Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 924. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_e xo_PM6_IRC_attempt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.0107 0.27145 -0.59272 C -2.13065 1.19732 -0.1432 C -0.88545 0.81552 0.51373 C -0.58457 -0.60635 0.64632 C -1.56538 -1.55531 0.12447 C -2.71861 -1.1397 -0.45117 H 0.86731 1.59288 1.53284 H -3.94782 0.55274 -1.06782 H -2.32826 2.2648 -0.24764 C 0.04279 1.76582 0.85085 C 0.6316 -1.0442 1.10584 H -1.33657 -2.61444 0.2357 H -3.45757 -1.84912 -0.82415 H 0.88969 -2.09539 1.12585 O 1.45922 1.18637 -0.55451 O 3.2551 -0.65099 -0.16724 S 1.98401 -0.16866 -0.6037 H -0.06684 2.80532 0.5645 H 1.24715 -0.46849 1.78925 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 -3.010703 0.271452 -0.592715 2 6 0 -2.130648 1.197315 -0.143201 3 6 0 -0.885451 0.815519 0.513729 4 6 0 -0.584573 -0.606353 0.646318 5 6 0 -1.565383 -1.555309 0.124468 6 6 0 -2.718605 -1.139703 -0.451170 7 1 0 0.867314 1.592878 1.532841 8 1 0 -3.947817 0.552738 -1.067818 9 1 0 -2.328262 2.264804 -0.247643 10 6 0 0.042787 1.765824 0.850845 11 6 0 0.631602 -1.044204 1.105844 12 1 0 -1.336570 -2.614435 0.235703 13 1 0 -3.457567 -1.849123 -0.824146 14 1 0 0.889692 -2.095391 1.125848 15 8 0 1.459219 1.186365 -0.554512 16 8 0 3.255101 -0.650993 -0.167240 17 16 0 1.984012 -0.168657 -0.603701 18 1 0 -0.066837 2.805323 0.564497 19 1 0 1.247148 -0.468492 1.789247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354172 0.000000 3 C 2.457015 1.458712 0.000000 4 C 2.862141 2.503379 1.459393 0.000000 5 C 2.437285 2.822784 2.496930 1.461107 0.000000 6 C 1.448004 2.429443 2.848575 2.458258 1.354256 7 H 4.615536 3.457364 2.171419 2.780381 4.220499 8 H 1.087671 2.138340 3.456650 3.948818 3.397264 9 H 2.135006 1.090638 2.182159 3.476084 3.913274 10 C 3.693347 2.456654 1.370530 2.462242 3.760819 11 C 4.228763 3.770218 2.471967 1.371845 2.459892 12 H 3.437636 3.911977 3.470647 2.183231 1.089255 13 H 2.179469 3.391929 3.937767 3.458444 2.136950 14 H 4.875293 4.644874 3.463989 2.149568 2.705891 15 O 4.562754 3.613370 2.603103 2.972022 4.138358 16 O 6.347616 5.694130 4.445059 3.925171 4.913242 17 S 5.014080 4.359859 3.232811 2.889940 3.879593 18 H 4.052899 2.710321 2.152214 3.451707 4.631887 19 H 4.934628 4.233057 2.797071 2.163445 3.444269 6 7 8 9 10 6 C 0.000000 7 H 4.925659 0.000000 8 H 2.180728 5.570530 0.000000 9 H 3.432850 3.719316 2.495359 0.000000 10 C 4.214572 1.083916 4.591053 2.660363 0.000000 11 C 3.695578 2.681807 5.314707 4.641364 2.882358 12 H 2.134631 4.923531 4.306827 5.002404 4.633324 13 H 1.090162 6.008940 2.463465 4.304890 5.303387 14 H 4.052176 3.710724 5.935171 5.590439 3.962557 15 O 4.782832 2.207407 5.468181 3.949963 2.077759 16 O 6.000385 3.691444 7.358127 6.299387 4.146862 17 S 4.804248 2.985772 5.993531 4.964294 3.102624 18 H 4.860729 1.811174 4.774997 2.462879 1.083776 19 H 4.604041 2.111697 6.016094 4.939978 2.706151 11 12 13 14 15 11 C 0.000000 12 H 2.663920 0.000000 13 H 4.592827 2.491508 0.000000 14 H 1.082592 2.453163 4.770931 0.000000 15 O 2.901236 4.784031 5.784607 3.730669 0.000000 16 O 2.942466 5.010081 6.850325 3.058353 2.598279 17 S 2.349072 4.208645 5.699416 2.810904 1.453930 18 H 3.949650 5.576209 5.923618 5.024645 2.490392 19 H 1.085072 3.700563 5.556105 1.792951 2.876931 16 17 18 19 16 O 0.000000 17 S 1.427870 0.000000 18 H 4.849416 3.796739 0.000000 19 H 2.809452 2.521720 3.734225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0114014 0.6908300 0.5919284 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.689404137457 0.512969938224 -1.120069024853 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 -4.026341205581 2.262597444796 -0.270610671955 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 -1.673259894090 1.541107566165 0.970807116521 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 -1.104682874679 -1.145841109854 1.221364014754 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.958145163075 -2.939108062012 0.235210432308 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 -5.137418913494 -2.153726542828 -0.852587739374 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.638985931218 3.010103183099 2.896649695259 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.460292952750 1.044523443239 -2.017883579766 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.399777545605 4.279859304664 -0.467977448726 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.080855712048 3.336923758877 1.607864031535 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.193554804983 -1.973259586864 2.089742305695 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.525751257431 -4.940566142231 0.445414118700 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 -6.533854716103 -3.494336056020 -1.557410233513 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.681274222619 -3.959715131313 2.127544387257 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 O15 Shell 15 SP 6 bf 39 - 42 2.757524277903 2.241904943641 -1.047875817399 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 O16 Shell 16 SP 6 bf 43 - 46 6.151249424882 -1.230198484426 -0.316037798464 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 S17 Shell 17 SPD 6 bf 47 - 55 3.749239324359 -0.318715540394 -1.140829556149 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 H18 Shell 18 S 6 bf 56 - 56 -0.126303625544 5.301292184285 1.066744732836 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.356768167176 -0.885321575448 3.381186814087 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3140797871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372777296394E-02 A.U. after 21 cycles NFock= 20 Conv=0.72D-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=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-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 -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02283 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99244 1 1 C 1S 0.00692 0.28451 -0.16334 0.35600 0.19450 2 1PX 0.00475 0.10054 -0.04687 0.03779 0.05231 3 1PY -0.00079 -0.01982 0.01452 -0.06049 0.13278 4 1PZ 0.00206 0.05060 -0.02432 0.01930 0.02719 5 2 C 1S 0.01234 0.31334 -0.14632 0.12579 0.39193 6 1PX 0.00714 0.03506 0.00818 -0.14047 0.02510 7 1PY -0.00487 -0.10197 0.05333 -0.09072 0.00509 8 1PZ 0.00258 0.01686 0.00183 -0.06990 0.01299 9 3 C 1S 0.04703 0.38665 -0.09376 -0.29618 0.27749 10 1PX 0.02075 -0.01404 0.05369 -0.17129 -0.05060 11 1PY -0.01160 -0.05884 0.02783 -0.02850 0.20611 12 1PZ 0.00198 -0.02345 0.01596 -0.07351 -0.03550 13 4 C 1S 0.06749 0.38696 -0.10596 -0.27096 -0.31977 14 1PX 0.02935 -0.04240 0.05034 -0.15111 -0.04395 15 1PY 0.00787 0.04434 0.00588 -0.07189 0.19087 16 1PZ -0.00164 -0.03435 0.01764 -0.06426 -0.00616 17 5 C 1S 0.02044 0.31356 -0.15225 0.15298 -0.36897 18 1PX 0.01010 -0.00937 0.02581 -0.16207 -0.04614 19 1PY 0.00878 0.11234 -0.04609 0.01498 -0.01341 20 1PZ 0.00328 -0.00475 0.01081 -0.07968 -0.02224 21 6 C 1S 0.00815 0.29043 -0.16785 0.37550 -0.14895 22 1PX 0.00532 0.08267 -0.03731 0.01593 -0.09564 23 1PY 0.00230 0.06405 -0.03370 0.06207 0.10132 24 1PZ 0.00229 0.04144 -0.01940 0.00852 -0.04708 25 7 H 1S 0.03051 0.07830 0.01718 -0.15475 0.09023 26 8 H 1S 0.00115 0.08087 -0.05035 0.13530 0.07826 27 9 H 1S 0.00348 0.09744 -0.04400 0.02716 0.18068 28 10 C 1S 0.03903 0.20249 0.00422 -0.35192 0.29785 29 1PX 0.00704 -0.05693 0.03668 0.04904 -0.08987 30 1PY -0.02376 -0.08028 0.00042 0.08844 -0.01654 31 1PZ -0.00396 -0.02785 -0.00590 0.00471 -0.03657 32 11 C 1S 0.09247 0.17712 -0.02935 -0.29957 -0.30791 33 1PX 0.01508 -0.09345 0.01912 0.07320 0.10420 34 1PY 0.02790 0.04497 0.00930 -0.06394 0.01431 35 1PZ -0.02721 -0.03526 0.00458 0.01838 0.03990 36 12 H 1S 0.00777 0.09561 -0.04688 0.04017 -0.16974 37 13 H 1S 0.00148 0.08377 -0.05252 0.14489 -0.06087 38 14 H 1S 0.03372 0.05444 -0.01882 -0.10070 -0.13832 39 15 O 1S 0.40301 0.17219 0.59209 0.15133 0.03337 40 1PX 0.10525 -0.01915 0.04837 0.06492 -0.01663 41 1PY -0.21445 -0.04575 -0.17579 -0.05215 0.01445 42 1PZ 0.01643 0.01605 -0.00715 -0.04661 0.01549 43 16 O 1S 0.47652 -0.24398 -0.49704 -0.03435 0.04952 44 1PX -0.23623 0.07412 0.13658 0.01028 -0.00386 45 1PY 0.11703 -0.02567 -0.02511 0.01212 0.00986 46 1PZ -0.06836 0.03243 0.05105 -0.00948 -0.00913 47 17 S 1S 0.62414 -0.03483 0.04120 0.03669 -0.00784 48 1PX 0.15321 -0.15556 -0.28721 0.00748 0.03909 49 1PY 0.12476 0.09532 0.32008 0.08972 0.01915 50 1PZ 0.11725 -0.01008 -0.05785 -0.04707 -0.01498 51 1D 0 -0.05504 0.00333 -0.01129 -0.01131 -0.00327 52 1D+1 0.02969 -0.01633 -0.02716 0.00321 0.00484 53 1D-1 -0.01118 0.00663 0.01357 0.00004 0.00207 54 1D+2 0.00547 -0.02478 -0.07263 -0.01773 0.00298 55 1D-2 -0.07478 0.00615 -0.00820 -0.01074 -0.00621 56 18 H 1S 0.00919 0.06774 0.00091 -0.12343 0.14049 57 19 H 1S 0.05520 0.06382 -0.00560 -0.13608 -0.09487 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 1 1 C 1S -0.25341 0.30965 0.09794 -0.16778 0.18872 2 1PX -0.03504 -0.12678 -0.06209 0.05790 -0.07497 3 1PY -0.20857 -0.13700 -0.22854 -0.06907 0.10493 4 1PZ -0.01929 -0.06665 -0.03099 0.02952 -0.03900 5 2 C 1S -0.29639 -0.17199 -0.28257 0.08108 -0.10916 6 1PX 0.14324 -0.15734 0.06830 0.15538 -0.19427 7 1PY 0.05005 -0.02313 -0.18796 0.05885 -0.06539 8 1PZ 0.07047 -0.08483 0.03762 0.08279 -0.10091 9 3 C 1S 0.10523 -0.20153 0.22709 0.13992 -0.15581 10 1PX 0.14443 0.18322 0.10342 -0.08945 0.12491 11 1PY 0.13547 0.11254 -0.28262 0.08285 -0.06003 12 1PZ 0.06290 0.08341 0.06118 -0.03755 0.06830 13 4 C 1S -0.15305 -0.16659 0.20031 -0.16256 0.13016 14 1PX -0.14890 0.23831 -0.02319 0.05167 -0.10682 15 1PY 0.04240 -0.03089 0.31804 0.09744 -0.10792 16 1PZ -0.06098 0.10574 0.00151 0.00069 -0.07650 17 5 C 1S 0.26834 -0.20910 -0.29714 -0.04872 0.12727 18 1PX -0.17805 -0.11898 -0.02563 -0.16423 0.19338 19 1PY -0.03352 -0.05229 0.20080 -0.04614 0.03845 20 1PZ -0.08747 -0.06515 -0.00809 -0.09061 0.09388 21 6 C 1S 0.30814 0.26577 0.10557 0.14542 -0.19175 22 1PX 0.08561 -0.18386 -0.14764 -0.00134 0.05207 23 1PY -0.16064 0.08739 0.17029 -0.11658 0.12764 24 1PZ 0.04251 -0.09415 -0.07203 -0.00371 0.02524 25 7 H 1S 0.16103 0.18875 -0.07484 -0.11667 0.17105 26 8 H 1S -0.12191 0.19837 0.04969 -0.12429 0.15276 27 9 H 1S -0.12272 -0.06709 -0.24895 0.04952 -0.06185 28 10 C 1S 0.37823 0.26302 -0.15398 -0.11650 0.20958 29 1PX -0.01657 0.09877 -0.03089 -0.14310 0.11434 30 1PY 0.00055 0.04045 -0.18317 -0.06421 0.09307 31 1PZ -0.00078 0.05376 0.00328 -0.01971 0.09781 32 11 C 1S -0.32731 0.32715 -0.16773 0.10091 -0.24095 33 1PX 0.03948 0.09166 -0.07837 0.16432 -0.11442 34 1PY 0.00042 0.01059 0.15467 0.00909 0.03071 35 1PZ 0.01143 0.05289 -0.03181 0.01548 -0.11703 36 12 H 1S 0.11189 -0.08051 -0.25494 -0.02151 0.06550 37 13 H 1S 0.15551 0.17757 0.05643 0.11268 -0.16630 38 14 H 1S -0.14470 0.15786 -0.17707 0.06742 -0.15043 39 15 O 1S 0.05046 -0.04620 -0.03658 -0.41143 -0.30350 40 1PX -0.03121 -0.04676 0.00919 0.08625 0.05602 41 1PY 0.03598 0.02005 -0.03582 -0.24656 -0.16211 42 1PZ 0.03220 0.06663 -0.02037 -0.03949 0.01670 43 16 O 1S 0.06759 -0.04546 0.00991 -0.41212 -0.29644 44 1PX 0.00663 -0.01564 0.00524 -0.19169 -0.15648 45 1PY 0.00847 -0.01253 0.00730 0.05155 0.06846 46 1PZ -0.00957 0.02528 -0.01153 -0.04640 -0.07753 47 17 S 1S -0.03710 0.01421 0.00785 0.41392 0.31699 48 1PX 0.04397 -0.04526 0.00500 -0.07477 -0.00702 49 1PY 0.01867 -0.04689 0.01636 -0.03756 -0.00534 50 1PZ -0.01789 0.06678 -0.02189 0.00018 -0.04346 51 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 52 1D+1 0.00511 -0.00717 0.00103 -0.00661 -0.00163 53 1D-1 0.00400 0.00233 0.00041 -0.00336 0.00608 54 1D+2 0.00529 0.00476 0.00184 -0.00833 0.00241 55 1D-2 -0.00601 0.00887 -0.00420 0.00764 0.00220 56 18 H 1S 0.17366 0.12868 -0.17567 -0.08347 0.13065 57 19 H 1S -0.12882 0.21034 -0.07593 0.10790 -0.17718 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 1 1 C 1S -0.04182 -0.02306 0.19245 0.01164 -0.01727 2 1PX 0.32495 0.00221 -0.13983 0.00294 -0.14047 3 1PY -0.04229 0.31659 0.03664 0.02913 0.02778 4 1PZ 0.16624 0.00456 -0.07112 0.09381 -0.02217 5 2 C 1S -0.00207 0.07564 -0.17456 -0.00563 0.01402 6 1PX -0.00475 -0.25136 0.03367 -0.08448 0.05738 7 1PY -0.27970 0.06208 -0.22373 -0.04692 0.00841 8 1PZ -0.00075 -0.12398 0.01620 0.08629 0.08608 9 3 C 1S -0.09592 -0.01553 0.21243 0.01724 0.06745 10 1PX -0.11848 0.18834 0.11586 -0.07678 -0.14030 11 1PY -0.14140 -0.20249 0.13186 0.00397 -0.14859 12 1PZ -0.05574 0.10832 0.04893 0.23941 0.02314 13 4 C 1S -0.10299 -0.02734 -0.21073 -0.00375 0.03516 14 1PX -0.15027 0.07586 -0.14921 -0.06068 -0.17251 15 1PY 0.07301 0.27015 0.03602 0.01861 0.08689 16 1PZ -0.06406 0.05653 -0.06083 0.23568 0.05450 17 5 C 1S -0.00751 0.07970 0.17719 0.00430 0.00150 18 1PX -0.12531 -0.20473 0.06600 -0.09704 0.06564 19 1PY 0.25009 -0.18301 -0.20866 -0.02387 -0.07542 20 1PZ -0.05735 -0.09882 0.03363 0.08256 0.11033 21 6 C 1S -0.03270 -0.03112 -0.18268 -0.00432 -0.02842 22 1PX 0.27512 0.12703 0.10995 0.00965 -0.16900 23 1PY 0.18984 -0.27659 0.12772 -0.00346 -0.10032 24 1PZ 0.14158 0.06499 0.05646 0.09737 -0.02893 25 7 H 1S 0.18784 0.15700 -0.12323 0.08721 0.08499 26 8 H 1S -0.25656 0.03838 0.20747 -0.01922 0.09045 27 9 H 1S -0.17839 0.10809 -0.25043 -0.03109 0.00016 28 10 C 1S 0.05905 -0.05715 -0.02331 0.05249 -0.03549 29 1PX 0.23427 0.18039 -0.20854 -0.08215 0.13005 30 1PY 0.11902 -0.26774 -0.27722 0.01635 0.03437 31 1PZ 0.09848 0.13152 -0.08002 0.24762 0.06101 32 11 C 1S 0.07089 -0.06154 0.02576 0.06329 -0.01151 33 1PX 0.25877 0.06937 0.28165 -0.06734 0.09025 34 1PY -0.00762 0.30597 -0.17535 0.00299 -0.04043 35 1PZ 0.12404 0.06827 0.11832 0.26253 0.15584 36 12 H 1S -0.17875 0.11330 0.24419 0.01028 0.07225 37 13 H 1S -0.25363 0.03097 -0.21559 -0.02961 0.12420 38 14 H 1S 0.07759 -0.20237 0.17715 0.01973 0.04167 39 15 O 1S 0.01705 -0.02838 0.01988 -0.12509 0.22137 40 1PX -0.02627 -0.04996 -0.03862 0.42053 0.07947 41 1PY 0.04990 -0.03378 -0.02345 -0.08978 0.47036 42 1PZ 0.11503 0.14719 -0.01696 -0.27912 0.06431 43 16 O 1S -0.03596 0.03203 0.02081 0.06360 -0.31548 44 1PX -0.04656 0.01049 0.00244 0.27851 -0.38464 45 1PY -0.00605 -0.00703 -0.03695 0.20121 0.17791 46 1PZ 0.05934 0.09076 0.04090 -0.17389 -0.19021 47 17 S 1S -0.00364 -0.03347 -0.02008 -0.07734 -0.01231 48 1PX -0.01563 -0.05018 -0.02917 0.20611 0.31405 49 1PY -0.03571 0.00327 -0.01839 0.30795 -0.12390 50 1PZ 0.10651 0.12518 0.02463 -0.27382 0.02484 51 1D 0 0.01296 0.00983 0.00222 -0.01956 0.00901 52 1D+1 -0.00110 -0.00387 0.00299 -0.01031 0.02040 53 1D-1 0.00620 0.01344 -0.00594 -0.00228 -0.00237 54 1D+2 0.00129 0.00340 -0.00628 -0.03314 0.04816 55 1D-2 0.00734 -0.00049 -0.00743 0.03784 0.02842 56 18 H 1S 0.06892 -0.22916 -0.17242 -0.00518 -0.01019 57 19 H 1S 0.18727 0.13682 0.10472 0.11336 0.08601 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 1 1 C 1S -0.02295 -0.03169 0.03747 0.05231 0.02150 2 1PX -0.17136 -0.28859 0.16326 -0.09464 -0.01675 3 1PY -0.10716 -0.03481 -0.10611 0.05675 -0.30629 4 1PZ -0.05837 -0.13626 0.06921 -0.07940 0.14956 5 2 C 1S 0.02201 -0.06570 -0.00338 -0.07175 0.04171 6 1PX 0.15984 -0.05992 -0.04452 0.07658 0.06101 7 1PY 0.09062 0.44765 -0.00644 -0.10639 0.13163 8 1PZ 0.11885 -0.02120 -0.03984 -0.00669 0.19126 9 3 C 1S 0.02511 -0.03891 -0.03186 -0.00671 -0.05850 10 1PX -0.20680 0.13898 0.14166 -0.08181 -0.13454 11 1PY -0.06159 0.03764 0.26098 -0.05179 0.17106 12 1PZ -0.04428 0.09125 0.04449 -0.11527 0.11272 13 4 C 1S 0.02189 0.05035 -0.03270 0.02936 -0.03623 14 1PX -0.19951 -0.19945 0.21616 0.09592 -0.00938 15 1PY -0.03156 -0.01136 -0.16548 0.11223 -0.15910 16 1PZ -0.06470 -0.05144 0.09523 0.05434 0.16809 17 5 C 1S 0.02208 0.06662 0.00119 0.05273 0.06196 18 1PX 0.19069 -0.11518 -0.05732 -0.08156 0.08321 19 1PY -0.00749 0.43538 -0.00571 -0.11332 -0.10039 20 1PZ 0.12515 -0.02571 -0.03857 -0.04610 0.21001 21 6 C 1S -0.02334 0.02696 0.03762 -0.05882 0.00800 22 1PX -0.20301 0.22860 0.12246 0.10161 -0.11276 23 1PY 0.01512 0.07476 0.17684 -0.02853 0.30329 24 1PZ -0.07563 0.13374 0.05229 0.03697 0.10515 25 7 H 1S 0.11015 -0.09509 -0.11409 -0.27053 0.09144 26 8 H 1S 0.09392 0.19809 -0.12677 0.12683 -0.08604 27 9 H 1S 0.04864 0.29749 -0.00165 -0.11610 0.09891 28 10 C 1S -0.02899 -0.02075 -0.01277 -0.02967 -0.03301 29 1PX 0.12104 -0.11886 -0.16009 -0.17499 0.02607 30 1PY 0.07119 -0.04017 -0.19321 0.42929 -0.11923 31 1PZ 0.10513 -0.05697 -0.09979 -0.26516 0.13872 32 11 C 1S -0.04928 0.01752 0.00554 0.03641 -0.03574 33 1PX 0.14356 0.15047 -0.23125 0.02178 -0.04190 34 1PY 0.00278 0.00558 0.08249 0.42870 0.35494 35 1PZ 0.06625 0.12162 -0.08420 0.12036 0.14586 36 12 H 1S 0.05584 -0.28769 -0.01039 0.08339 0.13063 37 13 H 1S 0.10239 -0.16876 -0.14375 -0.08176 -0.11743 38 14 H 1S -0.00233 0.02402 -0.09949 -0.26708 -0.26887 39 15 O 1S -0.16464 0.02508 0.01458 -0.00376 0.05782 40 1PX 0.19838 0.01103 0.20882 0.02423 -0.17637 41 1PY -0.20180 0.03680 0.17325 0.03481 -0.02630 42 1PZ 0.33161 -0.03085 0.28033 -0.05417 -0.05893 43 16 O 1S 0.08900 -0.02419 -0.14029 -0.00533 0.01100 44 1PX 0.13386 -0.03728 -0.13290 -0.00420 -0.10329 45 1PY 0.13607 0.01135 0.36549 0.06498 -0.26208 46 1PZ 0.40519 0.00895 0.15468 0.07308 -0.04524 47 17 S 1S -0.08460 -0.01277 -0.09969 -0.00938 0.04064 48 1PX -0.06167 0.02721 0.21431 0.00934 -0.10208 49 1PY 0.22092 -0.00729 0.14134 0.03324 -0.15837 50 1PZ 0.34452 0.01222 0.26333 0.04891 -0.03992 51 1D 0 0.02515 0.00339 0.01994 0.01325 -0.00743 52 1D+1 0.00737 0.00589 0.02284 0.00837 -0.00142 53 1D-1 0.03560 -0.00642 0.02984 -0.00828 -0.01529 54 1D+2 -0.04124 0.00033 0.02524 0.00630 -0.00604 55 1D-2 0.03919 0.00124 0.06341 0.01588 -0.05732 56 18 H 1S 0.00427 -0.01017 -0.11651 0.35519 -0.13457 57 19 H 1S 0.08140 0.12165 -0.09423 0.22144 0.17226 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 1 1 C 1S -0.00072 -0.02942 0.00121 0.01653 -0.00455 2 1PX -0.11182 0.29577 0.13512 0.05922 -0.06687 3 1PY 0.17368 0.04831 -0.01371 -0.28567 0.03152 4 1PZ 0.30568 0.09933 -0.15152 0.10407 -0.00090 5 2 C 1S -0.03160 -0.00258 -0.00447 -0.01521 0.01767 6 1PX -0.23994 -0.26199 -0.01333 -0.13273 0.06609 7 1PY -0.11464 -0.01802 0.01557 0.26986 -0.04040 8 1PZ 0.21781 -0.21415 -0.10040 -0.01802 0.06275 9 3 C 1S 0.01854 -0.06403 0.00567 0.01659 -0.00820 10 1PX -0.05931 0.29421 0.00125 0.14409 -0.08585 11 1PY 0.00131 0.02067 0.00602 -0.33078 0.04506 12 1PZ 0.28377 0.05605 0.14453 0.07579 -0.03823 13 4 C 1S 0.03786 0.05387 0.01219 0.00550 -0.01499 14 1PX -0.07123 -0.27059 0.02505 0.03317 0.02915 15 1PY 0.00985 -0.07308 0.01613 0.36167 -0.06475 16 1PZ 0.21227 -0.05708 -0.09276 0.02028 -0.01198 17 5 C 1S -0.04254 0.00915 0.00404 -0.02364 0.00198 18 1PX -0.21468 0.27125 0.14775 -0.06135 -0.02134 19 1PY 0.06229 0.09372 -0.01142 -0.31831 0.04185 20 1PZ 0.22207 0.18791 -0.20594 0.01896 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0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858724 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823309 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638795 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633181 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801868 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852233 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.821422 Mulliken charges: 1 1 C -0.221109 2 C -0.069810 3 C -0.142445 4 C 0.204464 5 C -0.259775 6 C -0.055116 7 H 0.147596 8 H 0.154486 9 H 0.143328 10 C -0.089272 11 C -0.543399 12 H 0.160584 13 H 0.141276 14 H 0.176691 15 O -0.638795 16 O -0.633181 17 S 1.198132 18 H 0.147767 19 H 0.178578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066623 2 C 0.073518 3 C -0.142445 4 C 0.204464 5 C -0.099191 6 C 0.086159 10 C 0.206091 11 C -0.188130 15 O -0.638795 16 O -0.633181 17 S 1.198132 APT charges: 1 1 C -0.221109 2 C -0.069810 3 C -0.142445 4 C 0.204464 5 C -0.259775 6 C -0.055116 7 H 0.147596 8 H 0.154486 9 H 0.143328 10 C -0.089272 11 C -0.543399 12 H 0.160584 13 H 0.141276 14 H 0.176691 15 O -0.638795 16 O -0.633181 17 S 1.198132 18 H 0.147767 19 H 0.178578 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066623 