667 -1.751834 17 16 0 -1.844160 -0.000029 0.437171 18 8 0 -1.375770 -0.001120 1.767051 19 8 0 -3.100314 0.000127 -0.210646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484945 0.000000 3 C 2.523447 1.470583 0.000000 4 C 2.871346 2.466103 1.347693 0.000000 5 C 2.466099 2.871351 2.437462 1.456611 0.000000 6 C 1.470580 2.523450 2.831878 2.437462 1.347693 7 C 1.349545 2.488898 3.781575 4.219231 3.675869 8 C 2.488890 1.349539 2.441330 3.675870 4.219228 9 H 3.496480 2.186837 1.090447 2.130593 3.441007 10 H 3.959425 3.467669 2.134393 1.089493 2.183955 11 H 3.467665 3.959430 3.394245 2.183956 1.089494 12 H 2.186836 3.496482 3.922189 3.441007 2.130594 13 H 2.136327 3.482582 4.653699 4.865083 4.030988 14 H 2.163924 2.817603 4.260885 4.947767 4.613697 15 H 3.482578 2.136322 2.689051 4.030994 4.865084 16 H 2.817575 2.163917 3.456185 4.613706 4.947760 17 S 2.872843 2.873076 3.992004 4.795639 4.795498 18 O 3.291722 3.292106 3.977203 4.533920 4.533642 19 O 3.896521 3.896840 5.153902 6.074507 6.074302 6 7 8 9 10 6 C 0.000000 7 C 2.441326 0.000000 8 C 3.781567 2.945113 0.000000 9 H 3.922188 4.659897 2.636770 0.000000 10 H 3.394244 5.306541 4.573359 2.492784 0.000000 11 H 2.134393 4.573355 5.306539 4.306090 2.459590 12 H 1.090448 2.636761 4.659887 5.012393 4.306089 13 H 2.689043 1.082830 4.021847 5.604522 5.923855 14 H 3.456171 1.083148 2.762521 4.972448 6.032309 15 H 4.653695 4.021852 1.082828 2.424240 4.750017 16 H 4.260861 2.762470 1.083142 3.705910 5.567343 17 S 3.991664 2.623675 2.624143 4.479232 5.755409 18 O 3.976570 3.412445 3.413136 4.466432 5.359807 19 O 5.153424 3.257503 3.258232 5.536213 7.054101 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 4.750009 2.424225 0.000000 14 H 5.567326 3.705883 1.794127 0.000000 15 H 5.923858 5.604516 5.094119 3.793379 0.000000 16 H 6.032303 4.972415 3.793321 2.192846 1.794124 17 S 5.755217 4.478694 3.266865 2.545048 3.267567 18 O 5.359419 4.465434 3.893175 3.693058 3.894287 19 O 7.053807 5.535424 3.797723 2.716553 3.798846 16 17 18 19 16 H 0.000000 17 S 2.545189 0.000000 18 O 3.693329 1.409954 0.000000 19 O 2.716991 1.413361 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): 1.8728228 0.6807844 0.6420315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9168877398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000438 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318692330950E-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=6.15D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.30D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.41D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000373911 -0.000148381 -0.000748921 2 6 0.000373195 0.000147925 -0.000747491 3 6 0.000253953 -0.000017330 0.000058561 4 6 0.000058339 0.000020267 0.000422199 5 6 0.000058021 -0.000020192 0.000423628 6 6 0.000254268 0.000017016 0.000059515 7 6 0.003021634 -0.001119474 -0.004529827 8 6 0.003018571 0.001121035 -0.004523448 9 1 0.000013765 -0.000002036 0.000032307 10 1 -0.000015220 -0.000002134 0.000076082 11 1 -0.000015324 0.000002162 0.000076407 12 1 0.000013784 0.000001995 0.000032520 13 1 0.000469507 -0.000079740 -0.000743873 14 1 0.000115851 -0.000035676 -0.000091360 15 1 0.000469088 0.000080145 -0.000743038 16 1 0.000115747 0.000035730 -0.000091236 17 16 -0.007085744 0.000001339 0.008365231 18 8 -0.000662224 -0.000002552 0.002695433 19 8 -0.000831122 -0.000000099 -0.000022690 ------------------------------------------------------------------- Cartesian Forces: Max 0.008365231 RMS 0.001844275 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 = 0.005665548 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 2.19928 # 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 0.697182 -0.742482 -0.684046 2 6 0 0.697476 0.743312 -0.683375 3 6 0 1.854317 1.415777 -0.072009 4 6 0 2.896065 0.727886 0.435172 5 6 0 2.895766 -0.728951 0.434526 6 6 0 1.853730 -1.415964 -0.073252 7 6 0 -0.335347 -1.474876 -1.149348 8 6 0 -0.334783 1.476529 -1.147964 9 1 0 1.834671 2.506037 -0.064624 10 1 0 3.761631 1.228845 0.867352 11 1 0 3.761131 -1.230650 0.866251 12 1 0 1.833628 -2.506222 -0.066821 13 1 0 -0.381989 -2.551063 -1.040341 14 1 0 -1.146937 -1.095262 -1.757483 15 1 0 -0.380980 2.552639 -1.038021 16 1 0 -1.146630 1.097755 -1.756269 17 16 0 -1.852639 -0.000027 0.447300 18 8 0 -1.377685 -0.001127 1.773747 19 8 0 -3.102385 0.000126 -0.210522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485794 0.000000 3 C 2.524210 1.471142 0.000000 4 C 2.872232 2.466815 1.347467 0.000000 5 C 2.466812 2.872236 2.437428 1.456837 0.000000 6 C 1.471139 2.524212 2.831742 2.437427 1.347467 7 C 1.348712 2.490826 3.783011 4.219584 3.674936 8 C 2.490819 1.348706 2.439985 3.674937 4.219581 9 H 3.497205 2.187067 1.090462 2.130300 3.440962 10 H 3.960280 3.468363 2.134289 1.089470 2.184039 11 H 3.468360 3.960284 3.394090 2.184040 1.089470 12 H 2.187066 3.497207 3.922058 3.440963 2.130300 13 H 2.136006 3.485051 4.655594 4.865623 4.029765 14 H 2.162751 2.817077 4.260712 4.947471 4.613300 15 H 3.485047 2.136002 2.687412 4.029770 4.865623 16 H 2.817051 2.162744 3.455945 4.613307 4.947465 17 S 2.886654 2.886879 4.001963 4.804185 4.804045 18 O 3.300822 3.301202 3.982496 4.537420 4.537139 19 O 3.900307 3.900623 5.156758 6.076838 6.076632 6 7 8 9 10 6 C 0.000000 7 C 2.439982 0.000000 8 C 3.783003 2.951406 0.000000 9 H 3.922057 4.661897 2.634396 0.000000 10 H 3.394089 5.306828 4.572029 2.492584 0.000000 11 H 2.134289 4.572026 5.306825 4.305881 2.459495 12 H 1.090462 2.634387 4.661887 5.012260 4.305880 13 H 2.687406 1.082699 4.029307 5.607127 5.924238 14 H 3.455934 1.082873 2.764998 4.972435 6.032020 15 H 4.655590 4.029312 1.082697 2.420492 4.748063 16 H 4.260691 2.764953 1.082867 3.705817 5.567010 17 S 4.001628 2.650781 2.651221 4.487614 5.762517 18 O 3.981861 3.435534 3.436206 4.470426 5.361619 19 O 5.156280 3.273152 3.273864 5.538537 7.055939 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.748056 2.420478 0.000000 14 H 5.566996 3.705795 1.794100 0.000000 15 H 5.924239 5.607120 5.103703 3.796247 0.000000 16 H 6.032015 4.972407 3.796196 2.193017 1.794098 17 S 5.762323 4.487082 3.299041 2.560980 3.299706 18 O 5.361223 4.469421 3.925898 3.704046 3.926981 19 O 7.055643 5.537749 3.820696 2.723369 3.821795 16 17 18 19 16 H 0.000000 17 S 2.561111 0.000000 18 O 3.704314 1.408917 0.000000 19 O 2.723802 1.412301 2.629053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8593577 0.6780700 0.6407378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6053503424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000437 0.000000 -0.000606 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) = -0.397240970915E-02 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.37D-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= 40 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459112 -0.000115033 -0.000810862 2 6 0.000458492 0.000114772 -0.000809648 3 6 0.000253520 -0.000018756 0.000025090 4 6 0.000044108 0.000013702 0.000443784 5 6 0.000043799 -0.000013716 0.000445035 6 6 0.000253721 0.000018524 0.000025937 7 6 0.002748374 -0.000798952 -0.004217732 8 6 0.002745726 0.000800743 -0.004212501 9 1 0.000012840 -0.000002334 0.000027113 10 1 -0.000018269 -0.000001605 0.000080171 11 1 -0.000018366 0.000001616 0.000080453 12 1 0.000012844 0.000002302 0.000027304 13 1 0.000411055 -0.000046754 -0.000673743 14 1 0.000124209 -0.000013360 -0.000121610 15 1 0.000410685 0.000047164 -0.000673042 16 1 0.000124109 0.000013443 -0.000121516 17 16 -0.006429849 0.000001278 0.007726611 18 8 -0.000857420 -0.000002652 0.002621515 19 8 -0.000778690 -0.000000383 0.000137640 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726611 RMS 0.001700352 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 = 0.005337059 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 2.44364 # 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 0.699015 -0.742815 -0.687100 2 6 0 0.699308 0.743645 -0.686425 3 6 0 1.855307 1.415711 -0.071943 4 6 0 2.896159 0.727977 0.436814 5 6 0 2.895859 -0.729043 0.436172 6 6 0 1.854720 -1.415899 -0.073184 7 6 0 -0.325763 -1.477223 -1.164204 8 6 0 -0.325207 1.478883 -1.162802 9 1 0 1.835236 2.505963 -0.063567 10 1 0 3.760798 1.228809 0.870935 11 1 0 3.760294 -1.230613 0.869846 12 1 0 1.834193 -2.506150 -0.065756 13 1 0 -0.365680 -2.554739 -1.067744 14 1 0 -1.142312 -1.094586 -1.763309 15 1 0 -0.364684 2.556329 -1.065395 16 1 0 -1.142008 1.097085 -1.762092 17 16 0 -1.860962 -0.000025 0.457437 18 8 0 -1.380286 -0.001134 1.780814 19 8 0 -3.104499 0.000125 -0.209964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486460 0.000000 3 C 2.524809 1.471596 0.000000 4 C 2.872952 2.467401 1.347288 0.000000 5 C 2.467398 2.872955 2.437396 1.457020 0.000000 6 C 1.471594 2.524811 2.831610 2.437396 1.347288 7 C 1.348018 2.492247 3.784067 4.219828 3.674211 8 C 2.492241 1.348014 2.438976 3.674212 4.219825 9 H 3.497764 2.187247 1.090469 2.130064 3.440919 10 H 3.960970 3.468930 2.134210 1.089447 2.184106 11 H 3.468928 3.960974 3.393962 2.184107 1.089447 12 H 2.187247 3.497765 3.921923 3.440919 2.130065 13 H 2.135775 3.486967 4.657132 4.866160 4.028966 14 H 2.161586 2.816085 4.260050 4.946870 4.612826 15 H 3.486963 2.135772 2.686320 4.028970 4.866160 16 H 2.816062 2.161579 3.455723 4.612832 4.946865 17 S 2.900894 2.901111 4.011884 4.812548 4.812408 18 O 3.311220 3.311596 3.988636 4.541576 4.541291 19 O 3.904656 3.904969 5.159710 6.079144 6.078937 6 7 8 9 10 6 C 0.000000 7 C 2.438973 0.000000 8 C 3.784060 2.956106 0.000000 9 H 3.921922 4.663378 2.632627 0.000000 10 H 3.393961 5.307012 4.571003 2.492430 0.000000 11 H 2.134209 4.571000 5.307010 4.305707 2.459422 12 H 1.090470 2.632620 4.663369 5.012114 4.305707 13 H 2.686314 1.082561 4.034945 5.609199 5.924655 14 H 3.455715 1.082631 2.766046 4.971807 6.031409 15 H 4.657127 4.034949 1.082560 2.417818 4.746714 16 H 4.260033 2.766006 1.082627 3.705928 5.566659 17 S 4.011552 2.677437 2.677852 4.495921 5.769334 18 O 3.987998 3.458899 3.459555 4.475138 5.363897 19 O 5.159233 3.288542 3.289239 5.540906 7.057643 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 H 4.746707 2.417806 0.000000 14 H 5.566647 3.705912 1.794161 0.000000 15 H 5.924655 5.609192 5.111068 3.797494 0.000000 16 H 6.031405 4.971784 3.797450 2.191671 1.794160 17 S 5.769138 4.495394 3.329956 2.578029 3.330587 18 O 5.363492 4.474126 3.957853 3.716594 3.958910 19 O 7.057344 5.540117 3.842427 2.731566 3.843504 16 17 18 19 16 H 0.000000 17 S 2.578150 0.000000 18 O 3.716859 1.407969 0.000000 19 O 2.731995 1.411314 2.633649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8461258 0.6752716 0.6394706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2948591006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000431 0.000000 -0.000618 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) = -0.469342862795E-02 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.92D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000533710 -0.000088678 -0.000868251 2 6 0.000533189 0.000088632 -0.000867243 3 6 0.000254612 -0.000015126 -0.000010574 4 6 0.000025085 0.000009610 0.000462757 5 6 0.000024783 -0.000009706 0.000463842 6 6 0.000254717 0.000014968 -0.000009843 7 6 0.002476294 -0.000522409 -0.003885790 8 6 0.002474026 0.000524330 -0.003881587 9 1 0.000012540 -0.000002167 0.000021278 10 1 -0.000021536 -0.000001354 0.000083957 11 1 -0.000021628 0.000001349 0.000084201 12 1 0.000012531 0.000002142 0.000021442 13 1 0.000352870 -0.000020524 -0.000600833 14 1 0.000128405 0.000007018 -0.000143303 15 1 0.000352546 0.000020923 -0.000600258 16 1 0.000128312 -0.000006912 -0.000143240 17 16 -0.005756280 0.000001287 0.007056764 18 8 -0.001035164 -0.000002733 0.002531324 19 8 -0.000729012 -0.000000650 0.000285359 ------------------------------------------------------------------- Cartesian Forces: Max 0.007056764 RMS 0.001554308 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 = 0.005000922 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 2.68799 # 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 0.701311 -0.743072 -0.690655 2 6 0 0.701602 0.743902 -0.689976 3 6 0 1.856388 1.415662 -0.072025 4 6 0 2.896185 0.728054 0.438688 5 6 0 2.895884 -0.729120 0.438050 6 6 0 1.855801 -1.415850 -0.073263 7 6 0 -0.316363 -1.478807 -1.179147 8 6 0 -0.315816 1.480474 -1.177731 9 1 0 1.835861 2.505899 -0.062700 10 1 0 3.759736 1.228776 0.875041 11 1 0 3.759228 -1.230582 0.873963 12 1 0 1.834817 -2.506087 -0.064882 13 1 0 -0.350458 -2.557364 -1.094413 14 1 0 -1.136906 -1.093116 -1.770416 15 1 0 -0.349475 2.558968 -1.092038 16 1 0 -1.136604 1.095623 -1.769198 17 16 0 -1.869077 -0.000023 0.467538 18 8 0 -1.383639 -0.001143 1.788266 19 8 0 -3.106671 0.000123 -0.208932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486974 0.000000 3 C 2.525279 1.471956 0.000000 4 C 2.873516 2.467859 1.347149 0.000000 5 C 2.467857 2.873519 2.437379 1.457174 0.000000 6 C 1.471955 2.525280 2.831512 2.437379 1.347149 7 C 1.347439 2.493186 3.784774 4.219963 3.673675 8 C 2.493180 1.347435 2.438289 3.673676 4.219961 9 H 3.498191 2.187385 1.090470 2.129885 3.440893 10 H 3.961508 3.469375 2.134150 1.089425 2.184160 11 H 3.469373 3.961511 3.393862 2.184161 1.089425 12 H 2.187384 3.498192 3.921814 3.440893 2.129886 13 H 2.135625 3.488374 4.658366 4.866729 4.028604 14 H 2.160430 2.814622 4.258909 4.945971 4.612289 15 H 3.488370 2.135622 2.685778 4.028607 4.866728 16 H 2.814602 2.160423 3.455549 4.612294 4.945967 17 S 2.915549 2.915759 4.021739 4.820649 4.820509 18 O 3.323029 3.323402 3.995722 4.546425 4.546136 19 O 3.909619 3.909930 5.162794 6.081412 6.081204 6 7 8 9 10 6 C 0.000000 7 C 2.438287 0.000000 8 C 3.784768 2.959281 0.000000 9 H 3.921814 4.664376 2.631445 0.000000 10 H 3.393861 5.307097 4.570268 2.492328 0.000000 11 H 2.134149 4.570265 5.307095 4.305574 2.459358 12 H 1.090471 2.631439 4.664368 5.011986 4.305574 13 H 2.685774 1.082417 4.038846 5.610797 5.925141 14 H 3.455544 1.082426 2.765652 4.970568 6.030483 15 H 4.658361 4.038850 1.082416 2.416204 4.745990 16 H 4.258895 2.765618 1.082422 3.706287 5.566316 17 S 4.021412 2.703570 2.703961 4.504149 5.775772 18 O 3.995080 3.482544 3.483184 4.480682 5.366655 19 O 5.162317 3.303690 3.304373 5.543367 7.059188 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 4.745985 2.416194 0.000000 14 H 5.566306 3.706275 1.794297 0.000000 15 H 5.925140 5.610789 5.116332 3.797100 0.000000 16 H 6.030481 4.970548 3.797061 2.188740 1.794296 17 S 5.775576 4.503627 3.359447 2.596029 3.360045 18 O 5.366242 4.479661 3.988930 3.730617 3.989964 19 O 7.058885 5.542575 3.862838 2.741054 3.863896 16 17 18 19 16 H 0.000000 17 S 2.596140 0.000000 18 O 3.730880 1.407115 0.000000 19 O 2.741480 1.410408 2.637734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331111 0.6723962 0.6382278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9852295806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000421 0.000000 -0.000623 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) = -0.535134705819E-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= 38 RMS=4.73D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000594288 -0.000068212 -0.000916764 2 6 0.000593857 0.000068356 -0.000915939 3 6 0.000257072 -0.000009016 -0.000048823 4 6 0.000002475 0.000007308 0.000479025 5 6 0.000002179 -0.000007477 0.000479952 6 6 0.000257088 0.000008935 -0.000048209 7 6 0.002215578 -0.000297622 -0.003548166 8 6 0.002213668 0.000299607 -0.003544872 9 1 0.000012922 -0.000001728 0.000014732 10 1 -0.000024989 -0.000001304 0.000087340 11 1 -0.000025073 0.000001284 0.000087548 12 1 0.000012901 0.000001714 0.000014873 13 1 0.000298357 -0.000001254 -0.000529167 14 1 0.000128956 0.000023752 -0.000156914 15 1 0.000298082 0.000001636 -0.000528705 16 1 0.000128868 -0.000023635 -0.000156879 17 16 -0.005092686 0.000001353 0.006385143 18 8 -0.001190183 -0.000002801 0.002430308 19 8 -0.000683362 -0.000000898 0.000415517 ------------------------------------------------------------------- Cartesian Forces: Max 0.006385143 RMS 0.001411985 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 = 0.004638041 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 2.93234 # 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 0.704075 -0.743266 -0.694750 2 6 0 0.704364 0.744098 -0.694068 3 6 0 1.857579 1.415640 -0.072295 4 6 0 2.896116 0.728119 0.440818 5 6 0 2.895814 -0.729186 0.440184 6 6 0 1.856993 -1.415829 -0.073530 7 6 0 -0.307160 -1.479694 -1.194109 8 6 0 -0.306620 1.481371 -1.192680 9 1 0 1.836587 2.505855 -0.062105 10 1 0 3.758402 1.228742 0.879731 11 1 0 3.757890 -1.230550 0.878663 12 1 0 1.835543 -2.506044 -0.064280 13 1 0 -0.336377 -2.559040 -1.120169 14 1 0 -1.130814 -1.090893 -1.778663 15 1 0 -0.335406 2.560660 -1.117771 16 1 0 -1.130515 1.093407 -1.777443 17 16 0 -1.876930 -0.000021 0.477555 18 8 0 -1.387799 -0.001152 1.796112 19 8 0 -3.108911 0.000119 -0.207399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487365 0.000000 3 C 2.525648 1.472235 0.000000 4 C 2.873941 2.468198 1.347045 0.000000 5 C 2.468196 2.873943 2.437385 1.457305 0.000000 6 C 1.472234 2.525649 2.831469 2.437385 1.347045 7 C 1.346953 2.493687 3.785172 4.220001 3.673312 8 C 2.493682 1.346950 2.437897 3.673313 4.219999 9 H 3.498516 2.187486 1.090465 2.129760 3.440893 10 H 3.961908 3.469707 2.134106 1.089405 2.184203 11 H 3.469706 3.961911 3.393792 2.184204 1.089406 12 H 2.187486 3.498517 3.921754 3.440894 2.129761 13 H 2.135546 3.489330 4.659353 4.867351 4.028663 14 H 2.159289 2.812724 4.257334 4.944802 4.611707 15 H 3.489326 2.135543 2.685754 4.028665 4.867350 16 H 2.812706 2.159283 3.455441 4.611711 4.944800 17 S 2.930580 2.930784 4.031500 4.828407 4.828267 18 O 3.336325 3.336696 4.003839 4.551987 4.551694 19 O 3.915226 3.915535 5.166041 6.083628 6.083418 6 7 8 9 10 6 C 0.000000 7 C 2.437896 0.000000 8 C 3.785166 2.961066 0.000000 9 H 3.921754 4.664943 2.630800 0.000000 10 H 3.393791 5.307093 4.569805 2.492277 0.000000 11 H 2.134106 4.569802 5.307091 4.305481 2.459292 12 H 1.090465 2.630796 4.664936 5.011900 4.305481 13 H 2.685751 1.082270 4.041171 5.611991 5.925716 14 H 3.455438 1.082254 2.763912 4.968767 6.029278 15 H 4.659347 4.041174 1.082269 2.415572 4.745870 16 H 4.257322 2.763882 1.082251 3.706898 5.566004 17 S 4.031177 2.729115 2.729483 4.512301 5.781745 18 O 4.003192 3.506464 3.507092 4.487173 5.369895 19 O 5.165562 3.318622 3.319295 5.545970 7.060549 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 4.745865 2.415564 0.000000 14 H 5.565996 3.706890 1.794491 0.000000 15 H 5.925714 5.611983 5.119701 3.795167 0.000000 16 H 6.029277 4.968750 3.795133 2.184300 1.794491 17 S 5.781547 4.511784 3.387418 2.614806 3.387986 18 O 5.369473 4.486143 4.019076 3.746010 4.020090 19 O 7.060243 5.545175 3.881931 2.751735 3.882973 16 17 18 19 16 H 0.000000 17 S 2.614907 0.000000 18 O 3.746272 1.406358 0.000000 19 O 2.752157 1.409588 2.641266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8202940 0.6694538 0.6370061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6762255454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000407 0.000000 -0.000622 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) = -0.594953181826E-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=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.86D-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 0.000638622 -0.000052506 -0.000953001 2 6 0.000638278 0.000052828 -0.000952342 3 6 0.000260454 -0.000002642 -0.000089106 4 6 -0.000022339 0.000006214 0.000492106 5 6 -0.000022623 -0.000006443 0.000492886 6 6 0.000260395 0.000002635 -0.000088596 7 6 0.001973378 -0.000126822 -0.003216082 8 6 0.001971800 0.000128809 -0.003213568 9 1 0.000013964 -0.000001190 0.000007525 10 1 -0.000028532 -0.000001380 0.000090115 11 1 -0.000028611 0.000001347 0.000090289 12 1 0.000013935 0.000001185 0.000007643 13 1 0.000249783 0.000011613 -0.000461599 14 1 0.000126465 0.000035828 -0.000163375 15 1 0.000249555 -0.000011259 -0.000461239 16 1 0.000126388 -0.000035701 -0.000163363 17 16 -0.004460025 0.000001465 0.005734554 18 8 -0.001318956 -0.000002858 0.002322354 19 8 -0.000641928 -0.000001124 0.000524797 ------------------------------------------------------------------- Cartesian Forces: Max 0.005734554 RMS 0.001277423 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 73 Maximum DWI gradient std dev = 0.004251109 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 3.17668 # 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 0.707294 -0.743412 -0.699403 2 6 0 0.707582 0.744246 -0.698719 3 6 0 1.858898 1.415649 -0.072796 4 6 0 2.895926 0.728177 0.443223 5 6 0 2.895623 -0.729245 0.442592 6 6 0 1.858311 -1.415838 -0.074028 7 6 0 -0.298160 -1.479986 -1.209012 8 6 0 -0.297627 1.481672 -1.207572 9 1 0 1.837466 2.505839 -0.061877 10 1 0 3.756755 1.228705 0.885051 11 1 0 3.756239 -1.230514 0.883993 12 1 0 1.836420 -2.506028 -0.064046 13 1 0 -0.323420 -2.559909 -1.144875 14 1 0 -1.124146 -1.088025 -1.787877 15 1 0 -0.322459 2.561545 -1.142458 16 1 0 -1.123851 1.090548 -1.786659 17 16 0 -1.884472 -0.000018 0.487441 18 8 0 -1.392802 -0.001162 1.804350 19 8 0 -3.111229 0.000115 -0.205350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487658 0.000000 3 C 2.525940 1.472444 0.000000 4 C 2.874244 2.468429 1.346968 0.000000 5 C 2.468427 2.874245 2.437415 1.457422 0.000000 6 C 1.472444 2.525941 2.831488 2.437415 1.346968 7 C 1.346544 2.493817 3.785312 4.219958 3.673098 8 C 2.493812 1.346541 2.437760 3.673099 4.219957 9 H 3.498765 2.187559 1.090455 2.129683 3.440923 10 H 3.962190 3.469941 2.134076 1.089388 2.184236 11 H 3.469939 3.962192 3.393749 2.184236 1.089388 12 H 2.187560 3.498766 3.921751 3.440924 2.129683 13 H 2.135528 3.489908 4.660142 4.868034 4.029096 14 H 2.158173 2.810465 4.255402 4.943418 4.611102 15 H 3.489904 2.135525 2.686182 4.029098 4.868032 16 H 2.810449 2.158167 3.455402 4.611105 4.943417 17 S 2.945927 2.946124 4.041139 4.835746 4.835606 18 O 3.351137 3.351507 4.013052 4.558266 4.557968 19 O 3.921485 3.921793 5.169475 6.085773 6.085562 6 7 8 9 10 6 C 0.000000 7 C 2.437759 0.000000 8 C 3.785308 2.961658 0.000000 9 H 3.921751 4.665149 2.630619 0.000000 10 H 3.393749 5.307018 4.569582 2.492272 0.000000 11 H 2.134076 4.569579 5.307017 4.305427 2.459219 12 H 1.090455 2.630615 4.665143 5.011867 4.305427 13 H 2.686180 1.082120 4.042149 5.612852 5.926383 14 H 3.455400 1.082115 2.761020 4.966496 6.027851 15 H 4.660137 4.042152 1.082119 2.415788 4.746288 16 H 4.255392 2.760994 1.082111 3.707737 5.565738 17 S 4.040819 2.754023 2.754370 4.520387 5.787167 18 O 4.012399 3.530653 3.531272 4.494718 5.373604 19 O 5.168994 3.333376 3.334040 5.548767 7.061701 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 4.746284 2.415782 0.000000 14 H 5.565730 3.707732 1.794730 0.000000 15 H 5.926382 5.612845 5.121454 3.791917 0.000000 16 H 6.027851 4.966483 3.791887 2.178574 1.794730 17 S 5.786968 4.519874 3.413851 2.634185 3.414391 18 O 5.373173 4.493676 4.048295 3.762651 4.049294 19 O 7.061391 5.547968 3.899783 2.763502 3.900812 16 17 18 19 16 H 0.000000 17 S 2.634276 0.000000 18 O 3.762912 1.405700 0.000000 19 O 2.763920 1.408862 2.644218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8076519 0.6664571 0.6358017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3675687039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000392 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) = -0.649250085468E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666013 -0.000040556 -0.000974965 2 6 0.000665753 0.000041030 -0.000974451 3 6 0.000264118 0.000002445 -0.000129923 4 6 -0.000047884 0.000005918 0.000501175 5 6 -0.000048154 -0.000006193 0.000501819 6 6 0.000263998 -0.000002382 -0.000129501 7 6 0.001753983 -0.000007223 -0.002898107 8 6 0.001752716 0.000009171 -0.002896248 9 1 0.000015551 -0.000000680 -0.000000107 10 1 -0.000032031 -0.000001521 0.000092050 11 1 -0.000032103 0.000001479 0.000092192 12 1 0.000015516 0.000000683 -0.000000011 13 1 0.000208307 0.000019102 -0.000399912 14 1 0.000121671 0.000042964 -0.000163940 15 1 0.000208123 -0.000018782 -0.000399641 16 1 0.000121608 -0.000042831 -0.000163945 17 16 -0.003873359 0.000001608 0.005121927 18 8 -0.001419699 -0.000002907 0.002210180 19 8 -0.000604129 -0.000001326 0.000611408 ------------------------------------------------------------------- Cartesian Forces: Max 0.005121927 RMS 0.001153156 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 = 0.000000031 at pt 68 Maximum DWI gradient std dev = 0.003860097 at pt 47 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 3.42103 # 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 0.710939 -0.743519 -0.704612 2 6 0 0.711225 0.744356 -0.703925 3 6 0 1.860357 1.415688 -0.073570 4 6 0 2.895591 0.728228 0.445913 5 6 0 2.895286 -0.729298 0.445285 6 6 0 1.859769 -1.415876 -0.074800 7 6 0 -0.289359 -1.479804 -1.223782 8 6 0 -0.288831 1.481500 -1.222333 9 1 0 1.838545 2.505851 -0.062115 10 1 0 3.754763 1.228662 0.891026 11 1 0 3.754243 -1.230476 0.889976 12 1 0 1.837497 -2.506039 -0.064279 13 1 0 -0.311501 -2.560133 -1.168441 14 1 0 -1.117020 -1.084680 -1.797874 15 1 0 -0.310550 2.561786 -1.166008 16 1 0 -1.116727 1.087211 -1.796657 17 16 0 -1.891664 -0.000015 0.497153 18 8 0 -1.398663 -0.001174 1.812969 19 8 0 -3.113630 0.000109 -0.202788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487875 0.000000 3 C 2.526173 1.472597 0.000000 4 C 2.874449 2.468572 1.346913 0.000000 5 C 2.468570 2.874450 2.437469 1.457526 0.000000 6 C 1.472596 2.526174 2.831565 2.437469 1.346913 7 C 1.346197 2.493653 3.785253 4.219857 3.673010 8 C 2.493649 1.346195 2.437827 3.673011 4.219856 9 H 3.498957 2.187610 1.090441 2.129644 3.440980 10 H 3.962376 3.470093 2.134056 1.089374 2.184260 11 H 3.470092 3.962378 3.393730 2.184261 1.089374 12 H 2.187610 3.498958 3.921805 3.440981 2.129644 13 H 2.135558 3.490185 4.660780 4.868768 4.029833 14 H 2.157092 2.807948 4.253215 4.941889 4.610495 15 H 3.490181 2.135555 2.686968 4.029834 4.868766 16 H 2.807935 2.157086 3.455424 4.610498 4.941888 17 S 2.961516 2.961707 4.050630 4.842601 4.842462 18 O 3.367448 3.367818 4.023399 4.565248 4.564945 19 O 3.928375 3.928683 5.173114 6.087833 6.087619 6 7 8 9 10 6 C 0.000000 7 C 2.437826 0.000000 8 C 3.785249 2.961305 0.000000 9 H 3.921805 4.665071 2.630804 0.000000 10 H 3.393730 5.306893 4.569559 2.492304 0.000000 11 H 2.134056 4.569557 5.306893 4.305405 2.459138 12 H 1.090441 2.630802 4.665065 5.011891 4.305405 13 H 2.686967 1.081972 4.042056 5.613452 5.927131 14 H 3.455423 1.082002 2.757249 4.963883 6.026276 15 H 4.660774 4.042059 1.081971 2.416675 4.747144 16 H 4.253207 2.757226 1.081999 3.708747 5.565525 17 S 4.050315 2.778268 2.778595 4.528422 5.791971 18 O 4.022740 3.555103 3.555715 4.503402 5.377757 19 O 5.172629 3.347996 3.348653 5.551807 7.062619 11 12 13 14 15 11 H 0.000000 12 H 2.492304 0.000000 13 H 4.747141 2.416670 0.000000 14 H 5.565519 3.708744 1.794996 0.000000 15 H 5.927129 5.613445 5.121920 3.787659 0.000000 16 H 6.026277 4.963872 3.787633 2.171891 1.794996 17 S 5.791771 4.527914 3.438797 2.654000 3.439310 18 O 5.377317 4.502348 4.076640 3.780409 4.077629 19 O 7.062305 5.551001 3.916535 2.776241 3.917555 16 17 18 19 16 H 0.000000 17 S 2.654082 0.000000 18 O 3.780671 1.405142 0.000000 19 O 2.776658 1.408232 2.646581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7951609 0.6634203 0.6346099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0589752771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000376 0.000000 -0.000604 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) = -0.698528159683E-02 A.U. after 12 cycles NFock= 11 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=1.48D-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=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000677340 -0.000031491 -0.000982126 2 6 0.000677160 0.000032085 -0.000981747 3 6 0.000267337 0.000005468 -0.000169062 4 6 -0.000072678 0.000006130 0.000505267 5 6 -0.000072933 -0.000006435 0.000505785 6 6 0.000267168 -0.000005341 -0.000168718 7 6 0.001559203 0.000067895 -0.002600406 8 6 0.001558224 -0.000066014 -0.002599089 9 1 0.000017487 -0.000000280 -0.000007762 10 1 -0.000035318 -0.000001686 0.000092925 11 1 -0.000035384 0.000001637 0.000093039 12 1 0.000017446 0.000000291 -0.000007684 13 1 0.000174112 0.000022435 -0.000344986 14 1 0.000115282 0.000045572 -0.000160047 15 1 0.000173970 -0.000022147 -0.000344788 16 1 0.000115231 -0.000045437 -0.000160068 17 16 -0.003342487 0.000001774 0.004558808 18 8 -0.001492194 -0.000002950 0.002095757 19 8 -0.000568966 -0.000001505 0.000674900 ------------------------------------------------------------------- Cartesian Forces: Max 0.004558808 RMS 0.001040496 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 = 0.003488527 at pt 47 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 3.66538 # 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 0.714964 -0.743596 -0.710352 2 6 0 0.715249 0.744437 -0.709663 3 6 0 1.861964 1.415750 -0.074649 4 6 0 2.895094 0.728275 0.448887 5 6 0 2.894787 -0.729346 0.448262 6 6 0 1.861375 -1.415937 -0.075878 7 6 0 -0.280747 -1.479280 -1.238351 8 6 0 -0.280225 1.480988 -1.236896 9 1 0 1.839869 2.505888 -0.062901 10 1 0 3.752403 1.228617 0.897650 11 1 0 3.751880 -1.230434 0.896607 12 1 0 1.838818 -2.506076 -0.065060 13 1 0 -0.300491 -2.559884 -1.190818 14 1 0 -1.109550 -1.081050 -1.808468 15 1 0 -0.299547 2.561554 -1.188372 16 1 0 -1.109259 1.083592 -1.807254 17 16 0 -1.898480 -0.000011 0.506660 18 8 0 -1.405373 -0.001187 1.821948 19 8 0 -3.116111 0.000102 -0.199733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488034 0.000000 3 C 2.526362 1.472705 0.000000 4 C 2.874579 2.468648 1.346874 0.000000 5 C 2.468647 2.874581 2.437539 1.457621 0.000000 6 C 1.472705 2.526363 2.831688 2.437539 1.346874 7 C 1.345902 2.493279 3.785051 4.219720 3.673021 8 C 2.493275 1.345901 2.438041 3.673022 4.219719 9 H 3.499107 2.187643 1.090425 2.129633 3.441058 10 H 3.962491 3.470186 2.134044 1.089362 2.184279 11 H 3.470185 3.962493 3.393731 2.184279 1.089362 12 H 2.187643 3.499108 3.921906 3.441059 2.129634 13 H 2.135625 3.490240 4.661299 4.869536 4.030788 14 H 2.156057 2.805292 4.250886 4.940291 4.609907 15 H 3.490237 2.135623 2.688006 4.030789 4.869534 16 H 2.805280 2.156052 3.455490 4.609909 4.940291 17 S 2.977268 2.977453 4.059956 4.848927 4.848789 18 O 3.385195 3.385565 4.034883 4.572901 4.572593 19 O 3.935855 3.936163 5.176962 6.089789 6.089572 6 7 8 9 10 6 C 0.000000 7 C 2.438041 0.000000 8 C 3.785048 2.960269 0.000000 9 H 3.921906 4.664789 2.631251 0.000000 10 H 3.393731 5.306742 4.569690 2.492362 0.000000 11 H 2.134044 4.569688 5.306742 4.305409 2.459051 12 H 1.090426 2.631249 4.664785 5.011965 4.305409 13 H 2.688005 1.081828 4.041185 5.613856 5.927932 14 H 3.455490 1.081913 2.752910 4.961068 6.024634 15 H 4.661294 4.041187 1.081827 2.418033 4.748317 16 H 4.250879 2.752889 1.081910 3.709858 5.565366 17 S 4.059644 2.801850 2.802159 4.536428 5.796109 18 O 4.034217 3.579801 3.580410 4.513278 5.382323 19 O 5.176474 3.362528 3.363181 5.555126 7.063284 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 4.748314 2.418029 0.000000 14 H 5.565361 3.709857 1.795277 0.000000 15 H 5.927931 5.613849 5.121438 3.782748 0.000000 16 H 6.024637 4.961059 3.782725 2.164642 1.795277 17 S 5.795910 4.535926 3.462362 2.674112 3.462851 18 O 5.381873 4.512210 4.104200 3.799150 4.105182 19 O 7.062965 5.554312 3.932365 2.789840 3.933380 16 17 18 19 16 H 0.000000 17 S 2.674184 0.000000 18 O 3.799413 1.404685 0.000000 19 O 2.790256 1.407699 2.648362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7827995 0.6603576 0.6334260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7502130364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000361 0.000000 -0.000590 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) = -0.743296648756E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000674723 -0.000024598 -0.000975233 2 6 0.000674616 0.000025283 -0.000974966 3 6 0.000269399 0.000006321 -0.000204070 4 6 -0.000095351 0.000006680 0.000503502 5 6 -0.000095590 -0.000007001 0.000503910 6 6 0.000269193 -0.000006138 -0.000203788 7 6 0.001388832 0.000107679 -0.002326987 8 6 0.001388121 -0.000105883 -0.002326113 9 1 0.000019525 -0.000000035 -0.000014945 10 1 -0.000038223 -0.000001851 0.000092592 11 1 -0.000038282 0.000001797 0.000092682 12 1 0.000019481 0.000000052 -0.000014883 13 1 0.000146652 0.000022824 -0.000297016 14 1 0.000107944 0.000044559 -0.000153141 15 1 0.000146549 -0.000022568 -0.000296879 16 1 0.000107908 -0.000044425 -0.000153172 17 16 -0.002872643 0.000001954 0.004051955 18 8 -0.001537549 -0.000002989 0.001980601 19 8 -0.000535305 -0.000001661 0.000715953 ------------------------------------------------------------------- Cartesian Forces: Max 0.004051955 RMS 0.000939800 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 = 0.003161539 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 3.90974 # 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 0.719317 -0.743652 -0.716579 2 6 0 0.719602 0.744498 -0.715890 3 6 0 1.863719 1.415828 -0.076051 4 6 0 2.894424 0.728316 0.452130 5 6 0 2.894116 -0.729390 0.451507 6 6 0 1.863129 -1.416013 -0.077278 7 6 0 -0.272308 -1.478542 -1.252668 8 6 0 -0.271790 1.480261 -1.251208 9 1 0 1.841467 2.505946 -0.064288 10 1 0 3.749670 1.228570 0.904888 11 1 0 3.749143 -1.230392 0.903851 12 1 0 1.840413 -2.506132 -0.066442 13 1 0 -0.290234 -2.559320 -1.212002 14 1 0 -1.101836 -1.077330 -1.819495 15 1 0 -0.289297 2.561007 -1.209547 16 1 0 -1.101547 1.079882 -1.818284 17 16 0 -1.904911 -0.000006 0.515944 18 8 0 -1.412903 -0.001202 1.831259 19 8 0 -3.118666 0.000094 -0.196223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488150 0.000000 3 C 2.526516 1.472780 0.000000 4 C 2.874659 2.468680 1.346848 0.000000 5 C 2.468679 2.874660 2.437620 1.457706 0.000000 6 C 1.472780 2.526517 2.831841 2.437620 1.346848 7 C 1.345651 2.492775 3.784761 4.219568 3.673103 8 C 2.492772 1.345649 2.438349 3.673104 4.219568 9 H 3.499227 2.187662 1.090409 2.129641 3.441149 10 H 3.962556 3.470239 2.134038 1.089353 2.184292 11 H 3.470238 3.962558 3.393746 2.184293 1.089353 12 H 2.187663 3.499228 3.922040 3.441150 2.129642 13 H 2.135717 3.490145 4.661727 4.870312 4.031872 14 H 2.155078 2.802612 4.248522 4.938697 4.609353 15 H 3.490142 2.135715 2.689187 4.031873 4.870310 16 H 2.802601 2.155073 3.455580 4.609356 4.938698 17 S 2.993109 2.993288 4.069106 4.854704 4.854567 18 O 3.404273 3.404645 4.047475 4.581186 4.580872 19 O 3.943862 3.944172 5.181014 6.091627 6.091408 6 7 8 9 10 6 C 0.000000 7 C 2.438348 0.000000 8 C 3.784758 2.958804 0.000000 9 H 3.922040 4.664380 2.631856 0.000000 10 H 3.393745 5.306582 4.569928 2.492435 0.000000 11 H 2.134038 4.569926 5.306583 4.305431 2.458962 12 H 1.090409 2.631855 4.664376 5.012078 4.305432 13 H 2.689186 1.081691 4.039813 5.614117 5.928757 14 H 3.455581 1.081841 2.748308 4.958189 6.023001 15 H 4.661723 4.039815 1.081690 2.419670 4.749682 16 H 4.248517 2.748289 1.081839 3.710996 5.565256 17 S 4.068799 2.824792 2.825085 4.544427 5.799566 18 O 4.046800 3.604732 3.605340 4.524357 5.387268 19 O 5.180520 3.377010 3.377661 5.558743 7.063684 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 4.749679 2.419668 0.000000 14 H 5.565252 3.710996 1.795561 0.000000 15 H 5.928756 5.614111 5.120327 3.777532 0.000000 16 H 6.023004 4.958182 3.777512 2.157212 1.795562 17 S 5.799366 4.543929 3.484691 2.694407 3.485157 18 O 5.386809 4.523274 4.131076 3.818745 4.132058 19 O 7.063360 5.557920 3.947459 2.804186 3.948472 16 17 18 19 16 H 0.000000 17 S 2.694471 0.000000 18 O 3.819011 1.404324 0.000000 19 O 2.804602 1.407260 2.649587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7705513 0.6572824 0.6322452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4411590735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000348 0.000000 -0.000574 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) = -0.784043001045E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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=7.00D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000660964 -0.000019331 -0.000955909 2 6 0.000660917 0.000020082 -0.000955741 3 6 0.000269706 0.000005371 -0.000232776 4 6 -0.000114753 0.000007457 0.000495333 5 6 -0.000114976 -0.000007783 0.000495647 6 6 0.000269469 -0.000005142 -0.000232543 7 6 0.001241284 0.000122014 -0.002079985 8 6 0.001240817 -0.000120313 -0.002079469 9 1 0.000021417 0.000000042 -0.000021186 10 1 -0.000040586 -0.000002002 0.000090993 11 1 -0.000040638 0.000001945 0.000091059 12 1 0.000021372 -0.000000019 -0.000021137 13 1 0.000124954 0.000021340 -0.000255749 14 1 0.000100227 0.000041076 -0.000144495 15 1 0.000124885 -0.000021115 -0.000255663 16 1 0.000100205 -0.000040945 -0.000144536 17 16 -0.002465243 0.000002138 0.003604046 18 8 -0.001557902 -0.000003021 0.001865981 19 8 -0.000502121 -0.000001796 0.000736130 ------------------------------------------------------------------- Cartesian Forces: Max 0.003604046 RMS 0.000850722 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 = 0.002905057 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 4.15410 # 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 0.723946 -0.743692 -0.723239 2 6 0 0.724230 0.744544 -0.722549 3 6 0 1.865618 1.415912 -0.077776 4 6 0 2.893583 0.728353 0.455611 5 6 0 2.893273 -0.729429 0.454990 6 6 0 1.865026 -1.416096 -0.079001 7 6 0 -0.264023 -1.477698 -1.266697 8 6 0 -0.263507 1.479429 -1.265235 9 1 0 1.843353 2.506017 -0.066287 10 1 0 3.746575 1.228523 0.912675 11 1 0 3.746044 -1.230351 0.911644 12 1 0 1.842295 -2.506201 -0.068437 13 1 0 -0.280579 -2.558577 -1.232026 14 1 0 -1.093959 -1.073684 -1.830818 15 1 0 -0.279646 2.560281 -1.229565 16 1 0 -1.093671 1.076247 -1.829612 17 16 0 -1.910966 0.000000 0.525003 18 8 0 -1.421201 -0.001218 1.840865 19 8 0 -3.121279 0.000084 -0.192314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488236 0.000000 3 C 2.526644 1.472832 0.000000 4 C 2.874705 2.468687 1.346830 0.000000 5 C 2.468686 2.874707 2.437705 1.457782 0.000000 6 C 1.472832 2.526645 2.832009 2.437705 1.346830 7 C 1.345434 2.492208 3.784427 4.219417 3.673232 8 C 2.492206 1.345433 2.438702 3.673233 4.219418 9 H 3.499324 2.187671 1.090393 2.129660 3.441246 10 H 3.962592 3.470268 2.134035 1.089345 2.184302 11 H 3.470267 3.962594 3.393768 2.184303 1.089345 12 H 2.187672 3.499325 3.922194 3.441246 2.129660 13 H 2.135824 3.489960 4.662084 4.871072 4.033008 14 H 2.154160 2.800005 4.246215 4.937164 4.608845 15 H 3.489957 2.135822 2.690419 4.033008 4.871071 16 H 2.799995 2.154154 3.455675 4.608847 4.937165 17 S 3.008978 3.009151 4.078080 4.859939 4.859803 18 O 3.424552 3.424927 4.061111 4.590051 4.589731 19 O 3.952321 3.952634 5.185251 6.093336 6.093113 6 7 8 9 10 6 C 0.000000 7 C 2.438702 0.000000 8 C 3.784424 2.957127 0.000000 9 H 3.922194 4.663904 2.632531 0.000000 10 H 3.393768 5.306429 4.570230 2.492511 0.000000 11 H 2.134035 4.570228 5.306431 4.305465 2.458875 12 H 1.090393 2.632531 4.663901 5.012219 4.305466 13 H 2.690419 1.081562 4.038179 5.614281 5.929574 14 H 3.455677 1.081783 2.743705 4.955364 6.021435 15 H 4.662080 4.038180 1.081561 2.421422 4.751129 16 H 4.246210 2.743688 1.081780 3.712097 5.565187 17 S 4.077777 2.847140 2.847417 4.552434 5.802356 18 O 4.060426 3.629876 3.630486 4.536603 5.392561 19 O 5.184751 3.391468 3.392121 5.562657 7.063815 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 4.751126 2.421420 0.000000 14 H 5.565183 3.712099 1.795841 0.000000 15 H 5.929574 5.614275 5.118859 3.772309 0.000000 16 H 6.021438 4.955357 3.772291 2.149932 1.795842 17 S 5.802156 4.551943 3.505943 2.714809 3.506388 18 O 5.392091 4.535502 4.157375 3.839079 4.158361 19 O 7.063485 5.561823 3.961985 2.819166 3.963001 16 17 18 19 16 H 0.000000 17 S 2.714865 0.000000 18 O 3.839350 1.404053 0.000000 19 O 2.819586 1.406912 2.650298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7584076 0.6542058 0.6310634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1318319559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000337 0.000000 -0.000557 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) = -0.821216116339E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638999 -0.000015294 -0.000926256 2 6 0.000639010 0.000016087 -0.000926174 3 6 0.000267823 0.000003207 -0.000253714 4 6 -0.000130052 0.000008371 0.000480698 5 6 -0.000130261 -0.000008692 0.000480935 6 6 0.000267568 -0.000002943 -0.000253523 7 6 0.001114215 0.000120037 -0.001859956 8 6 0.001113969 -0.000118432 -0.001859732 9 1 0.000022957 -0.000000037 -0.000026133 10 1 -0.000042283 -0.000002134 0.000088170 11 1 -0.000042329 0.000002076 0.000088220 12 1 0.000022911 0.000000064 -0.000026094 13 1 0.000107903 0.000018862 -0.000220672 14 1 0.000092583 0.000036237 -0.000135128 15 1 0.000107865 -0.000018663 -0.000220627 16 1 0.000092575 -0.000036109 -0.000135176 17 16 -0.002118695 0.000002322 0.003214440 18 8 -0.001556116 -0.000003050 0.001753067 19 8 -0.000468643 -0.000001910 0.000737656 ------------------------------------------------------------------- Cartesian Forces: Max 0.003214440 RMS 0.000772435 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 = 0.002748624 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 4.39847 # 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 0.728797 -0.743721 -0.730267 2 6 0 0.729082 0.744579 -0.729576 3 6 0 1.867647 1.415998 -0.079803 4 6 0 2.892580 0.728386 0.459288 5 6 0 2.892269 -0.729464 0.458669 6 6 0 1.867054 -1.416180 -0.081028 7 6 0 -0.255870 -1.476830 -1.280424 8 6 0 -0.255355 1.478573 -1.278961 9 1 0 1.845518 2.506096 -0.068868 10 1 0 3.743145 1.228480 0.920921 11 1 0 3.742611 -1.230314 0.919893 12 1 0 1.844456 -2.506278 -0.071015 13 1 0 -0.271389 -2.557759 -1.250958 14 1 0 -1.085978 -1.070235 -1.842338 15 1 0 -0.270457 2.559479 -1.248494 16 1 0 -1.085690 1.072809 -1.841138 17 16 0 -1.916671 0.000007 0.533849 18 8 0 -1.430202 -0.001236 1.850730 19 8 0 -3.123930 0.000072 -0.188074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488299 0.000000 3 C 2.526750 1.472868 0.000000 4 C 2.874734 2.468681 1.346817 0.000000 5 C 2.468680 2.874736 2.437787 1.457850 0.000000 6 C 1.472868 2.526751 2.832177 2.437787 1.346817 7 C 1.345247 2.491630 3.784081 4.219279 3.673387 8 C 2.491628 1.345246 2.439064 3.673389 4.219279 9 H 3.499404 2.187672 1.090378 2.129681 3.441341 10 H 3.962612 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962614 3.393795 2.184311 1.089339 12 H 2.187674 3.499404 3.922354 3.441342 2.129682 13 H 2.135937 3.489730 4.662384 4.871796 4.034132 14 H 2.153305 2.797540 4.244029 4.935731 4.608384 15 H 3.489728 2.135935 2.691631 4.034133 4.871795 16 H 2.797530 2.153300 3.455760 4.608385 4.935732 17 S 3.024833 3.025002 4.086889 4.864667 4.864533 18 O 3.445882 3.446262 4.075699 4.599446 4.599120 19 O 3.961149 3.961466 5.189645 6.094909 6.094682 6 7 8 9 10 6 C 0.000000 7 C 2.439064 0.000000 8 C 3.784079 2.955404 0.000000 9 H 3.922354 4.663411 2.633210 0.000000 10 H 3.393795 5.306293 4.570561 2.492584 0.000000 11 H 2.134035 4.570559 5.306294 4.305504 2.458794 12 H 1.090378 2.633211 4.663408 5.012375 4.305505 13 H 2.691631 1.081442 4.036462 5.614380 5.930358 14 H 3.455761 1.081733 2.739297 4.952677 6.019977 15 H 4.662381 4.036462 1.081441 2.423163 4.752570 16 H 4.244025 2.739281 1.081731 3.713116 5.565146 17 S 4.086591 2.868954 2.869217 4.560462 5.804523 18 O 4.075003 3.655210 3.655826 4.549936 5.398173 19 O 5.189137 3.405913 3.406571 5.566847 7.063680 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.752568 2.423162 0.000000 14 H 5.565143 3.713118 1.796111 0.000000 15 H 5.930358 5.614375 5.117240 3.767300 0.000000 16 H 6.019979 4.952671 3.767284 2.143044 1.796112 17 S 5.804325 4.559978 3.526281 2.735275 3.526707 18 O 5.397693 4.548816 4.183196 3.860051 4.184191 19 O 7.063344 5.566000 3.976081 2.834677 3.977105 16 17 18 19 16 H 0.000000 17 S 2.735324 0.000000 18 O 3.860330 1.403862 0.000000 19 O 2.835103 1.406644 2.650554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463667 0.6511363 0.6298769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8223770509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.855217677531E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611490 -0.000012204 -0.000888538 2 6 0.000611549 0.000013021 -0.000888525 3 6 0.000263519 0.000000441 -0.000266359 4 6 -0.000140773 0.000009317 0.000460068 5 6 -0.000140966 -0.000009624 0.000460240 6 6 0.000263246 -0.000000153 -0.000266196 7 6 0.001005041 0.000109127 -0.001666189 8 6 0.001004986 -0.000107617 -0.001666204 9 1 0.000024003 -0.000000236 -0.000029607 10 1 -0.000043238 -0.000002242 0.000084267 11 1 -0.000043278 0.000002185 0.000084302 12 1 0.000023957 0.000000265 -0.000029575 13 1 0.000094449 0.000016031 -0.000191140 14 1 0.000085342 0.000030954 -0.000125761 15 1 0.000094437 -0.000015855 -0.000191130 16 1 0.000085348 -0.000030830 -0.000125815 17 16 -0.001829132 0.000002499 0.002879997 18 8 -0.001535503 -0.000003076 0.001642992 19 8 -0.000434476 -0.000002003 0.000723173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002879997 RMS 0.000703831 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 = 0.002714363 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 4.64285 # 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 0.733824 -0.743741 -0.737594 2 6 0 0.734109 0.744606 -0.736903 3 6 0 1.869791 1.416079 -0.082100 4 6 0 2.891434 0.728414 0.463111 5 6 0 2.891121 -0.729495 0.462493 6 6 0 1.869195 -1.416258 -0.083322 7 6 0 -0.247825 -1.475994 -1.293852 8 6 0 -0.247310 1.477750 -1.292390 9 1 0 1.847940 2.506178 -0.071966 10 1 0 3.739424 1.228440 0.929518 11 1 0 3.738887 -1.230280 0.928494 12 1 0 1.846873 -2.506356 -0.074110 13 1 0 -0.262548 -2.556938 -1.268890 14 1 0 -1.077925 -1.067054 -1.853992 15 1 0 -0.261615 2.558674 -1.266425 16 1 0 -1.077635 1.069640 -1.852799 17 16 0 -1.922064 0.000015 0.542507 18 8 0 -1.439830 -0.001255 1.860816 19 8 0 -3.126593 0.000059 -0.183582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.526839 1.472894 0.000000 4 C 2.874754 2.468673 1.346808 0.000000 5 C 2.468672 2.874756 2.437864 1.457909 0.000000 6 C 1.472894 2.526840 2.832337 2.437864 1.346808 7 C 1.345085 2.491075 3.783745 4.219157 3.673553 8 C 2.491073 1.345084 2.439411 3.673554 4.219158 9 H 3.499470 2.187669 1.090365 2.129702 3.441431 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470298 3.962626 3.393823 2.184317 1.089335 12 H 2.187670 3.499470 3.922510 3.441432 2.129703 13 H 2.136051 3.489488 4.662639 4.872470 4.035203 14 H 2.152513 2.795258 4.242002 4.934418 4.607969 15 H 3.489485 2.136049 2.692777 4.035204 4.872470 16 H 2.795249 2.152508 3.455824 4.607969 4.934419 17 S 3.040653 3.040816 4.095551 4.868945 4.868812 18 O 3.468110 3.468496 4.091130 4.609321 4.608988 19 O 3.970263 3.970584 5.194157 6.096340 6.096109 6 7 8 9 10 6 C 0.000000 7 C 2.439411 0.000000 8 C 3.783744 2.953745 0.000000 9 H 3.922510 4.662932 2.633851 0.000000 10 H 3.393823 5.306176 4.570896 2.492649 0.000000 11 H 2.134035 4.570894 5.306177 4.305545 2.458720 12 H 1.090366 2.633852 4.662929 5.012535 4.305546 13 H 2.692777 1.081332 4.034785 5.614439 5.931093 14 H 3.455826 1.081691 2.735204 4.950181 6.018644 15 H 4.662636 4.034785 1.081331 2.424812 4.753947 16 H 4.241998 2.735190 1.081689 3.714027 5.565121 17 S 4.095258 2.890311 2.890562 4.568518 5.806139 18 O 4.090422 3.680714 3.681340 4.564241 5.404085 19 O 5.193641 3.420342 3.421008 5.571272 7.063293 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 4.753945 2.424812 0.000000 14 H 5.565119 3.714029 1.796368 0.000000 15 H 5.931093 5.614434 5.115613 3.762645 0.000000 16 H 6.018647 4.950175 3.762630 2.136695 1.796369 17 S 5.805943 4.568041 3.545866 2.755797 3.546274 18 O 5.403594 4.563100 4.208630 3.881584 4.209640 19 O 7.062950 5.570410 3.989848 2.850622 3.990884 16 17 18 19 16 H 0.000000 17 S 2.755839 0.000000 18 O 3.881872 1.403741 0.000000 19 O 2.851056 1.406448 2.650421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7344319 0.6480792 0.6286828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5130148714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000321 0.000000 -0.000526 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) = -0.886399696839E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-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 0.000580597 -0.000009870 -0.000844978 2 6 0.000580697 0.000010691 -0.000845030 3 6 0.000256792 -0.000002423 -0.000271048 4 6 -0.000146835 0.000010207 0.000434362 5 6 -0.000147018 -0.000010493 0.000434485 6 6 0.000256510 0.000002726 -0.000270907 7 6 0.000911262 0.000094552 -0.001497024 8 6 0.000911376 -0.000093131 -0.001497234 9 1 0.000024496 -0.000000505 -0.000031609 10 1 -0.000043432 -0.000002325 0.000079486 11 1 -0.000043467 0.000002270 0.000079511 12 1 0.000024450 0.000000537 -0.000031585 13 1 0.000083716 0.000013270 -0.000166456 14 1 0.000078713 0.000025850 -0.000116847 15 1 0.000083727 -0.000013114 -0.000166473 16 1 0.000078731 -0.000025731 -0.000116910 17 16 -0.001591140 0.000002670 0.002595837 18 8 -0.001499618 -0.000003099 0.001536820 19 8 -0.000399555 -0.000002082 0.000695599 ------------------------------------------------------------------- Cartesian Forces: Max 0.002595837 RMS 0.000643703 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 = 0.002805243 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24439 NET REACTION COORDINATE UP TO THIS POINT = 4.88724 # 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 0.738986 -0.743755 -0.745152 2 6 0 0.739273 0.744627 -0.744462 3 6 0 1.872029 1.416153 -0.084619 4 6 0 2.890169 0.728439 0.467024 5 6 0 2.889854 -0.729522 0.466407 6 6 0 1.871431 -1.416329 -0.085841 7 6 0 -0.239867 -1.475222 -1.307000 8 6 0 -0.239350 1.476990 -1.305541 9 1 0 1.850580 2.506257 -0.075489 10 1 0 3.735465 1.228404 0.938352 11 1 0 3.734924 -1.230251 0.937330 12 1 0 1.849508 -2.506432 -0.077631 13 1 0 -0.253964 -2.556156 -1.285934 14 1 0 -1.069813 -1.064172 -1.865748 15 1 0 -0.253029 2.557908 -1.283472 16 1 0 -1.069521 1.066771 -1.864563 17 16 0 -1.927198 0.000025 0.551015 18 8 0 -1.450005 -0.001277 1.871088 19 8 0 -3.129241 0.000045 -0.178919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488383 0.000000 3 C 2.526914 1.472914 0.000000 4 C 2.874772 2.468666 1.346799 0.000000 5 C 2.468666 2.874773 2.437933 1.457961 0.000000 6 C 1.472914 2.526914 2.832482 2.437933 1.346799 7 C 1.344943 2.490561 3.783433 4.219053 3.673717 8 C 2.490560 1.344942 2.439728 3.673718 4.219054 9 H 3.499524 2.187663 1.090354 2.129720 3.441513 10 H 3.962636 3.470312 2.134037 1.089330 2.184322 11 H 3.470312 3.962637 3.393849 2.184322 1.089330 12 H 2.187664 3.499525 3.922656 3.441514 2.129720 13 H 2.136163 3.489252 4.662857 4.873089 4.036196 14 H 2.151780 2.793176 4.240150 4.933228 4.607592 15 H 3.489250 2.136161 2.693831 4.036197 4.873088 16 H 2.793167 2.151775 3.455862 4.607592 4.933228 17 S 3.056435 3.056593 4.104093 4.872849 4.872719 18 O 3.491084 3.491477 4.107288 4.619631 4.619291 19 O 3.979578 3.979905 5.198746 6.097631 6.097395 6 7 8 9 10 6 C 0.000000 7 C 2.439728 0.000000 8 C 3.783432 2.952213 0.000000 9 H 3.922656 4.662485 2.634431 0.000000 10 H 3.393848 5.306078 4.571215 2.492705 0.000000 11 H 2.134036 4.571213 5.306079 4.305584 2.458655 12 H 1.090355 2.634432 4.662483 5.012690 4.305584 13 H 2.693832 1.081231 4.033220 5.614473 5.931769 14 H 3.455864 1.081652 2.731485 4.947898 6.017440 15 H 4.662854 4.033220 1.081230 2.426327 4.755226 16 H 4.240145 2.731471 1.081651 3.714821 5.565101 17 S 4.103806 2.911298 2.911538 4.576605 5.807296 18 O 4.106565 3.706372 3.707011 4.579383 5.410287 19 O 5.198221 3.434744 3.435421 5.575878 7.062673 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 4.755224 2.426327 0.000000 14 H 5.565099 3.714823 1.796610 0.000000 15 H 5.931769 5.614469 5.114065 3.758411 0.000000 16 H 6.017442 4.947892 3.758397 2.130944 1.796612 17 S 5.807102 4.576137 3.564850 2.776395 3.565242 18 O 5.409784 4.578220 4.233759 3.903619 4.234788 19 O 7.062323 5.575001 4.003357 2.866914 4.004410 16 17 18 19 16 H 0.000000 17 S 2.776432 0.000000 18 O 3.903919 1.403677 0.000000 19 O 2.867359 1.406312 2.649975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7226087 0.6450368 0.6274782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2039772629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000317 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) = -0.915067119661E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000547995 -0.000008135 -0.000797652 2 6 0.000548130 0.000008951 -0.000797753 3 6 0.000247843 -0.000005042 -0.000268816 4 6 -0.000148496 0.000010939 0.000404810 5 6 -0.000148665 -0.000011203 0.000404893 6 6 0.000247551 0.000005352 -0.000268686 7 6 0.000830618 0.000079570 -0.001350176 8 6 0.000830876 -0.000078233 -0.001350551 9 1 0.000024444 -0.000000794 -0.000032287 10 1 -0.000042901 -0.000002379 0.000074073 11 1 -0.000042932 0.000002326 0.000074090 12 1 0.000024398 0.000000826 -0.000032266 13 1 0.000075034 0.000010809 -0.000145922 14 1 0.000072792 0.000021277 -0.000108633 15 1 0.000075064 -0.000010669 -0.000145961 16 1 0.000072820 -0.000021162 -0.000108702 17 16 -0.001398368 0.000002834 0.002356070 18 8 -0.001452063 -0.000003122 0.001435526 19 8 -0.000364140 -0.000002148 0.000657945 ------------------------------------------------------------------- Cartesian Forces: Max 0.002356070 RMS 0.000590882 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 = 0.002996775 at pt 72 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 5.13163 # 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 0.744250 -0.743765 -0.752877 2 6 0 0.744539 0.744645 -0.752188 3 6 0 1.874342 1.416218 -0.087314 4 6 0 2.888814 0.728460 0.470971 5 6 0 2.888498 -0.729546 0.470354 6 6 0 1.873740 -1.416392 -0.088534 7 6 0 -0.231970 -1.474527 -1.319899 8 6 0 -0.231451 1.476308 -1.318444 9 1 0 1.853393 2.506332 -0.079334 10 1 0 3.731325 1.228371 0.947308 11 1 0 3.730781 -1.230226 0.946287 12 1 0 1.852316 -2.506503 -0.081474 13 1 0 -0.245563 -2.555435 -1.302210 14 1 0 -1.061639 -1.061590 -1.877598 15 1 0 -0.244624 2.557203 -1.299754 16 1 0 -1.061343 1.064202 -1.876423 17 16 0 -1.932129 0.000036 0.559414 18 8 0 -1.460650 -0.001300 1.881519 19 8 0 -3.131845 0.000029 -0.174168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488410 0.000000 3 C 2.526976 1.472930 0.000000 4 C 2.874788 2.468663 1.346792 0.000000 5 C 2.468663 2.874789 2.437994 1.458006 0.000000 6 C 1.472931 2.526977 2.832610 2.437993 1.346792 7 C 1.344817 2.490098 3.783150 4.218965 3.673871 8 C 2.490097 1.344816 2.440011 3.673872 4.218966 9 H 3.499570 2.187654 1.090345 2.129733 3.441585 10 H 3.962646 3.470327 2.134038 1.089327 2.184326 11 H 3.470327 3.962648 3.393872 2.184327 1.089327 12 H 2.187656 3.499571 3.922788 3.441586 2.129734 13 H 2.136269 3.489034 4.663046 4.873650 4.037103 14 H 2.151104 2.791292 4.238471 4.932154 4.607247 15 H 3.489031 2.136267 2.694786 4.037103 4.873650 16 H 2.791283 2.151099 3.455874 4.607246 4.932153 17 S 3.072189 3.072343 4.112547 4.876466 4.876337 18 O 3.514666 3.515068 4.124055 4.630339 4.629992 19 O 3.989016 3.989350 5.203368 6.098783 6.098543 6 7 8 9 10 6 C 0.000000 7 C 2.440011 0.000000 8 C 3.783149 2.950835 0.000000 9 H 3.922788 4.662079 2.634941 0.000000 10 H 3.393871 5.305996 4.571509 2.492751 0.000000 11 H 2.134037 4.571507 5.305998 4.305619 2.458597 12 H 1.090345 2.634942 4.662077 5.012836 4.305619 13 H 2.694787 1.081138 4.031800 5.614493 5.932383 14 H 3.455877 1.081617 2.728148 4.945830 6.016355 15 H 4.663044 4.031800 1.081137 2.427692 4.756391 16 H 4.238466 2.728135 1.081616 3.715501 5.565076 17 S 4.112267 2.932011 2.932240 4.584724 5.808096 18 O 4.123318 3.732174 3.732830 4.595220 5.416775 19 O 5.202832 3.449099 3.449791 5.580605 7.061844 11 12 13 14 15 11 H 0.000000 12 H 2.492752 0.000000 13 H 4.756389 2.427692 0.000000 14 H 5.565075 3.715504 1.796837 0.000000 15 H 5.932383 5.614489 5.112639 3.754608 0.000000 16 H 6.016356 4.945824 3.754595 2.125792 1.796839 17 S 5.807905 4.584266 3.583375 2.797111 3.583753 18 O 5.416260 4.594032 4.258659 3.926116 4.259714 19 O 7.061486 5.579709 4.016653 2.883481 4.017728 16 17 18 19 16 H 0.000000 17 S 2.797144 0.000000 18 O 3.926432 1.403658 0.000000 19 O 2.883941 1.406222 2.649291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7109026 0.6420088 0.6262606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8954581961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941483989567E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000514927 -0.000006879 -0.000748417 2 6 0.000515091 0.000007683 -0.000748563 3 6 0.000237043 -0.000007224 -0.000261089 4 6 -0.000146267 0.000011445 0.000372769 5 6 -0.000146428 -0.000011684 0.000372826 6 6 0.000236745 0.000007534 -0.000260967 7 6 0.000761130 0.000065890 -0.001223060 8 6 0.000761512 -0.000064630 -0.001223573 9 1 0.000023909 -0.000001058 -0.000031877 10 1 -0.000041730 -0.000002401 0.000068283 11 1 -0.000041756 0.000002352 0.000068294 12 1 0.000023864 0.000001090 -0.000031860 13 1 0.000067911 0.000008735 -0.000128869 14 1 0.000067593 0.000017371 -0.000101211 15 1 0.000067957 -0.000008609 -0.000128927 16 1 0.000067632 -0.000017259 -0.000101286 17 16 -0.001244055 0.000002994 0.002154383 18 8 -0.001396364 -0.000003145 0.001339930 19 8 -0.000328714 -0.000002205 0.000613214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154383 RMS 0.000544328 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 = 0.003247697 at pt 72 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 5.37604 # 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 0.749587 -0.743771 -0.760712 2 6 0 0.749878 0.744660 -0.760025 3 6 0 1.876707 1.416275 -0.090134 4 6 0 2.887402 0.728479 0.474898 5 6 0 2.887084 -0.729567 0.474282 6 6 0 1.876102 -1.416445 -0.091353 7 6 0 -0.224113 -1.473911 -1.332582 8 6 0 -0.223589 1.475706 -1.331133 9 1 0 1.856331 2.506400 -0.083396 10 1 0 3.727065 1.228342 0.956277 11 1 0 3.726518 -1.230204 0.955257 12 1 0 1.855248 -2.506567 -0.085534 13 1 0 -0.237288 -2.554783 -1.317837 14 1 0 -1.053390 -1.059288 -1.889550 15 1 0 -0.236342 2.556568 -1.315388 16 1 0 -1.053088 1.061913 -1.888385 17 16 0 -1.936915 0.000048 0.567748 18 8 0 -1.471696 -0.001326 1.892084 19 8 0 -3.134378 0.000010 -0.169405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488431 0.000000 3 C 2.527029 1.472944 0.000000 4 C 2.874804 2.468664 1.346784 0.000000 5 C 2.468664 2.874806 2.438046 1.458046 0.000000 6 C 1.472945 2.527030 2.832721 2.438045 1.346784 7 C 1.344705 2.489686 3.782896 4.218889 3.674010 8 C 2.489685 1.344704 2.440257 3.674011 4.218890 9 H 3.499608 2.187646 1.090336 2.129743 3.441648 10 H 3.962658 3.470343 2.134038 1.089323 2.184330 11 H 3.470343 3.962659 3.393891 2.184331 1.089323 12 H 2.187647 3.499608 3.922904 3.441649 2.129743 13 H 2.136370 3.488836 4.663211 4.874156 4.037921 14 H 2.150478 2.789593 4.236954 4.931183 4.606924 15 H 3.488834 2.136368 2.695643 4.037921 4.874155 16 H 2.789585 2.150473 3.455861 4.606923 4.931181 17 S 3.087939 3.088088 4.120949 4.879884 4.879758 18 O 3.538736 3.539148 4.141327 4.641419 4.641063 19 O 3.998505 3.998847 5.207981 6.099805 6.099558 6 7 8 9 10 6 C 0.000000 7 C 2.440257 0.000000 8 C 3.782895 2.949617 0.000000 9 H 3.922904 4.661716 2.635384 0.000000 10 H 3.393891 5.305927 4.571772 2.492789 0.000000 11 H 2.134038 4.571771 5.305928 4.305649 2.458547 12 H 1.090337 2.635384 4.661714 5.012968 4.305649 13 H 2.695644 1.081053 4.030534 5.614505 5.932936 14 H 3.455864 1.081585 2.725178 4.943966 6.015375 15 H 4.663209 4.030534 1.081052 2.428910 4.757441 16 H 4.236949 2.725165 1.081583 3.716080 5.565039 17 S 4.120676 2.952541 2.952762 4.592876 5.808643 18 O 4.140572 3.758116 3.758793 4.611614 5.423554 19 O 5.207432 3.463389 3.464099 5.585388 7.060832 11 12 13 14 15 11 H 0.000000 12 H 2.492790 0.000000 13 H 4.757439 2.428910 0.000000 14 H 5.565039 3.716082 1.797049 0.000000 15 H 5.932936 5.614502 5.111352 3.751219 0.000000 16 H 6.015375 4.943960 3.751207 2.121202 1.797051 17 S 5.808456 4.592429 3.601573 2.818000 3.601936 18 O 5.423027 4.610397 4.283398 3.949053 4.284484 19 O 7.060466 5.584472 4.029764 2.900263 4.030866 16 17 18 19 16 H 0.000000 17 S 2.818031 0.000000 18 O 3.949387 1.403672 0.000000 19 O 2.900741 1.406169 2.648442 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6993181 0.6389935 0.6250271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5875920029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000313 0.000000 -0.000496 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) = -0.965881224016E-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=6.29D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.91D-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 0.000482310 -0.000006009 -0.000698890 2 6 0.000482503 0.000006791 -0.000699078 3 6 0.000224905 -0.000008901 -0.000249458 4 6 -0.000140854 0.000011695 0.000339603 5 6 -0.000141006 -0.000011905 0.000339638 6 6 0.000224593 0.000009205 -0.000249333 7 6 0.000701097 0.000054185 -0.001113047 8 6 0.000701585 -0.000052996 -0.001113673 9 1 0.000022986 -0.000001268 -0.000030650 10 1 -0.000040034 -0.000002390 0.000062355 11 1 -0.000040054 0.000002346 0.000062358 12 1 0.000022945 0.000001299 -0.000030636 13 1 0.000061991 0.000007049 -0.000114688 14 1 0.000063076 0.000014128 -0.000094573 15 1 0.000062048 -0.000006934 -0.000114761 16 1 0.000063121 -0.000014022 -0.000094651 17 16 -0.001121521 0.000003152 0.001984565 18 8 -0.001335819 -0.000003173 0.001250645 19 8 -0.000293872 -0.000002253 0.000564274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001984565 RMS 0.000503174 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 = 0.003516338 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 5.62044 # 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 0.754975 -0.743775 -0.768607 2 6 0 0.755269 0.744672 -0.767922 3 6 0 1.879108 1.416324 -0.093035 4 6 0 2.885961 0.728495 0.478758 5 6 0 2.885641 -0.729586 0.478142 6 6 0 1.878500 -1.416490 -0.094253 7 6 0 -0.216274 -1.473371 -1.345084 8 6 0 -0.215744 1.475179 -1.343643 9 1 0 1.859349 2.506461 -0.087579 10 1 0 3.722743 1.228316 0.965163 11 1 0 3.722193 -1.230185 0.964143 12 1 0 1.858260 -2.506623 -0.089715 13 1 0 -0.229091 -2.554201 -1.332920 14 1 0 -1.045047 -1.057240 -1.901619 15 1 0 -0.228136 2.556002 -1.330483 16 1 0 -1.044738 1.059879 -1.900466 17 16 0 -1.941612 0.000063 0.576061 18 8 0 -1.483082 -0.001354 1.902765 19 8 0 -3.136814 -0.000010 -0.164697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488448 0.000000 3 C 2.527073 1.472957 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468668 2.874822 2.438090 1.458081 0.000000 6 C 1.472958 2.527074 2.832815 2.438090 1.346777 7 C 1.344605 2.489323 3.782670 4.218824 3.674132 8 C 2.489321 1.344604 2.440469 3.674133 4.218825 9 H 3.499639 2.187637 1.090329 2.129749 3.441702 10 H 3.962669 3.470360 2.134038 1.089319 2.184333 11 H 3.470360 3.962670 3.393907 2.184333 1.089319 12 H 2.187639 3.499639 3.923004 3.441702 2.129750 13 H 2.136465 3.488661 4.663356 4.874610 4.038654 14 H 2.149897 2.788063 4.235585 4.930301 4.606618 15 H 3.488659 2.136463 2.696409 4.038655 4.874610 16 H 2.788054 2.149892 3.455826 4.606616 4.930299 17 S 3.103708 3.103852 4.129332 4.883189 4.883067 18 O 3.563189 3.563613 4.159008 4.652850 4.652485 19 O 4.007982 4.008334 5.212544 6.100702 6.100450 6 7 8 9 10 6 C 0.000000 7 C 2.440469 0.000000 8 C 3.782669 2.948550 0.000000 9 H 3.923003 4.661393 2.635764 0.000000 10 H 3.393906 5.305866 4.572003 2.492821 0.000000 11 H 2.134038 4.572001 5.305867 4.305674 2.458502 12 H 1.090330 2.635764 4.661392 5.013084 4.305675 13 H 2.696409 1.080975 4.029417 5.614513 5.933433 14 H 3.455829 1.081555 2.722541 4.942289 6.014485 15 H 4.663354 4.029416 1.080974 2.429992 4.758381 16 H 4.235579 2.722528 1.081553 3.716568 5.564987 17 S 4.129067 2.972977 2.973189 4.601060 5.809038 18 O 4.158235 3.784198 3.784899 4.628439 5.430635 19 O 5.211981 3.477594 3.478325 5.590169 7.059666 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 4.758379 2.429992 0.000000 14 H 5.564987 3.716571 1.797246 0.000000 15 H 5.933433 5.614510 5.110204 3.748207 0.000000 16 H 6.014484 4.942282 3.748195 2.117120 1.797248 17 S 5.808856 4.600625 3.619558 2.839121 3.619908 18 O 5.430094 4.627193 4.308036 3.972418 4.309159 19 O 7.059291 5.589230 4.042708 2.917211 4.043842 16 17 18 19 16 H 0.000000 17 S 2.839151 0.000000 18 O 3.972773 1.403708 0.000000 19 O 2.917711 1.406140 2.647495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6878593 0.6359878 0.6237749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2804586800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000314 0.000000 -0.000491 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) = -0.988464135509E-02 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000450863 -0.000005410 -0.000650452 2 6 0.000451069 0.000006173 -0.000650663 3 6 0.000211918 -0.000010076 -0.000235362 4 6 -0.000132998 0.000011663 0.000306492 5 6 -0.000133142 -0.000011849 0.000306516 6 6 0.000211613 0.000010373 -0.000235246 7 6 0.000649049 0.000044534 -0.001017644 8 6 0.000649619 -0.000043411 -0.001018367 9 1 0.000021798 -0.000001410 -0.000028886 10 1 -0.000037947 -0.000002352 0.000056501 11 1 -0.000037970 0.000002310 0.000056509 12 1 0.000021752 0.000001440 -0.000028869 13 1 0.000057017 0.000005703 -0.000102851 14 1 0.000059168 0.000011481 -0.000088659 15 1 0.000057086 -0.000005600 -0.000102935 16 1 0.000059229 -0.000011376 -0.000088752 17 16 -0.001024465 0.000003314 0.001840850 18 8 -0.001273376 -0.000003207 0.001168109 19 8 -0.000260282 -0.000002299 0.000513712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001840850 RMS 0.000466714 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 = 0.003769847 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 5.86485 # 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 0.760396 -0.743776 -0.776520 2 6 0 0.760692 0.744683 -0.775838 3 6 0 1.881529 1.416365 -0.095979 4 6 0 2.884521 0.728509 0.482510 5 6 0 2.884199 -0.729603 0.481895 6 6 0 1.880916 -1.416528 -0.097195 7 6 0 -0.208436 -1.472899 -1.357436 8 6 0 -0.207898 1.474722 -1.356005 9 1 0 1.862406 2.506512 -0.091799 10 1 0 3.718412 1.228293 0.973885 11 1 0 3.717859 -1.230169 0.972865 12 1 0 1.861310 -2.506670 -0.093933 13 1 0 -0.220937 -2.553684 -1.347554 14 1 0 -1.036593 -1.055418 -1.913820 15 1 0 -0.219971 2.555500 -1.345131 16 1 0 -1.036275 1.058072 -1.912682 17 16 0 -1.946267 0.000079 0.584386 18 8 0 -1.494758 -0.001385 1.913547 19 8 0 -3.139134 -0.000031 -0.160103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488460 0.000000 3 C 2.527110 1.472970 0.000000 4 C 2.874837 2.468673 1.346769 0.000000 5 C 2.468673 2.874838 2.438127 1.458112 0.000000 6 C 1.472970 2.527111 2.832893 2.438127 1.346769 7 C 1.344514 2.489003 3.782469 4.218765 3.674237 8 C 2.489002 1.344514 2.440651 3.674238 4.218766 9 H 3.499663 2.187630 1.090323 2.129752 3.441747 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962681 3.393918 2.184336 1.089315 12 H 2.187631 3.499664 3.923088 3.441748 2.129753 13 H 2.136553 3.488507 4.663485 4.875017 4.039310 14 H 2.149359 2.786683 4.234347 4.929496 4.606324 15 H 3.488505 2.136552 2.697093 4.039311 4.875017 16 H 2.786673 2.149353 3.455773 4.606321 4.929493 17 S 3.119521 3.119659 4.137727 4.886461 4.886343 18 O 3.587941 3.588379 4.177023 4.664621 4.664246 19 O 4.017394 4.017757 5.217024 6.101486 6.101227 6 7 8 9 10 6 C 0.000000 7 C 2.440651 0.000000 8 C 3.782469 2.947621 0.000000 9 H 3.923087 4.661109 2.636089 0.000000 10 H 3.393918 5.305811 4.572201 2.492847 0.000000 11 H 2.134038 4.572200 5.305812 4.305694 2.458462 12 H 1.090323 2.636090 4.661108 5.013182 4.305695 13 H 2.697093 1.080902 4.028436 5.614519 5.933877 14 H 3.455776 1.081526 2.720203 4.940780 6.013672 15 H 4.663483 4.028435 1.080901 2.430953 4.759219 16 H 4.234341 2.720190 1.081524 3.716981 5.564916 17 S 4.137470 2.993392 2.993597 4.609276 5.809373 18 O 4.176229 3.810422 3.811151 4.645590 5.438034 19 O 5.216447 3.491696 3.492452 5.594893 7.058374 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 4.759218 2.430953 0.000000 14 H 5.564917 3.716983 1.797429 0.000000 15 H 5.933877 5.614516 5.109185 3.745533 0.000000 16 H 6.013670 4.940772 3.745521 2.113491 1.797432 17 S 5.809195 4.608856 3.637425 2.860527 3.637763 18 O 5.437478 4.644310 4.332624 3.996203 4.333789 19 O 7.057988 5.593930 4.055497 2.934287 4.056667 16 17 18 19 16 H 0.000000 17 S 2.860557 0.000000 18 O 3.996584 1.403756 0.000000 19 O 2.934813 1.406127 2.646507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6765302 0.6329888 0.6225014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9741023153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.100941842132E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421059 -0.000005039 -0.000604164 2 6 0.000421285 0.000005779 -0.000604403 3 6 0.000198684 -0.000010814 -0.000220117 4 6 -0.000123494 0.000011405 0.000274457 5 6 -0.000123633 -0.000011571 0.000274478 6 6 0.000198383 0.000011099 -0.000219996 7 6 0.000603752 0.000036742 -0.000934642 8 6 0.000604414 -0.000035678 -0.000935465 9 1 0.000020435 -0.000001486 -0.000026815 10 1 -0.000035609 -0.000002287 0.000050893 11 1 -0.000035627 0.000002248 0.000050891 12 1 0.000020387 0.000001514 -0.000026800 13 1 0.000052788 0.000004641 -0.000092898 14 1 0.000055802 0.000009335 -0.000083393 15 1 0.000052876 -0.000004544 -0.000093001 16 1 0.000055863 -0.000009233 -0.000083484 17 16 -0.000947362 0.000003481 0.001718243 18 8 -0.001211554 -0.000003243 0.001092416 19 8 -0.000228449 -0.000002351 0.000463798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718243 RMS 0.000434384 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 = 0.003991594 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 6.10926 # 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 0.765834 -0.743776 -0.784418 2 6 0 0.766134 0.744692 -0.783739 3 6 0 1.883956 1.416399 -0.098935 4 6 0 2.883106 0.728522 0.486122 5 6 0 2.882783 -0.729617 0.485507 6 6 0 1.883340 -1.416558 -0.100150 7 6 0 -0.200584 -1.472489 -1.369663 8 6 0 -0.200037 1.474326 -1.368244 9 1 0 1.865467 2.506555 -0.095990 10 1 0 3.714117 1.228271 0.982377 11 1 0 3.713561 -1.230155 0.981357 12 1 0 1.864364 -2.506708 -0.098122 13 1 0 -0.212798 -2.553226 -1.361812 14 1 0 -1.028013 -1.053796 -1.926167 15 1 0 -0.211818 2.555059 -1.359405 16 1 0 -1.027685 1.056465 -1.925045 17 16 0 -1.950921 0.000097 0.592753 18 8 0 -1.506686 -0.001418 1.924420 19 8 0 -3.141321 -0.000056 -0.155665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488468 0.000000 3 C 2.527141 1.472982 0.000000 4 C 2.874852 2.468680 1.346762 0.000000 5 C 2.468680 2.874853 2.438158 1.458139 0.000000 6 C 1.472983 2.527142 2.832958 2.438158 1.346762 7 C 1.344432 2.488723 3.782292 4.218711 3.674324 8 C 2.488721 1.344432 2.440805 3.674325 4.218712 9 H 3.499683 2.187623 1.090317 2.129753 3.441785 10 H 3.962690 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962691 3.393926 2.184337 1.089311 12 H 2.187625 3.499684 3.923157 3.441785 2.129754 13 H 2.136636 3.488372 4.663600 4.875382 4.039896 14 H 2.148858 2.785437 4.233227 4.928757 4.606038 15 H 3.488370 2.136635 2.697703 4.039896 4.875382 16 H 2.785427 2.148852 3.455703 4.606035 4.928753 17 S 3.135395 3.135529 4.146159 4.889764 4.889650 18 O 3.612927 3.613380 4.195310 4.676728 4.676342 19 O 4.026699 4.027075 5.221396 6.102167 6.101900 6 7 8 9 10 6 C 0.000000 7 C 2.440805 0.000000 8 C 3.782291 2.946816 0.000000 9 H 3.923156 4.660859 2.636367 0.000000 10 H 3.393926 5.305759 4.572370 2.492869 0.000000 11 H 2.134038 4.572368 5.305760 4.305709 2.458426 12 H 1.090317 2.636368 4.660858 5.013264 4.305710 13 H 2.697703 1.080834 4.027577 5.614524 5.934274 14 H 3.455707 1.081499 2.718129 4.939421 6.012924 15 H 4.663598 4.027577 1.080833 2.431806 4.759966 16 H 4.233219 2.718116 1.081498 3.717329 5.564828 17 S 4.145911 3.013846 3.014044 4.617523 5.809723 18 O 4.194493 3.836787 3.837550 4.662982 5.445766 19 O 5.220802 3.505680 3.506466 5.599517 7.056980 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 4.759964 2.431806 0.000000 14 H 5.564830 3.717331 1.797599 0.000000 15 H 5.934274 5.614521 5.108285 3.743157 0.000000 16 H 6.012921 4.939413 3.743146 2.110261 1.797601 17 S 5.809552 4.617118 3.655250 2.882257 3.655576 18 O 5.445194 4.661666 4.357199 4.020403 4.358413 19 O 7.056584 5.598527 4.068134 2.951460 4.069348 16 17 18 19 16 H 0.000000 17 S 2.882289 0.000000 18 O 4.020813 1.403810 0.000000 19 O 2.952017 1.406123 2.645522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6653358 0.6299936 0.6212038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6685571889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000319 0.000000 -0.000488 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) = -0.102891414507E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393257 -0.000004835 -0.000560766 2 6 0.000393501 0.000005549 -0.000561038 3 6 0.000185712 -0.000011184 -0.000204812 4 6 -0.000113068 0.000010965 0.000244304 5 6 -0.000113202 -0.000011107 0.000244318 6 6 0.000185395 0.000011459 -0.000204681 7 6 0.000564189 0.000030529 -0.000862186 8 6 0.000564925 -0.000029519 -0.000863085 9 1 0.000019003 -0.000001501 -0.000024635 10 1 -0.000033141 -0.000002202 0.000045644 11 1 -0.000033157 0.000002167 0.000045643 12 1 0.000018957 0.000001527 -0.000024620 13 1 0.000049165 0.000003801 -0.000084470 14 1 0.000052880 0.000007597 -0.000078659 15 1 0.000049257 -0.000003713 -0.000084579 16 1 0.000052950 -0.000007499 -0.000078759 17 16 -0.000885434 0.000003668 0.001612495 18 8 -0.001152291 -0.000003294 0.001023585 19 8 -0.000198899 -0.000002407 0.000416300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612495 RMS 0.000405718 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 = 0.004164895 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 6.35367 # 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 0.771278 -0.743773 -0.792275 2 6 0 0.771582 0.744700 -0.791601 3 6 0 1.886382 1.416427 -0.101881 4 6 0 2.881738 0.728533 0.489570 5 6 0 2.881413 -0.729631 0.488956 6 6 0 1.885761 -1.416582 -0.103094 7 6 0 -0.192709 -1.472133 -1.381781 8 6 0 -0.192151 1.473985 -1.380376 9 1 0 1.868508 2.506591 -0.100105 10 1 0 3.709897 1.228251 0.990593 11 1 0 3.709338 -1.230142 0.989573 12 1 0 1.867397 -2.506739 -0.102234 13 1 0 -0.204656 -2.552822 -1.375750 14 1 0 -1.019296 -1.052350 -1.938665 15 1 0 -0.203659 2.554671 -1.373363 16 1 0 -1.018956 1.055035 -1.937562 17 16 0 -1.955603 0.000117 0.601180 18 8 0 -1.518839 -0.001454 1.935372 19 8 0 -3.143367 -0.000082 -0.151413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488473 0.000000 3 C 2.527166 1.472994 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468688 2.874867 2.438183 1.458163 0.000000 6 C 1.472995 2.527167 2.833009 2.438183 1.346754 7 C 1.344357 2.488477 3.782135 4.218662 3.674396 8 C 2.488476 1.344357 2.440935 3.674397 4.218663 9 H 3.499697 2.187618 1.090311 2.129752 3.441816 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962700 3.393931 2.184337 1.089307 12 H 2.187619 3.499698 3.923212 3.441816 2.129753 13 H 2.136714 3.488254 4.663702 4.875708 4.040417 14 H 2.148392 2.784312 4.232211 4.928077 4.605760 15 H 3.488252 2.136712 2.698247 4.040418 4.875708 16 H 2.784301 2.148386 3.455621 4.605756 4.928072 17 S 3.151345 3.151473 4.154646 4.893150 4.893041 18 O 3.638095 3.638566 4.213825 4.689169 4.688772 19 O 4.035868 4.036256 5.225641 6.102756 6.102481 6 7 8 9 10 6 C 0.000000 7 C 2.440935 0.000000 8 C 3.782134 2.946119 0.000000 9 H 3.923211 4.660638 2.636604 0.000000 10 H 3.393930 5.305710 4.572511 2.492888 0.000000 11 H 2.134037 4.572510 5.305711 4.305720 2.458394 12 H 1.090312 2.636604 4.660637 5.013330 4.305720 13 H 2.698247 1.080771 4.026829 5.614528 5.934628 14 H 3.455625 1.081474 2.716289 4.938196 6.012235 15 H 4.663701 4.026828 1.080770 2.432565 4.760630 16 H 4.232203 2.716276 1.081472 3.717621 5.564723 17 S 4.154409 3.034378 3.034569 4.625801 5.810150 18 O 4.212984 3.863292 3.864092 4.680553 5.453849 19 O 5.225029 3.519535 3.520355 5.604010 7.055509 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 4.760628 2.432564 0.000000 14 H 5.564726 3.717623 1.797756 0.000000 15 H 5.934629 5.614526 5.107493 3.741047 0.000000 16 H 6.012231 4.938187 3.741035 2.107386 1.797759 17 S 5.809987 4.625413 3.673086 2.904337 3.673400 18 O 5.453260 4.679197 4.381790 4.045008 4.383058 19 O 7.055102 5.602990 4.080625 2.968706 4.081887 16 17 18 19 16 H 0.000000 17 S 2.904371 0.000000 18 O 4.045451 1.403865 0.000000 19 O 2.969297 1.406121 2.644573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6542820 0.6270001 0.6198798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3638641314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000324 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) = -0.104710785029E-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=6.27D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367709 -0.000004742 -0.000520815 2 6 0.000367965 0.000005431 -0.000521111 3 6 0.000173359 -0.000011273 -0.000190121 4 6 -0.000102318 0.000010395 0.000216510 5 6 -0.000102449 -0.000010516 0.000216524 6 6 0.000173038 0.000011536 -0.000189982 7 6 0.000529480 0.000025603 -0.000798675 8 6 0.000530281 -0.000024645 -0.000799642 9 1 0.000017586 -0.000001473 -0.000022494 10 1 -0.000030659 -0.000002102 0.000040844 11 1 -0.000030673 0.000002070 0.000040842 12 1 0.000017540 0.000001498 -0.000022478 13 1 0.000046027 0.000003136 -0.000077272 14 1 0.000050343 0.000006188 -0.000074389 15 1 0.000046128 -0.000003054 -0.000077390 16 1 0.000050419 -0.000006094 -0.000074492 17 16 -0.000834890 0.000003870 0.001520306 18 8 -0.001096966 -0.000003359 0.000961349 19 8 -0.000171920 -0.000002470 0.000372485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520306 RMS 0.000380318 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 = 0.004293270 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 6.59808 # 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 0.776722 -0.743770 -0.800074 2 6 0 0.777031 0.744706 -0.799405 3 6 0 1.888802 1.416450 -0.104803 4 6 0 2.880434 0.728542 0.492840 5 6 0 2.880106 -0.729642 0.492225 6 6 0 1.888176 -1.416600 -0.106014 7 6 0 -0.184805 -1.471825 -1.393801 8 6 0 -0.184235 1.473692 -1.392411 9 1 0 1.871510 2.506619 -0.104112 10 1 0 3.705780 1.228233 0.998501 11 1 0 3.705218 -1.230131 0.997479 12 1 0 1.870391 -2.506762 -0.106238 13 1 0 -0.196499 -2.552465 -1.389408 14 1 0 -1.010439 -1.051062 -1.951314 15 1 0 -0.195484 2.554330 -1.387044 16 1 0 -1.010084 1.053762 -1.950232 17 16 0 -1.960333 0.000141 0.609676 18 8 0 -1.531199 -0.001494 1.946396 19 8 0 -3.145265 -0.000111 -0.147364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488475 0.000000 3 C 2.527186 1.473006 0.000000 4 C 2.874879 2.468696 1.346747 0.000000 5 C 2.468696 2.874880 2.438204 1.458185 0.000000 6 C 1.473006 2.527187 2.833050 2.438203 1.346747 7 C 1.344288 2.488261 3.781996 4.218616 3.674454 8 C 2.488260 1.344288 2.441044 3.674455 4.218617 9 H 3.499707 2.187614 1.090306 2.129750 3.441841 10 H 3.962706 3.470422 2.134037 1.089302 2.184336 11 H 3.470423 3.962707 3.393933 2.184337 1.089302 12 H 2.187615 3.499708 3.923255 3.441841 2.129751 13 H 2.136786 3.488151 4.663794 4.876000 4.040882 14 H 2.147959 2.783294 4.231290 4.927451 4.605490 15 H 3.488149 2.136784 2.698733 4.040883 4.876001 16 H 2.783283 2.147953 3.455530 4.605486 4.927445 17 S 3.167376 3.167499 4.163202 4.896656 4.896553 18 O 3.663410 3.663900 4.232539 4.701945 4.701534 19 O 4.044879 4.045283 5.229750 6.103265 6.102982 6 7 8 9 10 6 C 0.000000 7 C 2.441044 0.000000 8 C 3.781995 2.945517 0.000000 9 H 3.923254 4.660445 2.636805 0.000000 10 H 3.393932 5.305664 4.572628 2.492904 0.000000 11 H 2.134037 4.572627 5.305665 4.305727 2.458364 12 H 1.090307 2.636805 4.660444 5.013381 4.305727 13 H 2.698733 1.080712 4.026176 5.614532 5.934944 14 H 3.455534 1.081450 2.714657 4.937092 6.011598 15 H 4.663792 4.026175 1.080710 2.433239 4.761220 16 H 4.231281 2.714644 1.081449 3.717867 5.564606 17 S 4.162978 3.055013 3.055197 4.634107 5.810699 18 O 4.231670 3.889931 3.890774 4.698260 5.462296 19 O 5.229118 3.533252 3.534110 5.608351 7.053981 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 4.761218 2.433238 0.000000 14 H 5.564609 3.717869 1.797901 0.000000 15 H 5.934945 5.614530 5.106796 3.739171 0.000000 16 H 6.011592 4.937082 3.739160 2.104824 1.797904 17 S 5.810544 4.633739 3.690968 2.926772 3.691269 18 O 5.461689 4.696859 4.406412 4.070004 4.407743 19 O 7.053561 5.607298 4.092970 2.986003 4.094287 16 17 18 19 16 H 0.000000 17 S 2.926810 0.000000 18 O 4.070483 1.403916 0.000000 19 O 2.986633 1.406120 2.643680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6433760 0.6240066 0.6185272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0600804697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000328 0.000000 -0.000490 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) = -0.106414334887E-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=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344518 -0.000004721 -0.000484548 2 6 0.000344785 0.000005385 -0.000484868 3 6 0.000161923 -0.000011158 -0.000176546 4 6 -0.000091734 0.000009744 0.000191372 5 6 -0.000091862 -0.000009847 0.000191388 6 6 0.000161595 0.000011411 -0.000176395 7 6 0.000498919 0.000021705 -0.000742820 8 6 0.000499781 -0.000020795 -0.000743849 9 1 0.000016238 -0.000001417 -0.000020482 10 1 -0.000028256 -0.000001996 0.000036532 11 1 -0.000028268 0.000001967 0.000036530 12 1 0.000016191 0.000001441 -0.000020465 13 1 0.000043288 0.000002609 -0.000071085 14 1 0.000048121 0.000005047 -0.000070502 15 1 0.000043396 -0.000002532 -0.000071211 16 1 0.000048203 -0.000004956 -0.000070611 17 16 -0.000792792 0.000004098 0.001439097 18 8 -0.001046378 -0.000003440 0.000905351 19 8 -0.000147667 -0.000002545 0.000333111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439097 RMS 0.000357831 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 = 0.004379828 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 6.84249 # 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 0.782161 -0.743764 -0.807804 2 6 0 0.782475 0.744710 -0.807139 3 6 0 1.891212 1.416467 -0.107693 4 6 0 2.879204 0.728551 0.495923 5 6 0 2.878875 -0.729653 0.495308 6 6 0 1.890581 -1.416613 -0.108902 7 6 0 -0.176872 -1.471559 -1.405728 8 6 0 -0.176288 1.473441 -1.404356 9 1 0 1.874465 2.506640 -0.107995 10 1 0 3.701785 1.228216 1.006084 11 1 0 3.701220 -1.230120 1.005063 12 1 0 1.873336 -2.506778 -0.110118 13 1 0 -0.188322 -2.552150 -1.402817 14 1 0 -1.001442 -1.049912 -1.964105 15 1 0 -0.187285 2.554032 -1.400478 16 1 0 -1.001072 1.052630 -1.963045 17 16 0 -1.965122 0.000167 0.618246 18 8 0 -1.543754 -0.001537 1.957483 19 8 0 -3.147016 -0.000143 -0.143522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488475 0.000000 3 C 2.527202 1.473018 0.000000 4 C 2.874892 2.468705 1.346740 0.000000 5 C 2.468706 2.874893 2.438220 1.458203 0.000000 6 C 1.473018 2.527203 2.833080 2.438220 1.346740 7 C 1.344226 2.488072 3.781873 4.218573 3.674500 8 C 2.488071 1.344225 2.441135 3.674501 4.218574 9 H 3.499712 2.187610 1.090301 2.129747 3.441860 10 H 3.962713 3.470436 2.134037 1.089297 2.184335 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187612 3.499713 3.923287 3.441861 2.129747 13 H 2.136852 3.488061 4.663875 4.876262 4.041296 14 H 2.147556 2.782373 4.230454 4.926873 4.605229 15 H 3.488059 2.136851 2.699167 4.041297 4.876262 16 H 2.782361 2.147550 3.455433 4.605224 4.926867 17 S 3.183491 3.183607 4.171835 4.900307 4.900210 18 O 3.688847 3.689358 4.251433 4.715056 4.714632 19 O 4.053724 4.054145 5.233719 6.103705 6.103413 6 7 8 9 10 6 C 0.000000 7 C 2.441135 0.000000 8 C 3.781872 2.945000 0.000000 9 H 3.923286 4.660274 2.636975 0.000000 10 H 3.393932 5.305620 4.572725 2.492918 0.000000 11 H 2.134036 4.572724 5.305620 4.305730 2.458336 12 H 1.090302 2.636975 4.660274 5.013418 4.305730 13 H 2.699166 1.080656 4.025609 5.614536 5.935226 14 H 3.455437 1.081428 2.713209 4.936096 6.011009 15 H 4.663874 4.025608 1.080655 2.433839 4.761744 16 H 4.230444 2.713196 1.081426 3.718073 5.564478 17 S 4.171625 3.075758 3.075936 4.642441 5.811399 18 O 4.250534 3.916697 3.917587 4.716076 5.471118 19 O 5.233065 3.546827 3.547729 5.612530 7.052413 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 4.761742 2.433837 0.000000 14 H 5.564482 3.718074 1.798035 0.000000 15 H 5.935226 5.614534 5.106183 3.737505 0.000000 16 H 6.011003 4.936085 3.737493 2.102542 1.798038 17 S 5.811254 4.642095 3.708913 2.949556 3.709202 18 O 5.470491 4.714627 4.431076 4.095368 4.432476 19 O 7.051980 5.611441 4.105172 3.003336 4.106550 