2 C 0.073518 3 C -0.142445 4 C 0.204464 5 C -0.099191 6 C 0.086159 10 C 0.206091 11 C -0.188130 15 O -0.638795 16 O -0.633181 17 S 1.198132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8208 Y= 0.5572 Z= -0.3797 Tot= 2.9003 N-N= 3.373140797871D+02 E-N=-6.031449364049D+02 KE=-3.430466239688D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168739 -0.903630 2 O -1.101676 -1.079857 3 O -1.080563 -0.893045 4 O -1.018454 -1.014056 5 O -0.992436 -1.003332 6 O -0.905684 -0.908852 7 O -0.848909 -0.859792 8 O -0.775897 -0.777238 9 O -0.747665 -0.660448 10 O -0.716784 -0.679371 11 O -0.636860 -0.621378 12 O -0.613537 -0.578998 13 O -0.593761 -0.609627 14 O -0.561397 -0.453671 15 O -0.544891 -0.420789 16 O -0.540171 -0.425714 17 O -0.531523 -0.525538 18 O -0.518631 -0.427105 19 O -0.513117 -0.530809 20 O -0.496816 -0.469511 21 O -0.481661 -0.445777 22 O -0.457806 -0.442654 23 O -0.443661 -0.332483 24 O -0.436216 -0.436633 25 O -0.427614 -0.277530 26 O -0.401420 -0.384041 27 O -0.380400 -0.366199 28 O -0.343878 -0.288708 29 O -0.312840 -0.335545 30 V -0.038830 -0.289061 31 V -0.013117 -0.177987 32 V 0.022826 -0.163570 33 V 0.030632 -0.238956 34 V 0.040726 -0.195681 35 V 0.088661 -0.205897 36 V 0.100918 -0.068855 37 V 0.138638 -0.214491 38 V 0.140110 -0.210254 39 V 0.156058 -0.225800 40 V 0.165485 -0.197081 41 V 0.179582 -0.216200 42 V 0.185501 -0.207826 43 V 0.189860 -0.214366 44 V 0.203145 -0.217398 45 V 0.205689 -0.239001 46 V 0.209841 -0.244533 47 V 0.210880 -0.255924 48 V 0.212357 -0.238431 49 V 0.219692 -0.221974 50 V 0.221224 -0.212586 51 V 0.222682 -0.224489 52 V 0.234447 -0.256048 53 V 0.279224 -0.063809 54 V 0.288625 -0.119637 55 V 0.294520 -0.095716 56 V 0.299862 -0.102750 57 V 0.331070 -0.035811 Total kinetic energy from orbitals=-3.430466239688D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.258 -14.939 106.589 18.825 -1.840 37.923 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000128 0.000003477 0.000001724 2 6 -0.000003160 -0.000000125 -0.000004345 3 6 0.000010102 0.000009615 0.000008663 4 6 0.000009165 -0.000006494 0.000005297 5 6 -0.000002947 -0.000001560 -0.000002016 6 6 0.000002827 -0.000002214 -0.000000976 7 1 0.000001740 -0.000000675 -0.000005697 8 1 0.000000437 -0.000000007 -0.000000623 9 1 0.000000748 0.000000269 -0.000001315 10 6 -0.000013722 -0.000004775 0.000003864 11 6 -0.000007978 0.000003892 -0.000001871 12 1 -0.000001169 -0.000000137 0.000002354 13 1 -0.000000366 -0.000000018 0.000000874 14 1 0.000000332 -0.000000020 -0.000001409 15 8 0.000004523 -0.000009156 0.000010732 16 8 -0.000002473 0.000000017 0.000002172 17 16 0.000002860 0.000009897 -0.000016493 18 1 0.000000312 -0.000001094 -0.000004265 19 1 -0.000001358 -0.000000889 0.000003330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016493 RMS 0.000005122 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 0.2693 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 -3.058619 0.273068 -0.575486 2 6 0 -2.181013 1.198826 -0.125627 3 6 0 -0.934288 0.819786 0.535269 4 6 0 -0.631959 -0.606546 0.667627 5 6 0 -1.613871 -1.555155 0.141442 6 6 0 -2.765813 -1.139843 -0.433643 7 1 0 0.820990 1.596044 1.543724 8 1 0 -3.995626 0.552508 -1.052061 9 1 0 -2.378509 2.266367 -0.230430 10 6 0 -0.021136 1.772433 0.884616 11 6 0 0.573462 -1.047142 1.138303 12 1 0 -1.384368 -2.614253 0.252411 13 1 0 -3.505299 -1.848274 -0.807304 14 1 0 0.834559 -2.097406 1.157759 15 8 0 1.424085 1.184515 -0.548864 16 8 0 3.208577 -0.652720 -0.150047 17 16 0 1.942580 -0.165678 -0.591533 18 1 0 -0.135017 2.813702 0.607856 19 1 0 1.201628 -0.464392 1.803942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352625 0.000000 3 C 2.458752 1.461088 0.000000 4 C 2.864914 2.507626 1.464016 0.000000 5 C 2.437967 2.824427 2.501455 1.463175 0.000000 6 C 1.449887 2.430275 2.851915 2.459783 1.352841 7 H 4.614400 3.457823 2.168077 2.780289 4.221966 8 H 1.087747 2.137482 3.458735 3.951581 3.396977 9 H 2.134210 1.090702 2.182811 3.480024 3.914970 10 C 3.688672 2.452485 1.365073 2.465710 3.763237 11 C 4.227534 3.772138 2.474344 1.367004 2.456875 12 H 3.438772 3.913711 3.474940 2.183899 1.089346 13 H 2.180219 3.391642 3.940958 3.460259 2.136244 14 H 4.876487 4.648215 3.467899 2.147922 2.705872 15 O 4.574504 3.629885 2.621125 2.985811 4.148673 16 O 6.349475 5.698816 4.449861 3.926887 4.914810 17 S 5.020433 4.368405 3.243022 2.899672 3.887961 18 H 4.050009 2.707752 2.149373 3.456678 4.635889 19 H 4.935102 4.234595 2.796566 2.161819 3.446840 6 7 8 9 10 6 C 0.000000 7 H 4.925466 0.000000 8 H 2.181498 5.570176 0.000000 9 H 3.434176 3.719374 2.495488 0.000000 10 C 4.213361 1.083841 4.586449 2.654148 0.000000 11 C 3.691932 2.685529 5.313487 4.644017 2.892733 12 H 2.133763 4.925210 4.306820 5.004188 4.636928 13 H 1.090109 6.008946 2.462536 4.304963 5.302028 14 H 4.051193 3.713587 5.935996 5.594049 3.972716 15 O 4.792824 2.216304 5.479590 3.966298 2.118768 16 O 6.000921 3.691391 7.359806 6.304209 4.169285 17 S 4.810706 2.986796 5.999181 4.971624 3.129132 18 H 4.861721 1.809002 4.772067 2.456736 1.083424 19 H 4.604738 2.111396 6.016834 4.940960 2.709925 11 12 13 14 15 11 C 0.000000 12 H 2.659650 0.000000 13 H 4.589498 2.491599 0.000000 14 H 1.082407 2.451616 4.770524 0.000000 15 O 2.924104 4.791669 5.793395 3.745813 0.000000 16 O 2.959602 5.010462 6.851092 3.071390 2.592084 17 S 2.375667 4.216200 5.705880 2.831839 1.446955 18 H 3.960989 5.581211 5.924146 5.036016 2.534374 19 H 1.085019 3.703583 5.557778 1.794165 2.881680 16 17 18 19 16 O 0.000000 17 S 1.426488 0.000000 18 H 4.875461 3.825134 0.000000 19 H 2.807380 2.525181 3.736729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974521 0.6881720 0.5905089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9608563425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.090159 0.002155 0.034683 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387259297906E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-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=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-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 -0.000090015 -0.000126209 -0.000123662 2 6 -0.000128137 0.000081345 0.000055746 3 6 -0.000474328 -0.000062175 0.000218007 4 6 -0.000378005 0.000066437 0.000140805 5 6 0.000052809 -0.000055050 -0.000018228 6 6 -0.000074934 0.000006835 -0.000124852 7 1 -0.000162524 0.000089013 -0.000077714 8 1 0.000001652 -0.000012098 -0.000025466 9 1 -0.000021859 0.000002598 -0.000013012 10 6 -0.000933388 0.000620554 0.001408855 11 6 -0.000575804 -0.000322862 0.001378321 12 1 -0.000001717 -0.000007372 -0.000014179 13 1 0.000001242 -0.000001292 -0.000014760 14 1 -0.000087721 -0.000033347 0.000155031 15 8 0.001263039 0.000157196 -0.001496223 16 8 0.000158107 -0.000418829 -0.000112638 17 16 0.001740415 0.000029351 -0.001581719 18 1 -0.000206623 0.000048646 0.000261820 19 1 -0.000082209 -0.000062740 -0.000016132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740415 RMS 0.000528426 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 = 0.000003306 at pt 18 Maximum DWI gradient std dev = 0.071125891 at pt 20 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.26916 # 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 -3.059231 0.273125 -0.576738 2 6 0 -2.184073 1.199104 -0.125724 3 6 0 -0.936541 0.822364 0.538780 4 6 0 -0.632738 -0.607356 0.670724 5 6 0 -1.614736 -1.555879 0.140403 6 6 0 -2.765667 -1.140946 -0.434717 7 1 0 0.819868 1.599203 1.539077 8 1 0 -3.995726 0.551047 -1.055361 9 1 0 -2.381676 2.266606 -0.231183 10 6 0 -0.036386 1.777572 0.899842 11 6 0 0.563192 -1.050407 1.153082 12 1 0 -1.384420 -2.614940 0.250711 13 1 0 -3.505099 -1.848785 -0.809458 14 1 0 0.825392 -2.100182 1.174232 15 8 0 1.435985 1.182994 -0.561384 16 8 0 3.209995 -0.656454 -0.151069 17 16 0 1.949425 -0.164094 -0.598177 18 1 0 -0.157561 2.820965 0.635401 19 1 0 1.201275 -0.462029 1.803450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351575 0.000000 3 C 2.460052 1.462817 0.000000 4 C 2.866929 2.510830 1.467585 0.000000 5 C 2.438465 2.825756 2.504933 1.464669 0.000000 6 C 1.451188 2.430959 2.854466 2.460915 1.351878 7 H 4.613304 3.457644 2.165421 2.780828 4.223521 8 H 1.087815 2.136888 3.460275 3.953600 3.396778 9 H 2.133648 1.090747 2.183367 3.483084 3.916333 10 C 3.685274 2.449279 1.361275 2.469010 3.765611 11 C 4.226815 3.774004 2.476658 1.363529 2.454463 12 H 3.439562 3.915109 3.478309 2.184452 1.089415 13 H 2.180701 3.391494 3.943383 3.461581 2.135767 14 H 4.877374 4.651027 3.471236 2.146670 2.705419 15 O 4.586401 3.646215 2.639943 3.000510 4.159427 16 O 6.352048 5.704358 4.456070 3.929930 4.916498 17 S 5.027749 4.378051 3.254931 2.911041 3.896898 18 H 4.047278 2.704902 2.147220 3.461275 4.639520 19 H 4.935348 4.235758 2.796303 2.160507 3.448499 6 7 8 9 10 6 C 0.000000 7 H 4.925478 0.000000 8 H 2.181991 5.569531 0.000000 9 H 3.435153 3.718754 2.495509 0.000000 10 C 4.212809 1.083332 4.582963 2.649294 0.000000 11 C 3.689254 2.689853 5.312777 4.646612 2.901911 12 H 2.133147 4.927248 4.306764 5.005620 4.640337 13 H 1.090059 6.009124 2.461783 4.304988 5.301334 14 H 4.050253 3.717337 5.936605 5.597259 3.981824 15 O 4.803188 2.228176 5.490615 3.982184 2.157911 16 O 6.001976 3.695577 7.361943 6.310109 4.191406 17 S 4.817992 2.992151 6.005436 4.980103 3.155562 18 H 4.862520 1.806848 4.768932 2.450504 1.083181 19 H 4.605099 2.112828 6.017303 4.941934 2.713692 11 12 13 14 15 11 C 0.000000 12 H 2.656168 0.000000 13 H 4.586933 2.491632 0.000000 14 H 1.082231 2.449721 4.769840 0.000000 15 O 2.947752 4.799842 5.802373 3.763566 0.000000 16 O 2.976840 5.010563 6.851832 3.086600 2.588250 17 S 2.402936 4.223953 5.712675 2.855402 1.442089 18 H 3.971775 5.585896 5.924541 5.047199 2.579658 19 H 1.084581 3.705650 5.558806 1.794644 2.890265 16 17 18 19 16 O 0.000000 17 S 1.425257 0.000000 18 H 4.904224 3.856382 0.000000 19 H 2.809431 2.533043 3.740163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829851 0.6852713 0.5889557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5783511730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000381 0.000091 0.000333 Rot= 1.000000 -0.000048 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.423011373056E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-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=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-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 -0.000119094 -0.000100537 -0.000190309 2 6 -0.000333047 0.000066881 0.000062065 3 6 -0.000535616 0.000119513 0.000422975 4 6 -0.000355236 0.000026135 0.000338989 5 6 -0.000023523 -0.000080302 -0.000082790 6 6 -0.000043816 -0.000073889 -0.000186963 7 1 -0.000130765 0.000087427 -0.000062931 8 1 0.000001212 -0.000018519 -0.000039234 9 1 -0.000038655 0.000001798 -0.000009377 10 6 -0.001748993 0.000804062 0.002085147 11 6 -0.001163788 -0.000417861 0.002061262 12 1 0.000000440 -0.000007834 -0.000022756 13 1 0.000004236 -0.000005148 -0.000028120 14 1 -0.000125472 -0.000038486 0.000224814 15 8 0.002053670 -0.000004637 -0.002298989 16 8 0.000258658 -0.000716183 -0.000191333 17 16 0.002650733 0.000337244 -0.002450835 18 1 -0.000285541 0.000048468 0.000369270 19 1 -0.000065402 -0.000028129 -0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650733 RMS 0.000820587 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 = 0.000002063 at pt 14 Maximum DWI gradient std dev = 0.038761966 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 0.53831 # 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 -3.059972 0.272981 -0.578085 2 6 0 -2.187309 1.199296 -0.125501 3 6 0 -0.939234 0.824687 0.542402 4 6 0 -0.633932 -0.607878 0.673871 5 6 0 -1.615548 -1.556462 0.139441 6 6 0 -2.765553 -1.142005 -0.436014 7 1 0 0.817600 1.602702 1.535981 8 1 0 -3.995813 0.549511 -1.058926 9 1 0 -2.385192 2.266723 -0.231557 10 6 0 -0.051095 1.782402 0.914844 11 6 0 0.553077 -1.053151 1.167945 12 1 0 -1.384268 -2.615465 0.248863 13 1 0 -3.504617 -1.849437 -0.812108 14 1 0 0.815522 -2.102638 1.191930 15 8 0 1.447661 1.181987 -0.573931 16 8 0 3.211558 -0.660638 -0.152126 17 16 0 1.956577 -0.162598 -0.604965 18 1 0 -0.180559 2.827858 0.663697 19 1 0 1.199892 -0.459764 1.804315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350715 0.000000 3 C 2.461178 1.464280 0.000000 4 C 2.868619 2.513535 1.470625 0.000000 5 C 2.438866 2.826890 2.507917 1.465946 0.000000 6 C 1.452258 2.431558 2.856679 2.461899 1.351086 7 H 4.612266 3.457273 2.163093 2.781518 4.225027 8 H 1.087877 2.136397 3.461596 3.955298 3.396596 9 H 2.133170 1.090783 2.183867 3.485692 3.917491 10 C 3.682462 2.446577 1.358205 2.472085 3.767861 11 C 4.226271 3.775743 2.478825 1.360649 2.452361 12 H 3.440195 3.916302 3.481216 2.184957 1.089472 13 H 2.181086 3.391387 3.945482 3.462721 2.135383 14 H 4.878111 4.653535 3.474232 2.145602 2.704837 15 O 4.598376 3.662567 2.659160 3.015569 4.170282 16 O 6.354933 5.710327 4.462918 3.933554 4.918178 17 S 5.035495 4.388215 3.267554 2.923086 3.906031 18 H 4.044803 2.702238 2.145459 3.465535 4.642876 19 H 4.935503 4.236721 2.796087 2.159341 3.449820 6 7 8 9 10 6 C 0.000000 7 H 4.925562 0.000000 8 H 2.182380 5.568815 0.000000 9 H 3.435972 3.717928 2.495488 0.000000 10 C 4.212511 1.082928 4.580021 2.645149 0.000000 11 C 3.686988 2.694250 5.312239 4.649043 2.910231 12 H 2.132625 4.929283 4.306686 5.006836 4.643502 13 H 1.090011 6.009355 2.461127 4.304989 5.300890 14 H 4.049335 3.721280 5.937103 5.600197 3.990155 15 O 4.813640 2.241808 5.501514 3.998079 2.196183 16 O 6.003179 3.701817 7.364302 6.316595 4.213286 17 S 4.825588 2.999533 6.011999 4.989188 3.181759 18 H 4.863267 1.805050 4.765969 2.444741 1.082965 19 H 4.605354 2.114691 6.017652 4.942807 2.717248 11 12 13 14 15 11 C 0.000000 12 H 2.653081 0.000000 13 H 4.584709 2.491653 0.000000 14 H 1.082070 2.447742 4.769054 0.000000 15 O 2.971575 4.808061 5.811309 3.782410 0.000000 16 O 2.994024 5.010366 6.852432 3.102716 2.585444 17 S 2.430249 4.231646 5.719526 2.880034 1.438008 18 H 3.981799 5.590238 5.924901 5.057766 2.625207 19 H 1.084180 3.707339 5.559610 1.794935 2.900481 16 17 18 19 16 O 0.000000 17 S 1.424108 0.000000 18 H 4.933724 3.888403 0.000000 19 H 2.813328 2.542737 3.743677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685601 0.6822698 0.5873568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1883867558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000415 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470705972242E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-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=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-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 -0.000153923 -0.000113839 -0.000239988 2 6 -0.000471761 0.000047744 0.000109077 3 6 -0.000627731 0.000191688 0.000556825 4 6 -0.000397250 0.000034104 0.000457133 5 6 -0.000059599 -0.000075295 -0.000105192 6 6 -0.000031130 -0.000112850 -0.000253760 7 1 -0.000128719 0.000088763 -0.000041775 8 1 0.000001402 -0.000022848 -0.000050746 9 1 -0.000051377 0.000000151 -0.000003938 10 6 -0.002116890 0.000856690 0.002421083 11 6 -0.001456695 -0.000391167 0.002443009 12 1 0.000002945 -0.000006189 -0.000026892 13 1 0.000009081 -0.000008918 -0.000040595 14 1 -0.000152100 -0.000034719 0.000272786 15 8 0.002434062 0.000010710 -0.002716948 16 8 0.000339503 -0.000964534 -0.000236803 17 16 0.003261764 0.000468608 -0.002993546 18 1 -0.000329376 0.000044275 0.000427616 19 1 -0.000072204 -0.000012373 0.000022654 ------------------------------------------------------------------- Cartesian Forces: Max 0.003261764 RMS 0.000986923 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 = 0.000001375 at pt 14 Maximum DWI gradient std dev = 0.021708260 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 0.80749 # 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 -3.060857 0.272635 -0.579549 2 6 0 -2.190795 1.199387 -0.124921 3 6 0 -0.942411 0.826788 0.546207 4 6 0 -0.635557 -0.608115 0.677147 5 6 0 -1.616332 -1.556899 0.138579 6 6 0 -2.765446 -1.143045 -0.437583 7 1 0 0.814209 1.606359 1.534473 8 1 0 -3.995896 0.547873 -1.062810 9 1 0 -2.389145 2.266708 -0.231459 10 6 0 -0.065261 1.786847 0.929559 11 6 0 0.543103 -1.055252 1.182870 12 1 0 -1.383947 -2.615814 0.246984 13 1 0 -3.503802 -1.850260 -0.815339 14 1 0 0.805142 -2.104591 1.210655 15 8 0 1.459136 1.181457 -0.586393 16 8 0 3.213242 -0.665361 -0.153232 17 16 0 1.964080 -0.161138 -0.611945 18 1 0 -0.203571 2.834193 0.692168 19 1 0 1.197444 -0.457391 1.806550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350024 0.000000 3 C 2.462159 1.465506 0.000000 4 C 2.870032 2.515779 1.473177 0.000000 5 C 2.439171 2.827818 2.510437 1.467026 0.000000 6 C 1.453125 2.432071 2.858591 2.462762 1.350445 7 H 4.611295 3.456771 2.161044 2.782215 4.226375 8 H 1.087931 2.135999 3.462730 3.956720 3.396428 9 H 2.132766 1.090810 2.184302 3.487871 3.918437 10 C 3.680196 2.444368 1.355752 2.474831 3.769895 11 C 4.225865 3.777290 2.480759 1.358281 2.450582 12 H 3.440686 3.917280 3.483676 2.185402 1.089520 13 H 2.181394 3.391314 3.947292 3.463707 2.135079 14 H 4.878728 4.655715 3.476840 2.144688 2.704228 15 O 4.610460 3.679032 2.678805 3.030980 4.181229 16 O 6.358137 5.716792 4.470478 3.937774 4.919835 17 S 5.043729 4.399001 3.281006 2.935926 3.915454 18 H 4.042639 2.699868 2.144030 3.469340 4.645863 19 H 4.935538 4.237412 2.795811 2.158278 3.450852 6 7 8 9 10 6 C 0.000000 7 H 4.925662 0.000000 8 H 2.182686 5.568067 0.000000 9 H 3.436642 3.716995 2.495433 0.000000 10 C 4.212403 1.082573 4.577606 2.641717 0.000000 11 C 3.685115 2.698387 5.311836 4.651218 2.917499 12 H 2.132187 4.931152 4.306593 5.007830 4.646317 13 H 1.089965 6.009579 2.460577 4.304975 5.300639 14 H 4.048501 3.725062 5.937522 5.602805 3.997487 15 O 4.824162 2.257110 5.512329 4.014102 2.233471 16 O 6.004477 3.710043 7.366881 6.323756 4.234896 17 S 4.833524 3.008880 6.018911 4.998977 3.207663 18 H 4.863945 1.803589 4.763290 2.439643 1.082783 19 H 4.605513 2.116591 6.017853 4.943462 2.720320 11 12 13 14 15 11 C 0.000000 12 H 2.650426 0.000000 13 H 4.582828 2.491663 0.000000 14 H 1.081919 2.445838 4.768263 0.000000 15 O 2.995375 4.816317 5.820178 3.801999 0.000000 16 O 3.011117 5.009849 6.852813 3.119378 2.583651 17 S 2.457636 4.239397 5.726451 2.905515 1.434636 18 H 3.990751 5.594109 5.925218 5.067339 2.670365 19 H 1.083778 3.708721 5.560224 1.795065 2.912126 16 17 18 19 16 O 0.000000 17 S 1.423047 0.000000 18 H 4.963486 3.920641 0.000000 19 H 2.819120 2.554332 3.746895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542468 0.6791616 0.5857121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7928033124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524305243346E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-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 -0.000182291 -0.000132589 -0.000272275 2 6 -0.000571294 0.000024962 0.000166192 3 6 -0.000703881 0.000221266 0.000642786 4 6 -0.000442257 0.000057211 0.000535823 5 6 -0.000078612 -0.000057235 -0.000106747 6 6 -0.000016978 -0.000135052 -0.000313512 7 1 -0.000127663 0.000085438 -0.000015092 8 1 0.000001341 -0.000025665 -0.000058025 9 1 -0.000061504 -0.000001802 0.000004090 10 6 -0.002242728 0.000824102 0.002522423 11 6 -0.001585516 -0.000300242 0.002594337 12 1 0.000005746 -0.000003599 -0.000028295 13 1 0.000014927 -0.000012161 -0.000051827 14 1 -0.000165628 -0.000025721 0.000297671 15 8 0.002579670 0.000055410 -0.002874037 16 8 0.000383695 -0.001150103 -0.000266435 17 16 0.003613703 0.000540595 -0.003268248 18 1 -0.000341366 0.000033667 0.000445350 19 1 -0.000079363 0.000001516 0.000045821 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613703 RMS 0.001063221 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 = 0.000000924 at pt 33 Maximum DWI gradient std dev = 0.015042338 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.07668 # 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 -3.061884 0.272105 -0.581122 2 6 0 -2.194570 1.199384 -0.123983 3 6 0 -0.946060 0.828715 0.550221 4 6 0 -0.637590 -0.608086 0.680606 5 6 0 -1.617092 -1.557202 0.137818 6 6 0 -2.765304 -1.144086 -0.439444 7 1 0 0.809809 1.610011 1.534469 8 1 0 -3.996002 0.546118 -1.066958 9 1 0 -2.393597 2.266572 -0.230803 10 6 0 -0.078943 1.790892 0.943963 11 6 0 0.533263 -1.056680 1.197772 12 1 0 -1.383459 -2.615995 0.245120 13 1 0 -3.502611 -1.851255 -0.819201 14 1 0 0.794466 -2.105952 1.230079 15 8 0 1.470473 1.181297 -0.598740 16 8 0 3.215001 -0.670615 -0.154402 17 16 0 1.971910 -0.159680 -0.619081 18 1 0 -0.226215 2.839877 0.720325 19 1 0 1.194064 -0.454759 1.809956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349465 0.000000 3 C 2.463019 1.466535 0.000000 4 C 2.871218 2.517638 1.475314 0.000000 5 C 2.439398 2.828566 2.512560 1.467944 0.000000 6 C 1.453833 2.432510 2.860250 2.463528 1.349921 7 H 4.610393 3.456207 2.159222 2.782805 4.227495 8 H 1.087978 2.135677 3.463709 3.957916 3.396271 9 H 2.132424 1.090831 2.184673 3.489683 3.919195 10 C 3.678387 2.442594 1.353775 2.477204 3.771671 11 C 4.225543 3.778615 2.482424 1.356316 2.449091 12 H 3.441062 3.918068 3.485747 2.185787 1.089560 13 H 2.181646 3.391268 3.948862 3.464567 2.134838 14 H 4.879246 4.657582 3.479067 2.143900 2.703659 15 O 4.622683 3.695709 2.698899 3.046728 4.192249 16 O 6.361611 5.723747 4.478717 3.942538 4.921437 17 S 5.052421 4.410412 3.295260 2.949533 3.925162 18 H 4.040821 2.697868 2.142868 3.472644 4.648457 19 H 4.935451 4.237824 2.795419 2.157290 3.451669 6 7 8 9 10 6 C 0.000000 7 H 4.925729 0.000000 8 H 2.182930 5.567325 0.000000 9 H 3.437192 3.716055 2.495360 0.000000 10 C 4.212415 1.082264 4.575655 2.638933 0.000000 11 C 3.683565 2.702051 5.311516 4.653100 2.923676 12 H 2.131816 4.932745 4.306494 5.008627 4.648742 13 H 1.089920 6.009749 2.460125 4.304954 5.300517 14 H 4.047772 3.728440 5.937882 5.605077 4.003761 15 O 4.834727 2.273951 5.523136 4.030414 2.269853 16 O 6.005786 3.720012 7.369651 6.331609 4.256230 17 S 4.841748 3.019944 6.026170 5.009502 3.233240 18 H 4.864565 1.802428 4.760988 2.435337 1.082623 19 H 4.605601 2.118211 6.017905 4.943850 2.722763 11 12 13 14 15 11 C 0.000000 12 H 2.648175 0.000000 13 H 4.581244 2.491668 0.000000 14 H 1.081778 2.444105 4.767524 0.000000 15 O 3.018999 4.824568 5.828940 3.821985 0.000000 16 O 3.028059 5.008987 6.852895 3.136234 2.582710 17 S 2.485009 4.247215 5.733398 2.931508 1.431807 18 H 3.998489 5.597461 5.925506 5.075713 2.714695 19 H 1.083391 3.709889 5.560703 1.795097 2.924876 16 17 18 19 16 O 0.000000 17 S 1.422060 0.000000 18 H 4.993062 3.952607 0.000000 19 H 2.826568 2.567555 3.749548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401280 0.6759597 0.5840289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3945576550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579845718477E-02 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.31D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.92D-09 Max=2.60D-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 -0.000203554 -0.000150842 -0.000289840 2 6 -0.000641423 0.000003663 0.000222836 3 6 -0.000762887 0.000226695 0.000694711 4 6 -0.000483582 0.000084844 0.000588166 5 6 -0.000086627 -0.000035601 -0.000095893 6 6 0.000000539 -0.000146892 -0.000364751 7 1 -0.000126706 0.000078749 0.000011237 8 1 0.000000904 -0.000027459 -0.000061633 9 1 -0.000069600 -0.000003623 0.000013254 10 6 -0.002222787 0.000747510 0.002478215 11 6 -0.001606275 -0.000182473 0.002592113 12 1 0.000008331 -0.000000849 -0.000027612 13 1 0.000021129 -0.000014673 -0.000061554 14 1 -0.000168388 -0.000014210 0.000304006 15 8 0.002585942 0.000102896 -0.002863327 16 8 0.000397444 -0.001278329 -0.000286025 17 16 0.003774591 0.000575141 -0.003352720 18 1 -0.000331669 0.000021983 0.000434350 19 1 -0.000085383 0.000013469 0.000064466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774591 RMS 0.001080259 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 = 0.000000608 at pt 67 Maximum DWI gradient std dev = 0.011738000 at pt 71 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.34588 # 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 -3.063049 0.271407 -0.582791 2 6 0 -2.198665 1.199297 -0.122686 3 6 0 -0.950178 0.830510 0.554470 4 6 0 -0.640018 -0.607814 0.684293 5 6 0 -1.617832 -1.557384 0.137165 6 6 0 -2.765088 -1.145142 -0.441614 7 1 0 0.804494 1.613542 1.535881 8 1 0 -3.996160 0.544231 -1.071316 9 1 0 -2.398603 2.266327 -0.229523 10 6 0 -0.092193 1.794548 0.958031 11 6 0 0.523558 -1.057424 1.212573 12 1 0 -1.382810 -2.616020 0.243316 13 1 0 -3.501000 -1.852419 -0.823745 14 1 0 0.783699 -2.106659 1.249881 15 8 0 1.481740 1.181433 -0.610944 16 8 0 3.216797 -0.676387 -0.155651 17 16 0 1.980043 -0.158205 -0.626341 18 1 0 -0.248193 2.844882 0.747749 19 1 0 1.189864 -0.451759 1.814361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349012 0.000000 3 C 2.463773 1.467400 0.000000 4 C 2.872213 2.519176 1.477102 0.000000 5 C 2.439562 2.829165 2.514347 1.468724 0.000000 6 C 1.454415 2.432888 2.861692 2.464206 1.349491 7 H 4.609553 3.455634 2.157587 2.783207 4.228337 8 H 1.088019 2.135415 3.464555 3.958921 3.396124 9 H 2.132133 1.090845 2.184983 3.491185 3.919800 10 C 3.676965 2.441208 1.352172 2.479191 3.773174 11 C 4.225266 3.779710 2.483806 1.354673 2.447859 12 H 3.441350 3.918701 3.487486 2.186113 1.089594 13 H 2.181856 3.391243 3.950225 3.465319 2.134647 14 H 4.879687 4.659160 3.480932 2.143220 2.703181 15 O 4.635088 3.712694 2.719479 3.062826 4.203347 16 O 6.365314 5.731187 4.487615 3.947813 4.922959 17 S 5.061545 4.422452 3.310298 2.963888 3.935142 18 H 4.039371 2.696284 2.141923 3.475437 4.650663 19 H 4.935238 4.237955 2.794874 2.156357 3.452325 6 7 8 9 10 6 C 0.000000 7 H 4.925722 0.000000 8 H 2.183127 5.566613 0.000000 9 H 3.437647 3.715186 2.495279 0.000000 10 C 4.212499 1.081999 4.574112 2.636738 0.000000 11 C 3.682285 2.705090 5.311243 4.654674 2.928769 12 H 2.131503 4.933986 4.306395 5.009264 4.650766 13 H 1.089877 6.009825 2.459757 4.304933 5.300477 14 H 4.047167 3.731236 5.938200 5.607021 4.008962 15 O 4.845324 2.292213 5.534018 4.047165 2.305398 16 O 6.007033 3.731523 7.372591 6.340169 4.277292 17 S 4.850200 3.032525 6.033773 5.020793 3.258473 18 H 4.865145 1.801527 4.759123 2.431882 1.082477 19 H 4.605633 2.119323 6.017805 4.943941 2.724494 11 12 13 14 15 11 C 0.000000 12 H 2.646303 0.000000 13 H 4.579921 2.491673 0.000000 14 H 1.081646 2.442618 4.766887 0.000000 15 O 3.042336 4.832810 5.837571 3.842067 0.000000 16 O 3.044792 5.007767 6.852605 3.152961 2.582481 17 S 2.512280 4.255107 5.740310 2.957688 1.429396 18 H 4.004954 5.600291 5.925790 5.082784 2.757857 19 H 1.083025 3.710912 5.561085 1.795077 2.938471 16 17 18 19 16 O 0.000000 17 S 1.421134 0.000000 18 H 5.022113 3.983929 0.000000 19 H 2.835464 2.582166 3.751468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262561 0.6726763 0.5823114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9957070770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634815377674E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.73D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-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 -0.000217639 -0.000165368 -0.000295351 2 6 -0.000689170 -0.000014169 0.000272961 3 6 -0.000804060 0.000220089 0.000722360 4 6 -0.000516780 0.000110427 0.000622185 5 6 -0.000088157 -0.000015449 -0.000078399 6 6 0.000021254 -0.000152453 -0.000406222 7 1 -0.000124478 0.000070022 0.000034230 8 1 0.000000159 -0.000028522 -0.000062310 9 1 -0.000075940 -0.000005167 0.000022426 10 6 -0.002121592 0.000653962 0.002347583 11 6 -0.001559378 -0.000062154 0.002490915 12 1 0.000010454 0.000001632 -0.000025494 13 1 0.000027233 -0.000016375 -0.000069588 14 1 -0.000163020 -0.000002371 0.000296364 15 8 0.002514669 0.000141963 -0.002748708 16 8 0.000388171 -0.001356062 -0.000298727 17 16 0.003796188 0.000584238 -0.003306686 18 1 -0.000308805 0.000012117 0.000404742 19 1 -0.000089110 0.000023639 0.000077720 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796188 RMS 0.001059375 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= -0.0000076959 Current lowest Hessian eigenvalue = 0.0000446581 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009879831 at pt 71 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.61509 # 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 -3.064346 0.270552 -0.584543 2 6 0 -2.203106 1.199134 -0.121030 3 6 0 -0.954764 0.832206 0.558972 4 6 0 -0.642830 -0.607319 0.688247 5 6 0 -1.618555 -1.557462 0.136628 6 6 0 -2.764766 -1.146224 -0.444107 7 1 0 0.798350 1.616886 1.538600 8 1 0 -3.996392 0.542197 -1.075832 9 1 0 -2.404213 2.265984 -0.227571 10 6 0 -0.105062 1.797845 0.971737 11 6 0 0.514001 -1.057500 1.227198 12 1 0 -1.382009 -2.615904 0.241609 13 1 0 -3.498933 -1.853745 -0.829013 14 1 0 0.773024 -2.106684 1.269752 15 8 0 1.493004 1.181810 -0.622977 16 8 0 3.218597 -0.682657 -0.156989 17 16 0 1.988448 -0.156708 -0.633693 18 1 0 -0.269304 2.849238 0.774105 19 1 0 1.184950 -0.448330 1.819606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348645 0.000000 3 C 2.464431 1.468127 0.000000 4 C 2.873046 2.520449 1.478596 0.000000 5 C 2.439679 2.829648 2.515851 1.469386 0.000000 6 C 1.454898 2.433218 2.862946 2.464803 1.349136 7 H 4.608771 3.455087 2.156108 2.783378 4.228882 8 H 1.088055 2.135202 3.465284 3.959765 3.395988 9 H 2.131889 1.090854 2.185239 3.492429 3.920285 10 C 3.675867 2.440161 1.350862 2.480802 3.774408 11 C 4.225009 3.780581 2.484912 1.353289 2.446856 12 H 3.441572 3.919212 3.488943 2.186386 1.089621 13 H 2.182034 3.391236 3.951409 3.465975 2.134495 14 H 4.880069 4.660478 3.482460 2.142635 2.702826 15 O 4.647721 3.730078 2.740583 3.079299 4.214548 16 O 6.369206 5.739103 4.497149 3.953571 4.924382 17 S 5.071065 4.435117 3.326093 2.978960 3.945374 18 H 4.038292 2.695125 2.141158 3.477741 4.652511 19 H 4.934901 4.237822 2.794163 2.155466 3.452859 6 7 8 9 10 6 C 0.000000 7 H 4.925617 0.000000 8 H 2.183288 5.565946 0.000000 9 H 3.438030 3.714444 2.495200 0.000000 10 C 4.212622 1.081773 4.572925 2.635069 0.000000 11 C 3.681229 2.707429 5.310991 4.655950 2.932831 12 H 2.131240 4.934842 4.306304 5.009776 4.652404 13 H 1.089835 6.009785 2.459456 4.304917 5.300489 14 H 4.046697 3.733349 5.938490 5.608657 4.013128 15 O 4.855960 2.311764 5.545057 4.064490 2.340177 16 O 6.008158 3.744399 7.375677 6.349445 4.298095 17 S 4.858820 3.046446 6.041711 5.032876 3.283363 18 H 4.865705 1.800841 4.757719 2.429274 1.082340 19 H 4.605617 2.119798 6.017559 4.943736 2.725494 11 12 13 14 15 11 C 0.000000 12 H 2.644780 0.000000 13 H 4.578827 2.491683 0.000000 14 H 1.081522 2.441424 4.766384 0.000000 15 O 3.065307 4.841059 5.846067 3.861993 0.000000 16 O 3.061262 5.006187 6.851882 3.169270 2.582838 17 S 2.539357 4.263072 5.747125 2.983750 1.427309 18 H 4.010170 5.602628 5.926090 5.088544 2.799622 19 H 1.082685 3.711837 5.561397 1.795037 2.952705 16 17 18 19 16 O 0.000000 17 S 1.420259 0.000000 18 H 5.050413 4.014356 0.000000 19 H 2.845621 2.597947 3.752584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126631 0.6693232 0.5805618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5976907138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687691438515E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-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 -0.000225191 -0.000175279 -0.000291486 2 6 -0.000719101 -0.000028205 0.000313937 3 6 -0.000828361 0.000207960 0.000732181 4 6 -0.000540175 0.000131105 0.000641808 5 6 -0.000085997 0.000001186 -0.000058019 6 6 0.000043556 -0.000153978 -0.000437203 7 1 -0.000120777 0.000060728 0.000052460 8 1 -0.000000740 -0.000029028 -0.000060840 9 1 -0.000080663 -0.000006448 0.000030808 10 6 -0.001979756 0.000560617 0.002170116 11 6 -0.001472070 0.000046189 0.002330321 12 1 0.000012043 0.000003675 -0.000022516 13 1 0.000032893 -0.000017270 -0.000075766 14 1 -0.000152169 0.000008275 0.000279105 15 8 0.002404221 0.000170849 -0.002574024 16 8 0.000363336 -0.001391169 -0.000306120 17 16 0.003718872 0.000573583 -0.003175688 18 1 -0.000279536 0.000005343 0.000364964 19 1 -0.000090384 0.000031866 0.000085963 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718872 RMS 0.001015230 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 = 0.000000234 at pt 33 Maximum DWI gradient std dev = 0.008539704 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.88430 # 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 -3.065771 0.269551 -0.586361 2 6 0 -2.207909 1.198906 -0.119017 3 6 0 -0.959806 0.833830 0.563737 4 6 0 -0.646013 -0.606622 0.692489 5 6 0 -1.619263 -1.557452 0.136212 6 6 0 -2.764310 -1.147341 -0.446925 7 1 0 0.791462 1.620026 1.542495 8 1 0 -3.996715 0.540006 -1.080459 9 1 0 -2.410457 2.265550 -0.224921 10 6 0 -0.117599 1.800833 0.985055 11 6 0 0.504610 -1.056942 1.241576 12 1 0 -1.381066 -2.615663 0.240032 13 1 0 -3.496384 -1.855226 -0.835022 14 1 0 0.762599 -2.106032 1.289415 15 8 0 1.504338 1.182394 -0.634811 16 8 0 3.220375 -0.689393 -0.158426 17 16 0 1.997091 -0.155194 -0.641107 18 1 0 -0.289449 2.853017 0.799152 19 1 0 1.179420 -0.444456 1.825553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348347 0.000000 3 C 2.465000 1.468739 0.000000 4 C 2.873738 2.521506 1.479846 0.000000 5 C 2.439762 2.830045 2.517120 1.469945 0.000000 6 C 1.455302 2.433511 2.864037 2.465325 1.348842 7 H 4.608043 3.454590 2.154765 2.783308 4.229137 8 H 1.088087 2.135028 3.465909 3.960468 3.395865 9 H 2.131686 1.090858 2.185450 3.493462 3.920682 10 C 3.675037 2.439404 1.349784 2.482067 3.775396 11 C 4.224756 3.781246 2.485759 1.352116 2.446053 12 H 3.441746 3.919632 3.490164 2.186611 1.089645 13 H 2.182186 3.391246 3.952440 3.466543 2.134373 14 H 4.880405 4.661568 3.483687 2.142134 2.702607 15 O 4.660636 3.747946 2.762249 3.096177 4.225886 16 O 6.373252 5.747478 4.507288 3.959781 4.925692 17 S 5.080943 4.448392 3.342613 2.994705 3.955827 18 H 4.037563 2.694366 2.140541 3.479600 4.654045 19 H 4.934449 4.237450 2.793292 2.154608 3.453296 6 7 8 9 10 6 C 0.000000 7 H 4.925406 0.000000 8 H 2.183420 5.565337 0.000000 9 H 3.438360 3.713859 2.495127 0.000000 10 C 4.212764 1.081583 4.572043 2.633857 0.000000 11 C 3.680360 2.709058 5.310745 4.656950 2.935954 12 H 2.131020 4.935316 4.306223 5.010196 4.653692 13 H 1.089795 6.009625 2.459208 4.304910 5.300532 14 H 4.046363 3.734755 5.938761 5.610011 4.016339 15 O 4.866654 2.332461 5.556334 4.082506 2.374260 16 O 6.009111 3.758480 7.378886 6.359433 4.318663 17 S 4.867545 3.061547 6.049962 5.045760 3.307924 18 H 4.866262 1.800331 4.756762 2.427452 1.082212 19 H 4.605562 2.119604 6.017178 4.943257 2.725806 11 12 13 14 15 11 C 0.000000 12 H 2.643572 0.000000 13 H 4.577933 2.491701 0.000000 14 H 1.081405 2.440538 4.766033 0.000000 15 O 3.087865 4.849344 5.854438 3.881567 0.000000 16 O 3.077415 5.004253 6.850679 3.184929 2.583663 17 S 2.566153 4.271095 5.753779 3.009427 1.425478 18 H 4.014230 5.604525 5.926425 5.093066 2.839877 19 H 1.082375 3.712694 5.561661 1.794998 2.967423 16 17 18 19 16 O 0.000000 17 S 1.419428 0.000000 18 H 5.077843 4.043753 0.000000 19 H 2.856863 2.614702 3.752919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993653 0.6659127 0.5787809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2014669836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737621759811E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.14D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-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 -0.000227219 -0.000180768 -0.000280705 2 6 -0.000734532 -0.000038970 0.000345005 3 6 -0.000837395 0.000193805 0.000728478 4 6 -0.000553194 0.000146161 0.000648905 5 6 -0.000081815 0.000013994 -0.000037455 6 6 0.000065479 -0.000152701 -0.000457260 7 1 -0.000115858 0.000052069 0.000065513 8 1 -0.000001653 -0.000029091 -0.000057938 9 1 -0.000083874 -0.000007547 0.000037912 10 6 -0.001822745 0.000477257 0.001972325 11 6 -0.001362948 0.000135183 0.002138616 12 1 0.000013121 0.000005263 -0.000019147 13 1 0.000037850 -0.000017434 -0.000079957 14 1 -0.000138170 0.000016891 0.000256034 15 8 0.002277927 0.000190857 -0.002369095 16 8 0.000329183 -0.001391709 -0.000309047 17 16 0.003574022 0.000547103 -0.002993617 18 1 -0.000248678 0.000001654 0.000321407 19 1 -0.000089502 0.000037983 0.000090027 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574022 RMS 0.000957874 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007514120 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.15351 # 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 -3.067317 0.268412 -0.588231 2 6 0 -2.213082 1.198617 -0.116654 3 6 0 -0.965290 0.835406 0.568767 4 6 0 -0.649544 -0.605740 0.697023 5 6 0 -1.619955 -1.557368 0.135923 6 6 0 -2.763703 -1.148495 -0.450060 7 1 0 0.783914 1.622990 1.547413 8 1 0 -3.997141 0.537650 -1.085156 9 1 0 -2.417356 2.265029 -0.221567 10 6 0 -0.129858 1.803574 0.997963 11 6 0 0.495403 -1.055801 1.255643 12 1 0 -1.379990 -2.615310 0.238607 13 1 0 -3.493341 -1.856850 -0.841763 14 1 0 0.752545 -2.104738 1.308631 15 8 0 1.515809 1.183158 -0.646417 16 8 0 3.222108 -0.696559 -0.159964 17 16 0 2.005930 -0.153677 -0.648556 18 1 0 -0.308619 2.856315 0.822748 19 1 0 1.173365 -0.440155 1.832078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348104 0.000000 3 C 2.465491 1.469255 0.000000 4 C 2.874308 2.522385 1.480894 0.000000 5 C 2.439821 2.830379 2.518195 1.470417 0.000000 6 C 1.455643 2.433778 2.864988 2.465775 1.348596 7 H 4.607368 3.454156 2.153543 2.783020 4.229133 8 H 1.088116 2.134886 3.466445 3.961049 3.395754 9 H 2.131519 1.090857 2.185622 3.494321 3.921016 10 C 3.674426 2.438887 1.348891 2.483029 3.776167 11 C 4.224498 3.781731 2.486380 1.351116 2.445421 12 H 3.441886 3.919986 3.491192 2.186794 1.089664 13 H 2.182318 3.391272 3.953338 3.467033 2.134276 14 H 4.880704 4.662460 3.484652 2.141708 2.702520 15 O 4.673884 3.766367 2.784503 3.113478 4.237400 16 O 6.377418 5.756289 4.517994 3.966405 4.926877 17 S 5.091134 4.462251 3.359808 3.011061 3.966460 18 H 4.037143 2.693960 2.140046 3.481072 4.655312 19 H 4.933898 4.236880 2.792285 2.153780 3.453657 6 7 8 9 10 6 C 0.000000 7 H 4.925100 0.000000 8 H 2.183529 5.564788 0.000000 9 H 3.438649 3.713439 2.495064 0.000000 10 C 4.212912 1.081426 4.571415 2.633029 0.000000 11 C 3.679645 2.710035 5.310497 4.657706 2.938261 12 H 2.130838 4.935447 4.306156 5.010548 4.654674 13 H 1.089757 6.009356 2.459001 4.304913 5.300597 14 H 4.046158 3.735499 5.939019 5.611117 4.018713 15 O 4.877436 2.354148 5.567925 4.101308 2.407721 16 O 6.009853 3.773624 7.382195 6.370114 4.339025 17 S 4.876317 3.077685 6.058500 5.059438 3.332184 18 H 4.866824 1.799960 4.756206 2.426311 1.082090 19 H 4.605475 2.118790 6.016684 4.942545 2.725519 11 12 13 14 15 11 C 0.000000 12 H 2.642637 0.000000 13 H 4.577212 2.491729 0.000000 14 H 1.081295 2.439947 4.765836 0.000000 15 O 3.109984 4.857703 5.862713 3.900647 0.000000 16 O 3.093206 5.001977 6.848970 3.199763 2.584846 17 S 2.592585 4.279153 5.760219 3.034501 1.423851 18 H 4.017275 5.606044 5.926802 5.096489 2.878617 19 H 1.082095 3.713499 5.561888 1.794972 2.982508 16 17 18 19 16 O 0.000000 17 S 1.418637 0.000000 18 H 5.104378 4.072091 0.000000 19 H 2.869029 2.632258 3.752564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863688 0.6624569 0.5769689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8076407444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784201280180E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-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 -0.000224948 -0.000182455 -0.000265044 2 6 -0.000738080 -0.000047232 0.000366351 3 6 -0.000833117 0.000179486 0.000714215 4 6 -0.000555955 0.000155981 0.000644524 5 6 -0.000076442 0.000023485 -0.000018667 6 6 0.000085232 -0.000149400 -0.000466440 7 1 -0.000110160 0.000044773 0.000073698 8 1 -0.000002481 -0.000028799 -0.000054168 9 1 -0.000085683 -0.000008554 0.000043491 10 6 -0.001666084 0.000408257 0.001771779 11 6 -0.001244748 0.000202516 0.001935590 12 1 0.000013774 0.000006447 -0.000015759 