16 17 18 19 16 H 0.000000 17 S 2.949599 0.000000 18 O 4.095890 1.403962 0.000000 19 O 3.004010 1.406116 2.642853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6326257 0.6210123 0.6171446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7572832585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.108015175510E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323671 -0.000004743 -0.000451982 2 6 0.000323950 0.000005385 -0.000452332 3 6 0.000151589 -0.000010903 -0.000164346 4 6 -0.000081693 0.000009083 0.000168995 5 6 -0.000081819 -0.000009169 0.000169016 6 6 0.000151250 0.000011147 -0.000164185 7 6 0.000471915 0.000018636 -0.000693588 8 6 0.000472828 -0.000017771 -0.000694670 9 1 0.000015001 -0.000001344 -0.000018665 10 1 -0.000025987 -0.000001888 0.000032708 11 1 -0.000025998 0.000001862 0.000032705 12 1 0.000014953 0.000001367 -0.000018645 13 1 0.000040879 0.000002184 -0.000065719 14 1 0.000046167 0.000004116 -0.000066938 15 1 0.000040991 -0.000002114 -0.000065851 16 1 0.000046255 -0.000004030 -0.000067052 17 16 -0.000756945 0.000004352 0.001366996 18 8 -0.001000853 -0.000003535 0.000855069 19 8 -0.000126153 -0.000002635 0.000298483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366996 RMS 0.000337935 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 = 0.004436023 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 7.08690 # 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 0.787592 -0.743758 -0.815457 2 6 0 0.787911 0.744714 -0.814798 3 6 0 1.893614 1.416480 -0.110548 4 6 0 2.878057 0.728558 0.498818 5 6 0 2.877725 -0.729662 0.498204 6 6 0 1.892976 -1.416621 -0.111754 7 6 0 -0.168909 -1.471328 -1.417565 8 6 0 -0.168310 1.473226 -1.416213 9 1 0 1.877368 2.506655 -0.111751 10 1 0 3.697924 1.228199 1.013342 11 1 0 3.697356 -1.230111 1.012319 12 1 0 1.876230 -2.506788 -0.113870 13 1 0 -0.180125 -2.551873 -1.415994 14 1 0 -0.992310 -1.048886 -1.977023 15 1 0 -0.179064 2.553772 -1.413684 16 1 0 -0.991922 1.051621 -1.975988 17 16 0 -1.969976 0.000197 0.626886 18 8 0 -1.556498 -0.001585 1.968623 19 8 0 -3.148623 -0.000178 -0.139883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527213 1.473029 0.000000 4 C 2.874904 2.468715 1.346734 0.000000 5 C 2.468716 2.874905 2.438233 1.458220 0.000000 6 C 1.473030 2.527214 2.833102 2.438232 1.346734 7 C 1.344168 2.487906 3.781763 4.218533 3.674536 8 C 2.487905 1.344168 2.441211 3.674537 4.218534 9 H 3.499714 2.187608 1.090297 2.129742 3.441875 10 H 3.962720 3.470450 2.134037 1.089292 2.184334 11 H 3.470451 3.962721 3.393930 2.184334 1.089292 12 H 2.187609 3.499715 3.923309 3.441876 2.129743 13 H 2.136915 3.487982 4.663948 4.876495 4.041665 14 H 2.147183 2.781539 4.229695 4.926342 4.604979 15 H 3.487979 2.136913 2.699554 4.041665 4.876496 16 H 2.781526 2.147176 3.455331 4.604973 4.926334 17 S 3.199688 3.199797 4.180550 4.904114 4.904025 18 O 3.714388 3.714923 4.270496 4.728501 4.728061 19 O 4.062401 4.062841 5.237551 6.104087 6.103784 6 7 8 9 10 6 C 0.000000 7 C 2.441210 0.000000 8 C 3.781763 2.944554 0.000000 9 H 3.923308 4.660124 2.637119 0.000000 10 H 3.393929 5.305578 4.572804 2.492931 0.000000 11 H 2.134036 4.572803 5.305578 4.305730 2.458310 12 H 1.090298 2.637118 4.660123 5.013444 4.305730 13 H 2.699553 1.080604 4.025116 5.614538 5.935476 14 H 3.455335 1.081407 2.711925 4.935197 6.010466 15 H 4.663947 4.025115 1.080603 2.434371 4.762209 16 H 4.229685 2.711911 1.081405 3.718244 5.564345 17 S 4.180355 3.096612 3.096784 4.650804 5.812265 18 O 4.269564 3.943579 3.944521 4.733990 5.480318 19 O 5.236872 3.560260 3.561209 5.616547 7.050819 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 4.762207 2.434369 0.000000 14 H 5.564349 3.718244 1.798157 0.000000 15 H 5.935477 5.614537 5.105646 3.736023 0.000000 16 H 6.010458 4.935186 3.736011 2.100508 1.798161 17 S 5.812131 4.650483 3.726928 2.972667 3.727202 18 O 5.479669 4.732488 4.455784 4.121077 4.457261 19 O 7.050371 5.615418 4.117231 3.020688 4.118678 16 17 18 19 16 H 0.000000 17 S 2.972716 0.000000 18 O 4.121644 1.404004 0.000000 19 O 3.021411 1.406110 2.642095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6220387 0.6180170 0.6157306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4555640680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000339 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) = -0.109525130374E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-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= 33 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305121 -0.000004788 -0.000423018 2 6 0.000305408 0.000005414 -0.000423384 3 6 0.000142362 -0.000010575 -0.000153566 4 6 -0.000072401 0.000008418 0.000149293 5 6 -0.000072525 -0.000008489 0.000149320 6 6 0.000142025 0.000010809 -0.000153390 7 6 0.000447950 0.000016212 -0.000650060 8 6 0.000448918 -0.000015394 -0.000651198 9 1 0.000013895 -0.000001267 -0.000017064 10 1 -0.000023900 -0.000001780 0.000029356 11 1 -0.000023911 0.000001756 0.000029354 12 1 0.000013848 0.000001286 -0.000017046 13 1 0.000038745 0.000001843 -0.000061050 14 1 0.000044437 0.000003362 -0.000063661 15 1 0.000038865 -0.000001778 -0.000061190 16 1 0.000044530 -0.000003276 -0.000063777 17 16 -0.000725827 0.000004642 0.001302590 18 8 -0.000960291 -0.000003654 0.000809957 19 8 -0.000107248 -0.000002741 0.000268531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302590 RMS 0.000320329 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 = 0.004475042 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 7.33131 # 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 0.793015 -0.743749 -0.823032 2 6 0 0.793340 0.744716 -0.822379 3 6 0 1.896009 1.416490 -0.113370 4 6 0 2.876995 0.728564 0.501529 5 6 0 2.876660 -0.729670 0.500916 6 6 0 1.895365 -1.416626 -0.114572 7 6 0 -0.160920 -1.471129 -1.429310 8 6 0 -0.160303 1.473042 -1.427980 9 1 0 1.880221 2.506666 -0.115382 10 1 0 3.694201 1.228184 1.020279 11 1 0 3.693630 -1.230102 1.019255 12 1 0 1.879073 -2.506794 -0.117497 13 1 0 -0.171909 -2.551629 -1.428954 14 1 0 -0.983054 -1.047970 -1.990051 15 1 0 -0.170822 2.553544 -1.426676 16 1 0 -0.982646 1.050722 -1.989044 17 16 0 -1.974895 0.000230 0.635592 18 8 0 -1.569426 -0.001637 1.979810 19 8 0 -3.150093 -0.000217 -0.136437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527221 1.473041 0.000000 4 C 2.874916 2.468726 1.346728 0.000000 5 C 2.468727 2.874917 2.438242 1.458234 0.000000 6 C 1.473042 2.527222 2.833116 2.438242 1.346728 7 C 1.344116 2.487760 3.781666 4.218497 3.674565 8 C 2.487759 1.344115 2.441273 3.674565 4.218498 9 H 3.499712 2.187606 1.090292 2.129737 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184331 11 H 3.470464 3.962727 3.393925 2.184332 1.089287 12 H 2.187607 3.499713 3.923322 3.441887 2.129738 13 H 2.136972 3.487912 4.664012 4.876705 4.041993 14 H 2.146836 2.780784 4.229006 4.925852 4.604739 15 H 3.487910 2.136970 2.699899 4.041994 4.876705 16 H 2.780771 2.146829 3.455226 4.604733 4.925844 17 S 3.215962 3.216064 4.189347 4.908083 4.908001 18 O 3.740024 3.740585 4.289723 4.742275 4.741819 19 O 4.070916 4.071377 5.241253 6.104417 6.104103 6 7 8 9 10 6 C 0.000000 7 C 2.441273 0.000000 8 C 3.781665 2.944172 0.000000 9 H 3.923321 4.659991 2.637239 0.000000 10 H 3.393924 5.305538 4.572868 2.492942 0.000000 11 H 2.134036 4.572867 5.305539 4.305727 2.458287 12 H 1.090293 2.637238 4.659991 5.013460 4.305727 13 H 2.699898 1.080556 4.024688 5.614540 5.935700 14 H 3.455231 1.081387 2.710784 4.934386 6.009965 15 H 4.664011 4.024686 1.080554 2.434845 4.762622 16 H 4.228995 2.710770 1.081386 3.718385 5.564208 17 S 4.189169 3.117567 3.117732 4.659196 5.813304 18 O 4.288754 3.970566 3.971566 4.751998 5.489893 19 O 5.240547 3.573550 3.574552 5.620406 7.049207 11 12 13 14 15 11 H 0.000000 12 H 2.492943 0.000000 13 H 4.762620 2.434842 0.000000 14 H 5.564212 3.718386 1.798270 0.000000 15 H 5.935701 5.614538 5.105174 3.734704 0.000000 16 H 6.009956 4.934374 3.734693 2.098693 1.798274 17 S 5.813182 4.658903 3.745009 2.996077 3.745269 18 O 5.489221 4.750437 4.480534 4.147101 4.482096 19 O 7.048743 5.619234 4.129151 3.038048 4.130674 16 17 18 19 16 H 0.000000 17 S 2.996132 0.000000 18 O 4.147719 1.404040 0.000000 19 O 3.038825 1.406101 2.641403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6116221 0.6150214 0.6142842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1550253555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000344 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) = -0.110954718818E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-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= 31 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288678 -0.000004832 -0.000397374 2 6 0.000288967 0.000005440 -0.000397754 3 6 0.000134276 -0.000010202 -0.000144197 4 6 -0.000064007 0.000007809 0.000132112 5 6 -0.000064130 -0.000007867 0.000132146 6 6 0.000133933 0.000010426 -0.000144008 7 6 0.000426620 0.000014306 -0.000611493 8 6 0.000427641 -0.000013530 -0.000612685 9 1 0.000012926 -0.000001190 -0.000015682 10 1 -0.000022018 -0.000001680 0.000026436 11 1 -0.000022030 0.000001658 0.000026438 12 1 0.000012878 0.000001209 -0.000015661 13 1 0.000036842 0.000001568 -0.000056959 14 1 0.000042889 0.000002747 -0.000060629 15 1 0.000036969 -0.000001508 -0.000057106 16 1 0.000042991 -0.000002664 -0.000060753 17 16 -0.000698316 0.000004938 0.001244765 18 8 -0.000924356 -0.000003779 0.000769444 19 8 -0.000090752 -0.000002850 0.000242958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244765 RMS 0.000304726 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 = 0.004508838 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 7.57571 # 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 0.798431 -0.743740 -0.830530 2 6 0 0.798763 0.744718 -0.829885 3 6 0 1.898399 1.416496 -0.116162 4 6 0 2.876017 0.728570 0.504065 5 6 0 2.875680 -0.729677 0.503452 6 6 0 1.897748 -1.416628 -0.117361 7 6 0 -0.152907 -1.470957 -1.440963 8 6 0 -0.152271 1.472886 -1.439657 9 1 0 1.883030 2.506672 -0.118901 10 1 0 3.690614 1.228170 1.026910 11 1 0 3.690039 -1.230094 1.025886 12 1 0 1.881870 -2.506795 -0.121010 13 1 0 -0.163679 -2.551413 -1.441708 14 1 0 -0.973682 -1.047151 -2.003169 15 1 0 -0.162564 2.553345 -1.439465 16 1 0 -0.973252 1.049921 -2.002192 17 16 0 -1.979875 0.000267 0.644357 18 8 0 -1.582536 -0.001693 1.991033 19 8 0 -3.151432 -0.000260 -0.133166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527226 1.473053 0.000000 4 C 2.874927 2.468738 1.346723 0.000000 5 C 2.468739 2.874928 2.438249 1.458247 0.000000 6 C 1.473054 2.527226 2.833124 2.438248 1.346722 7 C 1.344067 2.487631 3.781579 4.218464 3.674587 8 C 2.487629 1.344067 2.441325 3.674588 4.218465 9 H 3.499707 2.187605 1.090288 2.129732 3.441894 10 H 3.962731 3.470478 2.134038 1.089282 2.184328 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499708 3.923329 3.441894 2.129733 13 H 2.137025 3.487850 4.664069 4.876892 4.042286 14 H 2.146514 2.780099 4.228380 4.925403 4.604512 15 H 3.487848 2.137023 2.700208 4.042288 4.876893 16 H 2.780085 2.146507 3.455122 4.604505 4.925394 17 S 3.232309 3.232403 4.198226 4.912209 4.912137 18 O 3.765748 3.766337 4.309111 4.756370 4.755896 19 O 4.079277 4.079761 5.244833 6.104703 6.104377 6 7 8 9 10 6 C 0.000000 7 C 2.441324 0.000000 8 C 3.781578 2.943843 0.000000 9 H 3.923328 4.659873 2.637340 0.000000 10 H 3.393918 5.305501 4.572921 2.492952 0.000000 11 H 2.134037 4.572920 5.305502 4.305722 2.458265 12 H 1.090289 2.637338 4.659873 5.013468 4.305722 13 H 2.700207 1.080510 4.024315 5.614540 5.935900 14 H 3.455126 1.081369 2.709769 4.933653 6.009503 15 H 4.664068 4.024313 1.080508 2.435266 4.762990 16 H 4.228368 2.709754 1.081367 3.718502 5.564071 17 S 4.198067 3.138610 3.138767 4.667618 5.814511 18 O 4.308102 3.997646 3.998709 4.770101 5.499837 19 O 5.244099 3.586703 3.587763 5.624119 7.047582 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 4.762988 2.435263 0.000000 14 H 5.564076 3.718502 1.798374 0.000000 15 H 5.935901 5.614539 5.104758 3.733530 0.000000 16 H 6.009494 4.933639 3.733518 2.097072 1.798377 17 S 5.814403 4.667357 3.763151 3.019752 3.763395 18 O 5.499139 4.768477 4.505323 4.173408 4.506979 19 O 7.047101 5.622900 4.140934 3.055403 4.142541 16 17 18 19 16 H 0.000000 17 S 3.019815 0.000000 18 O 4.174083 1.404072 0.000000 19 O 3.056241 1.406090 2.640769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6013815 0.6128081 0.6120231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8557759154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000348 0.000000 -0.000497 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) = -0.112313171103E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-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= 31 RMS=3.62D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274142 -0.000004876 -0.000374736 2 6 0.000274448 0.000005470 -0.000375141 3 6 0.000127238 -0.000009821 -0.000136131 4 6 -0.000056554 0.000007250 0.000117214 5 6 -0.000056675 -0.000007299 0.000117253 6 6 0.000126894 0.000010036 -0.000135923 7 6 0.000407540 0.000012805 -0.000577205 8 6 0.000408612 -0.000012067 -0.000578450 9 1 0.000012083 -0.000001120 -0.000014493 10 1 -0.000020339 -0.000001588 0.000023916 11 1 -0.000020350 0.000001568 0.000023915 12 1 0.000012034 0.000001137 -0.000014470 13 1 0.000035136 0.000001346 -0.000053367 14 1 0.000041489 0.000002249 -0.000057813 15 1 0.000035270 -0.000001289 -0.000053519 16 1 0.000041596 -0.000002171 -0.000057940 17 16 -0.000673626 0.000005286 0.001192631 18 8 -0.000892527 -0.000003935 0.000732967 19 8 -0.000076412 -0.000002984 0.000221290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192631 RMS 0.000290861 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 = 0.004542364 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 7.82012 # 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 0.803842 -0.743730 -0.837956 2 6 0 0.804181 0.744718 -0.837319 3 6 0 1.900788 1.416499 -0.118930 4 6 0 2.875122 0.728575 0.506436 5 6 0 2.874782 -0.729683 0.505824 6 6 0 1.900130 -1.416626 -0.120124 7 6 0 -0.144876 -1.470807 -1.452523 8 6 0 -0.144218 1.472752 -1.451244 9 1 0 1.885799 2.506675 -0.122321 10 1 0 3.687157 1.228157 1.033256 11 1 0 3.686579 -1.230087 1.032230 12 1 0 1.884628 -2.506793 -0.124424 13 1 0 -0.155441 -2.551221 -1.454266 14 1 0 -0.964208 -1.046417 -2.016356 15 1 0 -0.154293 2.553169 -1.452062 16 1 0 -0.963754 1.049204 -2.015412 17 16 0 -1.984912 0.000309 0.653172 18 8 0 -1.595823 -0.001755 2.002286 19 8 0 -3.152649 -0.000306 -0.130054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488448 0.000000 3 C 2.527227 1.473064 0.000000 4 C 2.874939 2.468751 1.346718 0.000000 5 C 2.468752 2.874940 2.438253 1.458258 0.000000 6 C 1.473065 2.527228 2.833126 2.438252 1.346718 7 C 1.344023 2.487516 3.781500 4.218434 3.674604 8 C 2.487514 1.344023 2.441367 3.674605 4.218435 9 H 3.499699 2.187604 1.090284 2.129726 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184325 11 H 3.470493 3.962738 3.393912 2.184326 1.089277 12 H 2.187606 3.499701 3.923329 3.441899 2.129727 13 H 2.137074 3.487795 4.664118 4.877061 4.042549 14 H 2.146216 2.779477 4.227810 4.924990 4.604297 15 H 3.487792 2.137073 2.700485 4.042550 4.877062 16 H 2.779462 2.146208 3.455018 4.604290 4.924980 17 S 3.248724 3.248808 4.207184 4.916486 4.916424 18 O 3.791555 3.792176 4.328658 4.770775 4.770281 19 O 4.087496 4.088006 5.248303 6.104950 6.104609 6 7 8 9 10 6 C 0.000000 7 C 2.441366 0.000000 8 C 3.781500 2.943559 0.000000 9 H 3.923328 4.659768 2.637424 0.000000 10 H 3.393911 5.305467 4.572964 2.492961 0.000000 11 H 2.134038 4.572963 5.305468 4.305716 2.458245 12 H 1.090285 2.637422 4.659768 5.013468 4.305716 13 H 2.700483 1.080467 4.023990 5.614539 5.936078 14 H 3.455023 1.081352 2.708864 4.932988 6.009078 15 H 4.664117 4.023988 1.080465 2.435641 4.763319 16 H 4.227797 2.708849 1.081350 3.718598 5.563936 17 S 4.207047 3.159726 3.159874 4.676074 5.815879 18 O 4.327606 4.024806 4.025940 4.788305 5.510134 19 O 5.247537 3.599722 3.600847 5.627697 7.045947 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 4.763316 2.435638 0.000000 14 H 5.563941 3.718598 1.798468 0.000000 15 H 5.936080 5.614538 5.104391 3.732480 0.000000 16 H 6.009068 4.932974 3.732468 2.095621 1.798472 17 S 5.815787 4.675848 3.781345 3.043658 3.781570 18 O 5.509408 4.786611 4.530146 4.199969 4.531905 19 O 7.045446 5.626426 4.152585 3.072744 4.154285 16 17 18 19 16 H 0.000000 17 S 3.043729 0.000000 18 O 4.200705 1.404102 0.000000 19 O 3.073647 1.406077 2.640186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5913217 0.6112976 0.6090277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5579240529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000353 0.000000 -0.000498 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) = -0.113608464031E-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=1.77D-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= 31 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 0.000261283 -0.000004904 -0.000354721 2 6 0.000261592 0.000005476 -0.000355149 3 6 0.000121136 -0.000009455 -0.000129171 4 6 -0.000050024 0.000006775 0.000104318 5 6 -0.000050141 -0.000006811 0.000104363 6 6 0.000120781 0.000009664 -0.000128954 7 6 0.000390379 0.000011621 -0.000546607 8 6 0.000391509 -0.000010918 -0.000547908 9 1 0.000011357 -0.000001057 -0.000013490 10 1 -0.000018858 -0.000001503 0.000021730 11 1 -0.000018867 0.000001484 0.000021729 12 1 0.000011308 0.000001075 -0.000013466 13 1 0.000033599 0.000001168 -0.000050190 14 1 0.000040212 0.000001843 -0.000055196 15 1 0.000033740 -0.000001113 -0.000050350 16 1 0.000040323 -0.000001770 -0.000055326 17 16 -0.000651177 0.000005661 0.001145423 18 8 -0.000864239 -0.000004107 0.000699941 19 8 -0.000063916 -0.000003131 0.000203024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145423 RMS 0.000278481 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 = 0.004590912 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 8.06453 # 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 0.809249 -0.743718 -0.845314 2 6 0 0.809596 0.744717 -0.844686 3 6 0 1.903178 1.416500 -0.121679 4 6 0 2.874303 0.728579 0.508653 5 6 0 2.873961 -0.729688 0.508042 6 6 0 1.902513 -1.416622 -0.122869 7 6 0 -0.136829 -1.470676 -1.463989 8 6 0 -0.136148 1.472636 -1.462739 9 1 0 1.888537 2.506675 -0.125656 10 1 0 3.683822 1.228145 1.039336 11 1 0 3.683241 -1.230081 1.038310 12 1 0 1.887353 -2.506788 -0.127753 13 1 0 -0.147198 -2.551050 -1.466636 14 1 0 -0.954644 -1.045756 -2.029592 15 1 0 -0.146016 2.553015 -1.464474 16 1 0 -0.954164 1.048561 -2.028684 17 16 0 -1.990000 0.000357 0.662031 18 8 0 -1.609284 -0.001823 2.013559 19 8 0 -3.153752 -0.000358 -0.127082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468766 2.874951 2.438255 1.458267 0.000000 6 C 1.473077 2.527227 2.833123 2.438254 1.346713 7 C 1.343982 2.487413 3.781429 4.218406 3.674618 8 C 2.487411 1.343983 2.441402 3.674619 4.218408 9 H 3.499689 2.187604 1.090281 2.129720 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184321 11 H 3.470507 3.962743 3.393904 2.184322 1.089271 12 H 2.187605 3.499691 3.923324 3.441901 2.129721 13 H 2.137120 3.487744 4.664162 4.877213 4.042785 14 H 2.145940 2.778910 4.227290 4.924611 4.604096 15 H 3.487741 2.137118 2.700733 4.042786 4.877214 16 H 2.778894 2.145932 3.454917 4.604088 4.924600 17 S 3.265200 3.265273 4.216219 4.920903 4.920853 18 O 3.817443 3.818097 4.348364 4.785476 4.784961 19 O 4.095585 4.096122 5.251671 6.105158 6.104803 6 7 8 9 10 6 C 0.000000 7 C 2.441401 0.000000 8 C 3.781429 2.943312 0.000000 9 H 3.923323 4.659674 2.637494 0.000000 10 H 3.393903 5.305435 4.573000 2.492970 0.000000 11 H 2.134040 4.572999 5.305437 4.305708 2.458226 12 H 1.090282 2.637492 4.659674 5.013463 4.305708 13 H 2.700732 1.080427 4.023704 5.614537 5.936239 14 H 3.454922 1.081335 2.708054 4.932384 6.008687 15 H 4.664161 4.023701 1.080425 2.435977 4.763613 16 H 4.227276 2.708038 1.081334 3.718677 5.563804 17 S 4.216107 3.180902 3.181041 4.684563 5.817395 18 O 4.347264 4.052036 4.053246 4.806616 5.520770 19 O 5.250870 3.612614 3.613809 5.631153 7.044300 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 4.763610 2.435973 0.000000 14 H 5.563810 3.718676 1.798555 0.000000 15 H 5.936240 5.614536 5.104066 3.731539 0.000000 16 H 6.008676 4.932369 3.731527 2.094317 1.798560 17 S 5.817322 4.684378 3.799582 3.067759 3.799785 18 O 5.520014 4.804845 4.554999 4.226751 4.556870 19 O 7.043779 5.629825 4.164109 3.090060 4.165909 16 17 18 19 16 H 0.000000 17 S 3.067839 0.000000 18 O 4.227555 1.404129 0.000000 19 O 3.091036 1.406064 2.639646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5814456 0.6097560 0.6060335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2615755985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000357 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) = -0.114847384831E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-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= 31 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249877 -0.000004911 -0.000336970 2 6 0.000250191 0.000005469 -0.000337418 3 6 0.000115819 -0.000009104 -0.000123193 4 6 -0.000044350 0.000006339 0.000093165 5 6 -0.000044470 -0.000006366 0.000093215 6 6 0.000115456 0.000009308 -0.000122958 7 6 0.000374823 0.000010682 -0.000519136 8 6 0.000376009 -0.000010015 -0.000520491 9 1 0.000010739 -0.000001003 -0.000012640 10 1 -0.000017559 -0.000001427 0.000019834 11 1 -0.000017568 0.000001410 0.000019837 12 1 0.000010686 0.000001020 -0.000012612 13 1 0.000032203 0.000001023 -0.000047366 14 1 0.000039030 0.000001513 -0.000052752 15 1 0.000032350 -0.000000971 -0.000047534 16 1 0.000039148 -0.000001444 -0.000052889 17 16 -0.000630495 0.000006071 0.001102431 18 8 -0.000838907 -0.000004299 0.000669846 19 8 -0.000052984 -0.000003295 0.000187631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102431 RMS 0.000267352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 47 Maximum DWI gradient std dev = 0.004655060 at pt 95 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 8.30894 # 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 0.814655 -0.743706 -0.852610 2 6 0 0.815011 0.744715 -0.851991 3 6 0 1.905574 1.416499 -0.124416 4 6 0 2.873556 0.728583 0.510728 5 6 0 2.873211 -0.729693 0.510118 6 6 0 1.904901 -1.416617 -0.125600 7 6 0 -0.128771 -1.470560 -1.475361 8 6 0 -0.128065 1.472536 -1.474142 9 1 0 1.891250 2.506672 -0.128923 10 1 0 3.680599 1.228133 1.045174 11 1 0 3.680014 -1.230075 1.044147 12 1 0 1.890053 -2.506780 -0.131012 13 1 0 -0.138955 -2.550896 -1.478827 14 1 0 -0.945002 -1.045159 -2.042858 15 1 0 -0.137735 2.552877 -1.476712 16 1 0 -0.944493 1.047982 -2.041989 17 16 0 -1.995134 0.000409 0.670927 18 8 0 -1.622915 -0.001896 2.024847 19 8 0 -3.154746 -0.000414 -0.124234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488421 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874960 2.468779 1.346710 0.000000 5 C 2.468780 2.874961 2.438256 1.458275 0.000000 6 C 1.473088 2.527223 2.833116 2.438255 1.346710 7 C 1.343945 2.487320 3.781364 4.218382 3.674630 8 C 2.487318 1.343945 2.441431 3.674630 4.218383 9 H 3.499677 2.187604 1.090277 2.129714 3.441900 10 H 3.962747 3.470521 2.134042 1.089266 2.184317 11 H 3.470522 3.962748 3.393896 2.184319 1.089266 12 H 2.187605 3.499678 3.923315 3.441901 2.129715 13 H 2.137162 3.487697 4.664199 4.877350 4.042998 14 H 2.145684 2.778392 4.226814 4.924261 4.603907 15 H 3.487694 2.137160 2.700957 4.042999 4.877351 16 H 2.778375 2.145675 3.454818 4.603898 4.924250 17 S 3.281735 3.281796 4.225328 4.925449 4.925412 18 O 3.843408 3.844101 4.368228 4.800460 4.799921 19 O 4.103554 4.104122 5.254948 6.105329 6.104958 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781365 2.943097 0.000000 9 H 3.923314 4.659588 2.637553 0.000000 10 H 3.393894 5.305406 4.573030 2.492977 0.000000 11 H 2.134042 4.573029 5.305408 4.305699 2.458208 12 H 1.090278 2.637551 4.659588 5.013453 4.305699 13 H 2.700956 1.080390 4.023450 5.614533 5.936383 14 H 3.454823 1.081320 2.707325 4.931833 6.008326 15 H 4.664198 4.023447 1.080387 2.436278 4.763878 16 H 4.226799 2.707309 1.081319 3.718741 5.563677 17 S 4.225244 3.202126 3.202253 4.693090 5.819047 18 O 4.367075 4.079325 4.080620 4.825039 5.531726 19 O 5.254108 3.625382 3.626656 5.634499 7.042640 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 4.763874 2.436273 0.000000 14 H 5.563683 3.718741 1.798635 0.000000 15 H 5.936385 5.614532 5.103774 3.730692 0.000000 16 H 6.008314 4.931817 3.730679 2.093141 1.798640 17 S 5.818993 4.692950 3.817853 3.092025 3.818032 18 O 5.530936 4.823186 4.579877 4.253727 4.581871 19 O 7.042096 5.633109 4.175509 3.107343 4.177421 16 17 18 19 16 H 0.000000 17 S 3.092113 0.000000 18 O 4.254604 1.404156 0.000000 19 O 3.108398 1.406052 2.639140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5717550 0.6081838 0.6030420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9668315624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.116035617011E-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=6.38D-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=3.90D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-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 0.000239661 -0.000004908 -0.000321116 2 6 0.000239990 0.000005456 -0.000321593 3 6 0.000111173 -0.000008788 -0.000118000 4 6 -0.000039458 0.000005985 0.000083475 5 6 -0.000039578 -0.000006004 0.000083535 6 6 0.000110800 0.000008982 -0.000117747 7 6 0.000360604 0.000009934 -0.000494294 8 6 0.000361845 -0.000009301 -0.000495703 9 1 0.000010202 -0.000000956 -0.000011919 10 1 -0.000016422 -0.000001362 0.000018184 11 1 -0.000016431 0.000001346 0.000018185 12 1 0.000010151 0.000000972 -0.000011890 13 1 0.000030923 0.000000906 -0.000044839 14 1 0.000037922 0.000001249 -0.000050464 15 1 0.000031077 -0.000000859 -0.000045013 16 1 0.000038047 -0.000001183 -0.000050604 17 16 -0.000611204 0.000006519 0.001063019 18 8 -0.000815973 -0.000004514 0.000642185 19 8 -0.000043330 -0.000003476 0.000174600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063019 RMS 0.000257261 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 = 0.004740708 at pt 95 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 8.55335 # 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 0.820062 -0.743692 -0.859848 2 6 0 0.820427 0.744712 -0.859239 3 6 0 1.907976 1.416496 -0.127146 4 6 0 2.872875 0.728586 0.512673 5 6 0 2.872526 -0.729697 0.512064 6 6 0 1.907294 -1.416609 -0.128324 7 6 0 -0.120705 -1.470457 -1.486639 8 6 0 -0.119972 1.472449 -1.485455 9 1 0 1.893946 2.506668 -0.132134 10 1 0 3.677476 1.228122 1.050790 11 1 0 3.676888 -1.230069 1.049762 12 1 0 1.892735 -2.506771 -0.134215 13 1 0 -0.130718 -2.550757 -1.490849 14 1 0 -0.935294 -1.044616 -2.056137 15 1 0 -0.129456 2.552754 -1.488784 16 1 0 -0.934753 1.047458 -2.055309 17 16 0 -2.000306 0.000468 0.679853 18 8 0 -1.636713 -0.001977 2.036143 19 8 0 -3.155638 -0.000476 -0.121493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488405 0.000000 3 C 2.527216 1.473097 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468795 2.874972 2.438255 1.458282 0.000000 6 C 1.473098 2.527217 2.833106 2.438254 1.346706 7 C 1.343911 2.487234 3.781305 4.218359 3.674639 8 C 2.487233 1.343911 2.441456 3.674640 4.218361 9 H 3.499662 2.187604 1.090274 2.129708 3.441899 10 H 3.962752 3.470536 2.134045 1.089261 2.184313 11 H 3.470537 3.962753 3.393887 2.184314 1.089261 12 H 2.187605 3.499664 3.923303 3.441899 2.129709 13 H 2.137201 3.487653 4.664232 4.877474 4.043191 14 H 2.145446 2.777916 4.226377 4.923939 4.603729 15 H 3.487650 2.137199 2.701161 4.043193 4.877476 16 H 2.777898 2.145436 3.454723 4.603720 4.923927 17 S 3.298322 3.298369 4.234507 4.930111 4.930089 18 O 3.869450 3.870183 4.388246 4.815710 4.815145 19 O 4.111414 4.112015 5.258139 6.105462 6.105073 6 7 8 9 10 6 C 0.000000 7 C 2.441455 0.000000 8 C 3.781305 2.942905 0.000000 9 H 3.923302 4.659509 2.637604 0.000000 10 H 3.393885 5.305379 4.573056 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458191 12 H 1.090275 2.637601 4.659509 5.013440 4.305690 13 H 2.701159 1.080355 4.023223 5.614527 5.936514 14 H 3.454729 1.081306 