13 1 0.000041906 -0.000016984 -0.000082081 14 1 -0.000122879 0.000023192 0.000230222 15 8 0.002149306 0.000203950 -0.002153920 16 8 0.000290458 -0.001365494 -0.000308080 17 16 0.003386054 0.000508431 -0.002785057 18 1 -0.000219283 0.000000395 0.000278463 19 1 -0.000086870 0.000042006 0.000090884 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386054 RMS 0.000894148 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006711308 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.42272 # 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 -3.068979 0.267143 -0.590133 2 6 0 -2.218623 1.198270 -0.113954 3 6 0 -0.971191 0.836951 0.574053 4 6 0 -0.653394 -0.604691 0.701833 5 6 0 -1.620629 -1.557219 0.135756 6 6 0 -2.762937 -1.149688 -0.453488 7 1 0 0.775782 1.625838 1.553192 8 1 0 -3.997677 0.535128 -1.089888 9 1 0 -2.424910 2.264422 -0.217525 10 6 0 -0.141895 1.806138 1.010451 11 6 0 0.486398 -1.054140 1.269346 12 1 0 -1.378789 -2.614856 0.237346 13 1 0 -3.489813 -1.858605 -0.849190 14 1 0 0.742945 -2.102859 1.327213 15 8 0 1.527483 1.184089 -0.657771 16 8 0 3.223777 -0.704112 -0.161603 17 16 0 2.014926 -0.152174 -0.656015 18 1 0 -0.326885 2.859239 0.844843 19 1 0 1.166874 -0.435472 1.839077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347905 0.000000 3 C 2.465912 1.469691 0.000000 4 C 2.874773 2.523117 1.481773 0.000000 5 C 2.439862 2.830667 2.519112 1.470815 0.000000 6 C 1.455933 2.434023 2.865820 2.466163 1.348390 7 H 4.606742 3.453788 2.152434 2.782555 4.228920 8 H 1.088141 2.134768 3.466903 3.961525 3.395656 9 H 2.131381 1.090853 2.185765 3.495039 3.921303 10 C 3.673989 2.438563 1.348147 2.483741 3.776760 11 C 4.224234 3.782065 2.486810 1.350260 2.444929 12 H 3.442002 3.920289 3.492059 2.186941 1.089680 13 H 2.182433 3.391310 3.954124 3.467455 2.134198 14 H 4.880972 4.663186 3.485397 2.141348 2.702550 15 O 4.687518 3.785400 2.807360 3.131211 4.249125 16 O 6.381673 5.765505 4.529218 3.973394 4.927929 17 S 5.101593 4.476658 3.377621 3.027945 3.977224 18 H 4.036979 2.693842 2.139651 3.482222 4.656359 19 H 4.933272 4.236157 2.791176 2.152982 3.453953 6 7 8 9 10 6 C 0.000000 7 H 4.924717 0.000000 8 H 2.183619 5.564299 0.000000 9 H 3.438907 3.713173 2.495009 0.000000 10 C 4.213061 1.081298 4.570989 2.632510 0.000000 11 C 3.679057 2.710460 5.310244 4.658257 2.939893 12 H 2.130688 4.935293 4.306103 5.010851 4.655404 13 H 1.089722 6.009000 2.458825 4.304924 5.300675 14 H 4.046065 3.735683 5.939263 5.612011 4.020390 15 O 4.888348 2.376669 5.579899 4.120964 2.440642 16 O 6.010364 3.789706 7.385582 6.381456 4.359222 17 S 4.885081 3.094737 6.067290 5.073888 3.356183 18 H 4.867392 1.799697 4.755984 2.425725 1.081975 19 H 4.605363 2.117470 6.016102 4.941654 2.724758 11 12 13 14 15 11 C 0.000000 12 H 2.641928 0.000000 13 H 4.576638 2.491766 0.000000 14 H 1.081192 2.439612 4.765777 0.000000 15 O 3.131662 4.866173 5.870936 3.919144 0.000000 16 O 3.108598 4.999372 6.846745 3.213657 2.586290 17 S 2.618579 4.287213 5.766400 3.058807 1.422392 18 H 4.019474 5.607252 5.927218 5.098984 2.915932 19 H 1.081846 3.714251 5.562087 1.794966 2.997876 16 17 18 19 16 O 0.000000 17 S 1.417886 0.000000 18 H 5.130069 4.099421 0.000000 19 H 2.881968 2.650458 3.751657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736728 0.6589680 0.5751255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4165619283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827315077368E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-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 -0.000219669 -0.000181117 -0.000246057 2 6 -0.000731960 -0.000053674 0.000378555 3 6 -0.000817709 0.000165964 0.000691589 4 6 -0.000549160 0.000161428 0.000629723 5 6 -0.000070201 0.000030418 -0.000003022 6 6 0.000101511 -0.000144616 -0.000465241 7 1 -0.000104119 0.000039115 0.000077777 8 1 -0.000003190 -0.000028231 -0.000049930 9 1 -0.000086221 -0.000009527 0.000047463 10 6 -0.001518600 0.000354206 0.001579742 11 6 -0.001125967 0.000249247 0.001734575 12 1 0.000014124 0.000007311 -0.000012642 13 1 0.000044940 -0.000016065 -0.000082179 14 1 -0.000107648 0.000027301 0.000203951 15 8 0.002025516 0.000211879 -0.001941545 16 8 0.000250525 -0.001319793 -0.000303712 17 16 0.003173812 0.000461312 -0.002567294 18 1 -0.000192969 0.000000712 0.000238819 19 1 -0.000083014 0.000044131 0.000089428 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173812 RMS 0.000828638 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006096261 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.69193 # 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 -3.070751 0.265751 -0.592046 2 6 0 -2.224522 1.197867 -0.110937 3 6 0 -0.977476 0.838480 0.579573 4 6 0 -0.657522 -0.603488 0.706888 5 6 0 -1.621277 -1.557012 0.135702 6 6 0 -2.762012 -1.150920 -0.457172 7 1 0 0.767134 1.628651 1.559678 8 1 0 -3.998329 0.532440 -1.094619 9 1 0 -2.433105 2.263726 -0.212834 10 6 0 -0.153769 1.808593 1.022518 11 6 0 0.477611 -1.052028 1.282646 12 1 0 -1.377464 -2.614311 0.236244 13 1 0 -3.485824 -1.860478 -0.857224 14 1 0 0.733849 -2.100465 1.345027 15 8 0 1.539420 1.185175 -0.668852 16 8 0 3.225367 -0.712007 -0.163340 17 16 0 2.024035 -0.150706 -0.663463 18 1 0 -0.344367 2.861894 0.865462 19 1 0 1.160027 -0.430467 1.846457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347743 0.000000 3 C 2.466275 1.470063 0.000000 4 C 2.875149 2.523728 1.482515 0.000000 5 C 2.439890 2.830918 2.519898 1.471151 0.000000 6 C 1.456183 2.434250 2.866552 2.466495 1.348216 7 H 4.606167 3.453481 2.151427 2.781967 4.228554 8 H 1.088165 2.134671 3.467295 3.961913 3.395567 9 H 2.131267 1.090846 2.185884 3.495640 3.921554 10 C 3.673685 2.438385 1.347521 2.484256 3.777211 11 C 4.223966 3.782277 2.487088 1.349523 2.444548 12 H 3.442099 3.920554 3.492797 2.187060 1.089694 13 H 2.182535 3.391357 3.954816 3.467818 2.134135 14 H 4.881211 4.663773 3.485965 2.141045 2.702670 15 O 4.701586 3.805087 2.830817 3.149370 4.261092 16 O 6.385992 5.775088 4.540904 3.980691 4.928835 17 S 5.112277 4.491566 3.395981 3.045262 3.988065 18 H 4.037011 2.693941 2.139337 3.483114 4.657229 19 H 4.932596 4.235331 2.790007 2.152217 3.454191 6 7 8 9 10 6 C 0.000000 7 H 4.924284 0.000000 8 H 2.183694 5.563867 0.000000 9 H 3.439141 3.713037 2.494960 0.000000 10 C 4.213209 1.081195 4.570720 2.632225 0.000000 11 C 3.678573 2.710464 5.309987 4.658643 2.940997 12 H 2.130566 4.934927 4.306062 5.011117 4.655936 13 H 1.089688 6.008585 2.458673 4.304941 5.300765 14 H 4.046060 3.735437 5.939493 5.612726 4.021519 15 O 4.899435 2.399884 5.592317 4.141519 2.473110 16 O 6.010631 3.806623 7.389026 6.393413 4.379297 17 S 4.893794 3.112598 6.076302 5.089070 3.379972 18 H 4.867961 1.799516 4.756019 2.425562 1.081867 19 H 4.605231 2.115792 6.015460 4.940643 2.723660 11 12 13 14 15 11 C 0.000000 12 H 2.641398 0.000000 13 H 4.576183 2.491810 0.000000 14 H 1.081096 2.439484 4.765831 0.000000 15 O 3.152913 4.874782 5.879164 3.937015 0.000000 16 O 3.123564 4.996447 6.844015 3.226554 2.587906 17 S 2.644078 4.295232 5.772297 3.082235 1.421076 18 H 4.021005 5.608210 5.927664 5.100739 2.951976 19 H 1.081626 3.714946 5.562262 1.794980 3.013473 16 17 18 19 16 O 0.000000 17 S 1.417173 0.000000 18 H 5.155017 4.125857 0.000000 19 H 2.895544 2.669171 3.750359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612729 0.6554568 0.5732504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0284102328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867028731790E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-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 -0.000212621 -0.000177535 -0.000224876 2 6 -0.000718068 -0.000058757 0.000382389 3 6 -0.000793490 0.000153670 0.000662427 4 6 -0.000534054 0.000163470 0.000605899 5 6 -0.000063141 0.000035491 0.000008668 6 6 0.000113561 -0.000138773 -0.000454675 7 1 -0.000098084 0.000035004 0.000078725 8 1 -0.000003800 -0.000027464 -0.000045477 9 1 -0.000085632 -0.000010486 0.000049860 10 6 -0.001384593 0.000313377 0.001402907 11 6 -0.001012049 0.000278405 0.001544008 12 1 0.000014301 0.000007935 -0.000010000 13 1 0.000046901 -0.000014836 -0.000080421 14 1 -0.000093342 0.000029586 0.000178773 15 8 0.001909732 0.000215952 -0.001740075 16 8 0.000211568 -0.001261060 -0.000296455 17 16 0.002951550 0.000409488 -0.002351927 18 1 -0.000170330 0.000001839 0.000203823 19 1 -0.000078409 0.000044695 0.000086428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951550 RMS 0.000764328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005655130 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.96115 # 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 -3.072634 0.264245 -0.593949 2 6 0 -2.230759 1.197407 -0.107630 3 6 0 -0.984107 0.840005 0.585296 4 6 0 -0.661882 -0.602144 0.712141 5 6 0 -1.621889 -1.556752 0.135744 6 6 0 -2.760939 -1.152189 -0.461064 7 1 0 0.758025 1.631509 1.566736 8 1 0 -3.999107 0.529587 -1.099311 9 1 0 -2.441909 2.262939 -0.207554 10 6 0 -0.165539 1.811003 1.034180 11 6 0 0.469050 -1.049532 1.295516 12 1 0 -1.376010 -2.613679 0.235282 13 1 0 -3.481419 -1.862458 -0.865757 14 1 0 0.725275 -2.097629 1.361994 15 8 0 1.551669 1.186409 -0.679646 16 8 0 3.226864 -0.720200 -0.165166 17 16 0 2.033219 -0.149293 -0.670883 18 1 0 -0.361216 2.864372 0.884694 19 1 0 1.152894 -0.425204 1.854146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347608 0.000000 3 C 2.466588 1.470382 0.000000 4 C 2.875452 2.524240 1.483143 0.000000 5 C 2.439906 2.831138 2.520576 1.471435 0.000000 6 C 1.456399 2.434462 2.867200 2.466780 1.348068 7 H 4.605639 3.453227 2.150518 2.781309 4.228089 8 H 1.088187 2.134588 3.467633 3.962227 3.395488 9 H 2.131171 1.090838 2.185986 3.496145 3.921775 10 C 3.673482 2.438313 1.346993 2.484622 3.777555 11 C 4.223696 3.782397 2.487253 1.348885 2.444253 12 H 3.442180 3.920786 3.493427 2.187154 1.089706 13 H 2.182624 3.391412 3.955430 3.468132 2.134084 14 H 4.881421 4.664247 3.486394 2.140791 2.702853 15 O 4.716133 3.825453 2.854862 3.167934 4.273320 16 O 6.390356 5.784996 4.552989 3.988227 4.929581 17 S 5.123150 4.506924 3.414814 3.062908 3.998925 18 H 4.037181 2.694193 2.139087 3.483807 4.657956 19 H 4.931896 4.234448 2.788819 2.151487 3.454378 6 7 8 9 10 6 C 0.000000 7 H 4.923826 0.000000 8 H 2.183756 5.563483 0.000000 9 H 3.439352 3.713002 2.494916 0.000000 10 C 4.213356 1.081112 4.570564 2.632111 0.000000 11 C 3.678172 2.710175 5.309731 4.658901 2.941711 12 H 2.130465 4.934420 4.306031 5.011351 4.656317 13 H 1.089655 6.008137 2.458541 4.304963 5.300862 14 H 4.046120 3.734898 5.939703 5.613295 4.022241 15 O 4.910745 2.423679 5.605234 4.162986 2.505219 16 O 6.010654 3.824289 7.392513 6.405927 4.399297 17 S 4.902426 3.131185 6.085506 5.104929 3.403607 18 H 4.868521 1.799397 4.756233 2.425698 1.081767 19 H 4.605084 2.113905 6.014786 4.939567 2.722358 11 12 13 14 15 11 C 0.000000 12 H 2.641003 0.000000 13 H 4.575823 2.491861 0.000000 14 H 1.081008 2.439505 4.765968 0.000000 15 O 3.173761 4.883550 5.887462 3.954254 0.000000 16 O 3.138087 4.993202 6.840807 3.238438 2.589618 17 S 2.669041 4.303159 5.777902 3.104726 1.419882 18 H 4.022034 5.608973 5.928125 5.101934 2.986946 19 H 1.081432 3.715575 5.562413 1.795015 3.029261 16 17 18 19 16 O 0.000000 17 S 1.416500 0.000000 18 H 5.179351 4.151543 0.000000 19 H 2.909639 2.688284 3.748823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491638 0.6519335 0.5713439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6432664396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903513115605E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-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 -0.000204863 -0.000172421 -0.000202318 2 6 -0.000698041 -0.000062735 0.000378755 3 6 -0.000762730 0.000142731 0.000628377 4 6 -0.000512283 0.000162988 0.000574850 5 6 -0.000055256 0.000039212 0.000016145 6 6 0.000121149 -0.000132231 -0.000436210 7 1 -0.000092304 0.000032139 0.000077538 8 1 -0.000004357 -0.000026566 -0.000040963 9 1 -0.000084066 -0.000011415 0.000050789 10 6 -0.001265415 0.000282958 0.001244638 11 6 -0.000906180 0.000293819 0.001368667 12 1 0.000014418 0.000008388 -0.000007956 13 1 0.000047810 -0.000013444 -0.000077101 14 1 -0.000080424 0.000030501 0.000155619 15 8 0.001802795 0.000217052 -0.001554109 16 8 0.000174810 -0.001194693 -0.000286868 17 16 0.002729706 0.000356407 -0.002146235 18 1 -0.000151310 0.000003210 0.000173891 19 1 -0.000073459 0.000044099 0.000082492 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729706 RMS 0.000703062 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005376728 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 3.23038 # 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 -3.074629 0.262629 -0.595813 2 6 0 -2.237312 1.196889 -0.104074 3 6 0 -0.991046 0.841535 0.591183 4 6 0 -0.666426 -0.600670 0.717537 5 6 0 -1.622451 -1.556439 0.135855 6 6 0 -2.759737 -1.153493 -0.465108 7 1 0 0.748493 1.634483 1.574263 8 1 0 -4.000023 0.526574 -1.103921 9 1 0 -2.451276 2.262055 -0.201768 10 6 0 -0.177259 1.813419 1.045466 11 6 0 0.460722 -1.046710 1.307945 12 1 0 -1.374412 -2.612964 0.234423 13 1 0 -3.476655 -1.864532 -0.874659 14 1 0 0.717222 -2.094418 1.378077 15 8 0 1.564271 1.187786 -0.690145 16 8 0 3.228258 -0.728651 -0.167073 17 16 0 2.042446 -0.147950 -0.678262 18 1 0 -0.377585 2.866746 0.902670 19 1 0 1.145532 -0.419739 1.862086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347497 0.000000 3 C 2.466862 1.470659 0.000000 4 C 2.875694 2.524667 1.483677 0.000000 5 C 2.439912 2.831331 2.521166 1.471677 0.000000 6 C 1.456586 2.434659 2.867779 2.467025 1.347940 7 H 4.605157 3.453018 2.149699 2.780626 4.227573 8 H 1.088207 2.134518 3.467927 3.962481 3.395414 9 H 2.131090 1.090828 2.186074 3.496571 3.921969 10 C 3.673349 2.438313 1.346544 2.484883 3.777819 11 C 4.223431 3.782449 2.487337 1.348330 2.444019 12 H 3.442247 3.920989 3.493968 2.187230 1.089717 13 H 2.182704 3.391471 3.955976 3.468404 2.134042 14 H 4.881603 4.664627 3.486718 2.140579 2.703073 15 O 4.731195 3.846504 2.879468 3.186872 4.285819 16 O 6.394750 5.795181 4.565409 3.995932 4.930150 17 S 5.134182 4.522678 3.434042 3.080779 4.009751 18 H 4.037440 2.694539 2.138887 3.484347 4.658569 19 H 4.931192 4.233545 2.787647 2.150795 3.454518 6 7 8 9 10 6 C 0.000000 7 H 4.923364 0.000000 8 H 2.183807 5.563141 0.000000 9 H 3.439544 3.713039 2.494873 0.000000 10 C 4.213501 1.081046 4.570488 2.632114 0.000000 11 C 3.677835 2.709711 5.309478 4.659066 2.942151 12 H 2.130382 4.933832 4.306007 5.011558 4.656590 13 H 1.089625 6.007679 2.458427 4.304987 5.300964 14 H 4.046222 3.734189 5.939891 5.613747 4.022675 15 O 4.922324 2.447974 5.618699 4.185354 2.537064 16 O 6.010441 3.842640 7.396034 6.418928 4.419267 17 S 4.910958 3.150437 6.094883 5.121398 3.427142 18 H 4.869064 1.799322 4.756561 2.426032 1.081675 19 H 4.604927 2.111944 6.014104 4.938476 2.720963 11 12 13 14 15 11 C 0.000000 12 H 2.640704 0.000000 13 H 4.575536 2.491915 0.000000 14 H 1.080927 2.439624 4.766159 0.000000 15 O 3.194238 4.892483 5.895899 3.970881 0.000000 16 O 3.152157 4.989630 6.837160 3.249325 2.591367 17 S 2.693444 4.310941 5.783226 3.126258 1.418796 18 H 4.022704 5.609585 5.928586 5.102721 3.021055 19 H 1.081264 3.716133 5.562537 1.795067 3.045220 16 17 18 19 16 O 0.000000 17 S 1.415866 0.000000 18 H 5.203204 4.176637 0.000000 19 H 2.924151 2.707710 3.747179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8373400 0.6484066 0.5694062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2611705366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936994127437E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-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 -0.000197179 -0.000166383 -0.000179064 2 6 -0.000673274 -0.000065718 0.000368712 3 6 -0.000727518 0.000133115 0.000591038 4 6 -0.000485667 0.000160680 0.000538609 5 6 -0.000046596 0.000041923 0.000019649 6 6 0.000124472 -0.000125294 -0.000411619 7 1 -0.000086917 0.000030147 0.000075064 8 1 -0.000004911 -0.000025598 -0.000036486 9 1 -0.000081684 -0.000012270 0.000050420 10 6 -0.001160678 0.000259957 0.001105922 11 6 -0.000809928 0.000299264 0.001210741 12 1 0.000014548 0.000008722 -0.000006539 13 1 0.000047745 -0.000012019 -0.000072587 14 1 -0.000069066 0.000030487 0.000134940 15 8 0.001704282 0.000215852 -0.001385800 16 8 0.000140857 -0.001124972 -0.000275507 17 16 0.002515491 0.000304906 -0.001954380 18 1 -0.000135499 0.000004475 0.000148836 19 1 -0.000068478 0.000042723 0.000078051 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515491 RMS 0.000645881 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005242128 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 3.49960 # 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 -3.076741 0.260911 -0.597612 2 6 0 -2.244148 1.196313 -0.100314 3 6 0 -0.998251 0.843077 0.597192 4 6 0 -0.671104 -0.599073 0.723018 5 6 0 -1.622948 -1.556077 0.136008 6 6 0 -2.758428 -1.154828 -0.469242 7 1 0 0.738565 1.637622 1.582187 8 1 0 -4.001093 0.523403 -1.108403 9 1 0 -2.461147 2.261075 -0.195577 10 6 0 -0.188980 1.815876 1.056417 11 6 0 0.452625 -1.043613 1.319932 12 1 0 -1.372653 -2.612169 0.233620 13 1 0 -3.471597 -1.866693 -0.883796 14 1 0 0.709674 -2.090890 1.393279 15 8 0 1.577253 1.189299 -0.700349 16 8 0 3.229537 -0.737326 -0.169048 17 16 0 2.051688 -0.146691 -0.685591 18 1 0 -0.393619 2.869073 0.919542 19 1 0 1.137985 -0.414117 1.870231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347402 0.000000 3 C 2.467102 1.470901 0.000000 4 C 2.875886 2.525025 1.484135 0.000000 5 C 2.439909 2.831499 2.521682 1.471884 0.000000 6 C 1.456749 2.434842 2.868297 2.467239 1.347829 7 H 4.604716 3.452845 2.148964 2.779954 4.227042 8 H 1.088226 2.134457 3.468185 3.962686 3.395345 9 H 2.131019 1.090817 2.186153 3.496929 3.922139 10 C 3.673267 2.438360 1.346160 2.485072 3.778027 11 C 4.223171 3.782453 2.487367 1.347846 2.443829 12 H 3.442303 3.921167 3.494437 2.187290 1.089728 13 H 2.182776 3.391531 3.956466 3.468641 2.134007 14 H 4.881757 4.664931 3.486965 2.140401 2.703309 15 O 4.746801 3.868230 2.904601 3.206144 4.298590 16 O 6.399163 5.805593 4.578099 4.003736 4.930520 17 S 5.145353 4.538767 3.453592 3.098778 4.020490 18 H 4.037748 2.694938 2.138726 3.484775 4.659091 19 H 4.930500 4.232654 2.786516 2.150143 3.454614 6 7 8 9 10 6 C 0.000000 7 H 4.922915 0.000000 8 H 2.183850 5.562833 0.000000 9 H 3.439718 3.713125 2.494832 0.000000 10 C 4.213642 1.080994 4.570464 2.632192 0.000000 11 C 3.677550 2.709162 5.309233 4.659162 2.942410 12 H 2.130312 4.933214 4.305988 5.011739 4.656787 13 H 1.089595 6.007226 2.458327 4.305011 5.301068 14 H 4.046347 3.733406 5.940056 5.614104 4.022919 15 O 4.934215 2.472724 5.632750 4.208584 2.568736 16 O 6.010004 3.861625 7.399583 6.432340 4.439242 17 S 4.919386 3.170312 6.104420 5.138397 3.450631 18 H 4.869581 1.799281 4.756953 2.426484 1.081589 19 H 4.604761 2.110009 6.013429 4.937405 2.719559 11 12 13 14 15 11 C 0.000000 12 H 2.640470 0.000000 13 H 4.575303 2.491971 0.000000 14 H 1.080854 2.439801 4.766379 0.000000 15 O 3.214377 4.901572 5.904544 3.986931 0.000000 16 O 3.165773 4.985713 6.833121 3.259251 2.593108 17 S 2.717276 4.318523 5.788296 3.146841 1.417807 18 H 4.023127 5.610082 5.929036 5.103226 3.054509 19 H 1.081117 3.716616 5.562634 1.795133 3.061337 16 17 18 19 16 O 0.000000 17 S 1.415272 0.000000 18 H 5.226701 4.201287 0.000000 19 H 2.938999 2.727379 3.745525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257973 0.6448832 0.5674384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8821591737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967720134344E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-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 -0.000190022 -0.000159905 -0.000155764 2 6 -0.000644987 -0.000067757 0.000353485 3 6 -0.000689653 0.000124666 0.000551884 4 6 -0.000455981 0.000157088 0.000499258 5 6 -0.000037365 0.000043824 0.000019821 6 6 0.000124026 -0.000118214 -0.000382781 7 1 -0.000081990 0.000028684 0.000071951 8 1 -0.000005492 -0.000024603 -0.000032128 