2.706666 4.931329 6.007993 15 H 4.664230 4.023221 1.080352 2.436550 4.764118 16 H 4.226361 2.706649 1.081304 3.718795 5.563555 17 S 4.234453 3.223385 3.223499 4.701655 5.820819 18 O 4.387036 4.106666 4.108052 4.843581 5.542984 19 O 5.257258 3.638033 3.639391 5.637746 7.040962 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 4.764114 2.436545 0.000000 14 H 5.563562 3.718794 1.798709 0.000000 15 H 5.936515 5.614526 5.103511 3.729924 0.000000 16 H 6.007980 4.931311 3.729911 2.092074 1.798714 17 S 5.820788 4.701565 3.836152 3.116424 3.836304 18 O 5.542157 4.841637 4.604777 4.280869 4.606906 19 O 7.040393 5.636288 4.186790 3.124580 4.188823 16 17 18 19 16 H 0.000000 17 S 3.116521 0.000000 18 O 4.281827 1.404182 0.000000 19 O 3.125722 1.406040 2.638661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5622509 0.6065818 0.6000543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6737899413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000364 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) = -0.117177822017E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-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=5.90D-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= 28 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.83D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230443 -0.000004886 -0.000306826 2 6 0.000230781 0.000005422 -0.000307330 3 6 0.000107049 -0.000008496 -0.000113466 4 6 -0.000035240 0.000005667 0.000075024 5 6 -0.000035359 -0.000005679 0.000075093 6 6 0.000106668 0.000008687 -0.000113195 7 6 0.000347453 0.000009335 -0.000471620 8 6 0.000348750 -0.000008737 -0.000473089 9 1 0.000009738 -0.000000916 -0.000011305 10 1 -0.000015428 -0.000001303 0.000016735 11 1 -0.000015437 0.000001289 0.000016737 12 1 0.000009684 0.000000931 -0.000011273 13 1 0.000029735 0.000000812 -0.000042552 14 1 0.000036870 0.000001034 -0.000048311 15 1 0.000029896 -0.000000768 -0.000042734 16 1 0.000037002 -0.000000970 -0.000048455 17 16 -0.000592965 0.000006980 0.001026565 18 8 -0.000794935 -0.000004741 0.000616518 19 8 -0.000034705 -0.000003660 0.000163484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026565 RMS 0.000248011 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 = 0.004846666 at pt 95 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 8.79776 # 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 0.825471 -0.743678 -0.867034 2 6 0 0.825846 0.744709 -0.866436 3 6 0 1.910387 1.416492 -0.129873 4 6 0 2.872253 0.728588 0.514498 5 6 0 2.871900 -0.729700 0.513891 6 6 0 1.909696 -1.416600 -0.131045 7 6 0 -0.112635 -1.470363 -1.497825 8 6 0 -0.111872 1.472371 -1.496679 9 1 0 1.896630 2.506662 -0.135304 10 1 0 3.674443 1.228111 1.056203 11 1 0 3.673851 -1.230064 1.055175 12 1 0 1.895404 -2.506760 -0.137374 13 1 0 -0.122488 -2.550629 -1.502710 14 1 0 -0.925530 -1.044120 -2.069413 15 1 0 -0.121182 2.552642 -1.500698 16 1 0 -0.924955 1.046979 -2.068631 17 16 0 -2.005510 0.000534 0.688807 18 8 0 -1.650673 -0.002065 2.047441 19 8 0 -3.156430 -0.000544 -0.118847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468810 2.874982 2.438254 1.458288 0.000000 6 C 1.473109 2.527210 2.833093 2.438252 1.346704 7 C 1.343879 2.487156 3.781249 4.218339 3.674648 8 C 2.487154 1.343880 2.441477 3.674649 4.218341 9 H 3.499646 2.187604 1.090270 2.129702 3.441896 10 H 3.962756 3.470551 2.134047 1.089256 2.184308 11 H 3.470552 3.962758 3.393877 2.184310 1.089255 12 H 2.187606 3.499648 3.923288 3.441896 2.129703 13 H 2.137237 3.487612 4.664259 4.877588 4.043368 14 H 2.145224 2.777478 4.225974 4.923642 4.603564 15 H 3.487608 2.137235 2.701346 4.043370 4.877590 16 H 2.777459 2.145214 3.454632 4.603554 4.923628 17 S 3.314958 3.314990 4.243752 4.934878 4.934873 18 O 3.895567 3.896345 4.408419 4.831214 4.830621 19 O 4.119171 4.119808 5.261250 6.105553 6.105145 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781249 2.942734 0.000000 9 H 3.923287 4.659436 2.637647 0.000000 10 H 3.393875 5.305355 4.573079 2.492990 0.000000 11 H 2.134047 4.573077 5.305357 4.305680 2.458176 12 H 1.090272 2.637644 4.659436 5.013423 4.305679 13 H 2.701344 1.080322 4.023018 5.614520 5.936633 14 H 3.454638 1.081293 2.706065 4.930864 6.007684 15 H 4.664258 4.023015 1.080319 2.436798 4.764336 16 H 4.225957 2.706048 1.081291 3.718839 5.563439 17 S 4.243733 3.244669 3.244768 4.710259 5.822697 18 O 4.407147 4.134051 4.135536 4.862247 5.554525 19 O 5.260324 3.650567 3.652018 5.640902 7.039259 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 4.764332 2.436792 0.000000 14 H 5.563446 3.718839 1.798777 0.000000 15 H 5.936635 5.614519 5.103272 3.729224 0.000000 16 H 6.007670 4.930846 3.729210 2.091100 1.798782 17 S 5.822692 4.710226 3.854471 3.140929 3.854593 18 O 5.553659 4.860203 4.629697 4.308155 4.631973 19 O 7.038664 5.639370 4.197954 3.141763 4.200119 16 17 18 19 16 H 0.000000 17 S 3.141037 0.000000 18 O 4.309201 1.404210 0.000000 19 O 3.142999 1.406031 2.638203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5529333 0.6049510 0.5970718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3825415469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.118277757665E-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=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.86D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.16D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 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 0.000221984 -0.000004865 -0.000293790 2 6 0.000222329 0.000005388 -0.000294314 3 6 0.000103363 -0.000008230 -0.000109441 4 6 -0.000031618 0.000005407 0.000067584 5 6 -0.000031735 -0.000005411 0.000067657 6 6 0.000102969 0.000008414 -0.000109142 7 6 0.000335154 0.000008854 -0.000450712 8 6 0.000336517 -0.000008289 -0.000452249 9 1 0.000009334 -0.000000881 -0.000010777 10 1 -0.000014553 -0.000001251 0.000015448 11 1 -0.000014561 0.000001238 0.000015452 12 1 0.000009279 0.000000896 -0.000010744 13 1 0.000028626 0.000000738 -0.000040473 14 1 0.000035851 0.000000858 -0.000046263 15 1 0.000028794 -0.000000696 -0.000040662 16 1 0.000035989 -0.000000797 -0.000046413 17 16 -0.000575494 0.000007501 0.000992520 18 8 -0.000775354 -0.000004998 0.000592431 19 8 -0.000026873 -0.000003876 0.000153888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992520 RMS 0.000239432 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 = 0.004975482 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.04217 # 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 0.830883 -0.743663 -0.874172 2 6 0 0.831269 0.744705 -0.873587 3 6 0 1.912809 1.416487 -0.132603 4 6 0 2.871684 0.728590 0.516213 5 6 0 2.871328 -0.729703 0.515608 6 6 0 1.912108 -1.416590 -0.133767 7 6 0 -0.104564 -1.470277 -1.508920 8 6 0 -0.103768 1.472301 -1.507814 9 1 0 1.899307 2.506655 -0.138442 10 1 0 3.671491 1.228101 1.061432 11 1 0 3.670895 -1.230059 1.060404 12 1 0 1.898065 -2.506748 -0.140501 13 1 0 -0.114271 -2.550511 -1.514417 14 1 0 -0.915722 -1.043663 -2.082672 15 1 0 -0.112916 2.552540 -1.512465 16 1 0 -0.915109 1.046541 -2.081938 17 16 0 -2.010743 0.000607 0.697783 18 8 0 -1.664793 -0.002162 2.058738 19 8 0 -3.157126 -0.000618 -0.116284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527199 1.473118 0.000000 4 C 2.874990 2.468824 1.346702 0.000000 5 C 2.468825 2.874992 2.438251 1.458293 0.000000 6 C 1.473119 2.527200 2.833078 2.438249 1.346701 7 C 1.343850 2.487082 3.781197 4.218321 3.674656 8 C 2.487080 1.343851 2.441496 3.674657 4.218323 9 H 3.499628 2.187604 1.090267 2.129696 3.441892 10 H 3.962760 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962762 3.393868 2.184305 1.089250 12 H 2.187606 3.499630 3.923271 3.441892 2.129697 13 H 2.137271 3.487571 4.664283 4.877693 4.043531 14 H 2.145018 2.777072 4.225600 4.923365 4.603409 15 H 3.487568 2.137269 2.701517 4.043533 4.877695 16 H 2.777052 2.145007 3.454546 4.603398 4.923351 17 S 3.331639 3.331654 4.253060 4.939738 4.939752 18 O 3.921757 3.922584 4.428744 4.846958 4.846335 19 O 4.126830 4.127507 5.264285 6.105599 6.105170 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781197 2.942578 0.000000 9 H 3.923270 4.659367 2.637685 0.000000 10 H 3.393865 5.305332 4.573099 2.492997 0.000000 11 H 2.134050 4.573097 5.305334 4.305669 2.458161 12 H 1.090269 2.637682 4.659368 5.013404 4.305669 13 H 2.701515 1.080291 4.022830 5.614511 5.936742 14 H 3.454552 1.081281 2.705514 4.930434 6.007398 15 H 4.664282 4.022827 1.080288 2.437024 4.764538 16 H 4.225582 2.705495 1.081279 3.718878 5.563329 17 S 4.253079 3.265969 3.266052 4.718903 5.824669 18 O 4.427404 4.161473 4.163067 4.881042 5.566336 19 O 5.263309 3.662986 3.664538 5.643973 7.037526 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 4.764533 2.437018 0.000000 14 H 5.563337 3.718876 1.798840 0.000000 15 H 5.936744 5.614510 5.103051 3.728580 0.000000 16 H 6.007382 4.930414 3.728565 2.090204 1.798846 17 S 5.824692 4.718933 3.872807 3.165518 3.872894 18 O 5.565426 4.878889 4.654636 4.335563 4.657071 19 O 7.036902 5.642360 4.209002 3.158879 4.211312 16 17 18 19 16 H 0.000000 17 S 3.165635 0.000000 18 O 4.336704 1.404238 0.000000 19 O 3.160218 1.406023 2.637760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5438017 0.6032926 0.5940956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0931729393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000369 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) = -0.119338379971E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.82D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 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 0.000214130 -0.000004811 -0.000281741 2 6 0.000214492 0.000005327 -0.000282300 3 6 0.000099994 -0.000007990 -0.000105818 4 6 -0.000028473 0.000005179 0.000060968 5 6 -0.000028594 -0.000005176 0.000061058 6 6 0.000099593 0.000008166 -0.000105503 7 6 0.000323476 0.000008455 -0.000431207 8 6 0.000324904 -0.000007922 -0.000432806 9 1 0.000008971 -0.000000852 -0.000010316 10 1 -0.000013778 -0.000001208 0.000014299 11 1 -0.000013785 0.000001197 0.000014304 12 1 0.000008913 0.000000865 -0.000010278 13 1 0.000027577 0.000000676 -0.000038552 14 1 0.000034853 0.000000714 -0.000044310 15 1 0.000027754 -0.000000637 -0.000038751 16 1 0.000035000 -0.000000657 -0.000044465 17 16 -0.000558555 0.000008046 0.000960378 18 8 -0.000756837 -0.000005273 0.000569574 19 8 -0.000019635 -0.000004099 0.000145467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960378 RMS 0.000231370 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 = 0.005125282 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.28658 # 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 0.836299 -0.743647 -0.881266 2 6 0 0.836697 0.744700 -0.880694 3 6 0 1.915242 1.416482 -0.135340 4 6 0 2.871163 0.728592 0.517825 5 6 0 2.870804 -0.729705 0.517222 6 6 0 1.914531 -1.416580 -0.136495 7 6 0 -0.096495 -1.470197 -1.519923 8 6 0 -0.095665 1.472236 -1.518861 9 1 0 1.901983 2.506648 -0.141559 10 1 0 3.668611 1.228092 1.066490 11 1 0 3.668010 -1.230054 1.065462 12 1 0 1.900723 -2.506735 -0.143606 13 1 0 -0.106068 -2.550400 -1.525979 14 1 0 -0.905879 -1.043240 -2.095900 15 1 0 -0.104661 2.552445 -1.524091 16 1 0 -0.905225 1.046135 -2.095218 17 16 0 -2.015998 0.000688 0.706781 18 8 0 -1.679071 -0.002268 2.070028 19 8 0 -3.157724 -0.000700 -0.113796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473127 0.000000 4 C 2.874999 2.468839 1.346700 0.000000 5 C 2.468840 2.875001 2.438248 1.458298 0.000000 6 C 1.473128 2.527190 2.833062 2.438246 1.346700 7 C 1.343824 2.487012 3.781147 4.218304 3.674663 8 C 2.487011 1.343824 2.441513 3.674665 4.218307 9 H 3.499609 2.187605 1.090264 2.129690 3.441887 10 H 3.962764 3.470580 2.134054 1.089245 2.184298 11 H 3.470581 3.962765 3.393858 2.184300 1.089245 12 H 2.187606 3.499612 3.923253 3.441888 2.129692 13 H 2.137303 3.487532 4.664303 4.877789 4.043682 14 H 2.144825 2.776693 4.225252 4.923108 4.603264 15 H 3.487528 2.137301 2.701675 4.043685 4.877792 16 H 2.776672 2.144814 3.454463 4.603253 4.923093 17 S 3.348361 3.348357 4.262427 4.944683 4.944717 18 O 3.948021 3.948900 4.449223 4.862934 4.862277 19 O 4.134393 4.135113 5.267244 6.105595 6.105144 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942433 0.000000 9 H 3.923251 4.659302 2.637719 0.000000 10 H 3.393855 5.305310 4.573118 2.493003 0.000000 11 H 2.134053 4.573116 5.305313 4.305658 2.458146 12 H 1.090266 2.637715 4.659303 5.013384 4.305658 13 H 2.701672 1.080262 4.022656 5.614501 5.936842 14 H 3.454470 1.081269 2.705003 4.930034 6.007130 15 H 4.664302 4.022652 1.080259 2.437234 4.764724 16 H 4.225232 2.704983 1.081267 3.718911 5.563226 17 S 4.262490 3.287279 3.287341 4.727588 5.826721 18 O 4.447809 4.188928 4.190640 4.899972 5.578403 19 O 5.266214 3.675288 3.676949 5.646964 7.035755 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 4.764719 2.437226 0.000000 14 H 5.563234 3.718909 1.798899 0.000000 15 H 5.936845 5.614500 5.102845 3.727984 0.000000 16 H 6.007114 4.930013 3.727969 2.089375 1.798905 17 S 5.826776 4.727688 3.891156 3.190167 3.891203 18 O 5.577445 4.897700 4.679592 4.363073 4.682202 19 O 7.035099 5.645263 4.219933 3.175914 4.222402 16 17 18 19 16 H 0.000000 17 S 3.190293 0.000000 18 O 4.364317 1.404269 0.000000 19 O 3.177365 1.406018 2.637329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5348554 0.6016075 0.5911269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8057652067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000371 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120361950605E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-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=5.78D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=7.00D-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 0.000206704 -0.000004769 -0.000270459 2 6 0.000207080 0.000005275 -0.000271048 3 6 0.000096879 -0.000007771 -0.000102501 4 6 -0.000025735 0.000004989 0.000055032 5 6 -0.000025856 -0.000004979 0.000055127 6 6 0.000096464 0.000007942 -0.000102163 7 6 0.000312262 0.000008122 -0.000412782 8 6 0.000313758 -0.000007622 -0.000414451 9 1 0.000008644 -0.000000825 -0.000009908 10 1 -0.000013082 -0.000001166 0.000013254 11 1 -0.000013091 0.000001156 0.000013261 12 1 0.000008585 0.000000839 -0.000009868 13 1 0.000026572 0.000000629 -0.000036766 14 1 0.000033860 0.000000595 -0.000042427 15 1 0.000026758 -0.000000592 -0.000036974 16 1 0.000034015 -0.000000541 -0.000042590 17 16 -0.000541938 0.000008631 0.000929691 18 8 -0.000739056 -0.000005574 0.000547641 19 8 -0.000012823 -0.000004337 0.000137930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929691 RMS 0.000223696 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 = 0.005298389 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.53099 # 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 0.841719 -0.743631 -0.888319 2 6 0 0.842129 0.744694 -0.887762 3 6 0 1.917688 1.416475 -0.138086 4 6 0 2.870686 0.728594 0.519341 5 6 0 2.870323 -0.729707 0.518740 6 6 0 1.916966 -1.416569 -0.139232 7 6 0 -0.088432 -1.470121 -1.530835 8 6 0 -0.087563 1.472176 -1.529820 9 1 0 1.904660 2.506639 -0.144664 10 1 0 3.665795 1.228082 1.071389 11 1 0 3.665190 -1.230050 1.070362 12 1 0 1.903382 -2.506722 -0.146698 13 1 0 -0.097883 -2.550295 -1.537401 14 1 0 -0.896012 -1.042845 -2.109084 15 1 0 -0.096419 2.552356 -1.535582 16 1 0 -0.895314 1.045757 -2.108459 17 16 0 -2.021270 0.000778 0.715796 18 8 0 -1.693507 -0.002383 2.081310 19 8 0 -3.158224 -0.000789 -0.111377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473136 0.000000 4 C 2.875007 2.468854 1.346699 0.000000 5 C 2.468855 2.875009 2.438244 1.458301 0.000000 6 C 1.473137 2.527178 2.833044 2.438242 1.346698 7 C 1.343799 2.486945 3.781099 4.218288 3.674671 8 C 2.486944 1.343800 2.441528 3.674673 4.218291 9 H 3.499589 2.187605 1.090261 2.129684 3.441881 10 H 3.962767 3.470594 2.134057 1.089240 2.184293 11 H 3.470595 3.962769 3.393848 2.184295 1.089240 12 H 2.187606 3.499592 3.923233 3.441882 2.129686 13 H 2.137333 3.487494 4.664320 4.877879 4.043823 14 H 2.144645 2.776339 4.224926 4.922868 4.603128 15 H 3.487489 2.137331 2.701823 4.043826 4.877882 16 H 2.776316 2.144632 3.454386 4.603116 4.922852 17 S 3.365120 3.365095 4.271850 4.949702 4.949760 18 O 3.974357 3.975295 4.469856 4.879133 4.878440 19 O 4.141859 4.142625 5.270127 6.105536 6.105059 6 7 8 9 10 6 C 0.000000 7 C 2.441526 0.000000 8 C 3.781100 2.942298 0.000000 9 H 3.923231 4.659240 2.637750 0.000000 10 H 3.393845 5.305290 4.573136 2.493008 0.000000 11 H 2.134056 4.573133 5.305293 4.305647 2.458132 12 H 1.090264 2.637746 4.659241 5.013362 4.305647 13 H 2.701820 1.080235 4.022492 5.614489 5.936935 14 H 3.454393 1.081259 2.704527 4.929660 6.006879 15 H 4.664319 4.022488 1.080231 2.437428 4.764898 16 H 4.224904 2.704506 1.081256 3.718940 5.563128 17 S 4.271961 3.308589 3.308629 4.736313 5.828845 18 O 4.468361 4.216410 4.218251 4.919041 5.590716 19 O 5.269038 3.687468 3.689250 5.649876 7.033939 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 4.764892 2.437420 0.000000 14 H 5.563136 3.718938 1.798955 0.000000 15 H 5.936938 5.614487 5.102652 3.727428 0.000000 16 H 6.006862 4.929636 3.727412 2.088602 1.798961 17 S 5.828935 4.736491 3.909513 3.214856 3.909515 18 O 5.589707 4.916640 4.704566 4.390667 4.707366 19 O 7.033247 5.648080 4.230746 3.192854 4.233386 16 17 18 19 16 H 0.000000 17 S 3.214993 0.000000 18 O 4.392024 1.404302 0.000000 19 O 3.194426 1.406016 2.636906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5260935 0.5998969 0.5881668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5203955845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.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) = -0.121350140905E-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=6.43D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.62D-09 Max=6.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199596 -0.000004709 -0.000259751 2 6 0.000199989 0.000005212 -0.000260369 3 6 0.000093918 -0.000007569 -0.000099380 4 6 -0.000023313 0.000004836 0.000049614 5 6 -0.000023438 -0.000004819 0.000049733 6 6 0.000093495 0.000007734 -0.000099016 7 6 0.000301341 0.000007833 -0.000395173 8 6 0.000302909 -0.000007367 -0.000396920 9 1 0.000008348 -0.000000804 -0.000009549 10 1 -0.000012445 -0.000001131 0.000012290 11 1 -0.000012454 0.000001121 0.000012294 12 1 0.000008286 0.000000814 -0.000009502 13 1 0.000025592 0.000000588 -0.000035074 14 1 0.000032868 0.000000499 -0.000040611 15 1 0.000025789 -0.000000557 -0.000035292 16 1 0.000033030 -0.000000445 -0.000040776 17 16 -0.000525484 0.000009254 0.000900077 18 8 -0.000721738 -0.000005894 0.000526365 19 8 -0.000006290 -0.000004597 0.000131041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900077 RMS 0.000216299 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 = 0.005498575 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.77541 # 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 0.847142 -0.743615 -0.895334 2 6 0 0.847566 0.744688 -0.894792 3 6 0 1.920148 1.416469 -0.140845 4 6 0 2.870251 0.728595 0.520765 5 6 0 2.869883 -0.729709 0.520167 6 6 0 1.919414 -1.416557 -0.141981 7 6 0 -0.080379 -1.470049 -1.541656 8 6 0 -0.079468 1.472119 -1.540693 9 1 0 1.907343 2.506630 -0.147765 10 1 0 3.663040 1.228073 1.076139 11 1 0 3.662430 -1.230045 1.075113 12 1 0 1.906045 -2.506708 -0.149782 13 1 0 -0.089720 -2.550195 -1.548687 14 1 0 -0.886129 -1.042473 -2.122212 15 1 0 -0.088193 2.552271 -1.546944 16 1 0 -0.885383 1.045403 -2.121648 17 16 0 -2.026556 0.000878 0.724830 18 8 0 -1.708103 -0.002510 2.092580 19 8 0 -3.158621 -0.000888 -0.109023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527163 1.473145 0.000000 4 C 2.875014 2.468869 1.346698 0.000000 5 C 2.468870 2.875017 2.438240 1.458304 0.000000 6 C 1.473146 2.527165 2.833026 2.438237 1.346697 7 C 1.343776 2.486881 3.781053 4.218274 3.674679 8 C 2.486880 1.343777 2.441543 3.674681 4.218277 9 H 3.499568 2.187605 1.090259 2.129679 3.441876 10 H 3.962769 3.470608 2.134061 1.089235 2.184288 11 H 3.470608 3.962771 3.393838 2.184290 1.089235 12 H 2.187607 3.499571 3.923212 3.441876 2.129681 13 H 2.137362 3.487455 4.664334 4.877963 4.043956 14 H 2.144476 2.776006 4.224619 4.922642 4.603001 15 H 3.487450 2.137359 2.701961 4.043959 4.877966 16 H 2.775982 2.144462 3.454312 4.602988 4.922625 17 S 3.381913 3.381865 4.281327 4.954789 4.954873 18 O 4.000767 4.001768 4.490645 4.895553 4.894819 19 O 4.149224 4.150042 5.272931 6.105413 6.104909 6 7 8 9 10 6 C 0.000000 7 C 2.441541 0.000000 8 C 3.781054 2.942169 0.000000 9 H 3.923210 4.659179 2.637779 0.000000 10 H 3.393835 5.305271 4.573153 2.493014 0.000000 11 H 2.134060 4.573150 5.305274 4.305637 2.458119 12 H 1.090261 2.637775 4.659180 5.013339 4.305636 13 H 2.701958 1.080210 4.022336 5.614475 5.937022 14 H 3.454320 1.081249 2.704079 4.929307 6.006644 15 H 4.664333 4.022331 1.080205 2.437611 4.765061 16 H 4.224596 2.704057 1.081247 3.718967 5.563035 17 S 4.281490 3.329894 3.329909 4.745079 5.831031 18 O 4.489061 4.243917 4.245898 4.938256 5.603272 19 O 5.271777 3.699519 3.701433 5.652710 7.032070 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 4.765055 2.437602 0.000000 14 H 5.563044 3.718965 1.799007 0.000000 15 H 5.937026 5.614474 5.102467 3.726905 0.000000 16 H 6.006626 4.929282 3.726888 2.087877 1.799013 17 S 5.831161 4.745344 3.927874 3.239568 3.927826 18 O 5.602205 4.935712 4.729555 4.418330 4.732563 19 O 7.031340 5.650808 4.241433 3.209680 4.244262 16 17 18 19 16 H 0.000000 17 S 3.239714 0.000000 18 O 4.419809 1.404338 0.000000 19 O 3.211385 1.406017 2.636487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5175151 0.5981618 0.5852163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2371376178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122304131481E-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=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192662 -0.000004649 -0.000249415 2 6 0.000193068 0.000005143 -0.000250070 3 6 0.000091109 -0.000007377 -0.000096456 4 6 -0.000021144 0.000004687 0.000044641 5 6 -0.000021271 -0.000004663 0.000044767 6 6 0.000090662 0.000007536 -0.000096063 7 6 0.000290597 0.000007583 -0.000378182 8 6 0.000292248 -0.000007147 -0.000380008 9 1 0.000008065 -0.000000782 -0.000009207 10 1 -0.000011858 -0.000001098 0.000011392 11 1 -0.000011866 0.000001090 0.000011400 12 1 0.000008002 0.000000793 -0.000009159 13 1 0.000024639 0.000000556 -0.000033462 14 1 0.000031858 0.000000414 -0.000038828 15 1 0.000024842 -0.000000527 -0.000033690 16 1 0.000032030 -0.000000364 -0.000039002 17 16 -0.000509072 0.000009900 0.000871215 18 8 -0.000704669 -0.000006231 0.000505486 19 8 0.000000099 -0.000004863 0.000124642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871215 RMS 0.000209092 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 = 0.005725283 at pt 95 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.01982 # 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 0.852568 -0.743597 -0.902310 2 6 0 0.853007 0.744682 -0.901786 3 6 0 1.922622 1.416462 -0.143620 4 6 0 2.869854 0.728596 0.522101 5 6 0 2.869482 -0.729710 0.521506 6 6 0 1.921875 -1.416545 -0.144744 7 6 0 -0.072338 -1.469979 -1.552385 8 6 0 -0.071383 1.472064 -1.551477 9 1 0 1.910033 2.506621 -0.150866 10 1 0 3.660340 1.228065 1.080746 11 1 0 3.659726 -1.230041 1.079721 12 1 0 1.908715 -2.506694 -0.152865 13 1 0 -0.081580 -2.550099 -1.559843 14 1 0 -0.876241 -1.042122 -2.135273 15 1 0 -0.079986 2.552190 -1.558182 16 1 0 -0.875442 1.045069 -2.134776 17 16 0 -2.031852 0.000989 0.733881 18 8 0 -1.722859 -0.002649 2.103838 19 8 0 -3.158909 -0.000996 -0.106734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527149 1.473153 0.000000 4 C 2.875021 2.468883 1.346697 0.000000 5 C 2.468884 2.875024 2.438235 1.458306 0.000000 6 C 1.473154 2.527151 2.833007 2.438233 1.346697 7 C 1.343755 2.486818 3.781009 4.218260 3.674687 8 C 2.486817 1.343756 2.441558 3.674690 4.218264 9 H 3.499546 2.187605 1.090256 2.129674 3.441869 10 H 3.962771 3.470621 2.134065 1.089230 2.184282 11 H 3.470622 3.962773 3.393829 2.184284 1.089230 12 H 2.187607 3.499549 3.923191 3.441870 2.129677 13 H 2.137389 3.487417 4.664346 4.878043 4.044082 14 H 2.144316 2.775690 4.224328 4.922429 4.602882 15 H 3.487411 2.137386 2.702092 4.044086 4.878046 16 H 2.775665 2.144302 3.454243 4.602868 4.922411 17 S 3.398736 3.398661 4.290855 4.959938 4.960050 18 O 4.027251 4.028321 4.511593 4.912191 4.911414 19 O 4.156482 4.157357 5.275652 6.105221 6.104687 6 7 8 9 10 6 C 0.000000 7 C 2.441555 0.000000 8 C 3.781010 2.942044 0.000000 9 H 3.923189 4.659120 2.637807 0.000000 10 H 3.393825 5.305253 4.573171 2.493020 0.000000 11 H 2.134063 4.573167 5.305257 4.305626 2.458106 12 H 1.090259 2.637803 4.659122 5.013315 4.305625 13 H 2.702088 1.080185 4.022185 5.614460 5.937104 14 H 3.454251 1.081240 2.703655 4.928973 6.006421 15 H 4.664344 4.022181 1.080181 2.437784 4.765216 16 H 4.224304 2.703631 1.081238 3.718993 5.562948 17 S 4.291077 3.351187 3.351173 4.753886 5.833274 18 O 4.509912 4.271445 4.273579 4.957624 5.616067 19 O 5.274428 3.711433 3.713490 5.655463 7.030140 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 4.765210 2.437774 0.000000 14 H 5.562958 3.718990 1.799056 0.000000 15 H 5.937108 5.614459 5.102290 3.726410 0.000000 16 H 6.006402 4.928947 3.726392 2.087191 1.799062 17 S 5.833447 4.754246 3.946236 3.264286 3.946132 18 O 5.614938 4.954924 4.754562 4.446047 4.757797 19 O 7.029368 5.653447 4.251989 3.226374 4.255024 16 17 18 19 16 H 0.000000 17 S 3.264441 0.000000 18 O 4.447660 1.404377 0.000000 19 O 3.228223 1.406021 2.636072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5091197 0.5964029 0.5822764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9560651548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000375 0.000000 -0.000495 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) = -0.123224705388E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-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=5.