9 1 -0.000078647 -0.000013002 0.000048967 10 6 -0.001069021 0.000241807 0.000986132 11 6 -0.000723759 0.000297925 0.001070591 12 1 0.000014728 0.000008976 -0.000005704 13 1 0.000046838 -0.000010653 -0.000067275 14 1 -0.000059247 0.000029902 0.000116851 15 8 0.001613282 0.000212775 -0.001235626 16 8 0.000109804 -0.001054990 -0.000262944 17 16 0.002313534 0.000257123 -0.001778332 18 1 -0.000122377 0.000005462 0.000128163 19 1 -0.000063671 0.000040892 0.000073451 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313534 RMS 0.000593267 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005228374 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 3.76883 # 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 -3.078976 0.259094 -0.599318 2 6 0 -2.251233 1.195680 -0.096400 3 6 0 -1.005683 0.844635 0.603279 4 6 0 -0.675873 -0.597363 0.728526 5 6 0 -1.623365 -1.555665 0.136172 6 6 0 -2.757038 -1.156193 -0.473407 7 1 0 0.728255 1.640955 1.590469 8 1 0 -4.002334 0.520079 -1.112711 9 1 0 -2.471454 2.259995 -0.189090 10 6 0 -0.200742 1.818399 1.067079 11 6 0 0.444756 -1.040279 1.331487 12 1 0 -1.370712 -2.611295 0.232819 13 1 0 -3.466314 -1.868932 -0.893035 14 1 0 0.702607 -2.087091 1.407629 15 8 0 1.590632 1.190944 -0.710264 16 8 0 3.230692 -0.746196 -0.171081 17 16 0 2.060923 -0.145521 -0.692861 18 1 0 -0.409441 2.871390 0.935468 19 1 0 1.130287 -0.408370 1.878548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347323 0.000000 3 C 2.467315 1.471114 0.000000 4 C 2.876038 2.525325 1.484527 0.000000 5 C 2.439898 2.831644 2.522135 1.472062 0.000000 6 C 1.456892 2.435011 2.868765 2.467424 1.347731 7 H 4.604315 3.452701 2.148304 2.779315 4.226521 8 H 1.088245 2.134404 3.468412 3.962850 3.395279 9 H 2.130956 1.090805 2.186224 3.497231 3.922284 10 C 3.673220 2.438437 1.345829 2.485211 3.778194 11 C 4.222921 3.782423 2.487360 1.347421 2.443670 12 H 3.442347 3.921321 3.494845 2.187338 1.089738 13 H 2.182841 3.391591 3.956906 3.468848 2.133978 14 H 4.881885 4.665175 3.487156 2.140252 2.703547 15 O 4.762971 3.890601 2.930217 3.225710 4.311623 16 O 6.403586 5.816181 4.590996 4.011569 4.930671 17 S 5.156648 4.555137 3.473393 3.116817 4.031101 18 H 4.038078 2.695358 2.138595 3.485119 4.659539 19 H 4.929830 4.231793 2.785444 2.149530 3.454672 6 7 8 9 10 6 C 0.000000 7 H 4.922488 0.000000 8 H 2.183887 5.562556 0.000000 9 H 3.439874 3.713243 2.494791 0.000000 10 C 4.213780 1.080953 4.570473 2.632318 0.000000 11 C 3.677303 2.708590 5.308995 4.659210 2.942553 12 H 2.130253 4.932596 4.305972 5.011896 4.656931 13 H 1.089567 6.006788 2.458241 4.305034 5.301171 14 H 4.046482 3.732616 5.940196 5.614386 4.023042 15 O 4.946452 2.497914 5.647415 4.232616 2.600321 16 O 6.009360 3.881203 7.403161 6.446082 4.459251 17 S 4.927714 3.190783 6.114113 5.155844 3.474118 18 H 4.870068 1.799263 4.757372 2.427001 1.081511 19 H 4.604588 2.108163 6.012774 4.936379 2.718202 11 12 13 14 15 11 C 0.000000 12 H 2.640281 0.000000 13 H 4.575110 2.492027 0.000000 14 H 1.080787 2.440004 4.766608 0.000000 15 O 3.234213 4.910802 5.913455 4.002446 0.000000 16 O 3.178936 4.981430 6.828736 3.268262 2.594807 17 S 2.740542 4.325857 5.793147 3.166508 1.416903 18 H 4.023386 5.610489 5.929464 5.103540 3.087495 19 H 1.080989 3.717027 5.562702 1.795210 3.077608 16 17 18 19 16 O 0.000000 17 S 1.414718 0.000000 18 H 5.249947 4.225624 0.000000 19 H 2.954117 2.747239 3.743926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8145314 0.6413692 0.5654421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5062869899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000472 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995941678747E-02 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-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 -0.000183533 -0.000153338 -0.000133078 2 6 -0.000614244 -0.000068900 0.000334399 3 6 -0.000650608 0.000117192 0.000512275 4 6 -0.000424815 0.000152586 0.000458718 5 6 -0.000027868 0.000045054 0.000017539 6 6 0.000120516 -0.000111183 -0.000351522 7 1 -0.000077526 0.000027489 0.000068630 8 1 -0.000006099 -0.000023612 -0.000027967 9 1 -0.000075122 -0.000013566 0.000046677 10 6 -0.000988718 0.000226577 0.000883649 11 6 -0.000647413 0.000292219 0.000947511 12 1 0.000014951 0.000009178 -0.000005339 13 1 0.000045251 -0.000009410 -0.000061535 14 1 -0.000050853 0.000029004 0.000101249 15 8 0.001528762 0.000208176 -0.001102982 16 8 0.000081522 -0.000986820 -0.000249686 17 16 0.002126384 0.000214410 -0.001618642 18 1 -0.000111415 0.000006114 0.000111231 19 1 -0.000059173 0.000038831 0.000068874 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126384 RMS 0.000545326 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005305720 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 4.03806 # 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 -3.081340 0.257185 -0.600908 2 6 0 -2.258530 1.194990 -0.092383 3 6 0 -1.013304 0.846211 0.609403 4 6 0 -0.680692 -0.595548 0.734012 5 6 0 -1.623688 -1.555206 0.136320 6 6 0 -2.755594 -1.157585 -0.477548 7 1 0 0.717574 1.644493 1.599091 8 1 0 -4.003764 0.516607 -1.116803 9 1 0 -2.482122 2.258819 -0.182415 10 6 0 -0.212577 1.820997 1.077503 11 6 0 0.437107 -1.036741 1.342625 12 1 0 -1.368567 -2.610342 0.231971 13 1 0 -3.460872 -1.871241 -0.902255 14 1 0 0.695995 -2.083059 1.421171 15 8 0 1.604412 1.192713 -0.719899 16 8 0 3.231711 -0.755236 -0.173157 17 16 0 2.070136 -0.144441 -0.700071 18 1 0 -0.425148 2.873717 0.950603 19 1 0 1.122460 -0.402521 1.887011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347254 0.000000 3 C 2.467504 1.471304 0.000000 4 C 2.876157 2.525575 1.484866 0.000000 5 C 2.439880 2.831767 2.522535 1.472217 0.000000 6 C 1.457019 2.435167 2.869188 2.467587 1.347645 7 H 4.603951 3.452583 2.147713 2.778721 4.226024 8 H 1.088262 2.134358 3.468613 3.962981 3.395215 9 H 2.130900 1.090793 2.186289 3.497484 3.922408 10 C 3.673196 2.438532 1.345543 2.485318 3.778333 11 C 4.222681 3.782371 2.487331 1.347047 2.443533 12 H 3.442382 3.921453 3.495201 2.187376 1.089747 13 H 2.182900 3.391651 3.957303 3.469030 2.133954 14 H 4.881988 4.665369 3.487305 2.140127 2.703776 15 O 4.779712 3.913579 2.956272 3.245525 4.324905 16 O 6.408009 5.826890 4.604040 4.019371 4.930580 17 S 5.168060 4.571729 3.493381 3.134827 4.041551 18 H 4.038413 2.695780 2.138486 3.485400 4.659926 19 H 4.929187 4.230973 2.784439 2.148958 3.454697 6 7 8 9 10 6 C 0.000000 7 H 4.922090 0.000000 8 H 2.183917 5.562305 0.000000 9 H 3.440015 3.713383 2.494750 0.000000 10 C 4.213914 1.080921 4.570504 2.632473 0.000000 11 C 3.677088 2.708035 5.308768 4.659223 2.942626 12 H 2.130203 4.932000 4.305957 5.012030 4.657038 13 H 1.089540 6.006374 2.458166 4.305057 5.301272 14 H 4.046617 3.731857 5.940313 5.614607 4.023091 15 O 4.959062 2.523550 5.662711 4.257374 2.631890 16 O 6.008524 3.901339 7.406763 6.460069 4.479313 17 S 4.935955 3.211831 6.123962 5.173652 3.497641 18 H 4.870523 1.799262 4.757797 2.427544 1.081439 19 H 4.604407 2.106442 6.012144 4.935409 2.716921 11 12 13 14 15 11 C 0.000000 12 H 2.640120 0.000000 13 H 4.574945 2.492083 0.000000 14 H 1.080728 2.440214 4.766836 0.000000 15 O 3.253779 4.920152 5.922683 4.017473 0.000000 16 O 3.191653 4.976756 6.824054 3.276408 2.596446 17 S 2.763257 4.332903 5.797824 3.185305 1.416077 18 H 4.023537 5.610827 5.929868 5.103727 3.120171 19 H 1.080879 3.717371 5.562740 1.795295 3.094032 16 17 18 19 16 O 0.000000 17 S 1.414201 0.000000 18 H 5.273021 4.249759 0.000000 19 H 2.969451 2.767253 3.742418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8035377 0.6378693 0.5634193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1336339207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102189936862E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-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 -0.000177622 -0.000146900 -0.000111672 2 6 -0.000581977 -0.000069217 0.000312782 3 6 -0.000611515 0.000110491 0.000473389 4 6 -0.000393478 0.000147436 0.000418643 5 6 -0.000018489 0.000045710 0.000013755 6 6 0.000114732 -0.000104344 -0.000319434 7 1 -0.000073494 0.000026391 0.000065338 8 1 -0.000006701 -0.000022642 -0.000024085 9 1 -0.000071262 -0.000013932 0.000043798 10 6 -0.000917985 0.000212972 0.000796335 11 6 -0.000580218 0.000283808 0.000840160 12 1 0.000015181 0.000009345 -0.000005306 13 1 0.000043160 -0.000008316 -0.000055687 14 1 -0.000043725 0.000027954 0.000087918 15 8 0.001449787 0.000202354 -0.000986586 16 8 0.000055749 -0.000921666 -0.000236186 17 16 0.001955051 0.000177434 -0.001474982 18 1 -0.000102153 0.000006444 0.000097388 19 1 -0.000055040 0.000036681 0.000064432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955051 RMS 0.000501922 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005446406 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 4.30729 # 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 -3.083835 0.255189 -0.602363 2 6 0 -2.266000 1.194247 -0.088312 3 6 0 -1.021081 0.847806 0.615530 4 6 0 -0.685528 -0.593636 0.739436 5 6 0 -1.623908 -1.554700 0.136430 6 6 0 -2.754121 -1.159003 -0.481618 7 1 0 0.706527 1.648229 1.608051 8 1 0 -4.005392 0.512993 -1.120648 9 1 0 -2.493078 2.257548 -0.175657 10 6 0 -0.224509 1.823671 1.087736 11 6 0 0.429669 -1.033025 1.353368 12 1 0 -1.366206 -2.609313 0.231034 13 1 0 -3.455333 -1.873615 -0.911353 14 1 0 0.689808 -2.078822 1.433963 15 8 0 1.618588 1.194601 -0.729270 16 8 0 3.232582 -0.764425 -0.175267 17 16 0 2.079316 -0.143449 -0.707219 18 1 0 -0.440816 2.876066 0.965085 19 1 0 1.114523 -0.396585 1.895600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347195 0.000000 3 C 2.467674 1.471475 0.000000 4 C 2.876248 2.525783 1.485160 0.000000 5 C 2.439856 2.831872 2.522889 1.472351 0.000000 6 C 1.457130 2.435311 2.869572 2.467729 1.347568 7 H 4.603622 3.452486 2.147185 2.778177 4.225559 8 H 1.088278 2.134317 3.468794 3.963084 3.395153 9 H 2.130849 1.090781 2.186350 3.497697 3.922511 10 C 3.673189 2.438637 1.345295 2.485402 3.778451 11 C 4.222451 3.782303 2.487289 1.346715 2.443412 12 H 3.442408 3.921566 3.495514 2.187407 1.089757 13 H 2.182954 3.391708 3.957662 3.469189 2.133934 14 H 4.882070 4.665522 3.487423 2.140022 2.703993 15 O 4.797018 3.937112 2.982717 3.265554 4.338418 16 O 6.412421 5.837667 4.617173 4.027088 4.930231 17 S 5.179578 4.588490 3.513504 3.152752 4.051819 18 H 4.038743 2.696194 2.138396 3.485632 4.660264 19 H 4.928574 4.230200 2.783504 2.148425 3.454694 6 7 8 9 10 6 C 0.000000 7 H 4.921722 0.000000 8 H 2.183943 5.562081 0.000000 9 H 3.440142 3.713537 2.494710 0.000000 10 C 4.214043 1.080895 4.570549 2.632645 0.000000 11 C 3.676896 2.707515 5.308549 4.659211 2.942656 12 H 2.130159 4.931436 4.305942 5.012143 4.657120 13 H 1.089514 6.005985 2.458102 4.305078 5.301369 14 H 4.046747 3.731151 5.940408 5.614779 4.023096 15 O 4.972059 2.549647 5.678637 4.282773 2.663502 16 O 6.007508 3.921999 7.410385 6.474219 4.499432 17 S 4.944124 3.233440 6.133964 5.191737 3.521226 18 H 4.870946 1.799273 4.758215 2.428094 1.081373 19 H 4.604221 2.104854 6.011540 4.934503 2.715730 11 12 13 14 15 11 C 0.000000 12 H 2.639979 0.000000 13 H 4.574801 2.492138 0.000000 14 H 1.080675 2.440421 4.767055 0.000000 15 O 3.273107 4.929599 5.932266 4.032060 0.000000 16 O 3.203934 4.971674 6.819115 3.283742 2.598014 17 S 2.785445 4.339635 5.802369 3.203289 1.415322 18 H 4.023618 5.611111 5.930245 5.103829 3.152666 19 H 1.080785 3.717656 5.562750 1.795386 3.110610 16 17 18 19 16 O 0.000000 17 S 1.413721 0.000000 18 H 5.295982 4.273773 0.000000 19 H 2.984957 2.787395 3.741014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7928101 0.6343878 0.5613727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7643020489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104581703511E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-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 -0.000172010 -0.000140667 -0.000092117 2 6 -0.000549009 -0.000068826 0.000289868 3 6 -0.000573208 0.000104388 0.000436120 4 6 -0.000362945 0.000141835 0.000380319 5 6 -0.000009672 0.000045861 0.000009388 6 6 0.000107483 -0.000097811 -0.000287851 7 1 -0.000069834 0.000025293 0.000062168 8 1 -0.000007258 -0.000021701 -0.000020546 9 1 -0.000067215 -0.000014100 0.000040573 10 6 -0.000855162 0.000200199 0.000721898 11 6 -0.000521317 0.000273756 0.000746941 12 1 0.000015371 0.000009480 -0.000005455 13 1 0.000040740 -0.000007377 -0.000049972 14 1 -0.000037691 0.000026850 0.000076582 15 8 0.001375543 0.000195586 -0.000884781 16 8 0.000032195 -0.000860088 -0.000222796 17 16 0.001799488 0.000146299 -0.001346555 18 1 -0.000094210 0.000006504 0.000086027 19 1 -0.000051288 0.000034517 0.000060189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799488 RMS 0.000462773 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005629759 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 4.57653 # 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 -3.086458 0.253110 -0.603676 2 6 0 -2.273607 1.193452 -0.084231 3 6 0 -1.028982 0.849416 0.621631 4 6 0 -0.690358 -0.591636 0.744768 5 6 0 -1.624020 -1.554150 0.136490 6 6 0 -2.752639 -1.160445 -0.485581 7 1 0 0.695124 1.652148 1.617349 8 1 0 -4.007221 0.509243 -1.124229 9 1 0 -2.504251 2.256189 -0.168906 10 6 0 -0.236548 1.826416 1.097821 11 6 0 0.422431 -1.029153 1.363741 12 1 0 -1.363623 -2.608210 0.229983 13 1 0 -3.449749 -1.876047 -0.920250 14 1 0 0.684015 -2.074405 1.446064 15 8 0 1.633148 1.196601 -0.738390 16 8 0 3.233293 -0.773744 -0.177400 17 16 0 2.088457 -0.142536 -0.714309 18 1 0 -0.456492 2.878438 0.979033 19 1 0 1.106492 -0.390576 1.904297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.467826 1.471629 0.000000 4 C 2.876316 2.525957 1.485416 0.000000 5 C 2.439828 2.831961 2.523205 1.472468 0.000000 6 C 1.457230 2.435444 2.869922 2.467854 1.347500 7 H 4.603327 3.452410 2.146712 2.777683 4.225129 8 H 1.088294 2.134281 3.468955 3.963164 3.395092 9 H 2.130802 1.090769 2.186408 3.497874 3.922596 10 C 3.673196 2.438749 1.345079 2.485471 3.778553 11 C 4.222230 3.782224 2.487237 1.346420 2.443303 12 H 3.442426 3.921663 3.495791 2.187433 1.089766 13 H 2.183004 3.391764 3.957987 3.469328 2.133918 14 H 4.882133 4.665643 3.487518 2.139935 2.704195 15 O 4.814873 3.961144 3.009507 3.285761 4.352148 16 O 6.416806 5.848460 4.630345 4.034674 4.929610 17 S 5.191197 4.605373 3.533714 3.170553 4.061896 18 H 4.039063 2.696592 2.138319 3.485826 4.660561 19 H 4.927990 4.229475 2.782636 2.147929 3.454669 6 7 8 9 10 6 C 0.000000 7 H 4.921388 0.000000 8 H 2.183966 5.561881 0.000000 9 H 3.440257 3.713701 2.494671 0.000000 10 C 4.214168 1.080876 4.570604 2.632827 0.000000 11 C 3.676724 2.707037 5.308340 4.659179 2.942659 12 H 2.130122 4.930910 4.305928 5.012238 4.657183 13 H 1.089489 6.005625 2.458046 4.305097 5.301462 14 H 4.046871 3.730504 5.940483 5.614911 4.023073 15 O 4.985449 2.576221 5.695181 4.308725 2.695199 16 O 6.006321 3.943143 7.414013 6.488450 4.519604 17 S 4.952238 3.255595 6.144114 5.210021 3.544889 18 H 4.871340 1.799292 4.758620 2.428636 1.081311 19 H 4.604031 2.103398 6.010965 4.933660 2.714630 11 12 13 14 15 11 C 0.000000 12 H 2.639852 0.000000 13 H 4.574672 2.492192 0.000000 14 H 1.080628 2.440619 4.767263 0.000000 15 O 3.292229 4.939126 5.942229 4.046255 0.000000 16 O 3.215788 4.966172 6.813953 3.290315 2.599507 17 S 2.807138 4.346043 5.806824 3.220526 1.414629 18 H 4.023651 5.611351 5.930597 5.103874 3.185076 19 H 1.080703 3.717889 5.562735 1.795479 3.127346 16 17 18 19 16 O 0.000000 17 S 1.413274 0.000000 18 H 5.318861 4.297727 0.000000 19 H 3.000594 2.807647 3.739717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7823402 0.6309278 0.5593053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3984082991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106789820329E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-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 -0.000166391 -0.000134675 -0.000074832 2 6 -0.000516012 -0.000067855 0.000266661 3 6 -0.000536264 0.000098712 0.000401162 4 6 -0.000333949 0.000135883 0.000344659 5 6 -0.000001752 0.000045584 0.000005180 6 6 0.000099481 -0.000091617 -0.000257738 7 1 -0.000066484 0.000024152 0.000059136 8 1 -0.000007712 -0.000020782 -0.000017410 9 1 -0.000063098 -0.000014081 0.000037199 10 6 -0.000798779 0.000187845 0.000658072 11 6 -0.000469790 0.000262694 0.000666205 12 1 0.000015467 0.000009590 -0.000005657 13 1 0.000038149 -0.000006578 -0.000044570 14 1 -0.000032601 0.000025732 0.000066975 15 8 0.001305383 0.000188125 -0.000795751 16 8 0.000010596 -0.000802210 -0.000209810 17 16 0.001658929 0.000120747 -0.001232280 18 1 -0.000087281 0.000006344 0.000076625 19 1 -0.000047893 0.000032389 0.000056173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658929 RMS 0.000427510 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005845552 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.84576 # 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 -3.089202 0.250954 -0.604844 2 6 0 -2.281315 1.192609 -0.080175 3 6 0 -1.036983 0.851039 0.627688 4 6 0 -0.695162 -0.589559 0.749992 5 6 0 -1.624025 -1.553560 0.136495 6 6 0 -2.751164 -1.161909 -0.489410 7 1 0 0.683378 1.656226 1.626985 8 1 0 -4.009243 0.505367 -1.127545 9 1 0 -2.515576 2.254747 -0.162236 10 6 0 -0.248701 1.829221 1.107793 11 6 0 0.415380 -1.025146 1.373772 12 1 0 -1.360822 -2.607037 0.228810 13 1 0 -3.444162 -1.878531 -0.928888 14 1 0 0.678583 -2.069834 1.457537 15 8 0 1.648071 1.198706 -0.747274 16 8 0 3.233832 -0.783176 -0.179546 17 16 0 2.097556 -0.141693 -0.721346 18 1 0 -0.472208 2.880827 0.992542 19 1 0 1.098376 -0.384505 1.913091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347098 0.000000 3 C 2.467963 1.471769 0.000000 4 C 2.876365 2.526101 1.485639 0.000000 5 C 2.439795 2.832035 2.523487 1.472570 0.000000 6 C 1.457318 2.435567 2.870241 2.467964 1.347439 7 H 4.603065 3.452353 2.146290 2.777235 4.224735 8 H 1.088310 2.134249 3.469101 3.963224 3.395033 9 H 2.130759 1.090756 2.186462 3.498021 3.922666 10 C 3.673213 2.438865 1.344890 2.485527 3.778643 11 C 4.222019 3.782137 2.487180 1.346157 2.443204 12 H 3.442439 3.921746 3.496035 2.187453 1.089775 13 H 2.183051 3.391818 3.958281 3.469451 2.133904 14 H 4.882179 4.665736 3.487594 2.139862 2.704384 15 O 4.833247 3.985616 3.036595 3.306121 4.366077 16 O 6.421142 5.859220 4.643506 4.042094 4.928706 17 S 5.202903 4.622334 3.553976 3.188211 4.071784 18 H 4.039372 2.696974 2.138253 3.485988 4.660824 19 H 4.927435 4.228796 2.781832 2.147469 3.454627 6 7 8 9 10 6 C 0.000000 7 H 4.921086 0.000000 8 H 2.183984 5.561708 0.000000 9 H 3.440361 3.713872 2.494633 0.000000 10 C 4.214289 1.080860 4.570667 2.633015 0.000000 11 C 3.676568 2.706602 5.308139 4.659133 2.942645 12 H 2.130090 4.930421 4.305913 5.012317 4.657232 13 H 1.089465 6.005295 2.457998 4.305116 5.301553 14 H 4.046986 3.729913 5.940541 5.615009 4.023034 15 O 4.999227 2.603279 5.712314 4.335142 2.727007 16 O 6.004967 3.964726 7.417627 6.502690 4.539813 17 S 4.960314 3.278273 6.154403 5.228434 3.568638 18 H 4.871707 1.799317 4.759012 2.429165 1.081255 19 H 4.603838 2.102061 6.010417 4.932878 2.713615 11 12 13 14 15 11 C 0.000000 12 H 2.639737 0.000000 13 H 4.574556 2.492245 0.000000 14 H 1.080586 2.440805 4.767457 0.000000 15 O 3.311175 4.948722 5.952580 4.060105 0.000000 16 O 3.227231 4.960249 6.808591 3.296184 2.600925 17 S 2.828379 4.352136 5.811223 3.237089 1.413994 18 H 4.023651 5.611556 5.930926 5.103879 3.217464 19 H 1.080634 3.718078 5.562698 1.795575 3.144243 16 17 18 19 16 O 0.000000 17 S 1.412860 0.000000 18 H 5.341671 4.321658 0.000000 19 H 3.016329 2.827999 3.738521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7721168 0.6274925 0.5572206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0360731398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000035 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108832467104E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-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 -0.000160468 -0.000128863 -0.000060061 2 6 -0.000483533 -0.000066454 0.000243938 3 6 -0.000501024 0.000093328 0.000368878 4 6 -0.000306956 0.000129663 0.000312244 5 6 0.000004980 0.000044928 0.000001674 6 6 0.000091322 -0.000085798 -0.000229755 7 1 -0.000063373 0.000022952 0.000056204 8 1 -0.000008019 -0.000019882 -0.000014707 9 1 -0.000059010 -0.000013906 0.000033832 10 6 -0.000747576 0.000175714 0.000602829 11 6 -0.000424748 0.000251002 0.000596407 12 1 0.000015435 0.000009665 -0.000005807 13 1 0.000035522 -0.000005896 -0.000039588 14 1 -0.000028315 0.000024617 0.000058842 15 8 0.001238765 0.000180209 -0.000717663 16 8 -0.000009270 -0.000747890 -0.000197449 17 16 0.001532221 0.000100282 -0.001130961 18 1 -0.000081128 0.000006024 0.000068744 19 1 -0.000044826 0.000030304 0.000052400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532221 RMS 0.000395732 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006093275 at pt 95 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 5.11500 # 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 -3.092055 0.248728 -0.605875 2 6 0 -2.289093 1.191721 -0.076172 3 6 0 -1.045060 0.852669 0.633690 4 6 0 -0.699930 -0.587416 0.755104 5 6 0 -1.623928 -1.552934 0.136451 6 6 0 -2.749708 -1.163393 -0.493089 7 1 0 0.671309 1.660436 1.636949 8 1 0 -4.011442 0.501376 -1.130610 9 1 0 -2.526996 2.253229 -0.155703 10 6 0 -0.260963 1.832072 1.117678 11 6 0 0.408499 -1.021024 1.383492 12 1 0 -1.357818 -2.605797 0.227522 13 1 0 -3.438600 -1.881062 -0.937232 14 1 0 0.673479 -2.065129 1.468446 15 8 0 1.663336 1.200911 -0.755935 16 8 0 3.234186 -0.792704 -0.181698 17 16 0 2.106611 -0.140907 -0.728341 18 1 0 -0.487976 2.883225 1.005687 19 1 0 1.090187 -0.378386 1.921971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347059 0.000000 3 C 2.468087 1.471896 0.000000 4 C 2.876397 2.526220 1.485833 0.000000 5 C 2.439760 2.832098 2.523739 1.472660 0.000000 6 C 1.457397 2.435682 2.870534 2.468061 1.347384 7 H 4.602834 3.452312 2.145912 2.776830 4.224376 8 H 1.088324 2.134221 3.469234 3.963268 3.394974 9 H 2.130720 1.090744 2.186514 3.498142 3.922723 10 C 3.673240 2.438983 1.344724 2.485573 3.778723 11 C 4.221816 3.782045 2.487120 1.345921 2.443113 12 H 3.442447 3.921816 3.496252 2.187469 1.089784 13 H 2.183094 3.391870 3.958550 3.469558 2.133893 14 H 4.882211 4.665806 3.487655 2.139800 2.704558 15 O 4.852103 4.010469 3.063941 3.326616 4.380196 16 O 6.425405 5.869897 4.656615 4.049323 4.927519 17 S 5.214685 4.639336 3.574262 3.205722 4.081496 18 H 4.039670 2.697337 2.138196 3.486124 4.661058 19 H 4.926908 4.228161 2.781087 2.147042 3.454571 6 7 8 9 10 6 C 0.000000 7 H 4.920816 0.000000 8 H 2.184000 5.561561 0.000000 9 H 3.440455 3.714049 2.494597 0.000000 10 C 4.214408 1.080848 4.570737 2.633206 0.000000 11 C 3.676425 2.706204 5.307946 4.659075 2.942617 12 H 2.130063 4.929968 4.305899 5.012382 4.657269 13 H 1.089442 6.004995 2.457957 4.305133 5.301641 14 H 4.047093 3.729374 5.940583 5.615079 4.022984 15 O 5.013380 2.630812 5.729994 4.361941 2.758934 16 O 6.003446 3.986692 7.421199 6.516871 4.560033 17 S 4.968365 3.301443 6.164812 5.246914 3.592470 18 H 4.872051 1.799346 4.759389 2.429676 1.081202 19 H 4.603645 2.100831 6.009896 4.932153 2.712678 11 12 13 14 15 11 C 0.000000 12 H 2.639630 0.000000 13 H 4.574450 2.492298 0.000000 14 H 1.080549 2.440980 4.767637 0.000000 15 O 3.329978 4.958385 5.963319 4.073659 0.000000 16 O 3.238280 4.953914 6.803046 3.301403 2.602272 17 S 2.849215 4.357938 5.815594 3.253056 1.413410 18 H 4.023626 5.611731 5.931235 5.103854 3.249867 19 H 1.080575 3.718231 5.562642 1.795670 3.161306 16 17 18 19 16 O 0.000000 17 S 1.412475 0.000000 18 H 5.364404 4.345585 0.000000 19 H 3.032131 2.848450 3.737416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7621259 0.6240843 0.5551222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6774061226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110725649855E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-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 -0.000154038 -0.000123180 -0.000047866 2 6 -0.000451945 -0.000064756 0.000222222 3 6 -0.000467682 0.000088110 0.000339410 4 6 -0.000282215 0.000123220 0.000283322 5 6 0.000010378 0.000043940 -0.000000796 6 6 0.000083432 -0.000080343 -0.000204264 7 1 -0.000060435 0.000021697 0.000053326 8 1 -0.000008151 -0.000018994 -0.000012437 9 1 -0.000055023 -0.000013607 0.000030588 10 6 -0.000700491 0.000163751 0.000554389 11 6 -0.000385401 0.000238887 0.000536167 12 1 0.000015250 0.000009697 -0.000005844 13 1 0.000032962 -0.000005304 -0.000035081 14 1 -0.000024717 0.000023508 0.000051962 15 8 0.001175238 0.000172042 -0.000648763 16 8 -0.000027598 -0.000696854 -0.000185885 17 16 0.001418060 0.000084317 -0.001041362 18 1 -0.000075570 0.000005597 0.000062035 19 1 -0.000042052 0.000028272 0.000048875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418060 RMS 0.000367036 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006374417 at pt 95 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 5.38424 # 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 -3.094998 0.246438 -0.606785 2 6 0 -2.296912 1.190788 -0.072242 3 6 0 -1.053194 0.854301 0.639630 4 6 0 -0.704659 -0.585218 0.760108 5 6 0 -1.623741 -1.552275 0.136368 6 6 0 -2.748277 -1.164895 -0.496612 7 1 0 0.658945 1.664751 1.647221 8 1 0 -4.013790 0.497280 -1.133454 9 1 0 -2.538460 2.251639 -0.149348 10 6 0 -0.273324 1.834955 1.127493 11 6 0 0.401772 -1.016809 1.392936 12 1 0 -1.354634 -2.604498 0.226141 13 1 0 -3.433083 -1.883632 -0.945270 14 1 0 0.668667 -2.060313 1.478857 15 8 0 1.678916 1.203209 -0.764381 16 8 0 3.234343 -0.802311 -0.183853 17 16 0 2.115624 -0.140163 -0.735307 18 1 0 -0.503795 2.885622 1.018520 19 1 0 1.081931 -0.372234 1.930932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.468200 1.472012 0.000000 4 C 2.876416 2.526317 1.486004 0.000000 5 C 2.439722 2.832151 2.523966 1.472740 0.000000 6 C 1.457469 2.435789 2.870802 2.468147 1.347334 7 H 4.602634 3.452287 2.145574 2.776463 4.224049 8 H 1.088339 2.134196 3.469354 3.963298 3.394917 9 H 2.130684 1.090732 2.186563 3.498242 3.922769 10 C 3.673275 2.439103 1.344578 2.485610 3.778794 11 C 4.221620 3.781948 2.487056 1.345708 2.443028 12 H 3.442451 3.921877 3.496445 2.187482 1.089793 13 H 2.183134 3.391920 3.958795 3.469653 2.133884 14 H 4.882231 4.665858 3.487704 2.139749 2.704720 15 O 4.871397 4.035644 3.091506 3.347233 4.394495 16 O 6.429565 5.880449 4.669631 4.056344 4.926049 17 S 5.226525 4.656347 3.594554 3.223094 4.091055 18 H 4.039956 2.697683 2.138144 3.486238 4.661266 19 H 4.926408 4.227567 2.780397 2.146647 3.454506 6 7 8 9 10 6 C 0.000000 7 H 4.920577 0.000000 8 H 2.184014 5.561438 0.000000 9 H 3.440541 3.714229 2.494562 0.000000 10 C 4.214524 1.080839 4.570814 2.633399 0.000000 11 C 3.676293 2.705839 5.307759 4.659009 2.942579 12 H 2.130040 4.929549 4.305884 5.012435 4.657296 13 H 1.089420 6.004725 2.457921 4.305150 5.301727 14 H 4.047192 3.728879 5.940611 5.615127 4.022924 15 O 5.027888 2.658795 5.748170 4.389047 2.790974 16 O 6.001752 4.008977 7.424696 6.530931 4.580232 17 S 4.976403 3.325067 6.175320 5.265413 3.616378 18 H 4.872373 1.799376 4.759752 2.430167 1.081153 19 H 4.603453 2.099694 6.009400 4.931481 2.711810 11 12 13 14 15 11 C 0.000000 12 H 2.639532 0.000000 13 H 4.574353 2.492349 0.000000 14 H 1.080516 2.441144 4.767805 0.000000 15 O 3.348671 4.968118 5.974433 4.086967 0.000000 16 O 3.248958 4.947189 6.797322 3.306035 2.603550 17 S 2.869707 4.363487 5.819959 3.268514 1.412873 18 H 4.023581 5.611881 5.931525 5.103807 3.282297 19 H 1.080524 3.718355 5.562573 1.795764 3.178542 16 17 18 19 16 O 0.000000 17 S 1.412116 0.000000 18 H 5.387042 4.369513 0.000000 19 H 3.047976 2.869009 3.736395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7523510 0.6207050 0.5530136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3224966050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112483304250E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-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 -0.000146983 -0.000117556 -0.000038144 2 6 -0.000421534 -0.000062884 0.000201838 3 6 -0.000436280 0.000082989 0.000312695 4 6 -0.000259778 0.000116575 0.000257914 5 6 0.000014383 0.000042655 -0.000002113 6 6 0.000076105 -0.000075252 -0.000181388 7 1 -0.000057608 0.000020400 0.000050452 8 1 -0.000008098 -0.000018107 -0.000010585 9 1 -0.000051181 -0.000013223 0.000027534 10 6 -0.000656672 0.000151962 0.000511265 11 6 -0.000351075 0.000226485 0.000484274 12 1 0.000014902 0.000009676 -0.000005728 13 1 0.000030536 -0.000004779 -0.000031056 14 1 -0.000021712 0.000022407 0.000046155 15 8 0.001114426 0.000163788 -0.000587442 16 8 -0.000044548 -0.000648788 -0.000175244 17 16 0.001315126 0.000072258 -0.000962254 18 1 -0.000070468 0.000005105 0.000056223 19 1 -0.000039541 0.000026290 0.000045607 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315126 RMS 0.000341036 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006699599 at pt 95 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 5.65348 # 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 -3.098013 0.244090 -0.607592 2 6 0 -2.304748 1.189815 -0.068400 3 6 0 -1.061370 0.855927 0.645508 4 6 0 -0.709349 -0.582979 0.765019 5 6 0 -1.623476 -1.551592 0.136265 6 6 0 -2.746874 -1.166415 -0.499979 7 1 0 0.646318 1.669140 1.657771 8 1 0 -4.016258 0.493092 -1.136113 9 1 0 -2.549929 2.249985 -0.143196 10 6 0 -0.285768 1.837853 1.137246 11 6 0 0.395176 -1.012522 1.402144 12 1 0 -1.351301 -2.603147 0.224701 13 1 0 -3.427622 -1.886236 -0.953001 14 1 0 0.664106 -2.055409 1.488840 15 8 0 1.694785 1.205598 -0.772617 16 8 0 3.234289 -0.811980 -0.186008 17 16 0 2.124600 -0.139447 -0.742261 18 1 0 -0.519650 2.888005 1.031073 19 1 0 1.073610 -0.366065 1.939976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346994 0.000000 3 C 2.468303 1.472119 0.000000 4 C 2.876424 2.526397 1.486153 0.000000 5 C 2.439683 2.832195 2.524170 1.472810 0.000000 6 C 1.457533 2.435889 2.871050 2.468222 1.347290 7 H 4.602462 3.452276 2.145272 2.776127 4.223750 8 H 1.088353 2.134175 3.469465 3.963317 3.394861 9 H 2.130651 1.090719 2.186609 3.498324 3.922804 10 C 3.673317 2.439224 1.344449 2.485639 3.778857 11 C 4.221431 3.781849 2.486991 1.345516 2.442950 12 H 3.442451 3.921929 3.496617 2.187492 1.089802 13 H 2.183171 3.391969 3.959019 3.469737 2.133877 14 H 4.882239 4.665894 3.487743 2.139707 2.704870 15 O 4.891078 4.061088 3.119254 3.367966 4.408970 16 O 6.433588 5.890835 4.682522 4.063148 4.924303 17 S 5.238408 4.673344 3.614841 3.240352 4.100491 18 H 4.040231 2.698012 2.138099 3.486331 4.661452 19 H 4.925934 4.227013 2.779757 2.146280 3.454435 6 7 8 9 10 6 C 0.000000 7 H 4.920367 0.000000 8 H 2.184025 5.561340 0.000000 9 H 3.440620 3.714412 2.494529 0.000000 10 C 4.214638 1.080831 4.570897 2.633592 0.000000 11 C 3.676171 2.705500 5.307578 4.658935 2.942532 12 H 2.130020 4.929159 4.305869 5.012479 4.657315 13 H 1.089399 6.004483 2.457890 4.305165 5.301812 14 H 4.047282 3.728421 5.940627 5.615156 4.022856 15 O 5.042728 2.687181 5.766785 4.416392 2.823104 16 O 5.999875 4.031510 7.428078 6.544817 4.600371 17 S 4.984437 3.349098 6.185900 5.283889 3.640348 18 H 4.872676 1.799407 4.760102 2.430640 1.081108 19 H 4.603263 2.098637 6.008929 4.930857 2.711003 11 12 13 14 15 11 C 0.000000 12 H 2.639440 0.000000 13 H 4.574262 2.492399 0.000000 14 H 1.080487 2.441297 4.767960 0.000000 15 O 3.367288 4.977934 5.985903 4.100080 0.000000 16 O 3.259295 4.940100 6.791418 3.310146 2.604765 17 S 2.889920 4.368835 5.824333 3.283559 1.412377 18 H 4.023520 5.612008 5.931798 5.103741 3.314743 19 H 1.080482 3.718453 5.562492 1.795856 3.195958 16 17 18 19 16 O 0.000000 17 S 1.411782 0.000000 18 H 5.409550 4.393431 0.000000 19 H 3.063850 2.889693 3.735446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427732 0.6173562 0.5508985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9714050430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114117476549E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-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 -0.000139305 -0.000111945 -0.000030676 2 6 -0.000392447 -0.000060937 0.000182924 3 6 -0.000406773 0.000077882 0.000288532 4 6 -0.000239612 0.000109758 0.000235868 5 6 0.000017044 0.000041099 -0.000002291 6 6 0.000069486 -0.000070506 -0.000161083 7 1 -0.000054844 0.000019082 0.000047550 8 1 -0.000007869 -0.000017220 -0.000009101 9 1 -0.000047512 -0.000012785 0.000024711 10 6 -0.000615428 0.000140413 0.000472247 11 6 -0.000321186 0.000213875 0.000439674 12 1 0.000014407 0.000009592 -0.000005459 13 1 0.000028288 -0.000004298 -0.000027499 14 1 -0.000019219 0.000021303 0.000041266 15 8 0.001056019 0.000155633 -0.000532296 16 8 -0.000060265 -0.000603379 -0.000165631 17 16 0.001222199 0.000063486 -0.000892430 18 1 -0.000065715 0.000004582 0.000051093 19 1 -0.000037266 0.000024364 0.000042600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222199 RMS 0.000317384 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007079892 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 5.92272 # 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 -3.101077 0.241690 -0.608319 2 6 0 -2.312577 1.188801 -0.064655 3 6 0 -1.069574 0.857538 0.651328 4 6 0 -0.714008 -0.580712 0.769857 5 6 0 -1.623150 -1.550889 0.136161 6 6 0 -2.745497 -1.167949 -0.503196 7 1 0 0.633470 1.673577 1.668556 8 1 0 -4.018810 0.488826 -1.138630 9 1 0 -2.561368 2.248269 -0.137260 10 6 0 -0.298273 1.840751 1.146933 11 6 0 0.388687 -1.008184 1.411163 12 1 0 -1.347852 -2.601753 0.223239 13 1 0 -3.422219 -1.888866 -0.960438 14 1 0 0.659753 -2.050441 1.498466 15 8 0 1.710917 1.208075 -0.780641 16 8 0 3.234011 -0.821698 -0.188164 17 16 0 2.133543 -0.138741 -0.749222 18 1 0 -0.535520 2.890364 1.043362 19 1 0 1.065222 -0.359898 1.949111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468397 1.472217 0.000000 4 C 2.876423 2.526462 1.486284 0.000000 5 C 2.439642 2.832232 2.524354 1.472872 0.000000 6 C 1.457591 2.435982 2.871278 2.468290 1.347249 7 H 4.602314 3.452277 2.145001 2.775820 4.223476 8 H 1.088366 2.134155 3.469566 3.963325 3.394807 9 H 2.130621 1.090707 2.186653 3.498390 3.922832 10 C 3.673366 2.439345 1.344336 2.485661 3.778913 11 C 4.221249 3.781747 2.486925 1.345341 2.442877 12 H 3.442449 3.921974 3.496769 2.187500 1.089811 13 H 2.183206 3.392015 3.959225 3.469811 2.133871 14 H 4.882238 4.665917 3.487773 2.139672 2.705010 15 O 4.911098 4.086749 3.147149 3.388815 4.423620 16 O 6.437442 5.901017 4.695256 4.069734 4.922288 17 S 5.250317 4.690307 3.635117 3.257528 4.109843 18 H 4.040496 2.698324 2.138057 3.486407 4.661618 19 H 4.925485 4.226494 2.779163 2.145941 3.454359 6 7 8 9 10 6 C 0.000000 7 H 4.920182 0.000000 8 H 2.184035 5.561262 0.000000 9 H 3.440692 3.714597 2.494498 0.000000 10 C 4.214749 1.080825 4.570984 2.633785 0.000000 11 C 3.676058 2.705183 5.307402 4.658855 2.942476 12 H 2.130003 4.928795 4.305855 5.012514 4.657325 13 H 1.089378 6.004267 2.457863 4.305180 5.301896 14 H 4.047366 3.727993 5.940632 5.615170 4.022781 15 O 5.057874 2.715907 5.785780 4.443913 2.855287 16 O 5.997804 4.054210 7.431303 6.558484 4.620406 17 S 4.992477 3.373480 6.196525 5.302311 3.664358 18 H 4.872961 1.799438 4.760440 2.431093 1.081065 19 H 4.603079 2.097651 6.008482 4.930277 2.710252 11 12 13 14 15 11 C 0.000000 12 H 2.639354 0.000000 13 H 4.574177 2.492448 0.000000 14 H 1.080461 2.441440 4.768104 0.000000 15 O 3.385868 4.987849 5.997705 4.113052 0.000000 16 O 3.269326 4.932679 6.785327 3.313809 2.605921 17 S 2.909934 4.374039 5.828726 3.298295 1.411918 18 H 4.023446 5.612116 5.932056 5.103661 3.347173 19 H 1.080446 3.718532 5.562405 1.795946 3.213566 16 17 18 19 16 O 0.000000 17 S 1.411470 0.000000 18 H 5.431890 4.417322 0.000000 19 H 3.079748 2.910536 3.734563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333725 0.6140390 0.5487801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6241587979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115638559651E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-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 -0.000131091 -0.000106345 -0.000025142 2 6 -0.000364755 -0.000058979 0.000165504 3 6 -0.000379075 0.000072756 0.000266649 4 6 -0.000221582 0.000102785 0.000216891 5 6 0.000018488 0.000039300 -0.000001438 6 6 0.000063618 -0.000066080 -0.000143202 7 1 -0.000052107 0.000017761 0.000044610 8 1 -0.000007486 -0.000016331 -0.000007940 9 1 -0.000044027 -0.000012318 0.000022127 10 6 -0.000576229 0.000129169 0.000436369 11 6 -0.000295262 0.000201127 0.000401482 12 1 0.000013782 0.000009440 -0.000005050 13 1 0.000026235 -0.000003847 -0.000024369 14 1 -0.000017173 0.000020189 0.000037169 15 8 0.000999801 0.000147680 -0.000482137 16 8 -0.000074846 -0.000560385 -0.000157101 17 16 0.001138151 0.000057526 -0.000830767 18 1 -0.000061234 0.000004056 0.000046480 19 1 -0.000035209 0.000022496 0.000039865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138151 RMS 0.000295777 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007533956 at pt 95 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 6.19196 # 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 -3.104168 0.239245 -0.608989 2 6 0 -2.320382 1.187748 -0.061011 3 6 0 -1.077795 0.859128 0.657093 4 6 0 -0.718645 -0.578431 0.774645 5 6 0 -1.622781 -1.550174 0.136078 6 6 0 -2.744143 -1.169498 -0.506271 7 1 0 0.620445 1.678035 1.679523 8 1 0 -4.021409 0.484494 -1.141050 9 1 0 -2.572748 2.246498 -0.131546 10 6 0 -0.310813 1.843635 1.156545 11 6 0 0.382276 -1.003819 1.420040 12 1 0 -1.344324 -2.600327 0.221798 13 1 0 -3.416873 -1.891517 -0.967601 14 1 0 0.655560 -2.045432 1.507814 15 8 0 1.727287 1.210641 -0.788443 16 8 0 3.233498 -0.831450 -0.190325 17 16 0 2.142462 -0.138027 -0.756212 18 1 0 -0.551374 2.892687 1.055387 19 1 0 1.056759 -0.353751 1.958355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346945 0.000000 3 C 2.468482 1.472306 0.000000 4 C 2.876414 2.526514 1.486399 0.000000 5 C 2.439601 2.832263 2.524520 1.472927 0.000000 6 C 1.457643 2.436070 2.871490 2.468350 1.347213 7 H 4.602189 3.452288 2.144758 2.775536 4.223223 8 H 1.088379 2.134138 3.469659 3.963326 3.394754 9 H 2.130592 1.090695 2.186695 3.498444 3.922854 10 C 3.673419 2.439466 1.344235 2.485675 3.778962 11 C 4.221073 3.781644 2.486858 1.345182 2.442809 12 H 3.442445 3.922013 3.496905 2.187505 1.089820 13 H 2.183239 3.392060 3.959414 3.469878 2.133867 14 H 4.882229 4.665929 3.487795 2.139642 2.705139 15 O 4.931406 4.112578 3.175157 3.409781 4.438445 16 O 6.441092 5.910961 4.707804 4.076103 4.920015 17 S 5.262237 4.707224 3.655380 3.274662 4.119150 18 H 4.040751 2.698620 2.138019 3.486468 4.661766 19 H 4.925060 4.226008 2.778611 2.145626 3.454281 6 7 8 9 10 6 C 0.000000 7 H 4.920019 0.000000 8 H 2.184043 5.561203 0.000000 9 H 3.440759 3.714781 2.494469 0.000000 10 C 4.214857 1.080819 4.571075 2.633976 0.000000 11 C 3.675952 2.704884 5.307231 4.658771 2.942413 12 H 2.129989 4.928454 4.305841 5.012543 4.657327 13 H 1.089358 6.004073 2.457840 4.305194 5.301977 14 H 4.047442 3.727590 5.940627 5.615171 4.022700 15 O 5.073299 2.744888 5.805095 4.471556 2.887475 16 O 5.995523 4.076995 7.434330 6.571888 4.640289 17 S 5.000532 3.398150 6.207169 5.320656 3.688386 18 H 4.873229 1.799467 4.760765 2.431528 1.081024 19 H 4.602900 2.096729 6.008058 4.929737 2.709550 11 12 13 14 15 11 C 0.000000 12 H 2.639275 0.000000 13 H 4.574098 2.492497 0.000000 14 H 1.080439 2.441574 4.768236 0.000000 15 O 3.404450 4.997885 6.009813 4.125944 0.000000 16 O 3.279093 4.924959 6.779036 3.317106 2.607020 17 S 2.929833 4.379167 5.833148 3.312837 1.411494 18 H 4.023361 5.612205 5.932299 5.103568 3.379539 19 H 1.080416 3.718593 5.562313 1.796033 3.231382 16 17 18 19 16 O 0.000000 17 S 1.411177 0.000000 18 H 5.454012 4.441157 0.000000 19 H 3.095677 2.931580 3.733739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7241277 0.6107539 0.5466614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2807517649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117055560786E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-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 -0.000122472 -0.000100757 -0.000021212 2 6 -0.000338497 -0.000057065 0.000149543 3 6 -0.000353056 0.000067586 0.000246694 4 6 -0.000205509 0.000095670 0.000200678 5 6 0.000018884 0.000037282 0.000000247 6 6 0.000058463 -0.000061962 -0.000127503 7 1 -0.000049365 0.000016451 0.000041628 8 1 -0.000006978 -0.000015443 -0.000007044 9 1 -0.000040732 -0.000011836 0.000019781 10 6 -0.000538690 0.000118313 0.000402897 11 6 -0.000272895 0.000188304 0.000368928 12 1 0.000013052 0.000009220 -0.000004526 13 1 0.000024379 -0.000003414 -0.000021627 14 1 -0.000015525 0.000019065 0.000033764 15 8 0.000945612 0.000140073 -0.000436013 16 8 -0.000088420 -0.000519589 -0.000149713 17 16 0.001062073 0.000053871 -0.000776190 18 1 -0.000056969 0.000003552 0.000042272 19 1 -0.000033355 0.000020680 0.000037395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062073 RMS 0.000275963 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008066388 at pt 95 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 6.46120 # 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 -3.107264 0.236759 -0.609626 2 6 0 -2.328144 1.186656 -0.057471 3 6 0 -1.086020 0.860685 0.662806 4 6 0 -0.723271 -0.576151 0.779412 5 6 0 -1.622385 -1.549457 0.136039 6 6 0 -2.742810 -1.171059 -0.509215 7 1 0 0.607293 1.682491 1.690609 8 1 0 -4.024023 0.480109 -1.143413 9 1 0 -2.584045 2.244673 -0.126057 10 6 0 -0.323360 1.846490 1.166063 11 6 0 0.375909 -0.999448 1.428831 12 1 0 -1.340752 -2.598880 0.220416 13 1 0 -3.411577 -1.894182 -0.974516 14 1 0 0.651473 -2.040409 1.516967 15 8 0 1.743869 1.213296 -0.796011 16 8 0 3.232735 -0.841224 -0.192498 17 16 0 2.151367 -0.137288 -0.763255 18 1 0 -0.567174 2.894964 1.067134 19 1 0 1.048205 -0.347647 1.967736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.468561 1.472389 0.000000 4 C 2.876399 2.526555 1.486500 0.000000 5 C 2.439560 2.832288 2.524669 1.472976 0.000000 6 C 1.457691 2.436153 2.871685 2.468404 1.347179 7 H 4.602081 3.452308 2.144540 2.775273 4.222989 8 H 1.088391 2.134123 3.469744 3.963320 3.394702 9 H 2.130566 1.090683 2.186734 3.498486 3.922869 10 C 3.673476 2.439585 1.344146 2.485682 3.779004 11 C 4.220902 3.781541 2.486791 1.345036 2.442745 12 H 3.442439 3.922046 3.497025 2.187508 1.089828 13 H 2.183269 3.392103 3.959588 3.469937 2.133864 14 H 4.882212 4.665932 3.487811 2.139617 2.705259 15 O 4.951955 4.138531 3.203241 3.430868 4.453447 16 O 6.444504 5.920635 4.720137 4.082261 4.917492 17 S 5.274155 4.724085 3.675632 3.291803 4.128457 18 H 4.040994 2.698902 2.137983 3.486515 4.661897 19 H 4.924657 4.225552 2.778098 2.145333 3.454202 6 7 8 9 10 6 C 0.000000 7 H 4.919875 0.000000 8 H 2.184049 5.561159 0.000000 9 H 3.440820 3.714965 2.494441 0.000000 10 C 4.214962 1.080814 4.571169 2.634164 0.000000 11 C 3.675852 2.704600 5.307065 4.658683 2.942344 12 H 2.129977 4.928131 4.305827 5.012566 4.657322 13 H 1.089339 6.003898 2.457819 4.305208 5.302055 14 H 4.047511 3.727209 5.940614 5.615161 4.022614 15 O 5.088978 2.774028 5.824674 4.499268 2.919607 16 O 5.993017 4.099778 7.437117 6.584991 4.659969 17 S 5.008612 3.423041 6.217809 5.338903 3.712400 18 H 4.873481 1.799496 4.761077 2.431945 1.080986 19 H 4.602727 2.095868 6.007656 4.929233 2.708895 11 12 13 14 15 11 C 0.000000 12 H 2.639200 0.000000 13 H 4.574022 2.492544 0.000000 14 H 1.080418 2.441699 4.768359 0.000000 15 O 3.423080 5.008063 6.022201 4.138816 0.000000 16 O 3.288647 4.916974 6.772529 3.320126 2.608066 17 S 2.949714 4.384283 5.837607 3.327307 1.411100 18 H 4.023267 5.612279 5.932528 5.103466 3.411779 19 H 1.080391 3.718641 5.562219 1.796116 3.249429 16 17 18 19 16 O 0.000000 17 S 1.410903 0.000000 18 H 5.475864 4.464901 0.000000 19 H 3.111656 2.952885 3.732970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7150179 0.6075012 0.5445450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9411493784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118376378738E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.59D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-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 -0.000113631 -0.000095214 -0.000018525 2 6 -0.000313651 -0.000055224 0.000134938 3 6 -0.000328599 0.000062374 0.000228369 4 6 -0.000191203 0.000088428 0.000186875 5 6 0.000018418 0.000035079 0.000002550 6 6 0.000053947 -0.000058142 -0.000113733 7 1 -0.000046607 0.000015171 0.000038624 8 1 -0.000006381 -0.000014559 -0.000006355 9 1 -0.000037628 -0.000011356 0.000017662 10 6 -0.000502542 0.000107921 0.000371301 11 6 -0.000253744 0.000175466 0.000341333 12 1 0.000012244 0.000008934 -0.000003920 13 1 0.000022709 -0.000002995 -0.000019224 14 1 -0.000014223 0.000017926 0.000030956 15 8 0.000893406 0.000132909 -0.000393194 16 8 -0.000101059 -0.000480841 -0.000143480 17 16 0.000993133 0.000052117 -0.000727752 18 1 -0.000052883 0.000003086 0.000038374 19 1 -0.000031705 0.000018922 0.000035201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993133 RMS 0.000257739 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008689546 at pt 95 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 6.73044 # 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 -3.110347 0.234239 -0.610247 2 6 0 -2.335850 1.185524 -0.054038 3 6 0 -1.094238 0.862202 0.668467 4 6 0 -0.727900 -0.573886 0.784185 5 6 0 -1.621981 -1.548745 0.136065 6 6 0 -2.741494 -1.172634 -0.512040 7 1 0 0.594068 1.686921 1.701747 8 1 0 -4.026620 0.475681 -1.145755 9 1 0 -2.595238 2.242796 -0.120789 10 6 0 -0.335879 1.849303 1.175459 11 6 0 0.369550 -0.995097 1.437596 12 1 0 -1.337171 -2.597424 0.219132 13 1 0 -3.406325 -1.896858 -0.981209 14 1 0 0.647433 -2.035398 1.526013 15 8 0 1.760641 1.216046 -0.803324 16 8 0 3.231710 -0.851011 -0.194694 17 16 0 2.160268 -0.136501 -0.770374 18 1 0 -0.582877 2.897185 1.078576 19 1 0 1.039538 -0.341609 1.977290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346907 0.000000 3 C 2.468632 1.472465 0.000000 4 C 2.876380 2.526588 1.486588 0.000000 5 C 2.439518 2.832309 2.524804 1.473020 0.000000 6 C 1.457734 2.436231 2.871865 2.468453 1.347149 7 H 4.601988 3.452333 2.144342 2.775026 4.222768 8 H 1.088403 2.134110 3.469823 3.963309 3.394651 9 H 2.130542 1.090671 2.186771 3.498518 3.922880 10 C 3.673534 2.439703 1.344067 2.485683 3.779038 11 C 4.220736 3.781438 2.486724 1.344902 2.442684 12 H 3.442431 3.922075 3.497132 2.187510 1.089836 13 H 2.183297 3.392144 3.959747 3.469990 2.133862 14 H 4.882189 4.665928 3.487821 2.139595 2.705370 15 O 4.972701 4.164565 3.231364 3.452083 4.468630 16 O 6.447646 5.930007 4.732227 4.088217 4.914728 17 S 5.286064 4.740883 3.695874 3.308999 4.137810 18 H 4.041227 2.699169 2.137951 3.486551 4.662013 19 H 4.924276 4.225124 2.777620 2.145061 3.454123 6 7 8 9 10 6 C 0.000000 7 H 4.919744 0.000000 8 H 2.184053 5.561127 0.000000 9 H 3.440877 3.715146 2.494415 0.000000 10 C 4.215061 1.080809 4.571263 2.634350 0.000000 11 C 3.675758 2.704331 5.306902 4.658593 2.942271 12 H 2.129967 4.927823 4.305813 5.012585 4.657309 13 H 1.089321 6.003738 2.457800 4.305220 5.302129 14 H 4.047573 3.726848 5.940593 5.615143 4.022524 15 O 5.104886 2.803212 5.844467 4.527003 2.951609 16 O 5.990269 4.122469 7.439623 6.597760 4.679392 17 S 5.016730 3.448077 6.228424 5.357039 3.736367 18 H 4.873717 1.799522 4.761376 2.432345 1.080949 19 H 4.602561 2.095066 6.007273 4.928760 2.708283 11 12 13 14 15 11 C 0.000000 12 H 2.639130 0.000000 13 H 4.573951 2.492591 0.000000 14 H 1.080400 2.441816 4.768471 0.000000 15 O 3.441803 5.018407 6.034845 4.151738 0.000000 16 O 3.298044 4.908756 6.765790 3.322965 2.609061 17 S 2.969679 4.389458 5.842112 3.341837 1.410734 18 H 4.023167 5.612337 5.932742 5.103356 3.443814 19 H 1.080370 3.718678 5.562123 1.796196 3.267735 16 17 18 19 16 O 0.000000 17 S 1.410645 0.000000 18 H 5.497387 4.488510 0.000000 19 H 3.127719 2.974519 3.732252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7060225 0.6042811 0.5424331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6052948365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119608069689E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-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 -0.000104749 -0.000089763 -0.000016782 2 6 -0.000290216 -0.000053476 0.000121605 3 6 -0.000305600 0.000057120 0.000211418 4 6 -0.000178459 0.000081104 0.000175143 5 6 0.000017269 0.000032711 0.000005285 6 6 0.000049978 -0.000054613 -0.000101657 7 1 -0.000043827 0.000013936 0.000035617 8 1 -0.000005728 -0.000013686 -0.000005825 9 1 -0.000034706 -0.000010881 0.000015752 10 6 -0.000467620 0.000098060 0.000341199 11 6 -0.000237520 0.000162686 0.000318104 12 1 0.000011389 0.000008592 -0.000003262 13 1 0.000021208 -0.000002589 -0.000017112 14 1 -0.000013231 0.000016771 0.000028674 15 8 0.000843196 0.000126244 -0.000353169 16 8 -0.000112859 -0.000444041 -0.000138408 17 16 0.000930676 0.000051935 -0.000684579 18 1 -0.000048956 0.000002670 0.000034732 19 1 -0.000030246 0.000017221 0.000033266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930676 RMS 0.000240949 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009412550 at pt 95 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 6.99969 # 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 -3.113399 0.231687 -0.610871 2 6 0 -2.343484 1.184351 -0.050712 3 6 0 -1.102436 0.863669 0.674077 4 6 0 -0.732547 -0.571654 0.788991 5 6 0 -1.621585 -1.548049 0.136173 6 6 0 -2.740190 -1.174223 -0.514756 7 1 0 0.580829 1.691308 1.712861 8 1 0 -4.029174 0.471223 -1.148108 9 1 0 -2.606307 2.240870 -0.115739 10 6 0 -0.348334 1.852062 1.184701 11 6 0 0.363158 -0.990790 1.446397 12 1 0 -1.333614 -2.595971 0.217978 13 1 0 -3.401112 -1.899538 -0.987704 14 1 0 0.643379 -2.030428 1.535043 15 8 0 1.777583 1.218896 -0.810356 16 8 0 3.230409 -0.860799 -0.196924 17 16 0 2.169178 -0.135648 -0.777593 18 1 0 -0.598433 2.899342 1.089675 19 1 0 1.030728 -0.335661 1.987061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346891 0.000000 3 C 2.468697 1.472534 0.000000 4 C 2.876356 2.526612 1.486665 0.000000 5 C 2.439476 2.832327 2.524924 1.473060 0.000000 6 C 1.457774 2.436305 2.872032 2.468497 1.347121 7 H 4.601906 3.452362 2.144163 2.774795 4.222558 8 H 1.088414 2.134098 3.469894 3.963292 3.394602 9 H 2.130520 1.090659 2.186806 3.498542 3.922887 10 C 3.673592 2.439817 1.343996 2.485680 3.779065 11 C 4.220575 3.781334 2.486657 1.344779 2.442627 12 H 3.442423 3.922100 3.497225 2.187510 1.089844 13 H 2.183324 3.392183 3.959892 3.470037 2.133861 14 H 4.882160 4.665916 3.487826 2.139577 2.705473 15 O 4.993604 4.190638 3.259484 3.473432 4.483998 16 O 6.450487 5.939049 4.744047 4.093978 4.911732 17 S 5.297957 4.757613 3.716105 3.326304 4.147255 18 H 4.041448 2.699423 2.137921 3.486576 4.662113 19 H 4.923913 4.224720 2.777176 2.144808 3.454045 6 7 8 9 10 6 C 0.000000 7 H 4.919625 0.000000 8 H 2.184057 5.561103 0.000000 9 H 3.440930 3.715324 2.494390 0.000000 10 C 4.215155 1.080804 4.571356 2.634532 0.000000 11 C 3.675669 2.704077 5.306742 4.658500 2.942195 12 H 2.129959 4.927527 4.305800 5.012599 4.657288 13 H 1.089302 6.003589 2.457784 4.305231 5.302198 14 H 4.047629 3.726506 5.940564 5.615116 4.022432 15 O 5.121003 2.832317 5.864427 4.554714 2.983400 16 O 5.987262 4.144974 7.441813 6.610159 4.698501 17 S 5.024900 3.473181 6.239001 5.375049 3.760247 18 H 4.873937 1.799546 4.761661 2.432729 1.080914 19 H 4.602401 2.094325 6.006908 4.928316 2.707715 11 12 13 14 15 11 C 0.000000 12 H 2.639064 0.000000 13 H 4.573883 2.492636 0.000000 14 H 1.080383 2.441925 4.768573 0.000000 15 O 3.460671 5.028939 6.047724 4.164783 0.000000 16 O 3.307345 4.900334 6.758801 3.325728 2.610007 17 S 2.989834 4.394759 5.846673 3.356567 1.410393 18 H 4.023063 5.612381 5.932939 5.103242 3.475553 19 H 1.080352 3.718705 5.562027 1.796272 3.286332 16 17 18 19 16 O 0.000000 17 S 1.410401 0.000000 18 H 5.518517 4.511932 0.000000 19 H 3.143908 2.996562 3.731583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6971219 0.6010936 0.5403277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2731209151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120757086224E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-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 -0.000096010 -0.000084457 -0.000015693 2 6 -0.000268162 -0.000051828 0.000109437 3 6 -0.000283973 0.000051849 0.000195606 4 6 -0.000167092 0.000073720 0.000165191 5 6 0.000015602 0.000030218 0.000008264 6 6 0.000046465 -0.000051370 -0.000091039 7 1 -0.000041037 0.000012758 0.000032641 8 1 -0.000005047 -0.000012833 -0.000005410 9 1 -0.000031966 -0.000010417 0.000014033 10 6 -0.000433842 0.000088789 0.000312379 11 6 -0.000223959 0.000150042 0.000298705 12 1 0.000010512 0.000008203 -0.000002587 13 1 0.000019859 -0.000002196 -0.000015254 14 1 -0.000012513 0.000015600 0.000026847 15 8 0.000795069 0.000120131 -0.000315608 16 8 -0.000123901 -0.000409110 -0.000134481 17 16 0.000874147 0.000053003 -0.000645914 18 1 -0.000045174 0.000002317 0.000031298 19 1 -0.000028980 0.000015579 0.000031585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874147 RMS 0.000225479 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010247101 at pt 95 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 7.26893 # 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 -3.116405 0.229107 -0.611511 2 6 0 -2.351033 1.183136 -0.047495 3 6 0 -1.110599 0.865076 0.679629 4 6 0 -0.737228 -0.569469 0.793856 5 6 0 -1.621213 -1.547378 0.136381 6 6 0 -2.738898 -1.175826 -0.517372 7 1 0 0.567636 1.695631 1.723873 8 1 0 -4.031661 0.466744 -1.150492 9 1 0 -2.617233 2.238895 -0.110904 10 6 0 -0.360682 1.854755 1.193748 11 6 0 0.356689 -0.986555 1.455299 12 1 0 -1.330110 -2.594537 0.216982 13 1 0 -3.395932 -1.902220 -0.994025 14 1 0 0.639242 -2.025528 1.544151 15 8 0 1.794671 1.221854 -0.817080 16 8 0 3.228818 -0.870581 -0.199204 17 16 0 2.178108 -0.134706 -0.784935 18 1 0 -0.613785 2.901428 1.100383 19 1 0 1.021740 -0.329831 1.997102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346877 0.000000 3 C 2.468756 1.472599 0.000000 4 C 2.876328 2.526631 1.486733 0.000000 5 C 2.439435 2.832341 2.525031 1.473095 0.000000 6 C 1.457810 2.436375 2.872186 2.468537 1.347095 7 H 4.601833 3.452394 2.144001 2.774577 4.222357 8 H 1.088424 2.134088 3.469959 3.963271 3.394554 9 H 2.130499 1.090647 2.186839 3.498559 3.922890 10 C 3.673649 2.439929 1.343934 2.485671 3.779084 11 C 4.220417 3.781231 2.486592 1.344664 2.442573 12 H 3.442414 3.922122 3.497306 2.187509 1.089852 13 H 2.183348 3.392219 3.960025 3.470080 2.133860 14 H 4.882124 4.665898 3.487827 2.139560 2.705568 15 O 5.014626 4.216708 3.287557 3.494920 4.499556 16 O 6.452996 5.947731 4.755565 4.099555 4.908510 17 S 5.309831 4.774269 3.736323 3.343768 4.156838 18 H 4.041656 2.699663 2.137893 3.486592 4.662198 19 H 4.923567 4.224339 2.776762 2.144573 3.453969 6 7 8 9 10 6 C 0.000000 7 H 4.919513 0.000000 8 H 2.184059 5.561085 0.000000 9 H 3.440979 3.715499 2.494367 0.000000 10 C 4.215242 1.080800 4.571446 2.634711 0.000000 11 C 3.675584 2.703839 5.306585 4.658404 2.942120 12 H 2.129953 4.927240 4.305787 5.012609 4.657259 13 H 1.089284 6.003446 2.457768 4.305242 5.302259 14 H 4.047678 3.726184 5.940527 5.615081 4.022341 15 O 5.137309 2.861211 5.884514 4.582353 3.014887 16 O 5.983981 4.167200 7.443651 6.622155 4.717232 17 S 5.033137 3.498267 6.249528 5.392920 3.783992 18 H 4.874139 1.799568 4.761932 2.433099 1.080880 19 H 4.602248 2.093647 6.006558 4.927896 2.707191 11 12 13 14 15 11 C 0.000000 12 H 2.639002 0.000000 13 H 4.573817 2.492681 0.000000 14 H 1.080368 2.442027 4.768665 0.000000 15 O 3.479737 5.039681 6.060818 4.178028 0.000000 16 O 3.316618 4.891734 6.751543 3.328527 2.610906 17 S 3.010293 4.400250 5.851303 3.371640 1.410075 18 H 4.022959 5.612410 5.933121 5.103127 3.506893 19 H 1.080337 3.718725 5.561931 1.796346 3.305264 16 17 18 19 16 O 0.000000 17 S 1.410171 0.000000 18 H 5.539185 4.535108 0.000000 19 H 3.160278 3.019104 3.730963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882982 0.5979388 0.5382307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9445614327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121829475386E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-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 -0.000087559 -0.000079351 -0.000015056 2 6 -0.000247472 -0.000050277 0.000098356 3 6 -0.000263665 0.000046590 0.000180782 4 6 -0.000156930 0.000066322 0.000156768 5 6 0.000013569 0.000027629 0.000011340 6 6 0.000043324 -0.000048411 -0.000081678 7 1 -0.000038247 0.000011645 0.000029725 8 1 -0.000004371 -0.000012006 -0.000005070 9 1 -0.000029402 -0.000009962 0.000012489 10 6 -0.000401197 0.000080147 0.000284713 11 6 -0.000212819 0.000137627 0.000282642 12 1 0.000009630 0.000007775 -0.000001916 13 1 0.000018647 -0.000001819 -0.000013615 14 1 -0.000012036 0.000014418 0.000025416 15 8 0.000749166 0.000114576 -0.000280336 16 8 -0.000134265 -0.000375997 -0.000131670 17 16 0.000823066 0.000055067 -0.000611076 18 1 -0.000041534 0.000002032 0.000028051 19 1 -0.000027904 0.000013996 0.000030138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823066 RMS 0.000211246 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011203224 at pt 95 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 7.53816 # 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 -3.119352 0.226503 -0.612176 2 6 0 -2.358482 1.181876 -0.044387 3 6 0 -1.118713 0.866414 0.685118 4 6 0 -0.741956 -0.567349 0.798807 5 6 0 -1.620881 -1.546744 0.136704 6 6 0 -2.737615 -1.177444 -0.519896 7 1 0 0.554554 1.699873 1.734701 8 1 0 -4.034065 0.462254 -1.152925 9 1 0 -2.627995 2.236871 -0.106280 10 6 0 -0.372879 1.857372 1.202554 11 6 0 0.350098 -0.982418 1.464368 12 1 0 -1.326688 -2.593134 0.216167 13 1 0 -3.390782 -1.904899 -1.000193 14 1 0 0.634952 -2.020730 1.553433 15 8 0 1.811887 1.224929 -0.823465 16 8 0 3.226922 -0.880346 -0.201549 17 16 0 2.187069 -0.133654 -0.792418 18 1 0 -0.628873 2.903436 1.110642 19 1 0 1.012535 -0.324148 2.007470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.468808 1.472658 0.000000 4 C 2.876298 2.526643 1.486791 0.000000 5 C 2.439394 2.832352 2.525126 1.473127 0.000000 6 C 1.457843 2.436441 2.872327 2.468573 1.347072 7 H 4.601764 3.452427 2.143852 2.774370 4.222160 8 H 1.088434 2.134078 3.470018 3.963247 3.394506 9 H 2.130480 1.090634 2.186869 3.498569 3.922890 10 C 3.673703 2.440036 1.343877 2.485659 3.779094 11 C 4.220262 3.781127 2.486527 1.344558 2.442522 12 H 3.442404 3.922140 3.497376 2.187506 1.089860 13 H 2.183370 3.392254 3.960145 3.470118 2.133860 14 H 4.882082 4.665872 3.487824 2.139545 2.705655 15 O 5.035734 4.242735 3.315535 3.516553 4.515307 16 O 6.455147 5.956022 4.766748 4.104956 4.905068 17 S 5.321683 4.790846 3.756520 3.361439 4.166603 18 H 4.041852 2.699891 2.137867 3.486601 4.662268 19 H 4.923236 4.223977 2.776377 2.144353 3.453894 6 7 8 9 10 6 C 0.000000 7 H 4.919405 0.000000 8 H 2.184060 5.561070 0.000000 9 H 3.441024 3.715669 2.494346 0.000000 10 C 4.215320 1.080795 4.571533 2.634885 0.000000 11 C 3.675502 2.703622 5.306429 4.658305 2.942049 12 H 2.129948 4.926959 4.305775 5.012616 4.657221 13 H 1.089267 6.003307 2.457754 4.305251 5.302312 14 H 4.047720 3.725884 5.940480 5.615037 4.022252 15 O 5.153788 2.889753 5.904690 4.609874 3.045971 16 O 5.980411 4.189051 7.445107 6.633715 4.735522 17 S 5.041457 3.523246 6.259998 5.410640 3.807549 18 H 4.874325 1.799587 4.762189 2.433455 1.080848 19 H 4.602100 2.093039 6.006221 4.927496 2.706712 11 12 13 14 15 11 C 0.000000 12 H 2.638944 0.000000 13 H 4.573753 2.492725 0.000000 14 H 1.080354 2.442122 4.768748 0.000000 15 O 3.499056 5.050653 6.074111 4.191554 0.000000 16 O 3.325930 4.882980 6.744000 3.331477 2.611759 17 S 3.031163 4.405993 5.856014 3.387203 1.409778 18 H 4.022856 5.612425 5.933284 5.103012 3.537721 19 H 1.080325 3.718740 5.561835 1.796416 3.324574 16 17 18 19 16 O 0.000000 17 S 1.409953 0.000000 18 H 5.559317 4.557969 