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185846 -0.000004572 -0.000239366 2 6 0.000186268 0.000005058 -0.000240061 3 6 0.000088363 -0.000007195 -0.000093612 4 6 -0.000019157 0.000004555 0.000039999 5 6 -0.000019286 -0.000004525 0.000040137 6 6 0.000087897 0.000007349 -0.000093190 7 6 0.000279918 0.000007346 -0.000361610 8 6 0.000281654 -0.000006941 -0.000363522 9 1 0.000007798 -0.000000761 -0.000008892 10 1 -0.000011305 -0.000001067 0.000010545 11 1 -0.000011313 0.000001061 0.000010554 12 1 0.000007733 0.000000773 -0.000008841 13 1 0.000023692 0.000000528 -0.000031907 14 1 0.000030825 0.000000343 -0.000037078 15 1 0.000023906 -0.000000501 -0.000032147 16 1 0.000031007 -0.000000297 -0.000037260 17 16 -0.000492579 0.000010580 0.000842812 18 8 -0.000687646 -0.000006591 0.000484908 19 8 0.000006378 -0.000005143 0.000118532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842812 RMS 0.000202000 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 = 0.005972203 at pt 95 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.26423 # 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 0.857995 -0.743580 -0.909250 2 6 0 0.858451 0.744675 -0.908744 3 6 0 1.925111 1.416455 -0.146412 4 6 0 2.869495 0.728597 0.523351 5 6 0 2.869118 -0.729711 0.522760 6 6 0 1.924350 -1.416533 -0.147524 7 6 0 -0.064315 -1.469911 -1.563018 8 6 0 -0.063310 1.472011 -1.562171 9 1 0 1.912734 2.506612 -0.153973 10 1 0 3.657696 1.228056 1.085214 11 1 0 3.657077 -1.230037 1.084190 12 1 0 1.911393 -2.506679 -0.155953 13 1 0 -0.073468 -2.550006 -1.570870 14 1 0 -0.866357 -1.041788 -2.148255 15 1 0 -0.071800 2.552112 -1.569298 16 1 0 -0.865500 1.044751 -2.147830 17 16 0 -2.037155 0.001112 0.742949 18 8 0 -1.737780 -0.002802 2.115082 19 8 0 -3.159083 -0.001114 -0.104511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527134 1.473161 0.000000 4 C 2.875027 2.468897 1.346697 0.000000 5 C 2.468898 2.875030 2.438230 1.458308 0.000000 6 C 1.473161 2.527136 2.832988 2.438228 1.346696 7 C 1.343735 2.486757 3.780965 4.218248 3.674696 8 C 2.486755 1.343736 2.441573 3.674699 4.218252 9 H 3.499524 2.187605 1.090253 2.129670 3.441863 10 H 3.962772 3.470634 2.134068 1.089225 2.184276 11 H 3.470634 3.962774 3.393819 2.184279 1.089224 12 H 2.187607 3.499526 3.923170 3.441864 2.129672 13 H 2.137414 3.487378 4.664355 4.878118 4.044202 14 H 2.144167 2.775391 4.224053 4.922228 4.602769 15 H 3.487373 2.137411 2.702217 4.044206 4.878121 16 H 2.775364 2.144152 3.454178 4.602754 4.922208 17 S 3.415584 3.415481 4.300431 4.965145 4.965289 18 O 4.053811 4.054955 4.532705 4.929050 4.928224 19 O 4.163625 4.164561 5.278284 6.104951 6.104385 6 7 8 9 10 6 C 0.000000 7 C 2.441569 0.000000 8 C 3.780966 2.941922 0.000000 9 H 3.923167 4.659063 2.637835 0.000000 10 H 3.393815 5.305235 4.573188 2.493026 0.000000 11 H 2.134067 4.573183 5.305240 4.305615 2.458093 12 H 1.090256 2.637829 4.659064 5.013292 4.305615 13 H 2.702213 1.080163 4.022040 5.614444 5.937181 14 H 3.454186 1.081232 2.703250 4.928656 6.006210 15 H 4.664354 4.022035 1.080158 2.437949 4.765364 16 H 4.224027 2.703226 1.081229 3.719017 5.562866 17 S 4.300718 3.372461 3.372416 4.762733 5.835569 18 O 4.530918 4.298990 4.301292 4.977150 5.629103 19 O 5.276983 3.723197 3.725410 5.658132 7.028142 11 12 13 14 15 11 H 0.000000 12 H 2.493027 0.000000 13 H 4.765357 2.437938 0.000000 14 H 5.562876 3.719015 1.799103 0.000000 15 H 5.937185 5.614443 5.102119 3.725939 0.000000 16 H 6.006190 4.928628 3.725920 2.086539 1.799110 17 S 5.835790 4.763200 3.964596 3.288992 3.964430 18 O 5.627906 4.974280 4.779584 4.473803 4.783067 19 O 7.027324 5.655990 4.262403 3.242913 4.265662 16 17 18 19 16 H 0.000000 17 S 3.289158 0.000000 18 O 4.475562 1.404418 0.000000 19 O 3.244920 1.406028 2.635658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5009070 0.5946211 0.5793480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6772488527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124112333464E-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=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179062 -0.000004496 -0.000229494 2 6 0.000179501 0.000004978 -0.000230228 3 6 0.000085661 -0.000007018 -0.000090820 4 6 -0.000017301 0.000004445 0.000035618 5 6 -0.000017433 -0.000004406 0.000035770 6 6 0.000085176 0.000007167 -0.000090369 7 6 0.000269226 0.000007120 -0.000345322 8 6 0.000271056 -0.000006746 -0.000347326 9 1 0.000007543 -0.000000743 -0.000008593 10 1 -0.000010773 -0.000001038 0.000009737 11 1 -0.000010782 0.000001033 0.000009748 12 1 0.000007474 0.000000753 -0.000008537 13 1 0.000022749 0.000000505 -0.000030396 14 1 0.000029767 0.000000282 -0.000035349 15 1 0.000022975 -0.000000482 -0.000030647 16 1 0.000029959 -0.000000239 -0.000035538 17 16 -0.000475975 0.000011291 0.000814685 18 8 -0.000670535 -0.000006970 0.000464442 19 8 0.000012652 -0.000005436 0.000112618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814685 RMS 0.000194970 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 = 0.006251565 at pt 95 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.50864 # 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 0.863422 -0.743562 -0.916151 2 6 0 0.863895 0.744668 -0.915667 3 6 0 1.927616 1.416448 -0.149225 4 6 0 2.869173 0.728598 0.524515 5 6 0 2.868791 -0.729711 0.523928 6 6 0 1.926840 -1.416520 -0.150322 7 6 0 -0.056313 -1.469844 -1.573555 8 6 0 -0.055254 1.471959 -1.572774 9 1 0 1.915448 2.506602 -0.157091 10 1 0 3.655106 1.228048 1.089543 11 1 0 3.654482 -1.230032 1.088522 12 1 0 1.914082 -2.506665 -0.159048 13 1 0 -0.065388 -2.549916 -1.581768 14 1 0 -0.856486 -1.041468 -2.161147 15 1 0 -0.063640 2.552036 -1.580294 16 1 0 -0.855567 1.044448 -2.160800 17 16 0 -2.042462 0.001248 0.752035 18 8 0 -1.752872 -0.002970 2.126310 19 8 0 -3.159132 -0.001244 -0.102355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875032 2.468910 1.346697 0.000000 5 C 2.468912 2.875036 2.438226 1.458309 0.000000 6 C 1.473169 2.527120 2.832968 2.438222 1.346696 7 C 1.343717 2.486697 3.780922 4.218235 3.674705 8 C 2.486695 1.343718 2.441587 3.674708 4.218240 9 H 3.499500 2.187605 1.090251 2.129666 3.441856 10 H 3.962772 3.470646 2.134072 1.089220 2.184270 11 H 3.470646 3.962775 3.393809 2.184273 1.089219 12 H 2.187607 3.499503 3.923148 3.441857 2.129668 13 H 2.137439 3.487340 4.664363 4.878189 4.044317 14 H 2.144025 2.775106 4.223790 4.922037 4.602663 15 H 3.487333 2.137436 2.702336 4.044321 4.878193 16 H 2.775077 2.144009 3.454117 4.602647 4.922016 17 S 3.432455 3.432319 4.310055 4.970408 4.970587 18 O 4.080447 4.081674 4.553988 4.946134 4.945256 19 O 4.170640 4.171643 5.280819 6.104596 6.103994 6 7 8 9 10 6 C 0.000000 7 C 2.441583 0.000000 8 C 3.780923 2.941803 0.000000 9 H 3.923145 4.659006 2.637861 0.000000 10 H 3.393805 5.305219 4.573205 2.493032 0.000000 11 H 2.134071 4.573200 5.305223 4.305604 2.458081 12 H 1.090254 2.637855 4.659008 5.013267 4.305604 13 H 2.702331 1.080141 4.021898 5.614427 5.937255 14 H 3.454125 1.081225 2.702863 4.928353 6.006010 15 H 4.664361 4.021892 1.080136 2.438106 4.765506 16 H 4.223763 2.702837 1.081222 3.719041 5.562788 17 S 4.310414 3.393710 3.393629 4.771620 5.837913 18 O 4.552083 4.326550 4.329035 4.996844 5.642386 19 O 5.279434 3.734796 3.737180 5.660711 7.026068 11 12 13 14 15 11 H 0.000000 12 H 2.493033 0.000000 13 H 4.765498 2.438094 0.000000 14 H 5.562799 3.719038 1.799147 0.000000 15 H 5.937259 5.614425 5.101952 3.725489 0.000000 16 H 6.005988 4.928323 3.725468 2.085916 1.799155 17 S 5.838188 4.772205 3.982950 3.313672 3.982714 18 O 5.641114 4.993787 4.804621 4.501586 4.808376 19 O 7.025200 5.658432 4.272662 3.259275 4.276168 16 17 18 19 16 H 0.000000 17 S 3.313849 0.000000 18 O 4.503505 1.404462 0.000000 19 O 3.261454 1.406038 2.635245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4928768 0.5928171 0.5764321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4007605487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000376 0.000000 -0.000492 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124967252353E-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=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.07D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172264 -0.000004404 -0.000219708 2 6 0.000172724 0.000004883 -0.000220486 3 6 0.000082977 -0.000006843 -0.000088057 4 6 -0.000015528 0.000004334 0.000031450 5 6 -0.000015665 -0.000004288 0.000031619 6 6 0.000082469 0.000006987 -0.000087574 7 6 0.000258463 0.000006895 -0.000329220 8 6 0.000260393 -0.000006552 -0.000331324 9 1 0.000007292 -0.000000725 -0.000008304 10 1 -0.000010255 -0.000001010 0.000008960 11 1 -0.000010263 0.000001007 0.000008972 12 1 0.000007220 0.000000735 -0.000008244 13 1 0.000021805 0.000000484 -0.000028915 14 1 0.000028677 0.000000228 -0.000033634 15 1 0.000022044 -0.000000463 -0.000029180 16 1 0.000028881 -0.000000188 -0.000033832 17 16 -0.000459223 0.000012040 0.000786665 18 8 -0.000653236 -0.000007375 0.000443987 19 8 0.000018962 -0.000005745 0.000106826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786665 RMS 0.000187962 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 = 0.006564115 at pt 143 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.75305 # 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 0.868846 -0.743544 -0.923014 2 6 0 0.869339 0.744660 -0.922552 3 6 0 1.930138 1.416441 -0.152060 4 6 0 2.868890 0.728599 0.525592 5 6 0 2.868502 -0.729712 0.525010 6 6 0 1.929346 -1.416508 -0.153141 7 6 0 -0.048337 -1.469778 -1.583990 8 6 0 -0.047220 1.471908 -1.583282 9 1 0 1.918176 2.506593 -0.160223 10 1 0 3.652573 1.228040 1.093735 11 1 0 3.651943 -1.230028 1.092717 12 1 0 1.916784 -2.506650 -0.162156 13 1 0 -0.057343 -2.549827 -1.592537 14 1 0 -0.846639 -1.041161 -2.173936 15 1 0 -0.055507 2.551962 -1.591171 16 1 0 -0.845651 1.044157 -2.173675 17 16 0 -2.047770 0.001399 0.761139 18 8 0 -1.768142 -0.003154 2.137523 19 8 0 -3.159048 -0.001387 -0.100272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527102 1.473174 0.000000 4 C 2.875037 2.468923 1.346697 0.000000 5 C 2.468924 2.875041 2.438221 1.458311 0.000000 6 C 1.473175 2.527104 2.832949 2.438217 1.346696 7 C 1.343700 2.486637 3.780879 4.218223 3.674715 8 C 2.486636 1.343701 2.441602 3.674718 4.218229 9 H 3.499476 2.187604 1.090248 2.129662 3.441850 10 H 3.962772 3.470657 2.134076 1.089215 2.184264 11 H 3.470658 3.962775 3.393800 2.184267 1.089214 12 H 2.187606 3.499480 3.923126 3.441850 2.129665 13 H 2.137463 3.487301 4.664369 4.878257 4.044428 14 H 2.143891 2.774833 4.223539 4.921854 4.602562 15 H 3.487294 2.137459 2.702450 4.044432 4.878261 16 H 2.774802 2.143874 3.454059 4.602546 4.921833 17 S 3.449342 3.449171 4.319725 4.975725 4.975943 18 O 4.107161 4.108478 4.575447 4.963451 4.962514 19 O 4.177515 4.178592 5.283250 6.104147 6.103506 6 7 8 9 10 6 C 0.000000 7 C 2.441598 0.000000 8 C 3.780881 2.941686 0.000000 9 H 3.923123 4.658950 2.637888 0.000000 10 H 3.393795 5.305202 4.573222 2.493038 0.000000 11 H 2.134075 4.573217 5.305208 4.305594 2.458068 12 H 1.090252 2.637881 4.658952 5.013243 4.305593 13 H 2.702445 1.080121 4.021758 5.614409 5.937324 14 H 3.454068 1.081218 2.702491 4.928063 6.005818 15 H 4.664367 4.021753 1.080115 2.438257 4.765642 16 H 4.223510 2.702463 1.081215 3.719065 5.562715 17 S 4.320164 3.414927 3.414807 4.780547 5.840306 18 O 4.573415 4.354121 4.356807 5.016713 5.655925 19 O 5.281771 3.746213 3.748784 5.663193 7.023911 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 4.765634 2.438244 0.000000 14 H 5.562726 3.719062 1.799190 0.000000 15 H 5.937330 5.614407 5.101790 3.725056 0.000000 16 H 6.005795 4.928030 3.725033 2.085319 1.799198 17 S 5.840640 4.781262 4.001293 3.338310 4.000980 18 O 5.654569 5.013451 4.829671 4.529382 4.833725 19 O 7.022989 5.660763 4.282753 3.275431 4.286529 16 17 18 19 16 H 0.000000 17 S 3.338498 0.000000 18 O 4.531476 1.404508 0.000000 19 O 3.277799 1.406050 2.634833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4850296 0.5909914 0.5735293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1266736744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000001 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) = -0.125789533380E-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=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.96D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165414 -0.000004311 -0.000209966 2 6 0.000165896 0.000004788 -0.000210792 3 6 0.000080297 -0.000006666 -0.000085295 4 6 -0.000013804 0.000004226 0.000027452 5 6 -0.000013944 -0.000004172 0.000027637 6 6 0.000079763 0.000006806 -0.000084774 7 6 0.000247590 0.000006670 -0.000313227 8 6 0.000249629 -0.000006357 -0.000315440 9 1 0.000007044 -0.000000706 -0.000008019 10 1 -0.000009743 -0.000000982 0.000008207 11 1 -0.000009751 0.000000980 0.000008221 12 1 0.000006969 0.000000715 -0.000007955 13 1 0.000020857 0.000000464 -0.000027458 14 1 0.000027556 0.000000180 -0.000031930 15 1 0.000021109 -0.000000446 -0.000027737 16 1 0.000027773 -0.000000143 -0.000032137 17 16 -0.000442323 0.000012812 0.000758646 18 8 -0.000635673 -0.000007798 0.000423462 19 8 0.000025340 -0.000006063 0.000101105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758646 RMS 0.000180949 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 = 0.006917060 at pt 143 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.99746 # 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 0.874266 -0.743526 -0.929837 2 6 0 0.874780 0.744652 -0.929400 3 6 0 1.932678 1.416434 -0.154918 4 6 0 2.868647 0.728599 0.526580 5 6 0 2.868253 -0.729712 0.526003 6 6 0 1.931868 -1.416495 -0.155981 7 6 0 -0.040394 -1.469713 -1.594319 8 6 0 -0.039212 1.471857 -1.593691 9 1 0 1.920922 2.506583 -0.163373 10 1 0 3.650100 1.228032 1.097785 11 1 0 3.649464 -1.230023 1.096770 12 1 0 1.919500 -2.506635 -0.165277 13 1 0 -0.049340 -2.549741 -1.603176 14 1 0 -0.836825 -1.040866 -2.186610 15 1 0 -0.047407 2.551890 -1.601927 16 1 0 -0.835762 1.043878 -2.186443 17 16 0 -2.053077 0.001566 0.770264 18 8 0 -1.783597 -0.003358 2.148718 19 8 0 -3.158817 -0.001543 -0.098269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527086 1.473181 0.000000 4 C 2.875041 2.468935 1.346697 0.000000 5 C 2.468937 2.875045 2.438216 1.458311 0.000000 6 C 1.473182 2.527088 2.832930 2.438212 1.346697 7 C 1.343684 2.486579 3.780838 4.218212 3.674725 8 C 2.486577 1.343686 2.441616 3.674728 4.218218 9 H 3.499452 2.187604 1.090246 2.129659 3.441843 10 H 3.962770 3.470668 2.134080 1.089209 2.184257 11 H 3.470668 3.962774 3.393790 2.184261 1.089209 12 H 2.187606 3.499456 3.923105 3.441844 2.129662 13 H 2.137486 3.487262 4.664374 4.878322 4.044534 14 H 2.143764 2.774572 4.223298 4.921680 4.602467 15 H 3.487255 2.137482 2.702560 4.044539 4.878326 16 H 2.774539 2.143746 3.454005 4.602449 4.921657 17 S 3.466243 3.466033 4.329441 4.981098 4.981358 18 O 4.133955 4.135371 4.597091 4.981011 4.980011 19 O 4.184232 4.185390 5.285565 6.103595 6.102911 6 7 8 9 10 6 C 0.000000 7 C 2.441612 0.000000 8 C 3.780840 2.941570 0.000000 9 H 3.923101 4.658894 2.637914 0.000000 10 H 3.393785 5.305187 4.573239 2.493045 0.000000 11 H 2.134079 4.573234 5.305193 4.305584 2.458056 12 H 1.090249 2.637907 4.658897 5.013219 4.305583 13 H 2.702555 1.080101 4.021622 5.614390 5.937391 14 H 3.454015 1.081213 2.702133 4.927784 6.005635 15 H 4.664372 4.021616 1.080095 2.438402 4.765774 16 H 4.223267 2.702102 1.081209 3.719089 5.562645 17 S 4.329967 3.436104 3.435941 4.789515 5.842750 18 O 4.594918 4.381699 4.384605 5.036767 5.669731 19 O 5.283985 3.757426 3.760204 5.665570 7.021663 11 12 13 14 15 11 H 0.000000 12 H 2.493046 0.000000 13 H 4.765764 2.438389 0.000000 14 H 5.562658 3.719085 1.799231 0.000000 15 H 5.937397 5.614388 5.101631 3.724638 0.000000 16 H 6.005611 4.927750 3.724615 2.084744 1.799239 17 S 5.843149 4.790374 4.019620 3.362891 4.019223 18 O 5.668285 5.033279 4.854732 4.557178 4.859113 19 O 7.020681 5.662974 4.292657 3.291354 4.296729 16 17 18 19 16 H 0.000000 17 S 3.363091 0.000000 18 O 4.559464 1.404557 0.000000 19 O 3.293928 1.406065 2.634423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4773662 0.5891445 0.5706405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8550644179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000001 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) = -0.126579143481E-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=6.48D-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=5.48D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.22D-09 Max=6.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158494 -0.000004204 -0.000200226 2 6 0.000158999 0.000004683 -0.000201108 3 6 0.000077606 -0.000006484 -0.000082513 4 6 -0.000012094 0.000004120 0.000023597 5 6 -0.000012238 -0.000004055 0.000023799 6 6 0.000077043 0.000006620 -0.000081954 7 6 0.000236587 0.000006435 -0.000297308 8 6 0.000238745 -0.000006153 -0.000299635 9 1 0.000006799 -0.000000688 -0.000007738 10 1 -0.000009230 -0.000000954 0.000007474 11 1 -0.000009238 0.000000953 0.000007489 12 1 0.000006720 0.000000696 -0.000007669 13 1 0.000019901 0.000000446 -0.000026017 14 1 0.000026405 0.000000137 -0.000030235 15 1 0.000020168 -0.000000431 -0.000026312 16 1 0.000026633 -0.000000102 -0.000030451 17 16 -0.000425291 0.000013616 0.000730556 18 8 -0.000617807 -0.000008243 0.000402815 19 8 0.000031797 -0.000006393 0.000095432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730556 RMS 0.000173917 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 = 0.007316382 at pt 143 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 11.24187 # 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 0.879678 -0.743507 -0.936616 2 6 0 0.880215 0.744644 -0.936206 3 6 0 1.935238 1.416427 -0.157801 4 6 0 2.868449 0.728600 0.527477 5 6 0 2.868049 -0.729711 0.526906 6 6 0 1.934408 -1.416483 -0.158844 7 6 0 -0.032489 -1.469648 -1.604537 8 6 0 -0.031235 1.471808 -1.603996 9 1 0 1.923685 2.506574 -0.166542 10 1 0 3.647694 1.228025 1.101689 11 1 0 3.647050 -1.230019 1.100678 12 1 0 1.922231 -2.506620 -0.168415 13 1 0 -0.041382 -2.549656 -1.613679 14 1 0 -0.827057 -1.040581 -2.199157 15 1 0 -0.039343 2.551819 -1.612560 16 1 0 -0.825910 1.043609 -2.199091 17 16 0 -2.058383 0.001752 0.779409 18 8 0 -1.799247 -0.003582 2.159896 19 8 0 -3.158427 -0.001716 -0.096351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527068 1.473187 0.000000 4 C 2.875044 2.468947 1.346698 0.000000 5 C 2.468948 2.875049 2.438211 1.458312 0.000000 6 C 1.473187 2.527070 2.832910 2.438206 1.346697 7 C 1.343669 2.486521 3.780797 4.218201 3.674735 8 C 2.486519 1.343671 2.441631 3.674739 4.218208 9 H 3.499427 2.187603 1.090243 2.129656 3.441836 10 H 3.962768 3.470678 2.134084 1.089204 2.184251 11 H 3.470679 3.962773 3.393781 2.184254 1.089204 12 H 2.187605 3.499431 3.923083 3.441837 2.129659 13 H 2.137508 3.487223 4.664378 4.878384 4.044638 14 H 2.143643 2.774320 4.223067 4.921514 4.602376 15 H 3.487215 2.137503 2.702666 4.044643 4.878389 16 H 2.774285 2.143624 3.453954 4.602358 4.921490 17 S 3.483152 3.482899 4.339202 4.986527 4.986835 18 O 4.160830 4.162356 4.618931 4.998827 4.997756 19 O 4.190774 4.192022 5.287753 6.102931 6.102200 6 7 8 9 10 6 C 0.000000 7 C 2.441626 0.000000 8 C 3.780799 2.941456 0.000000 9 H 3.923079 4.658840 2.637940 0.000000 10 H 3.393775 5.305171 4.573257 2.493051 0.000000 11 H 2.134082 4.573250 5.305178 4.305573 2.458044 12 H 1.090247 2.637932 4.658842 5.013195 4.305573 13 H 2.702661 1.080083 4.021488 5.614370 5.937455 14 H 3.453964 1.081208 2.701786 4.927516 6.005460 15 H 4.664376 4.021481 1.080076 2.438543 4.765901 16 H 4.223034 2.701754 1.081204 3.719112 5.562579 17 S 4.339825 3.457233 3.457023 4.798523 5.845247 18 O 4.616603 4.409278 4.412428 5.057017 5.683821 19 O 5.286061 3.768413 3.771418 5.667831 7.019319 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 4.765891 2.438528 0.000000 14 H 5.562592 3.719108 1.799271 0.000000 15 H 5.937461 5.614368 5.101475 3.724235 0.000000 16 H 6.005434 4.927479 3.724210 2.084190 1.799279 17 S 5.845719 4.799540 4.037925 3.387399 4.037435 18 O 5.682274 5.053279 4.879799 4.584960 4.884543 19 O 7.018271 5.665053 4.302354 3.307010 4.306753 16 17 18 19 16 H 0.000000 17 S 3.387612 0.000000 18 O 4.587457 1.404608 0.000000 19 O 3.309812 1.406082 2.634013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4698881 0.5872767 0.5677665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5860132560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000377 0.000001 -0.000486 Rot= 1.000000 0.000001 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) = -0.127335998080E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.79D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151493 -0.000004090 -0.000190475 2 6 0.000152023 0.000004573 -0.000191409 3 6 0.000074899 -0.000006295 -0.000079705 4 6 -0.000010374 0.000004009 0.000019864 5 6 -0.000010526 -0.000003934 0.000020087 6 6 0.000074306 0.000006427 -0.000079108 7 6 0.000225450 0.000006192 -0.000281438 8 6 0.000227738 -0.000005940 -0.000283888 9 1 0.000006554 -0.000000668 -0.000007457 10 1 -0.000008711 -0.000000924 0.000006758 11 1 -0.000008721 0.000000925 0.000006778 12 1 0.000006470 0.000000677 -0.000007382 13 1 0.000018939 0.000000427 -0.000024591 14 1 0.000025221 0.000000097 -0.000028545 15 1 0.000019220 -0.000000415 -0.000024900 16 1 0.000025465 -0.000000065 -0.000028774 17 16 -0.000408166 0.000014448 0.000702360 18 8 -0.000599617 -0.000008709 0.000382019 19 8 0.000038337 -0.000006734 0.000089806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702360 RMS 0.000166861 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 = 0.007770674 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 11.48628 # 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 0.885079 -0.743488 -0.943348 2 6 0 0.885642 0.744637 -0.942969 3 6 0 1.937818 1.416421 -0.160711 4 6 0 2.868300 0.728601 0.528278 5 6 0 2.867892 -0.729711 0.527714 6 6 0 1.936967 -1.416470 -0.161731 7 6 0 -0.024629 -1.469584 -1.614635 8 6 0 -0.023296 1.471759 -1.614191 9 1 0 1.926469 2.506565 -0.169734 10 1 0 3.645360 1.228017 1.105439 11 1 0 3.644709 -1.230014 1.104434 12 1 0 1.924980 -2.506605 -0.171571 13 1 0 -0.033478 -2.549572 -1.624042 14 1 0 -0.817346 -1.040306 -2.211561 15 1 0 -0.031320 2.551750 -1.623067 16 1 0 -0.816106 1.043349 -2.211609 17 16 0 -2.063684 0.001958 0.788576 18 8 0 -1.815103 -0.003830 2.171054 19 8 0 -3.157864 -0.001906 -0.094529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527051 1.473192 0.000000 4 C 2.875047 2.468958 1.346699 0.000000 5 C 2.468960 2.875052 2.438206 1.458312 0.000000 6 C 1.473193 2.527053 2.832891 2.438201 1.346698 7 C 1.343655 2.486464 3.780756 4.218190 3.674745 8 C 2.486462 1.343657 2.441646 3.674749 4.218198 9 H 3.499402 2.187602 1.090241 2.129653 3.441830 10 H 3.962766 3.470688 2.134088 1.089199 2.184244 11 H 3.470688 3.962771 3.393771 2.184248 1.089198 12 H 2.187605 3.499407 3.923062 3.441831 2.129657 13 H 2.137529 3.487184 4.664381 4.878444 4.044737 14 H 2.143529 2.774079 4.222845 4.921355 4.602290 15 H 3.487176 2.137524 2.702769 4.044743 4.878450 16 H 2.774041 2.143508 3.453906 4.602270 4.921329 17 S 3.500064 3.499764 4.349008 4.992017 4.992377 18 O 4.187788 4.189435 4.640976 5.016914 5.015766 19 O 4.197121 4.198467 5.289803 6.102146 6.101363 6 7 8 9 10 6 C 0.000000 7 C 2.441640 0.000000 8 C 3.780758 2.941343 0.000000 9 H 3.923057 4.658786 2.637966 0.000000 10 H 3.393765 5.305155 4.573274 2.493058 0.000000 11 H 2.134086 4.573267 5.305163 4.305563 2.458031 12 H 1.090245 2.637957 4.658788 5.013171 4.305563 13 H 2.702763 1.080065 4.021356 5.614350 5.937516 14 H 3.453917 1.081203 2.701451 4.927258 6.005291 15 H 4.664378 4.021348 1.080057 2.438679 4.766024 16 H 4.222809 2.701416 1.081199 3.719136 5.562517 17 S 4.349739 3.478305 3.478044 4.807570 5.847804 18 O 4.638476 4.436854 4.440272 5.077472 5.698213 19 O 5.287987 3.779149 3.782404 5.669967 7.016872 11 12 13 14 15 11 H 0.000000 12 H 2.493059 0.000000 13 H 4.766013 2.438662 0.000000 14 H 5.562530 3.719132 1.799309 0.000000 15 H 5.937523 5.614348 5.101323 3.723846 0.000000 16 H 6.005264 4.927218 3.723819 2.083655 1.799318 17 S 5.848356 4.808764 4.056201 3.411816 4.055609 18 O 5.696555 5.073459 4.904870 4.612712 4.910012 19 O 7.015751 5.666988 4.311821 3.322367 4.316580 16 17 18 19 16 H 0.000000 17 S 3.412045 0.000000 18 O 4.615443 1.404661 0.000000 19 O 3.325419 1.406101 2.633606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4625971 0.5853884 0.5649081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3196078132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000377 0.000001 -0.000484 Rot= 1.000000 0.000001 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) = -0.128060001919E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.58D-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=2.80D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.06D-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 0.000144412 -0.000003965 -0.000180707 2 6 0.000144970 0.000004457 -0.000181705 3 6 0.000072181 -0.000006096 -0.000076864 4 6 -0.000008632 0.000003895 0.000016243 5 6 -0.000008788 -0.000003811 0.000016488 6 6 0.000071551 0.000006225 -0.000076221 7 6 0.000214188 0.000005937 -0.000265614 8 6 0.000216612 -0.000005716 -0.000268198 9 1 0.000006309 -0.000000649 -0.000007175 10 1 -0.000008185 -0.000000893 0.000006062 11 1 -0.000008195 0.000000896 0.000006081 12 1 0.000006220 0.000000655 -0.000007095 13 1 0.000017968 0.000000408 -0.000023175 14 1 0.000024009 0.000000061 -0.000026868 15 1 0.000018268 -0.000000401 -0.000023503 16 1 0.000024270 -0.000000030 -0.000027106 17 16 -0.000391002 0.000015316 0.000674052 18 8 -0.000581105 -0.000009201 0.000361060 19 8 0.000044949 -0.000007090 0.000084244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674052 RMS 0.000159785 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 = 0.008291183 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 11.73069 # 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 0.890465 -0.743469 -0.950029 2 6 0 0.891058 0.744629 -0.949685 3 6 0 1.940421 1.416414 -0.163650 4 6 0 2.868204 0.728601 0.528977 5 6 0 2.867788 -0.729710 0.528422 6 6 0 1.939545 -1.416457 -0.164644 7 6 0 -0.016821 -1.469521 -1.624606 8 6 0 -0.015400 1.471711 -1.624270 9 1 0 1.929274 2.506556 -0.172949 10 1 0 3.643108 1.228010 1.109028 11 1 0 3.642448 -1.230009 1.108030 12 1 0 1.927746 -2.506590 -0.174747 13 1 0 -0.025633 -2.549491 -1.634259 14 1 0 -0.807705 -1.040040 -2.223808 15 1 0 -0.023344 2.551682 -1.633442 16 1 0 -0.806362 1.043098 -2.223981 17 16 0 -2.068981 0.002186 0.797766 18 8 0 -1.831176 -0.004105 2.182192 19 8 0 -3.157112 -0.002116 -0.092812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527033 1.473197 0.000000 4 C 2.875049 2.468969 1.346700 0.000000 5 C 2.468970 2.875054 2.438201 1.458311 0.000000 6 C 1.473198 2.527036 2.832872 2.438195 1.346699 7 C 1.343642 2.486408 3.780716 4.218179 3.674755 8 C 2.486406 1.343644 2.441661 3.674760 4.218188 9 H 3.499377 2.187601 1.090238 2.129651 3.441823 10 H 3.962763 3.470697 2.134092 1.089194 2.184237 11 H 3.470697 3.962768 3.393762 2.184241 1.089193 12 H 2.187604 3.499382 3.923040 3.441824 2.129655 13 H 2.137550 3.487146 4.664382 4.878501 4.044834 14 H 2.143419 2.773847 4.222631 4.921202 4.602209 15 H 3.487137 2.137545 2.702868 4.044841 4.878508 16 H 2.773806 2.143397 3.453860 4.602187 4.921174 17 S 3.516974 3.516622 4.358860 4.997572 4.997990 18 O 4.214830 4.216611 4.663238 5.035291 5.034056 19 O 4.203249 4.204704 5.291700 6.101230 6.100389 6 7 8 9 10 6 C 0.000000 7 C 2.441654 0.000000 8 C 3.780719 2.941232 0.000000 9 H 3.923036 4.658732 2.637991 0.000000 10 H 3.393755 5.305140 4.573291 2.493065 0.000000 11 H 2.134090 4.573283 5.305149 4.305553 2.458019 12 H 1.090243 2.637981 4.658735 5.013146 4.305552 13 H 2.702861 1.080049 4.021227 5.614330 5.937575 14 H 3.453872 1.081200 2.701126 4.927009 6.005129 15 H 4.664380 4.021219 1.080040 2.438810 4.766143 16 H 4.222593 2.701089 1.081195 3.719159 5.562457 17 S 4.359709 3.499310 3.498993 4.816658 5.850426 18 O 4.660549 4.464419 4.468134 5.098146 5.712930 19 O 5.289748 3.789604 3.793136 5.671965 7.014315 11 12 13 14 15 11 H 0.000000 12 H 2.493066 0.000000 13 H 4.766131 2.438792 0.000000 14 H 5.562472 3.719155 1.799346 0.000000 15 H 5.937583 5.614327 5.101174 3.723469 0.000000 16 H 6.005100 4.926966 3.723440 2.083139 1.799355 17 S 5.851067 4.818045 4.074441 3.436126 4.073737 18 O 5.711150 5.093828 4.929936 4.640418 4.935521 19 O 7.013114 5.668764 4.321034 3.337385 4.326191 16 17 18 19 16 H 0.000000 17 S 3.436373 0.000000 18 O 4.643408 1.404715 0.000000 19 O 3.340715 1.406122 2.633202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4554959 0.5834798 0.5620658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0559407282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000377 0.000001 -0.000481 Rot= 1.000000 0.000001 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) = -0.128751095815E-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=6.51D-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=2.82D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.49D-09 Max=5.90D-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 0.000137266 -0.000003829 -0.000170930 2 6 0.000137852 0.000004330 -0.000171991 3 6 0.000069447 -0.000005885 -0.000073993 4 6 -0.000006850 0.000003775 0.000012733 5 6 -0.000007014 -0.000003678 0.000013001 6 6 0.000068780 0.000006012 -0.000073300 7 6 0.000202813 0.000005669 -0.000249854 8 6 0.000205392 -0.000005478 -0.000252586 9 1 0.000006064 -0.000000627 -0.000006892 10 1 -0.000007648 -0.000000861 0.000005383 11 1 -0.000007658 0.000000865 0.000005403 12 1 0.000005969 0.000000633 -0.000006806 13 1 0.000016992 0.000000390 -0.000021772 14 1 0.000022774 0.000000028 -0.000025200 15 1 0.000017311 -0.000000384 -0.000022118 16 1 0.000023050 0.000000000 -0.000025451 17 16 -0.000373858 0.000016220 0.000645653 18 8 -0.000562292 -0.000009720 0.000339942 19 8 0.000051611 -0.000007459 0.000078777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645653 RMS 0.000152700 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 = 0.008888838 at pt 143 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 11.97510 # 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 0.895833 -0.743450 -0.956654 2 6 0 0.896458 0.744621 -0.956348 3 6 0 1.943048 1.416408 -0.166617 4 6 0 2.868170 0.728602 0.529570 5 6 0 2.867745 -0.729709 0.529024 6 6 0 1.942146 -1.416445 -0.167583 7 6 0 -0.009074 -1.469459 -1.634441 8 6 0 -0.007556 1.471664 -1.634223 9 1 0 1.932104 2.506547 -0.176190 10 1 0 3.640948 1.228003 1.112445 11 1 0 3.640280 -1.230003 1.111454 12 1 0 1.930532 -2.506575 -0.177942 13 1 0 -0.017857 -2.549411 -1.644319 14 1 0 -0.798147 -1.039783 -2.235881 15 1 0 -0.015422 2.551617 -1.643679 16 1 0 -0.796690 1.042856 -2.236193 17 16 0 -2.074271 0.002441 0.806980 18 8 0 -1.847481 -0.004410 2.193306 19 8 0 -3.156153 -0.002348 -0.091212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527015 1.473202 0.000000 4 C 2.875050 2.468979 1.346701 0.000000 5 C 2.468981 2.875057 2.438195 1.458311 0.000000 6 C 1.473203 2.527018 2.832853 2.438189 1.346700 7 C 1.343630 2.486352 3.780677 4.218169 3.674765 8 C 2.486351 1.343632 2.441675 3.674771 4.218179 9 H 3.499351 2.187600 1.090236 2.129649 3.441817 10 H 3.962759 3.470705 2.134095 1.089189 2.184230 11 H 3.470705 3.962765 3.393752 2.184234 1.089188 12 H 2.187603 3.499357 3.923019 3.441817 2.129653 13 H 2.137571 3.487108 4.664383 4.878557 4.044927 14 H 2.143315 2.773623 4.222425 4.921055 4.602131 15 H 3.487098 2.137565 2.702964 4.044935 4.878564 16 H 2.773579 2.143291 3.453817 4.602108 4.921026 17 S 3.533876 3.533466 4.368758 5.003198 5.003680 18 O 4.241957 4.243886 4.685731 5.053977 5.052647 19 O 4.209135 4.210710 5.293431 6.100174 6.099270 6 7 8 9 10 6 C 0.000000 7 C 2.441668 0.000000 8 C 3.780680 2.941124 0.000000 9 H 3.923014 4.658679 2.638015 0.000000 10 H 3.393745 5.305125 4.573308 2.493072 0.000000 11 H 2.134093 4.573299 5.305135 4.305543 2.458006 12 H 1.090241 2.638005 4.658683 5.013122 4.305542 13 H 2.702957 1.080033 4.021101 5.614309 5.937631 14 H 3.453829 1.081197 2.700813 4.926768 6.004973 15 H 4.664381 4.021092 1.080023 2.438937 4.766259 16 H 4.222384 2.700773 1.081192 3.719183 5.562400 17 S 4.369738 3.520236 3.519858 4.825786 5.853123 18 O 4.682831 4.491965 4.496009 5.119051 5.727998 19 O 5.291328 3.799747 3.803585 5.673812 7.011644 11 12 13 14 15 11 H 0.000000 12 H 2.493073 0.000000 13 H 4.766245 2.438917 0.000000 14 H 5.562415 3.719177 1.799382 0.000000 15 H 5.937640 5.614306 5.101029 3.723105 0.000000 16 H 6.004942 4.926723 3.723074 2.082639 1.799392 17 S 5.853863 4.827388 4.092634 3.460307 4.091808 18 O 5.726081 5.114394 4.954989 4.668061 4.961066 19 O 7.010353 5.670365 4.329962 3.352025 4.335561 16 17 18 19 16 H 0.000000 17 S 3.460575 0.000000 18 O 4.671337 1.404771 0.000000 19 O 3.355662 1.406144 2.632803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4485876 0.5815509 0.5592407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7951151668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000376 0.000001 -0.000478 Rot= 1.000000 0.000001 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) = -0.129409276775E-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=6.52D-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=2.83D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=6.18D-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 0.000130066 -0.000003684 -0.000161157 2 6 0.000130687 0.000004196 -0.000162292 3 6 0.000066707 -0.000005659 -0.000071090 4 6 -0.000005021 0.000003644 0.000009331 5 6 -0.000005194 -0.000003535 0.000009625 6 6 0.000065998 0.000005784 -0.000070348 7 6 0.000191359 0.000005389 -0.000234185 8 6 0.000194102 -0.000005228 -0.000237071 9 1 0.000005819 -0.000000604 -0.000006607 10 1 -0.000007099 -0.000000825 0.000004721 11 1 -0.000007109 0.000000831 0.000004745 12 1 0.000005718 0.000000610 -0.000006514 13 1 0.000016013 0.000000371 -0.000020382 14 1 0.000021516 -0.000000003 -0.000023547 15 1 0.000016352 -0.000000367 -0.000020748 16 1 0.000021811 0.000000029 -0.000023813 17 16 -0.000356807 0.000017162 0.000617198 18 8 -0.000543217 -0.000010270 0.000318681 19 8 0.000058300 -0.000007842 0.000073454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617198 RMS 0.000145623 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 = 0.009579929 at pt 143 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 12.21951 # 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 0.901178 -0.743430 -0.963218 2 6 0 0.901838 0.744613 -0.962954 3 6 0 1.945702 1.416402 -0.169616 4 6 0 2.868204 0.728603 0.530048 5 6 0 2.867768 -0.729707 0.529514 6 6 0 1.944770 -1.416432 -0.170548 7 6 0 -0.001399 -1.469398 -1.644126 8 6 0 0.000229 1.471619 -1.644042 9 1 0 1.934960 2.506538 -0.179458 10 1 0 3.638894 1.227996 1.115678 11 1 0 3.638215 -1.229998 1.114696 12 1 0 1.933339 -2.506559 -0.181158 13 1 0 -0.010159 -2.549333 -1.654214 14 1 0 -0.788688 -1.039534 -2.247761 15 1 0 -0.007560 2.551554 -1.653771 16 1 0 -0.787103 1.042623 -2.248229 17 16 0 -2.079554 0.002724 0.816219 18 8 0 -1.864031 -0.004750 2.204395 19 8 0 -3.154970 -0.002605 -0.089739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526997 1.473207 0.000000 4 C 2.875051 2.468989 1.346702 0.000000 5 C 2.468991 2.875058 2.438190 1.458310 0.000000 6 C 1.473207 2.527000 2.832834 2.438184 1.346701 7 C 1.343618 2.486298 3.780638 4.218159 3.674775 8 C 2.486297 1.343620 2.441689 3.674781 4.218170 9 H 3.499326 2.187598 1.090234 2.129647 3.441810 10 H 3.962755 3.470713 2.134099 1.089183 2.184222 11 H 3.470713 3.962761 3.393743 2.184227 1.089182 12 H 2.187601 3.499332 3.922998 3.441811 2.129652 13 H 2.137591 3.487070 4.664384 4.878610 4.045018 14 H 2.143216 2.773407 4.222227 4.920914 4.602056 15 H 3.487060 2.137584 2.703057 4.045026 4.878618 16 H 2.773361 2.143190 3.453776 4.602032 4.920883 17 S 3.550761 3.550290 4.378704 5.008902 5.009457 18 O 4.269168 4.271262 4.708468 5.072996 5.071559 19 O 4.214750 4.216460 5.294981 6.098969 6.097993 6 7 8 9 10 6 C 0.000000 7 C 2.441682 0.000000 8 C 3.780642 2.941018 0.000000 9 H 3.922992 4.658628 2.638039 0.000000 10 H 3.393735 5.305110 4.573324 2.493079 0.000000 11 H 2.134097 4.573314 5.305121 4.305533 2.457994 12 H 1.090239 2.638027 4.658631 5.013098 4.305532 13 H 2.703049 1.080017 4.020978 5.614288 5.937685 14 H 3.453789 1.081195 2.700510 4.926537 6.004823 15 H 4.664381 4.020968 1.080007 2.439059 4.766370 16 H 4.222183 2.700467 1.081190 3.719205 5.562345 17 S 4.379829 3.541070 3.540626 4.834954 5.855905 18 O 4.705334 4.519481 4.523892 5.140200 5.743444 19 O 5.292710 3.809543 3.813722 5.675494 7.008851 11 12 13 14 15 11 H 0.000000 12 H 2.493081 0.000000 13 H 4.766355 2.439038 0.000000 14 H 5.562362 3.719199 1.799417 0.000000 15 H 5.937695 5.614284 5.100887 3.722754 0.000000 16 H 6.004790 4.926487 3.722720 2.082157 1.799428 17 S 5.856755 4.836795 4.110771 3.484339 4.109811 18 O 5.741375 5.135166 4.980021 4.695619 4.986645 19 O 7.007462 5.671775 4.338576 3.366240 4.344665 16 17 18 19 16 H 0.000000 17 S 3.484632 0.000000 18 O 4.699215 1.404827 0.000000 19 O 3.370219 1.406168 2.632409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4418764 0.5796020 0.5564333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5372453469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000376 0.000001 -0.000475 Rot= 1.000000 0.000001 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) = -0.130034625037E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-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=1.05D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.84D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.25D-09 Max=5.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122847 -0.000003524 -0.000151420 2 6 0.000123497 0.000004051 -0.000152631 3 6 0.000063971 -0.000005417 -0.000068164 4 6 -0.000003140 0.000003505 0.000006045 5 6 -0.000003324 -0.000003381 0.000006366 6 6 0.000063213 0.000005542 -0.000067369 7 6 0.000179853 0.000005097 -0.000218640 8 6 0.000182778 -0.000004964 -0.000221693 9 1 0.000005575 -0.000000579 -0.000006321 10 1 -0.000006537 -0.000000788 0.000004080 11 1 -0.000006549 0.000000796 0.000004108 12 1 0.000005467 0.000000585 -0.000006220 13 1 0.000015031 0.000000351 -0.000019007 14 1 0.000020240 -0.000000030 -0.000021913 15 1 0.000015392 -0.000000350 -0.000019396 16 1 0.000020555 0.000000053 -0.000022194 17 16 -0.000339928 0.000018144 0.000588749 18 8 -0.000523925 -0.000010848 0.000297295 19 8 0.000064985 -0.000008241 0.000068325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588749 RMS 0.000138573 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 = 0.010383022 at pt 191 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 12.46392 # 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 0.906494 -0.743410 -0.969713 2 6 0 0.907195 0.744606 -0.969497 3 6 0 1.948386 1.416396 -0.172647 4 6 0 2.868316 0.728604 0.530404 5 6 0 2.867869 -0.729705 0.529882 6 6 0 1.947420 -1.416418 -0.173542 7 6 0 0.006196 -1.469339 -1.653651 8 6 0 0.007947 1.471575 -1.653716 9 1 0 1.937845 2.506530 -0.182754 10 1 0 3.636960 1.227989 1.118714 11 1 0 3.636269 -1.229992 1.117742 12 1 0 1.936169 -2.506544 -0.184396 13 1 0 -0.002549 -2.549257 -1.663929 14 1 0 -0.779345 -1.039294 -2.259430 15 1 0 0.000234 2.551493 -1.663708 16 1 0 -0.777616 1.042398 -2.260070 17 16 0 -2.084829 0.003041 0.825483 18 8 0 -1.880842 -0.005130 2.215455 19 8 0 -3.153542 -0.002891 -0.088406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488016 0.000000 3 C 2.526978 1.473211 0.000000 4 C 2.875051 2.468998 1.346703 0.000000 5 C 2.469000 2.875060 2.438185 1.458309 0.000000 6 C 1.473212 2.526982 2.832815 2.438178 1.346702 7 C 1.343607 2.486246 3.780601 4.218149 3.674785 8 C 2.486244 1.343610 2.441703 3.674792 4.218161 9 H 3.499300 2.187597 1.090231 2.129645 3.441803 10 H 3.962750 3.470720 2.134102 1.089178 2.184214 11 H 3.470720 3.962757 3.393733 2.184220 1.089177 12 H 2.187600 3.499306 3.922977 3.441804 2.129651 13 H 2.137610 3.487034 4.664384 4.878661 4.045105 14 H 2.143121 2.773200 4.222036 4.920778 4.601985 15 H 3.487022 2.137603 2.703147 4.045114 4.878670 16 H 2.773150 2.143093 3.453736 4.601959 4.920746 17 S 3.567623 3.567083 4.388697 5.014694 5.015328 18 O 4.296463 4.298741 4.731464 5.092373 5.090817 19 O 4.220067 4.221925 5.296333 6.097604 6.096550 6 7 8 9 10 6 C 0.000000 7 C 2.441695 0.000000 8 C 3.780605 2.940915 0.000000 9 H 3.922971 4.658577 2.638061 0.000000 10 H 3.393724 5.305095 4.573340 2.493086 0.000000 11 H 2.134100 4.573329 5.305107 4.305523 2.457981 12 H 1.090238 2.638049 4.658581 5.013074 4.305522 13 H 2.703138 1.080003 4.020859 5.614267 5.937737 14 H 3.453751 1.081194 2.700218 4.926313 6.004679 15 H 4.664380 4.020849 1.079991 2.439177 4.766478 16 H 4.221989 2.700172 1.081188 3.719227 5.562293 17 S 4.389983 3.561797 3.561282 4.844162 5.858784 18 O 4.728068 4.546955 4.551775 5.161609 5.759302 19 O 5.293875 3.818953 3.823513 5.676998 7.005934 11 12 13 14 15 11 H 0.000000 12 H 2.493088 0.000000 13 H 4.766461 2.439154 0.000000 14 H 5.562310 3.719221 1.799451 0.000000 15 H 5.937747 5.614263 5.100751 3.722415 0.000000 16 H 6.004644 4.926260 3.722378 2.081692 1.799462 17 S 5.859757 4.846267 4.128837 3.508196 4.127732 18 O 5.757063 5.156155 5.005017 4.723069 5.012252 19 O 7.004434 5.672975 4.346839 3.379983 4.353476 16 17 18 19 16 H 0.000000 17 S 3.508519 0.000000 18 O 4.727023 1.404884 0.000000 19 O 3.384342 1.406192 2.632023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4353672 0.5776329 0.5536445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2824597688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000375 0.000001 -0.000472 Rot= 1.000000 0.000001 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130627319887E-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=6.54D-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=1.08D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.86D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.11D-09 Max=5.53D-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 0.000115626 -0.000003351 -0.000141730 2 6 0.000116315 0.000003897 -0.000143027 3 6 0.000061245 -0.000005158 -0.000065236 4 6 -0.000001207 0.000003352 0.000002881 5 6 -0.000001399 -0.000003213 0.000003231 6 6 0.000060432 0.000005283 -0.000064379 7 6 0.000168338 0.000004791 -0.000203262 8 6 0.000171458 -0.000004689 -0.000206499 9 1 0.000005331 -0.000000553 -0.000006033 10 1 -0.000005964 -0.000000748 0.000003466 11 1 -0.000005977 0.000000758 0.000003495 12 1 0.000005217 0.000000558 -0.000005926 13 1 0.000014053 0.000000330 -0.000017653 14 1 0.000018950 -0.000000053 -0.000020302 15 1 0.000014438 -0.000000332 -0.000018065 16 1 0.000019286 0.000000075 -0.000020598 17 16 -0.000323310 0.000019166 0.000560377 18 8 -0.000504468 -0.000011461 0.000275809 19 8 0.000071636 -0.000008652 0.000063453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560377 RMS 0.000131575 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 = 0.011322207 at pt 191 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 12.70832 # 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 0.911777 -0.743390 -0.976132 2 6 0 0.912524 0.744599 -0.975970 3 6 0 1.951102 1.416391 -0.175712 4 6 0 2.868516 0.728605 0.530628 5 6 0 2.868056 -0.729703 0.530120 6 6 0 1.950098 -1.416405 -0.176565 7 6 0 0.013696 -1.469281 -1.662999 8 6 0 0.015586 1.471534 -1.663231 9 1 0 1.940762 2.506522 -0.186080 10 1 0 3.635162 1.227983 1.121535 11 1 0 3.634458 -1.229985 1.120576 12 1 0 1.939024 -2.506528 -0.187655 13 1 0 0.004960 -2.549184 -1.673451 14 1 0 -0.770137 -1.039062 -2.270861 15 1 0 0.007950 2.551434 -1.673480 16 1 0 -0.768246 1.042182 -2.271696 17 16 0 -2.090096 0.003396 0.834772 18 8 0 -1.897931 -0.005555 2.226480 19 8 0 -3.151848 -0.003208 -0.087228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487989 0.000000 3 C 2.526960 1.473215 0.000000 4 C 2.875052 2.469008 1.346705 0.000000 5 C 2.469009 2.875061 2.438180 1.458308 0.000000 6 C 1.473216 2.526964 2.832796 2.438172 1.346703 7 C 1.343597 2.486194 3.780564 4.218139 3.674794 8 C 2.486193 1.343600 2.441716 3.674802 4.218153 9 H 3.499274 2.187595 1.090229 2.129644 3.441797 10 H 3.962744 3.470727 2.134105 1.089172 2.184206 11 H 3.470727 3.962753 3.393723 2.184212 1.089171 12 H 2.187598 3.499281 3.922956 3.441798 2.129650 13 H 2.137630 3.486998 4.664384 4.878710 4.045189 14 H 2.143031 2.773001 4.221853 4.920648 4.601917 15 H 3.486985 2.137622 2.703233 4.045199 4.878721 16 H 2.772947 2.143000 3.453699 4.601889 4.920614 17 S 3.584453 3.583838 4.398741 5.020584 5.021306 18 O 4.323839 4.326323 4.754736 5.112135 5.110446 19 O 4.225053 4.227079 5.297471 6.096071 6.094929 6 7 8 9 10 6 C 0.000000 7 C 2.441707 0.000000 8 C 3.780569 2.940815 0.000000 9 H 3.922949 4.658527 2.638082 0.000000 10 H 3.393713 5.305080 4.573354 2.493093 0.000000 11 H 2.134103 4.573343 5.305094 4.305513 2.457969 12 H 1.090236 2.638069 4.658531 5.013050 4.305512 13 H 2.703224 1.079989 4.020744 5.614246 5.937786 14 H 3.453714 1.081194 2.699938 4.926098 6.004540 15 H 4.664380 4.020733 1.079976 2.439290 4.766581 16 H 4.221802 2.699887 1.081187 3.719248 5.562243 17 S 4.400205 3.582398 3.581807 4.853411 5.861777 18 O 4.751047 4.574370 4.579649 5.183294 5.775607 19 O 5.294805 3.827936 3.832921 5.678309 7.002888 11 12 13 14 15 11 H 0.000000 12 H 2.493095 0.000000 13 H 4.766563 2.439265 0.000000 14 H 5.562261 3.719242 1.799484 0.000000 15 H 5.937797 5.614241 5.100619 3.722089 0.000000 16 H 6.004503 4.926041 3.722049 2.081244 1.799496 17 S 5.862886 4.855809 4.146819 3.531851 4.145554 18 O 5.773178 5.177368 5.029961 4.750383 5.037882 19 O 7.001266 5.673947 4.354714 3.393199 4.361962 16 17 18 19 16 H 0.000000 17 S 3.532210 0.000000 18 O 4.754738 1.404941 0.000000 19 O 3.397985 1.406217 2.631645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4290659 0.5756436 0.5508754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0309017318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000374 0.000001 -0.000468 Rot= 1.000000 0.000001 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131187653794E-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=6.55D-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=1.11D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.87D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-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 0.000108447 -0.000003158 -0.000132133 2 6 0.000109176 0.000003731 -0.000133521 3 6 0.000058538 -0.000004878 -0.000062305 4 6 0.000000778 0.000003178 -0.000000153 5 6 0.000000574 -0.000003023 0.000000231 6 6 0.000057667 0.000005004 -0.000061381 7 6 0.000156851 0.000004468 -0.000188093 8 6 0.000160184 -0.000004394 -0.000191530 9 1 0.000005092 -0.000000526 -0.000005748 10 1 -0.000005379 -0.000000704 0.000002875 11 1 -0.000005393 0.000000716 0.000002906 12 1 0.000004969 0.000000530 -0.000005633 13 1 0.000013076 0.000000308 -0.000016314 14 1 0.000017653 -0.000000070 -0.000018726 15 1 0.000013488 -0.000000314 -0.000016752 16 1 0.000018012 0.000000090 -0.000019038 17 16 -0.000307042 0.000020237 0.000532170 18 8 -0.000484910 -0.000012111 0.000254239 19 8 0.000078221 -0.000009083 0.000058905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532170 RMS 0.000124657 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 = 0.012426875 at pt 191 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 12.95273 # 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 0.917021 -0.743370 -0.982465 2 6 0 0.917819 0.744592 -0.982364 3 6 0 1.953855 1.416386 -0.178813 4 6 0 2.868816 0.728607 0.530710 5 6 0 2.868341 -0.729700 0.530219 6 6 0 1.952807 -1.416391 -0.179617 7 6 0 0.021089 -1.469224 -1.672152 8 6 0 0.023135 1.471494 -1.672574 9 1 0 1.943715 2.506514 -0.189438 10 1 0 3.633520 1.227977 1.124125 11 1 0 3.632800 -1.229979 1.123180 12 1 0 1.941906 -2.506512 -0.190936 13 1 0 0.012353 -2.549112 -1.682762 14 1 0 -0.761085 -1.038838 -2.282031 15 1 0 0.015577 2.551378 -1.683071 16 1 0 -0.759011 1.041974 -2.283085 17 16 0 -2.095353 0.003793 0.844085 18 8 0 -1.915317 -0.006032 2.237465 19 8 0 -3.149867 -0.003562 -0.086218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487962 0.000000 3 C 2.526941 1.473219 0.000000 4 C 2.875051 2.469016 1.346706 0.000000 5 C 2.469018 2.875062 2.438175 1.458307 0.000000 6 C 1.473220 2.526945 2.832777 2.438165 1.346704 7 C 1.343587 2.486144 3.780529 4.218129 3.674803 8 C 2.486143 1.343590 2.441729 3.674812 4.218145 9 H 3.499248 2.187593 1.090226 2.129643 3.441790 10 H 3.962738 3.470734 2.134108 1.089166 2.184198 11 H 3.470733 3.962748 3.393713 2.184205 1.089165 12 H 2.187596 3.499256 3.922935 3.441791 2.129649 13 H 2.137649 3.486963 4.664383 4.878758 4.045270 14 H 2.142945 2.772810 4.221677 4.920524 4.601853 15 H 3.486949 2.137640 2.703317 4.045281 4.878769 16 H 2.772751 2.142911 3.453663 4.601823 4.920487 17 S 3.601241 3.600542 4.408836 5.026583 5.027404 18 O 4.351293 4.354009 4.778301 5.132312 5.130474 19 O 4.229675 4.231889 5.298378 6.094360 6.093119 6 7 8 9 10 6 C 0.000000 7 C 2.441718 0.000000 8 C 3.780534 2.940720 0.000000 9 H 3.922927 4.658478 2.638102 0.000000 10 H 3.393702 5.305065 4.573369 2.493100 0.000000 11 H 2.134105 4.573355 5.305081 4.305503 2.457956 12 H 1.090234 2.638087 4.658483 5.013026 4.305502 13 H 2.703306 1.079975 4.020634 5.614225 5.937833 14 H 3.453680 1.081194 2.699668 4.925891 6.004406 15 H 4.664379 4.020621 1.079961 2.439399 4.766681 16 H 4.221622 2.699613 1.081187 3.719269 5.562194 17 S 4.410498 3.602854 3.602181 4.862700 5.864898 18 O 4.774283 4.601707 4.607503 5.205273 5.792399 19 O 5.295479 3.836446 3.841908 5.679411 6.999711 11 12 13 14 15 11 H 0.000000 12 H 2.493103 0.000000 13 H 4.766661 2.439371 0.000000 14 H 5.562214 3.719261 1.799516 0.000000 15 H 5.937846 5.614220 5.100491 3.721775 0.000000 16 H 6.004367 4.925829 3.721732 2.080813 1.799529 17 S 5.866160 4.865426 4.164698 3.555271 4.163260 18 O 5.789756 5.198817 5.054834 4.777529 5.063527 19 O 6.997951 5.674670 4.362157 3.405829 4.370092 16 17 18 19 16 H 0.000000 17 S 3.555674 0.000000 18 O 4.782335 1.404998 0.000000 19 O 3.411094 1.406242 2.631278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4229797 0.5736339 0.5481268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7827358281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000373 0.000001 -0.000464 Rot= 1.000000 0.000001 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131716038932E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.89D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-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 0.000101316 -0.000002955 -0.000122657 2 6 0.000102087 0.000003543 -0.000124150 3 6 0.000055887 -0.000004579 -0.000059374 4 6 0.000002804 0.000003010 -0.000003048 5 6 0.000002582 -0.000002835 -0.000002632 6 6 0.000054948 0.000004706 -0.000058384 7 6 0.000145437 0.000004146 -0.000173188 8 6 0.000149008 -0.000004096 -0.000176836 9 1 0.000004857 -0.000000492 -0.000005462 10 1 -0.000004784 -0.000000659 0.000002308 11 1 -0.000004797 0.000000673 0.000002346 12 1 0.000004724 0.000000499 -0.000005338 13 1 0.000012111 0.000000287 -0.000015007 14 1 0.000016352 -0.000000090 -0.000017174 15 1 0.000012553 -0.000000291 -0.000015473 16 1 0.000016734 0.000000104 -0.000017508 17 16 -0.000291206 0.000021366 0.000504172 18 8 -0.000465310 -0.000012806 0.000232658 19 8 0.000084697 -0.000009534 0.000054747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504172 RMS 0.000117845 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 = 0.013723360 at pt 191 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 13.19713 # 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 0.922218 -0.743349 -0.988703 2 6 0 0.923074 0.744586 -0.988672 3 6 0 1.956650 1.416382 -0.181951 4 6 0 2.869231 0.728609 0.530639 5 6 0 2.868739 -0.729696 0.530166 6 6 0 1.955552 -1.416376 -0.182699 7 6 0 0.028358 -1.469170 -1.681091 8 6 0 0.030583 1.471458 -1.681727 9 1 0 1.946707 2.506506 -0.192829 10 1 0 3.632054 1.227971 1.126464 11 1 0 3.631317 -1.229971 1.125537 12 1 0 1.944819 -2.506495 -0.194239 13 1 0 0.019615 -2.549043 -1.691840 14 1 0 -0.752213 -1.038622 -2.292909 15 1 0 0.023106 2.551326 -1.692469 16 1 0 -0.749932 1.041775 -2.294210 17 16 0 -2.100601 0.004241 0.853419 18 8 0 -1.933016 -0.006569 2.248401 19 8 0 -3.147575 -0.003958 -0.085391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487935 0.000000 3 C 2.526922 1.473223 0.000000 4 C 2.875051 2.469025 1.346707 0.000000 5 C 2.469027 2.875063 2.438169 1.458305 0.000000 6 C 1.473224 2.526927 2.832758 2.438159 1.346706 7 C 1.343578 2.486096 3.780494 4.218120 3.674812 8 C 2.486095 1.343581 2.441740 3.674821 4.218138 9 H 3.499222 2.187590 1.090224 2.129642 3.441783 10 H 3.962732 3.470739 2.134111 1.089160 2.184189 11 H 3.470739 3.962743 3.393703 2.184197 1.089159 12 H 2.187594 3.499230 3.922914 3.441784 2.129649 13 H 2.137668 3.486929 4.664382 4.878803 4.045348 14 H 2.142862 2.772626 4.221508 4.920405 4.601791 15 H 3.486914 2.137658 2.703397 4.045360 4.878816 16 H 2.772563 2.142826 3.453629 4.601759 4.920365 17 S 3.617975 3.617184 4.418984 5.032706 5.033636 18 O 4.378819 4.381796 4.802177 5.152938 5.150932 19 O 4.233897 4.236322 5.299038 6.092463 6.091112 6 7 8 9 10 6 C 0.000000 7 C 2.441729 0.000000 8 C 3.780500 2.940628 0.000000 9 H 3.922905 4.658431 2.638120 0.000000 10 H 3.393691 5.305050 4.573382 2.493107 0.000000 11 H 2.134108 4.573367 5.305067 4.305492 2.457943 12 H 1.090232 2.638104 4.658436 5.013001 4.305491 13 H 2.703385 1.079962 4.020528 5.614204 5.937877 14 H 3.453647 1.081196 2.699410 4.925692 6.004278 15 H 4.664377 4.020515 1.079947 2.439503 4.766777 16 H 4.221449 2.699351 1.081187 3.719288 5.562147 17 S 4.420868 3.623140 3.622380 4.872029 5.868169 18 O 4.797788 4.628941 4.635320 5.227563 5.809720 19 O 5.295876 3.844432 3.850432 5.680289 6.996400 11 12 13 14 15 11 H 0.000000 12 H 2.493110 0.000000 13 H 4.766755 2.439473 0.000000 14 H 5.562169 3.719280 1.799548 0.000000 15 H 5.937892 5.614198 5.100369 3.721475 0.000000 16 H 6.004236 4.925625 3.721428 2.080399 1.799561 17 S 5.869601 4.875121 4.182454 3.578420 4.180827 18 O 5.806836 5.220510 5.079611 4.804470 5.089175 19 O 6.994486 5.675122 4.369122 3.417810 4.377829 16 17 18 19 16 H 0.000000 17 S 3.578876 0.000000 18 O 4.809785 1.405054 0.000000 19 O 3.423614 1.406267 2.630921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4171170 0.5716038 0.5453998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5381466326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000372 0.000001 -0.000459 Rot= 1.000000 0.000001 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132213011080E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.16D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.91D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.57D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094286 -0.000002721 -0.000113331 2 6 0.000095108 0.000003352 -0.000114935 3 6 0.000053280 -0.000004258 -0.000056478 4 6 0.000004870 0.000002820 -0.000005797 5 6 0.000004637 -0.000002626 -0.000005341 6 6 0.000052269 0.000004389 -0.000055406 7 6 0.000134143 0.000003802 -0.000158584 8 6 0.000137965 -0.000003784 -0.000162469 9 1 0.000004627 -0.000000461 -0.000005180 10 1 -0.000004179 -0.000000609 0.000001775 11 1 -0.000004195 0.000000625 0.000001815 12 1 0.000004484 0.000000465 -0.000005046 13 1 0.000011156 0.000000261 -0.000013723 14 1 0.000015050 -0.000000099 -0.000015668 15 1 0.000011629 -0.000000272 -0.000014220 16 1 0.000015463 0.000000115 -0.000016021 17 16 -0.000275897 0.000022555 0.000476483 18 8 -0.000445736 -0.000013546 0.000211075 19 8 0.000091040 -0.000010008 0.000051051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476483 RMS 0.000111168 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 = 0.015253543 at pt 191 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 13.44154 # 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 0.927361 -0.743328 -0.994833 2 6 0 0.928284 0.744581 -0.994881 3 6 0 1.959490 1.416378 -0.185129 4 6 0 2.869775 0.728611 0.530401 5 6 0 2.869264 -0.729692 0.529950 6 6 0 1.958336 -1.416361 -0.185812 7 6 0 0.035486 -1.469116 -1.689791 8 6 0 0.037913 1.471425 -1.690672 9 1 0 1.949745 2.506499 -0.196256 10 1 0 3.630790 1.227966 1.128529 11 1 0 3.630033 -1.229964 1.127622 12 1 0 1.947764 -2.506477 -0.197563 13 1 0 0.026727 -2.548976 -1.700663 14 1 0 -0.743549 -1.038415 -2.303460 15 1 0 0.030521 2.551276 -1.701656 16 1 0 -0.741032 1.041585 -2.305043 17 16 0 -2.105838 0.004746 0.862773 18 8 0 -1.951051 -0.007177 2.259280 19 8 0 -3.144948 -0.004402 -0.084764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526903 1.473227 0.000000 4 C 2.875050 2.469034 1.346709 0.000000 5 C 2.469036 2.875064 2.438164 1.458303 0.000000 6 C 1.473227 2.526909 2.832740 2.438153 1.346707 7 C 1.343569 2.486050 3.780460 4.218110 3.674819 8 C 2.486048 1.343572 2.441751 3.674830 4.218130 9 H 3.499195 2.187588 1.090221 2.129641 3.441776 10 H 3.962726 3.470745 2.134113 1.089154 2.184180 11 H 3.470744 3.962738 3.393693 2.184188 1.089152 12 H 2.187592 3.499205 3.922893 3.441778 2.129649 13 H 2.137686 3.486897 4.664381 4.878846 4.045423 14 H 2.142784 2.772450 4.221346 4.920291 4.601732 15 H 3.486880 2.137676 2.703474 4.045436 4.878861 16 H 2.772381 2.142744 3.453596 4.601698 4.920248 17 S 3.634641 3.633749 4.429187 5.038966 5.040021 18 O 4.406407 4.409680 4.826383 5.174048 5.171851 19 O 4.237681 4.240343 5.299432 6.090372 6.088896 6 7 8 9 10 6 C 0.000000 7 C 2.441739 0.000000 8 C 3.780467 2.940542 0.000000 9 H 3.922883 4.658385 2.638136 0.000000 10 H 3.393679 5.305035 4.573394 2.493114 0.000000 11 H 2.134110 4.573377 5.305055 4.305482 2.457929 12 H 1.090231 2.638118 4.658391 5.012977 4.305481 13 H 2.703461 1.079949 4.020428 5.614184 5.937919 14 H 3.453615 1.081198 2.699164 4.925501 6.004155 15 H 4.664375 4.020413 1.079933 2.439602 4.766869 16 H 4.221282 2.699099 1.081189 3.719306 5.562102 17 S 4.431319 3.643230 3.642375 4.881400 5.871610 18 O 4.821574 4.656045 4.663085 5.250184 5.827617 19 O 5.295974 3.851839 3.858447 5.680929 6.992956 11 12 13 14 15 11 H 0.000000 12 H 2.493117 0.000000 13 H 4.766844 2.439569 0.000000 14 H 5.562125 3.719297 1.799578 0.000000 15 H 5.937935 5.614177 5.100253 3.721187 0.000000 16 H 6.004110 4.925428 3.721136 2.080002 1.799593 17 S 5.873233 4.884900 4.200063 3.601256 4.198230 18 O 5.824461 5.242455 5.104262 4.831159 5.114814 19 O 6.990869 5.675281 4.375557 3.429068 4.385138 16 17 18 19 16 H 0.000000 17 S 3.601776 0.000000 18 O 4.837054 1.405110 0.000000 19 O 3.435483 1.406292 2.630577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4114876 0.5695530 0.5426957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2973465766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000370 0.000001 -0.000453 Rot= 1.000000 0.000002 0.000044 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132679229828E-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=1.18D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.93D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.71D-09 Max=5.76D-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 0.000087385 -0.000002467 -0.000104188 2 6 0.000088265 0.000003152 -0.000105915 3 6 0.000050739 -0.000003916 -0.000053623 4 6 0.000006970 0.000002615 -0.000008391 5 6 0.000006725 -0.000002400 -0.000007888 6 6 0.000049651 0.000004047 -0.000052466 7 6 0.000123007 0.000003448 -0.000144327 8 6 0.000127103 -0.000003464 -0.000148474 9 1 0.000004402 -0.000000429 -0.000004900 10 1 -0.000003566 -0.000000556 0.000001276 11 1 -0.000003586 0.000000575 0.000001317 12 1 0.000004248 0.000000427 -0.000004756 13 1 0.000010216 0.000000233 -0.000012470 14 1 0.000013752 -0.000000101 -0.000014206 15 1 0.000010723 -0.000000255 -0.000013004 16 1 0.000014200 0.000000124 -0.000014578 17 16 -0.000261206 0.000023818 0.000449192 18 8 -0.000426244 -0.000014345 0.000189521 19 8 0.000097215 -0.000010505 0.000047881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449192 RMS 0.000104658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.017065298 at pt 191 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 13.68594 # 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 0.932443 -0.743306 -1.000843 2 6 0 0.933442 0.744577 -1.000981 3 6 0 1.962384 1.416375 -0.188348 4 6 0 2.870468 0.728614 0.529982 5 6 0 2.869933 -0.729688 0.529557 6 6 0 1.961164 -1.416345 -0.188957 7 6 0 0.042452 -1.469065 -1.698226 8 6 0 0.045112 1.471394 -1.699387 9 1 0 1.952834 2.506492 -0.199719 10 1 0 3.629755 1.227961 1.130296 11 1 0 3.628974 -1.229955 1.129413 12 1 0 1.950746 -2.506459 -0.200909 13 1 0 0.033666 -2.548911 -1.709201 14 1 0 -0.735125 -1.038215 -2.313645 15 1 0 0.037808 2.551230 -1.710611 16 1 0 -0.732336 1.041404 -2.315550 17 16 0 -2.111065 0.005317 0.872141 18 8 0 -1.969440 -0.007868 2.270088 19 8 0 -3.141959 -0.004902 -0.084352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487882 0.000000 3 C 2.526885 1.473230 0.000000 4 C 2.875050 2.469042 1.346710 0.000000 5 C 2.469044 2.875065 2.438158 1.458301 0.000000 6 C 1.473231 2.526891 2.832720 2.438146 1.346708 7 C 1.343560 2.486005 3.780428 4.218101 3.674827 8 C 2.486004 1.343564 2.441761 3.674839 4.218124 9 H 3.499169 2.187585 1.090219 2.129640 3.441769 10 H 3.962719 3.470750 2.134115 1.089148 2.184171 11 H 3.470750 3.962733 3.393682 2.184180 1.089146 12 H 2.187589 3.499179 3.922871 3.441771 2.129649 13 H 2.137705 3.486865 4.664380 4.878888 4.045494 14 H 2.142709 2.772282 4.221191 4.920182 4.601677 15 H 3.486847 2.137693 2.703548 4.045509 4.878904 16 H 2.772207 2.142665 3.453564 4.601639 4.920137 17 S 3.651224 3.650221 4.439448 5.045383 5.046577 18 O 4.434047 4.437656 4.850939 5.195678 5.193265 19 O 4.240984 4.243916 5.299544 6.088081 6.086465 6 7 8 9 10 6 C 0.000000 7 C 2.441747 0.000000 8 C 3.780436 2.940461 0.000000 9 H 3.922861 4.658341 2.638150 0.000000 10 H 3.393668 5.305020 4.573405 2.493120 0.000000 11 H 2.134112 4.573387 5.305042 4.305471 2.457916 12 H 1.090229 2.638131 4.658347 5.012952 4.305470 13 H 2.703534 1.079937 4.020333 5.614164 5.937959 14 H 3.453585 1.081201 2.698930 4.925318 6.004037 15 H 4.664374 4.020317 1.079919 2.439696 4.766957 16 H 4.221122 2.698859 1.081191 3.719323 5.562059 17 S 4.441858 3.663089 3.662135 4.890811 5.875246 18 O 4.845653 4.682982 4.690774 5.273157 5.846143 19 O 5.295751 3.858606 3.865904 5.681314 6.989381 11 12 13 14 15 11 H 0.000000 12 H 2.493125 0.000000 13 H 4.766930 2.439661 0.000000 14 H 5.562083 3.719314 1.799608 0.000000 15 H 5.937977 5.614156 5.100142 3.720913 0.000000 16 H 6.003988 4.925238 3.720857 2.079622 1.799624 17 S 5.877086 4.894770 4.217496 3.623728 4.215440 18 O 5.842677 5.264660 5.128749 4.857546 5.140427 19 O 6.987097 5.675123 4.381405 3.439526 4.391976 16 17 18 19 16 H 0.000000 17 S 3.624327 0.000000 18 O 4.864101 1.405165 0.000000 19 O 3.446635 1.406317 2.630247 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4061031 0.5674811 0.5400160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0605789539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000369 0.000001 -0.000447 Rot= 1.000000 0.000002 0.000041 0.000001 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) = -0.133115476920E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-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=2.01D-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=1.20D-07 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.95D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-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 0.000080645 -0.000002205 -0.000095262 2 6 0.000081580 0.000002921 -0.000097118 3 6 0.000048275 -0.000003550 -0.000050810 4 6 0.000009106 0.000002398 -0.000010825 5 6 0.000008837 -0.000002159 -0.000010278 6 6 0.000047097 0.000003689 -0.000049560 7 6 0.000112067 0.000003091 -0.000130458 8 6 0.000116473 -0.000003129 -0.000134894 9 1 0.000004189 -0.000000389 -0.000004629 10 1 -0.000002949 -0.000000500 0.000000807 11 1 -0.000002969 0.000000522 0.000000854 12 1 0.000004022 0.000000391 -0.000004473 13 1 0.000009294 0.000000210 -0.000011254 14 1 0.000012468 -0.000000104 -0.000012789 15 1 0.000009841 -0.000000230 -0.000011825 16 1 0.000012946 0.000000121 -0.000013188 17 16 -0.000247213 0.000025163 0.000422376 18 8 -0.000406906 -0.000015209 0.000168022 19 8 0.000103198 -0.000011031 0.000045304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422376 RMS 0.000098342 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 = 0.019217072 at pt 287 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 13.93034 # 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 0.937452 -0.743283 -1.006714 2 6 0 0.938540 0.744573 -1.006958 3 6 0 1.965337 1.416372 -0.191610 4 6 0 2.871328 0.728617 0.529366 5 6 0 2.870767 -0.729682 0.528971 6 6 0 1.964041 -1.416329 -0.192133 7 6 0 0.049232 -1.469015 -1.706364 8 6 0 0.052160 1.471368 -1.707846 9 1 0 1.955981 2.506487 -0.203223 10 1 0 3.628982 1.227956 1.131735 11 1 0 3.628173 -1.229946 1.130882 12 1 0 1.953771 -2.506440 -0.204276 13 1 0 0.040408 -2.548848 -1.717422 14 1 0 -0.726974 -1.038023 -2.323418 15 1 0 0.044951 2.551188 -1.719311 16 1 0 -0.723873 1.041232 -2.325694 17 16 0 -2.116280 0.005967 0.881517 18 8 0 -1.988203 -0.008655 2.280810 19 8 0 -3.138584 -0.005467 -0.084174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487856 0.000000 3 C 2.526866 1.473234 0.000000 4 C 2.875049 2.469051 1.346712 0.000000 5 C 2.469053 2.875066 2.438153 1.458299 0.000000 6 C 1.473234 2.526873 2.832701 2.438139 1.346710 7 C 1.343552 2.485963 3.780397 4.218092 3.674833 8 C 2.485961 1.343557 2.441771 3.674847 4.218118 9 H 3.499143 2.187582 1.090216 2.129640 3.441762 10 H 3.962711 3.470755 2.134117 1.089141 2.184161 11 H 3.470754 3.962727 3.393672 2.184172 1.089139 12 H 2.187587 3.499154 3.922850 3.441764 2.129649 13 H 2.137723 3.486836 4.664378 4.878928 4.045563 14 H 2.142638 2.772121 4.221043 4.920078 4.601624 15 H 3.486816 2.137710 2.703619 4.045579 4.878946 16 H 2.772040 2.142590 3.453534 4.601583 4.920029 17 S 3.667707 3.666580 4.449770 5.051977 5.053327 18 O 4.461721 4.465714 4.875864 5.217870 5.215209 19 O 4.243762 4.247002 5.299356 6.085585 6.083809 6 7 8 9 10 6 C 0.000000 7 C 2.441755 0.000000 8 C 3.780406 2.940384 0.000000 9 H 3.922839 4.658298 2.638162 0.000000 10 H 3.393655 5.305004 4.573415 2.493127 0.000000 11 H 2.134113 4.573394 5.305030 4.305460 2.457903 12 H 1.090228 2.638141 4.658305 5.012927 4.305459 13 H 2.703603 1.079925 4.020244 5.614145 5.937997 14 H 3.453557 1.081205 2.698707 4.925142 6.003924 15 H 4.664372 4.020225 1.079905 2.439786 4.767041 16 H 4.220968 2.698629 1.081194 3.719338 5.562017 17 S 4.452491 3.682682 3.681621 4.900263 5.879107 18 O 4.870034 4.709708 4.718361 5.296504 5.865351 19 O 5.295184 3.864665 3.872750 5.681433 6.985679 11 12 13 14 15 11 H 0.000000 12 H 2.493132 0.000000 13 H 4.767011 2.439747 0.000000 14 H 5.562043 3.719328 1.799638 0.000000 15 H 5.938017 5.614136 5.100038 3.720652 0.000000 16 H 6.003871 4.925055 3.720590 2.079259 1.799655 17 S 5.881191 4.904738 4.234722 3.645779 4.232420 18 O 5.861533 5.287130 5.153028 4.883566 5.165993 19 O 6.983173 5.674625 4.386601 3.449094 4.398301 16 17 18 19 16 H 0.000000 17 S 3.646475 0.000000 18 O 4.890877 1.405218 0.000000 19 O 3.456995 1.406341 2.629931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4009774 0.5653879 0.5373621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8281254542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000366 0.000001 -0.000439 Rot= 1.000000 0.000002 0.000039 0.000001 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) = -0.133522652791E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.22D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.97D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.80D-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 0.000074092 -0.000001919 -0.000086574 2 6 0.000075089 0.000002672 -0.000088577 3 6 0.000045908 -0.000003162 -0.000048062 4 6 0.000011267 0.000002167 -0.000013099 5 6 0.000010972 -0.000001899 -0.000012501 6 6 0.000044624 0.000003309 -0.000046712 7 6 0.000101361 0.000002724 -0.000117016 8 6 0.000106109 -0.000002783 -0.000121769 9 1 0.000003983 -0.000000348 -0.000004362 10 1 -0.000002328 -0.000000441 0.000000373 11 1 -0.000002350 0.000000466 0.000000426 12 1 0.000003801 0.000000353 -0.000004194 13 1 0.000008395 0.000000187 -0.000010075 14 1 0.000011197 -0.000000103 -0.000011420 15 1 0.000008981 -0.000000204 -0.000010685 16 1 0.000011711 0.000000114 -0.000011855 17 16 -0.000234019 0.000026611 0.000396123 18 8 -0.000387769 -0.000016150 0.000146597 19 8 0.000108977 -0.000011592 0.000043383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396123 RMS 0.000092254 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 = 0.021778913 at pt 287 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 14.17474 # 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 0.942379 -0.743259 -1.012429 2 6 0 0.943570 0.744572 -1.012794 3 6 0 1.968359 1.416371 -0.194919 4 6 0 2.872379 0.728621 0.528534 5 6 0 2.871787 -0.729675 0.528175 6 6 0 1.966975 -1.416311 -0.195341 7 6 0 0.055799 -1.468966 -1.714167 8 6 0 0.059037 1.471345 -1.716021 9 1 0 1.959196 2.506482 -0.206769 10 1 0 3.628504 1.227953 1.132816 11 1 0 3.627663 -1.229936 1.131996 12 1 0 1.956841 -2.506420 -0.207662 13 1 0 0.046924 -2.548786 -1.725287 14 1 0 -0.719139 -1.037838 -2.332728 15 1 0 0.051931 2.551149 -1.727730 16 1 0 -0.715678 1.041069 -2.335431 17 16 0 -2.121485 0.006708 0.890895 18 8 0 -2.007362 -0.009558 2.291428 19 8 0 -3.134793 -0.006107 -0.084249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526847 1.473237 0.000000 4 C 2.875047 2.469059 1.346713 0.000000 5 C 2.469061 2.875067 2.438147 1.458297 0.000000 6 C 1.473237 2.526856 2.832682 2.438131 1.346711 7 C 1.343545 2.485922 3.780367 4.218083 3.674839 8 C 2.485921 1.343550 2.441779 3.674855 4.218112 9 H 3.499116 2.187578 1.090213 2.129639 3.441755 10 H 3.962703 3.470760 2.134119 1.089134 2.184151 11 H 3.470759 3.962722 3.393661 2.184163 1.089132 12 H 2.187584 3.499129 3.922829 3.441756 2.129649 13 H 2.137741 3.486808 4.664377 4.878966 4.045629 14 H 2.142570 2.771968 4.220902 4.919979 4.601574 15 H 3.486786 2.137726 2.703687 4.045647 4.878986 16 H 2.771879 2.142517 3.453505 4.601529 4.919927 17 S 3.684068 3.682803 4.460153 5.058769 5.060296 18 O 4.489406 4.493840 4.901178 5.240665 5.237721 19 O 4.245969 4.249560 5.298854 6.082882 6.080923 6 7 8 9 10 6 C 0.000000 7 C 2.441761 0.000000 8 C 3.780377 2.940313 0.000000 9 H 3.922816 4.658256 2.638172 0.000000 10 H 3.393643 5.304989 4.573424 2.493134 0.000000 11 H 2.134115 4.573401 5.305018 4.305449 2.457889 12 H 1.090226 2.638149 4.658264 5.012902 4.305448 13 H 2.703670 1.079914 4.020160 5.614126 5.938032 14 H 3.453530 1.081211 2.698497 4.924975 6.003815 15 H 4.664369 4.020140 1.079891 2.439872 4.767121 16 H 4.220820 2.698411 1.081198 3.719352 5.561976 17 S 4.463227 3.701962 3.700789 4.909754 5.883226 18 O 4.894725 4.736169 4.745811 5.320246 5.885304 19 O 5.294247 3.869944 3.878930 5.681271 6.981858 11 12 13 14 15 11 H 0.000000 12 H 2.493139 0.000000 13 H 4.767088 2.439829 0.000000 14 H 5.562005 3.719342 1.799667 0.000000 15 H 5.938055 5.614116 5.099939 3.720403 0.000000 16 H 6.003759 4.924879 3.720336 2.078912 1.799685 17 S 5.885586 4.914813 4.251700 3.667342 4.249131 18 O 5.881081 5.309867 5.177043 4.909145 5.191487 19 O 6.979099 5.673759 4.391076 3.457675 4.404067 16 17 18 19 16 H 0.000000 17 S 3.668156 0.000000 18 O 4.917325 1.405270 0.000000 19 O 3.466485 1.406365 2.629630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3961264 0.5632731 0.5347361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6003124854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\Chelotropic Transition State IRC Calculation ex 3 jjr115.chk" B after Tr= 0.000364 0.000001 -0.000431 Rot= 1.000000 0.000002 0.000035 0.000001 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) = -0.133901771916E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=1.23D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.99D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.81D-09 Max=5.90D-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 0.000067743 -0.000001608 -0.000078150 2 6 0.000068826 0.000002418 -0.000080316 3 6 0.000043641 -0.000002755 -0.000045397 4 6 0.000013439 0.000001923 -0.000015209 5 6 0.000013123 -0.000001631 -0.000014557 6 6 0.000042251 0.000002912 -0.000043929 7 6 0.000090935 0.000002352 -0.000104020 8 6 0.000096050 -0.000002432 -0.000109142 9 1 0.000003787 -0.000000308 -0.000004103 10 1 -0.000001706 -0.000000379 -0.000000024 11 1 -0.000001731 0.000000407 0.000000032 12 1 0.000003590 0.000000310 -0.000003920 13 1 0.000007518 0.000000158 -0.000008934 14 1 0.000009945 -0.000000092 -0.000010109 15 1 0.000008153 -0.000000183 -0.000009593 16 1 0.000010499 0.000000107 -0.000010574 17 16 -0.000221698 0.000028175 0.000370493 18 8 -0.000368893 -0.000017181 0.000125272 19 8 0.000114529 -0.000012192 0.000042179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370493 RMS 0.000086424 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 = 0.024828886 at pt 287 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24439 NET REACTION COORDINATE UP TO THIS POINT = 14.41913 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001495 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 -14.41913 2 -0.01735 -14.17474 3 -0.01731 -13.93034 4 -0.01727 -13.68594 5 -0.01722 -13.44154 6 -0.01717 -13.19713 7 -0.01712 -12.95273 8 -0.01706 -12.70832 9 -0.01701 -12.46392 10 -0.01694 -12.21951 11 -0.01688 -11.97510 12 -0.01681 -11.73069 13 -0.01674 -11.48628 14 -0.01666 -11.24187 15 -0.01658 -10.99746 16 -0.01650 -10.75305 17 -0.01641 -10.50864 18 -0.01632 -10.26423 19 -0.01623 -10.01982 20 -0.01614 -9.77541 21 -0.01604 -9.53099 22 -0.01594 -9.28658 23 -0.01583 -9.04217 24 -0.01572 -8.79776 25 -0.01561 -8.55335 26 -0.01549 -8.30894 27 -0.01536 -8.06453 28 -0.01523 -7.82012 29 -0.01510 -7.57571 30 -0.01495 -7.33131 31 -0.01480 -7.08690 32 -0.01464 -6.84249 33 -0.01447 -6.59808 34 -0.01429 -6.35367 35 -0.01410 -6.10926 36 -0.01389 -5.86485 37 -0.01366 -5.62044 38 -0.01342 -5.37604 39 -0.01315 -5.13163 40 -0.01287 -4.88724 41 -0.01255 -4.64285 42 -0.01221 -4.39847 43 -0.01184 -4.15410 44 -0.01143 -3.90974 45 -0.01099 -3.66538 46 -0.01049 -3.42103 47 -0.00995 -3.17668 48 -0.00935 -2.93234 49 -0.00870 -2.68799 50 -0.00797 -2.44364 51 -0.00719 -2.19928 52 -0.00634 -1.95492 53 -0.00544 -1.71055 54 -0.00449 -1.46617 55 -0.00351 -1.22179 56 -0.00254 -0.97742 57 -0.00162 -0.73304 58 -0.00082 -0.48868 59 -0.00023 -0.24435 60 0.00000 0.00000 61 -0.00030 0.24436 62 -0.00137 0.48868 63 -0.00340 0.73305 64 -0.00648 0.97743 65 -0.01053 1.22181 66 -0.01537 1.46620 67 -0.02078 1.71057 68 -0.02656 1.95495 69 -0.03253 2.19933 70 -0.03855 2.44371 71 -0.04450 2.68809 72 -0.05025 2.93246 73 -0.05573 3.17684 74 -0.06084 3.42120 75 -0.06550 3.66555 76 -0.06965 3.90986 77 -0.07325 4.15410 78 -0.07630 4.39822 79 -0.07883 4.64220 80 -0.08092 4.88608 81 -0.08266 5.13002 82 -0.08413 5.37410 83 -0.08539 5.61826 84 -0.08646 5.86240 85 -0.08739 6.10649 86 -0.08820 6.35054 87 -0.08894 6.59462 88 -0.08961 6.83878 89 -0.09024 7.08302 90 -0.09085 7.32734 91 -0.09144 7.57170 92 -0.09200 7.81608 93 -0.09255 8.06047 94 -0.09309 8.30488 95 -0.09361 8.54928 96 -0.09412 8.79369 97 -0.09461 9.03810 98 -0.09509 9.28251 99 -0.09555 9.52692 100 -0.09600 9.77132 101 -0.09644 10.01573 102 -0.09686 10.26014 103 -0.09728 10.50455 104 -0.09768 10.74896 105 -0.09806 10.99337 106 -0.09844 11.23778 107 -0.09880 11.48219 108 -0.09915 11.72660 109 -0.09949 11.97101 110 -0.09982 12.21542 111 -0.10014 12.45983 112 -0.10045 12.70424 113 -0.10074 12.94865 114 -0.10103 13.19306 115 -0.10130 13.43747 116 -0.10156 13.68188 117 -0.10182 13.92629 118 -0.10206 14.17070 119 -0.10230 14.41512 120 -0.10252 14.65953 121 -0.10274 14.90394 122 -0.10294 15.14835 123 -0.10314 15.39275 124 -0.10333 15.63716 125 -0.10351 15.88157 126 -0.10368 16.12598 127 -0.10385 16.37039 128 -0.10400 16.61480 129 -0.10415 16.85921 130 -0.10429 17.10362 131 -0.10442 17.34803 132 -0.10455 17.59244 133 -0.10467 17.83685 134 -0.10478 18.08126 135 -0.10488 18.32567 136 -0.10498 18.57008 137 -0.10507 18.81449 138 -0.10515 19.05890 139 -0.10523 19.30332 140 -0.10529 19.54773 141 -0.10536 19.79214 142 -0.10541 20.03655 143 -0.10546 20.28096 144 -0.10551 20.52538 145 -0.10555 20.76979 -------------------------------------------------------------------------- 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 0.942379 -0.743259 -1.012429 2 6 0 0.943570 0.744572 -1.012794 3 6 0 1.968359 1.416371 -0.194919 4 6 0 2.872379 0.728621 0.528534 5 6 0 2.871787 -0.729675 0.528175 6 6 0 1.966975 -1.416311 -0.195341 7 6 0 0.055799 -1.468966 -1.714167 8 6 0 0.059037 1.471345 -1.716021 9 1 0 1.959196 2.506482 -0.206769 10 1 0 3.628504 1.227953 1.132816 11 1 0 3.627663 -1.229936 1.131996 12 1 0 1.956841 -2.506420 -0.207662 13 1 0 0.046924 -2.548786 -1.725287 14 1 0 -0.719139 -1.037838 -2.332728 15 1 0 0.051931 2.551149 -1.727730 16 1 0 -0.715678 1.041069 -2.335431 17 16 0 -2.121485 0.006708 0.890895 18 8 0 -2.007362 -0.009558 2.291428 19 8 0 -3.134793 -0.006107 -0.084249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526847 1.473237 0.000000 4 C 2.875047 2.469059 1.346713 0.000000 5 C 2.469061 2.875067 2.438147 1.458297 0.000000 6 C 1.473237 2.526856 2.832682 2.438131 1.346711 7 C 1.343545 2.485922 3.780367 4.218083 3.674839 8 C 2.485921 1.343550 2.441779 3.674855 4.218112 9 H 3.499116 2.187578 1.090213 2.129639 3.441755 10 H 3.962703 3.470760 2.134119 1.089134 2.184151 11 H 3.470759 3.962722 3.393661 2.184163 1.089132 12 H 2.187584 3.499129 3.922829 3.441756 2.129649 13 H 2.137741 3.486808 4.664377 4.878966 4.045629 14 H 2.142570 2.771968 4.220902 4.919979 4.601574 15 H 3.486786 2.137726 2.703687 4.045647 4.878986 16 H 2.771879 2.142517 3.453505 4.601529 4.919927 17 S 3.684068 3.682803 4.460153 5.058769 5.060296 18 O 4.489406 4.493840 4.901178 5.240665 5.237721 19 O 4.245969 4.249560 5.298854 6.082882 6.080923 6 7 8 9 10 6 C 0.000000 7 C 2.441761 0.000000 8 C 3.780377 2.940313 0.000000 9 H 3.922816 4.658256 2.638172 0.000000 10 H 3.393643 5.304989 4.573424 2.493134 0.000000 11 H 2.134115 4.573401 5.305018 4.305449 2.457889 12 H 1.090226 2.638149 4.658264 5.012902 4.305448 13 H 2.703670 1.079914 4.020160 5.614126 5.938032 14 H 3.453530 1.081211 2.698497 4.924975 6.003815 15 H 4.664369 4.020140 1.079891 2.439872 4.767121 16 H 4.220820 2.698411 1.081198 3.719352 5.561976 17 S 4.463227 3.701962 3.700789 4.909754 5.883226 18 O 4.894725 4.736169 4.745811 5.320246 5.885304 19 O 5.294247 3.869944 3.878930 5.681271 6.981858 11 12 13 14 15 11 H 0.000000 12 H 2.493139 0.000000 13 H 4.767088 2.439829 0.000000 14 H 5.562005 3.719342 1.799667 0.000000 15 H 5.938055 5.614116 5.099939 3.720403 0.000000 16 H 6.003759 4.924879 3.720336 2.078912 1.799685 17 S 5.885586 4.914813 4.251700 3.667342 4.249131 18 O 5.881081 5.309867 5.177043 4.909145 5.191487 19 O 6.979099 5.673759 4.391076 3.457675 4.404067 16 17 18 19 16 H 0.000000 17 S 3.668156 0.000000 18 O 4.917325 1.405270 0.000000 19 O 3.466485 1.406365 2.629630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3961264 0.5632731 0.5347361 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09414 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63251 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53174 -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 -0.35285 -0.32380 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03362 0.03434 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20737 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22368 0.23563 0.30593 0.31318 Alpha virt. eigenvalues -- 0.31588 0.32845 0.35398 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18904 -1.12186 -1.09414 -1.01718 -0.99465 1 1 C 1S 0.00108 0.00950 0.39487 -0.29800 0.30603 2 1PX -0.00118 -0.00198 0.03838 0.14469 0.00063 3 1PY 0.00020 0.00093 0.04476 -0.01643 -0.20502 4 1PZ 0.00018 -0.00096 0.03215 0.11368 0.00194 5 2 C 1S 0.00104 0.00951 0.39492 -0.29806 -0.30592 6 1PX -0.00115 -0.00199 0.03831 0.14465 -0.00098 7 1PY -0.00022 -0.00093 -0.04478 0.01621 -0.20504 8 1PZ 0.00017 -0.00096 0.03218 0.11378 -0.00182 9 3 C 1S 0.00000 0.00420 0.34883 0.14056 -0.37624 10 1PX -0.00023 -0.00097 -0.00425 0.14029 0.03195 11 1PY -0.00002 -0.00139 -0.11781 -0.05653 0.00117 12 1PZ -0.00003 -0.00083 -0.00277 0.11201 0.02501 13 4 C 1S -0.00012 0.00278 0.33121 0.37185 -0.17152 14 1PX -0.00002 -0.00104 -0.09028 -0.02343 0.06557 15 1PY 0.00000 -0.00039 -0.04636 -0.06093 -0.11827 16 1PZ 0.00002 -0.00090 -0.07203 -0.01877 0.05238 17 5 C 1S -0.00012 0.00278 0.33116 0.37181 0.17153 18 1PX -0.00002 -0.00104 -0.09024 -0.02339 -0.06572 19 1PY 0.00000 0.00039 0.04650 0.06098 -0.11817 20 1PZ 0.00002 -0.00090 -0.07198 -0.01874 -0.05241 21 6 C 1S 0.00002 0.00420 0.34876 0.14056 0.37627 22 1PX -0.00024 -0.00096 -0.00416 0.14035 -0.03201 23 1PY 0.00002 0.00139 0.11781 0.05635 0.00124 24 1PZ -0.00004 -0.00083 -0.00271 0.11195 -0.02496 25 7 C 1S 0.00157 0.00851 0.19149 -0.33301 0.30889 26 1PX -0.00075 -0.00003 0.06950 -0.05139 0.08720 27 1PY 0.00068 0.00273 0.06278 -0.08562 0.00880 28 1PZ 0.00066 0.00154 0.05563 -0.04138 0.06984 29 8 C 1S 0.00150 0.00852 0.19153 -0.33310 -0.30883 30 1PX -0.00074 -0.00003 0.06935 -0.05120 -0.08709 31 1PY -0.00067 -0.00273 -0.06286 0.08568 0.00887 32 1PZ 0.00063 0.00155 0.05575 -0.04153 -0.06992 33 9 H 1S 0.00004 0.00141 0.10910 0.03294 -0.17367 34 10 H 1S -0.00005 0.00069 0.09723 0.14312 -0.06869 35 11 H 1S -0.00005 0.00069 0.09720 0.14309 0.06869 36 12 H 1S 0.00005 0.00140 0.10906 0.03294 0.17366 37 13 H 1S 0.00059 0.00280 0.06347 -0.11309 0.13998 38 14 H 1S 0.00167 0.00538 0.06854 -0.14795 0.09079 39 15 H 1S 0.00056 0.00281 0.06349 -0.11314 -0.13999 40 16 H 1S 0.00163 0.00537 0.06856 -0.14799 -0.09077 41 17 S 1S 0.63470 0.00557 0.00208 -0.00332 -0.00007 42 1PX -0.18372 -0.21354 0.00953 -0.01005 0.00000 43 1PY -0.00602 0.00060 -0.00001 0.00000 -0.00304 44 1PZ 0.09202 -0.44674 0.00461 0.00059 -0.00001 45 1D 0 0.08977 -0.05039 0.00080 -0.00050 -0.00001 46 1D+1 0.07491 0.04877 -0.00124 0.00123 -0.00001 47 1D-1 -0.00062 0.00204 -0.00004 0.00002 0.00012 48 1D+2 0.03127 0.02974 -0.00059 0.00055 0.00000 49 1D-2 0.00058 0.00086 -0.00002 0.00002 -0.00008 50 18 O 1S 0.45518 -0.58096 0.00926 -0.00461 -0.00003 51 1PX -0.05043 -0.00372 0.00127 -0.00181 0.00000 52 1PY 0.00221 -0.00254 0.00003 -0.00001 -0.00074 53 1PZ -0.25626 0.17745 -0.00305 0.00168 0.00001 54 19 O 1S 0.44518 0.58843 -0.01265 0.01081 -0.00002 55 1PX 0.16425 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12 1PZ 0.99769 13 4 C 1S 1.10788 14 1PX 1.02362 15 1PY 0.99059 16 1PZ 1.01078 17 5 C 1S 1.10787 18 1PX 1.02373 19 1PY 0.99066 20 1PZ 1.01092 21 6 C 1S 1.11364 22 1PX 0.99152 23 1PY 1.07148 24 1PZ 0.99749 25 7 C 1S 1.12550 26 1PX 1.06539 27 1PY 1.12167 28 1PZ 1.05632 29 8 C 1S 1.12546 30 1PX 1.06565 31 1PY 1.12151 32 1PZ 1.05662 33 9 H 1S 0.84758 34 10 H 1S 0.85166 35 11 H 1S 0.85162 36 12 H 1S 0.84755 37 13 H 1S 0.84154 38 14 H 1S 0.83599 39 15 H 1S 0.84161 40 16 H 1S 0.83603 41 17 S 1S 1.90422 42 1PX 0.86356 43 1PY 0.75590 44 1PZ 0.79476 45 1D 0 0.22347 46 1D+1 0.19545 47 1D-1 0.07289 48 1D+2 0.02684 49 1D-2 0.01963 50 18 O 1S 1.86911 51 1PX 1.64567 52 1PY 1.57415 53 1PZ 1.47881 54 19 O 1S 1.86927 55 1PX 1.62712 56 1PY 1.57801 57 1PZ 1.50198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946574 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946151 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174523 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 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0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856722 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.567735 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.576383 Mulliken charges: 1 1 C 0.053426 2 C 0.053849 3 C -0.174523 4 C -0.132882 5 C -0.133182 6 C -0.174135 7 C -0.368886 8 C -0.369246 9 H 0.152417 10 H 0.148336 11 H 0.148380 12 H 0.152451 13 H 0.158461 14 H 0.164009 15 H 0.158394 16 H 0.163972 17 S 1.143278 18 O -0.567735 19 O -0.576383 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053426 2 C 0.053849 3 C -0.022106 4 C 0.015454 5 C 0.015198 6 C -0.021685 7 C -0.046416 8 C -0.046880 17 S 1.143278 18 O -0.567735 19 O -0.576383 APT charges: 1 1 C 0.053426 2 C 0.053849 3 C -0.174523 4 C -0.132882 5 C -0.133182 6 C -0.174135 7 C -0.368886 8 C -0.369246 9 H 0.152417 10 H 0.148336 11 H 0.148380 12 H 0.152451 13 H 0.158461 14 H 0.164009 15 H 0.158394 16 H 0.163972 17 S 1.143278 18 O -0.567735 19 O -0.576383 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053426 2 C 0.053849 3 C -0.022106 4 C 0.015454 5 C 0.015198 6 C -0.021685 7 C -0.046416 8 C -0.046880 17 S 1.143278 18 O -0.567735 19 O -0.576383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4952 Y= 0.0629 Z= -0.6506 Tot= 2.5793 N-N= 3.206003124854D+02 E-N=-5.697934713984D+02 KE=-3.403483000540D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189044 -0.895380 2 O -1.121860 -0.873054 3 O -1.094145 -1.101098 4 O -1.017178 -1.019968 5 O -0.994648 -1.002783 6 O -0.906930 -0.907956 7 O -0.840111 -0.851644 8 O -0.771720 -0.772041 9 O -0.737627 -0.582191 10 O -0.723752 -0.732246 11 O -0.632514 -0.623084 12 O -0.609731 -0.576158 13 O -0.596707 -0.609222 14 O -0.562324 -0.375240 15 O -0.547339 -0.372357 16 O -0.542492 -0.357018 17 O -0.531744 -0.524287 18 O -0.528215 -0.496880 19 O -0.510532 -0.527120 20 O -0.497530 -0.491152 21 O -0.490887 -0.487275 22 O -0.452400 -0.442528 23 O -0.442903 -0.264094 24 O -0.441916 -0.261693 25 O -0.430905 -0.438703 26 O -0.404428 -0.419054 27 O -0.403320 -0.415582 28 O -0.352845 -0.239519 29 O -0.323803 -0.358086 30 V -0.033123 -0.311496 31 V -0.016111 -0.111599 32 V 0.013977 -0.076655 33 V 0.033617 -0.272538 34 V 0.034336 -0.267731 35 V 0.089804 -0.236003 36 V 0.112312 0.002799 37 V 0.135374 -0.217724 38 V 0.138517 -0.212095 39 V 0.149487 -0.227469 40 V 0.163507 -0.195485 41 V 0.184977 -0.199273 42 V 0.192498 -0.205131 43 V 0.194112 -0.222466 44 V 0.207365 -0.208129 45 V 0.210347 -0.222040 46 V 0.213363 -0.238135 47 V 0.215397 -0.234771 48 V 0.218525 -0.238091 49 V 0.220344 -0.200920 50 V 0.222641 -0.219949 51 V 0.223675 -0.242320 52 V 0.235632 -0.243740 53 V 0.305933 -0.036802 54 V 0.313178 -0.113553 55 V 0.315884 -0.087405 56 V 0.328447 -0.090409 57 V 0.353977 -0.037950 Total kinetic energy from orbitals=-3.403483000540D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.160 0.085 70.634 51.876 -0.136 77.917 This type of calculation cannot be archived. Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 6 minutes 37.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 10:53:03 2018.