0.000000 19 H 3.176889 3.042234 3.730391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6795357 0.5948172 0.5361438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6195667159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122831027290E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-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 -0.000079524 -0.000074488 -0.000014681 2 6 -0.000228140 -0.000048831 0.000088269 3 6 -0.000244615 0.000041374 0.000166828 4 6 -0.000147812 0.000058964 0.000149663 5 6 0.000011289 0.000024979 0.000014374 6 6 0.000040492 -0.000045740 -0.000073392 7 1 -0.000035482 0.000010606 0.000026904 8 1 -0.000003721 -0.000011212 -0.000004780 9 1 -0.000027011 -0.000009520 0.000011106 10 6 -0.000369734 0.000072165 0.000258187 11 6 -0.000203876 0.000125525 0.000269454 12 1 0.000008767 0.000007321 -0.000001273 13 1 0.000017553 -0.000001460 -0.000012165 14 1 -0.000011769 0.000013233 0.000024326 15 8 0.000705648 0.000109578 -0.000247294 16 8 -0.000144002 -0.000344676 -0.000129920 17 16 0.000776984 0.000057887 -0.000579477 18 1 -0.000038041 0.000001817 0.000024976 19 1 -0.000027007 0.000012478 0.000028896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776984 RMS 0.000198187 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012291631 at pt 143 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 7.80740 # 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 -3.122230 0.223877 -0.612874 2 6 0 -2.365817 1.180570 -0.041390 3 6 0 -1.126759 0.867672 0.690533 4 6 0 -0.746745 -0.565313 0.803865 5 6 0 -1.620603 -1.546157 0.137152 6 6 0 -2.736343 -1.179081 -0.522333 7 1 0 0.541648 1.704019 1.745263 8 1 0 -4.036371 0.457762 -1.155415 9 1 0 -2.638575 2.234801 -0.101866 10 6 0 -0.384875 1.859901 1.211069 11 6 0 0.343339 -0.978410 1.473668 12 1 0 -1.323373 -2.591777 0.215549 13 1 0 -3.385659 -1.907572 -1.006226 14 1 0 0.630439 -2.016068 1.562982 15 8 0 1.829209 1.228133 -0.829480 16 8 0 3.224707 -0.890085 -0.203978 17 16 0 2.196072 -0.132469 -0.800059 18 1 0 -0.643628 2.905362 1.120391 19 1 0 1.003072 -0.318643 2.018223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346854 0.000000 3 C 2.468855 1.472712 0.000000 4 C 2.876265 2.526649 1.486842 0.000000 5 C 2.439353 2.832360 2.525210 1.473157 0.000000 6 C 1.457874 2.436503 2.872456 2.468606 1.347050 7 H 4.601699 3.452460 2.143715 2.774176 4.221966 8 H 1.088442 2.134070 3.470071 3.963218 3.394460 9 H 2.130462 1.090622 2.186898 3.498572 3.922887 10 C 3.673753 2.440139 1.343827 2.485644 3.779095 11 C 4.220109 3.781021 2.486465 1.344458 2.442474 12 H 3.442394 3.922156 3.497435 2.187503 1.089868 13 H 2.183390 3.392287 3.960252 3.470153 2.133860 14 H 4.882031 4.665839 3.487817 2.139530 2.705734 15 O 5.056896 4.268676 3.343369 3.538333 4.531254 16 O 6.456912 5.963892 4.777564 4.110189 4.901411 17 S 5.333512 4.807335 3.776685 3.379363 4.176588 18 H 4.042034 2.700106 2.137843 3.486603 4.662324 19 H 4.922917 4.223631 2.776019 2.144148 3.453822 6 7 8 9 10 6 C 0.000000 7 H 4.919297 0.000000 8 H 2.184060 5.561056 0.000000 9 H 3.441066 3.715835 2.494327 0.000000 10 C 4.215389 1.080790 4.571615 2.635055 0.000000 11 C 3.675423 2.703427 5.306272 4.658201 2.941983 12 H 2.129945 4.926681 4.305762 5.012620 4.657175 13 H 1.089249 6.003168 2.457741 4.305259 5.302354 14 H 4.047754 3.725608 5.940424 5.614985 4.022169 15 O 5.170424 2.917804 5.924925 4.637229 3.076547 16 O 5.976536 4.210430 7.446152 6.644803 4.753300 17 S 5.049876 3.548023 6.270406 5.428190 3.830856 18 H 4.874492 1.799603 4.762430 2.433799 1.080816 19 H 4.601957 2.092506 6.005894 4.927113 2.706279 11 12 13 14 15 11 C 0.000000 12 H 2.638890 0.000000 13 H 4.573690 2.492769 0.000000 14 H 1.080341 2.442211 4.768821 0.000000 15 O 3.518683 5.061874 6.087589 4.205444 0.000000 16 O 3.335353 4.874093 6.736158 3.334698 2.612568 17 S 3.052551 4.412045 5.860820 3.403397 1.409500 18 H 4.022759 5.612426 5.933428 5.102902 3.567915 19 H 1.080315 3.718751 5.561740 1.796483 3.344313 16 17 18 19 16 O 0.000000 17 S 1.409747 0.000000 18 H 5.578834 4.580441 0.000000 19 H 3.193805 3.066044 3.729870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6708213 0.5917296 0.5340687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2981170958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123767367424E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-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 -0.000071998 -0.000069920 -0.000014457 2 6 -0.000210137 -0.000047468 0.000079124 3 6 -0.000226807 0.000036235 0.000153690 4 6 -0.000139602 0.000051694 0.000143681 5 6 0.000008882 0.000022306 0.000017306 6 6 0.000037913 -0.000043345 -0.000066044 7 1 -0.000032760 0.000009646 0.000024199 8 1 -0.000003111 -0.000010460 -0.000004524 9 1 -0.000024791 -0.000009087 0.000009869 10 6 -0.000339529 0.000064851 0.000232834 11 6 -0.000196889 0.000113843 0.000258698 12 1 0.000007933 0.000006850 -0.000000666 13 1 0.000016568 -0.000001123 -0.000010885 14 1 -0.000011679 0.000012054 0.000023514 15 8 0.000664682 0.000105080 -0.000216499 16 8 -0.000153165 -0.000315122 -0.000129164 17 16 0.000735481 0.000061276 -0.000550581 18 1 -0.000034702 0.000001666 0.000022068 19 1 -0.000026287 0.000011025 0.000027839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735481 RMS 0.000186252 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 63 Maximum DWI gradient std dev = 0.013516503 at pt 143 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.07663 # 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 -3.125030 0.221231 -0.613607 2 6 0 -2.373022 1.179216 -0.038507 3 6 0 -1.134717 0.868841 0.695860 4 6 0 -0.751608 -0.563376 0.809049 5 6 0 -1.620391 -1.545629 0.137736 6 6 0 -2.735082 -1.180736 -0.524689 7 1 0 0.528987 1.708053 1.755477 8 1 0 -4.038570 0.453277 -1.157963 9 1 0 -2.648950 2.232684 -0.097658 10 6 0 -0.396619 1.862334 1.219244 11 6 0 0.336368 -0.974559 1.483258 12 1 0 -1.320186 -2.590480 0.215144 13 1 0 -3.380565 -1.910235 -1.012139 14 1 0 0.625633 -2.011576 1.572886 15 8 0 1.846617 1.231474 -0.835095 16 8 0 3.222161 -0.899786 -0.206509 17 16 0 2.205122 -0.131130 -0.807867 18 1 0 -0.657983 2.907199 1.129564 19 1 0 0.993307 -0.313348 2.029420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346845 0.000000 3 C 2.468896 1.472762 0.000000 4 C 2.876229 2.526650 1.486886 0.000000 5 C 2.439313 2.832366 2.525282 1.473183 0.000000 6 C 1.457902 2.436562 2.872573 2.468636 1.347030 7 H 4.601634 3.452493 2.143590 2.773993 4.221773 8 H 1.088450 2.134062 3.470118 3.963186 3.394415 9 H 2.130445 1.090610 2.186925 3.498568 3.922881 10 C 3.673797 2.440237 1.343781 2.485628 3.779086 11 C 4.219956 3.780914 2.486405 1.344366 2.442429 12 H 3.442384 3.922169 3.497483 2.187500 1.089875 13 H 2.183409 3.392317 3.960348 3.470183 2.133860 14 H 4.881972 4.665798 3.487808 2.139514 2.705806 15 O 5.078082 4.294489 3.371006 3.560262 4.547400 16 O 6.458269 5.971311 4.787974 4.115260 4.897543 17 S 5.345317 4.823725 3.796796 3.397573 4.186828 18 H 4.042201 2.700310 2.137821 3.486601 4.662364 19 H 4.922608 4.223297 2.775687 2.143956 3.453753 6 7 8 9 10 6 C 0.000000 7 H 4.919188 0.000000 8 H 2.184059 5.561041 0.000000 9 H 3.441106 3.715997 2.494309 0.000000 10 C 4.215446 1.080785 4.571691 2.635220 0.000000 11 C 3.675346 2.703259 5.306114 4.658092 2.941927 12 H 2.129944 4.926404 4.305751 5.012621 4.657118 13 H 1.089231 6.003025 2.457728 4.305266 5.302385 14 H 4.047780 3.725361 5.940356 5.614922 4.022094 15 O 5.187203 2.945224 5.945188 4.664371 3.106509 16 O 5.972346 4.231241 7.446762 6.655386 4.770498 17 S 5.058407 3.572500 6.280748 5.445551 3.853846 18 H 4.874640 1.799616 4.762655 2.434132 1.080785 19 H 4.601817 2.092056 6.005573 4.926741 2.705896 11 12 13 14 15 11 C 0.000000 12 H 2.638842 0.000000 13 H 4.573629 2.492813 0.000000 14 H 1.080329 2.442295 4.768883 0.000000 15 O 3.538671 5.073359 6.101239 4.219780 0.000000 16 O 3.344952 4.865096 6.728004 3.338305 2.613334 17 S 3.074551 4.418456 5.865735 3.420357 1.409239 18 H 4.022670 5.612411 5.933550 5.102798 3.597355 19 H 1.080307 3.718760 5.561644 1.796548 3.364530 16 17 18 19 16 O 0.000000 17 S 1.409550 0.000000 18 H 5.597655 4.602439 0.000000 19 H 3.211087 3.090614 3.729400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6621451 0.5886771 0.5320076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9802382501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124643991537E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-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 -0.000065040 -0.000065673 -0.000014297 2 6 -0.000193451 -0.000046192 0.000070860 3 6 -0.000210204 0.000031230 0.000141337 4 6 -0.000132137 0.000044578 0.000138673 5 6 0.000006423 0.000019643 0.000020055 6 6 0.000035563 -0.000041229 -0.000059509 7 1 -0.000030107 0.000008763 0.000021637 8 1 -0.000002554 -0.000009752 -0.000004289 9 1 -0.000022738 -0.000008667 0.000008765 10 6 -0.000310689 0.000058194 0.000208715 11 6 -0.000191623 0.000102682 0.000249937 12 1 0.000007138 0.000006369 -0.000000108 13 1 0.000015676 -0.000000813 -0.000009746 14 1 -0.000011741 0.000010894 0.000022933 15 8 0.000626404 0.000101015 -0.000187994 16 8 -0.000161783 -0.000287314 -0.000129304 17 16 0.000698117 0.000065055 -0.000523919 18 1 -0.000031525 0.000001574 0.000019327 19 1 -0.000025729 0.000009643 0.000026928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698117 RMS 0.000175392 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014882598 at pt 143 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.34586 # 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 -3.127744 0.218569 -0.614377 2 6 0 -2.380083 1.177813 -0.035739 3 6 0 -1.142567 0.869912 0.701087 4 6 0 -0.756554 -0.561556 0.814374 5 6 0 -1.620258 -1.545170 0.138462 6 6 0 -2.733835 -1.182412 -0.526966 7 1 0 0.516636 1.711961 1.765267 8 1 0 -4.040656 0.448807 -1.160567 9 1 0 -2.659101 2.230522 -0.093656 10 6 0 -0.408059 1.864661 1.227025 11 6 0 0.329144 -0.970892 1.493189 12 1 0 -1.317149 -2.589257 0.214959 13 1 0 -3.375501 -1.912887 -1.017941 14 1 0 0.620469 -2.007285 1.583222 15 8 0 1.864089 1.234962 -0.840288 16 8 0 3.219271 -0.909438 -0.209162 17 16 0 2.214224 -0.129617 -0.815846 18 1 0 -0.671864 2.908946 1.138095 19 1 0 0.983203 -0.308293 2.041110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346837 0.000000 3 C 2.468932 1.472808 0.000000 4 C 2.876190 2.526647 1.486923 0.000000 5 C 2.439274 2.832370 2.525344 1.473207 0.000000 6 C 1.457928 2.436618 2.872679 2.468662 1.347012 7 H 4.601569 3.452524 2.143474 2.773822 4.221577 8 H 1.088458 2.134054 3.470159 3.963149 3.394370 9 H 2.130430 1.090597 2.186950 3.498557 3.922872 10 C 3.673836 2.440330 1.343740 2.485610 3.779067 11 C 4.219802 3.780803 2.486347 1.344279 2.442386 12 H 3.442374 3.922180 3.497521 2.187496 1.089882 13 H 2.183426 3.392345 3.960432 3.470210 2.133861 14 H 4.881902 4.665747 3.487796 2.139498 2.705871 15 O 5.099264 4.320135 3.398394 3.582340 4.563745 16 O 6.459196 5.978249 4.797945 4.120175 4.893470 17 S 5.357094 4.840000 3.816830 3.416096 4.197350 18 H 4.042355 2.700503 2.137801 3.486595 4.662388 19 H 4.922305 4.222974 2.775379 2.143777 3.453686 6 7 8 9 10 6 C 0.000000 7 H 4.919074 0.000000 8 H 2.184058 5.561023 0.000000 9 H 3.441143 3.716155 2.494293 0.000000 10 C 4.215492 1.080779 4.571761 2.635383 0.000000 11 C 3.675270 2.703124 5.305951 4.657976 2.941883 12 H 2.129944 4.926124 4.305739 5.012618 4.657049 13 H 1.089213 6.002874 2.457716 4.305272 5.302401 14 H 4.047797 3.725146 5.940274 5.614847 4.022029 15 O 5.204112 2.971881 5.965454 4.691253 3.135756 16 O 5.967829 4.251392 7.446915 6.665430 4.787044 17 S 5.067062 3.596575 6.291020 5.462702 3.876447 18 H 4.874767 1.799625 4.762865 2.434457 1.080755 19 H 4.601681 2.091698 6.005256 4.926377 2.705564 11 12 13 14 15 11 C 0.000000 12 H 2.638799 0.000000 13 H 4.573568 2.492856 0.000000 14 H 1.080318 2.442376 4.768935 0.000000 15 O 3.559068 5.085123 6.115049 4.234639 0.000000 16 O 3.354789 4.856005 6.719528 3.342407 2.614057 17 S 3.097242 4.425266 5.870768 3.438200 1.408996 18 H 4.022592 5.612379 5.933651 5.102704 3.625918 19 H 1.080300 3.718769 5.561548 1.796611 3.385270 16 17 18 19 16 O 0.000000 17 S 1.409364 0.000000 18 H 5.615700 4.623879 0.000000 19 H 3.228793 3.116013 3.728982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6535012 0.5856618 0.5299626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6660127270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125466243053E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.31D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-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 -0.000058689 -0.000061774 -0.000014136 2 6 -0.000178033 -0.000044987 0.000063399 3 6 -0.000194772 0.000026388 0.000129770 4 6 -0.000125301 0.000037680 0.000134486 5 6 0.000004001 0.000017026 0.000022589 6 6 0.000033404 -0.000039371 -0.000053667 7 1 -0.000027544 0.000007959 0.000019235 8 1 -0.000002056 -0.000009094 -0.000004068 9 1 -0.000020845 -0.000008255 0.000007783 10 6 -0.000283322 0.000052176 0.000185905 11 6 -0.000187814 0.000092135 0.000242719 12 1 0.000006394 0.000005891 0.000000397 13 1 0.000014869 -0.000000531 -0.000008736 14 1 -0.000011917 0.000009772 0.000022527 15 8 0.000590940 0.000097328 -0.000161833 16 8 -0.000169833 -0.000261242 -0.000130242 17 16 0.000664357 0.000069038 -0.000499023 18 1 -0.000028525 0.000001521 0.000016761 19 1 -0.000025313 0.000008339 0.000026136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664357 RMS 0.000165541 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016386248 at pt 143 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.61509 # 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 -3.130369 0.215891 -0.615181 2 6 0 -2.386986 1.176359 -0.033089 3 6 0 -1.150288 0.870879 0.706198 4 6 0 -0.761592 -0.559867 0.819851 5 6 0 -1.620212 -1.544791 0.139335 6 6 0 -2.732603 -1.184112 -0.529164 7 1 0 0.504659 1.715731 1.774560 8 1 0 -4.042625 0.444359 -1.163219 9 1 0 -2.669008 2.228317 -0.089859 10 6 0 -0.419147 1.866875 1.234366 11 6 0 0.321635 -0.967434 1.503502 12 1 0 -1.314277 -2.588120 0.214999 13 1 0 -3.370472 -1.915523 -1.023641 14 1 0 0.614890 -2.003226 1.594055 15 8 0 1.881608 1.238606 -0.845041 16 8 0 3.216029 -0.919027 -0.211955 17 16 0 2.223376 -0.127915 -0.823990 18 1 0 -0.685207 2.910598 1.145924 19 1 0 0.972727 -0.303505 2.053333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346829 0.000000 3 C 2.468962 1.472850 0.000000 4 C 2.876147 2.526637 1.486955 0.000000 5 C 2.439235 2.832372 2.525395 1.473229 0.000000 6 C 1.457952 2.436671 2.872774 2.468686 1.346995 7 H 4.601501 3.452554 2.143367 2.773663 4.221378 8 H 1.088464 2.134048 3.470195 3.963107 3.394326 9 H 2.130416 1.090584 2.186974 3.498539 3.922861 10 C 3.673867 2.440419 1.343703 2.485592 3.779036 11 C 4.219645 3.780687 2.486291 1.344198 2.442348 12 H 3.442364 3.922188 3.497548 2.187491 1.089889 13 H 2.183441 3.392370 3.960505 3.470234 2.133862 14 H 4.881821 4.665686 3.487782 2.139481 2.705930 15 O 5.120419 4.345577 3.425487 3.604563 4.580288 16 O 6.459674 5.984681 4.807441 4.124935 4.889193 17 S 5.368835 4.856140 3.836753 3.434943 4.208171 18 H 4.042493 2.700686 2.137782 3.486586 4.662396 19 H 4.922005 4.222657 2.775093 2.143609 3.453623 6 7 8 9 10 6 C 0.000000 7 H 4.918953 0.000000 8 H 2.184055 5.561000 0.000000 9 H 3.441177 3.716310 2.494280 0.000000 10 C 4.215524 1.080773 4.571823 2.635543 0.000000 11 C 3.675195 2.703025 5.305782 4.657850 2.941853 12 H 2.129946 4.925839 4.305728 5.012614 4.656968 13 H 1.089195 6.002714 2.457705 4.305277 5.302401 14 H 4.047805 3.724966 5.940175 5.614758 4.021976 15 O 5.221139 2.997657 5.985700 4.717831 3.164194 16 O 5.962979 4.270798 7.446595 6.674903 4.802874 17 S 5.075845 3.620150 6.301217 5.479616 3.898582 18 H 4.874874 1.799631 4.763059 2.434775 1.080725 19 H 4.601547 2.091439 6.004937 4.926015 2.705285 11 12 13 14 15 11 C 0.000000 12 H 2.638763 0.000000 13 H 4.573508 2.492900 0.000000 14 H 1.080307 2.442454 4.768977 0.000000 15 O 3.579914 5.097176 6.129011 4.250087 0.000000 16 O 3.364915 4.846837 6.710725 3.347100 2.614738 17 S 3.120678 4.432504 5.875929 3.457017 1.408768 18 H 4.022527 5.612330 5.933726 5.102621 3.653496 19 H 1.080295 3.718780 5.561452 1.796673 3.406573 16 17 18 19 16 O 0.000000 17 S 1.409186 0.000000 18 H 5.632895 4.644672 0.000000 19 H 3.246968 3.142283 3.728618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448880 0.5826861 0.5279360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3555783948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126239240111E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-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 -0.000052943 -0.000058238 -0.000013953 2 6 -0.000163864 -0.000043843 0.000056711 3 6 -0.000180446 0.000021774 0.000118971 4 6 -0.000118951 0.000031065 0.000130973 5 6 0.000001679 0.000014488 0.000024894 6 6 0.000031435 -0.000037759 -0.000048439 7 1 -0.000025097 0.000007227 0.000017000 8 1 -0.000001623 -0.000008489 -0.000003856 9 1 -0.000019112 -0.000007854 0.000006914 10 6 -0.000257532 0.000046754 0.000164484 11 6 -0.000185156 0.000082308 0.000236616 12 1 0.000005701 0.000005419 0.000000851 13 1 0.000014134 -0.000000282 -0.000007837 14 1 -0.000012187 0.000008705 0.000022242 15 8 0.000558341 0.000093835 -0.000138043 16 8 -0.000177346 -0.000236850 -0.000131881 17 16 0.000633690 0.000073127 -0.000475411 18 1 -0.000025705 0.000001499 0.000014368 19 1 -0.000025019 0.000007113 0.000025398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633690 RMS 0.000156624 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018032504 at pt 191 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.88431 # 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 -3.132899 0.213200 -0.616017 2 6 0 -2.393718 1.174855 -0.030558 3 6 0 -1.157860 0.871733 0.711180 4 6 0 -0.766724 -0.558323 0.825484 5 6 0 -1.620259 -1.544498 0.140357 6 6 0 -2.731390 -1.185836 -0.531285 7 1 0 0.493110 1.719352 1.783298 8 1 0 -4.044477 0.439938 -1.165910 9 1 0 -2.678653 2.226070 -0.086263 10 6 0 -0.429835 1.868969 1.241224 11 6 0 0.313816 -0.964205 1.514223 12 1 0 -1.311581 -2.587081 0.215265 13 1 0 -3.365481 -1.918144 -1.029242 14 1 0 0.608854 -1.999423 1.605429 15 8 0 1.899158 1.242411 -0.849342 16 8 0 3.212425 -0.928541 -0.214907 17 16 0 2.232571 -0.126010 -0.832288 18 1 0 -0.697951 2.912155 1.153000 19 1 0 0.961857 -0.299006 2.066111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346822 0.000000 3 C 2.468987 1.472889 0.000000 4 C 2.876101 2.526623 1.486981 0.000000 5 C 2.439197 2.832372 2.525436 1.473250 0.000000 6 C 1.457975 2.436721 2.872857 2.468707 1.346980 7 H 4.601429 3.452583 2.143268 2.773516 4.221173 8 H 1.088470 2.134041 3.470226 3.963060 3.394282 9 H 2.130404 1.090570 2.186996 3.498514 3.922848 10 C 3.673890 2.440504 1.343669 2.485574 3.778992 11 C 4.219484 3.780564 2.486238 1.344123 2.442313 12 H 3.442354 3.922195 3.497565 2.187487 1.089896 13 H 2.183455 3.392394 3.960565 3.470254 2.133863 14 H 4.881725 4.665612 3.487765 2.139462 2.705982 15 O 5.141528 4.370785 3.452244 3.626928 4.597028 16 O 6.459690 5.990585 4.816432 4.129540 4.884717 17 S 5.380530 4.872122 3.856528 3.454109 4.219295 18 H 4.042616 2.700860 2.137765 3.486576 4.662387 19 H 4.921706 4.222342 2.774828 2.143453 3.453564 6 7 8 9 10 6 C 0.000000 7 H 4.918822 0.000000 8 H 2.184052 5.560973 0.000000 9 H 3.441210 3.716464 2.494269 0.000000 10 C 4.215540 1.080767 4.571877 2.635702 0.000000 11 C 3.675120 2.702966 5.305605 4.657712 2.941840 12 H 2.129949 4.925546 4.305718 5.012607 4.656871 13 H 1.089177 6.002540 2.457695 4.305282 5.302382 14 H 4.047803 3.724825 5.940058 5.614652 4.021937 15 O 5.238275 3.022455 6.005912 4.744073 3.191747 16 O 5.957788 4.289386 7.445789 6.683781 4.817929 17 S 5.084757 3.643127 6.311334 5.496267 3.920179 18 H 4.874958 1.799633 4.763238 2.435090 1.080697 19 H 4.601414 2.091286 6.004613 4.925650 2.705062 11 12 13 14 15 11 C 0.000000 12 H 2.638737 0.000000 13 H 4.573449 2.492946 0.000000 14 H 1.080297 2.442534 4.769008 0.000000 15 O 3.601236 5.109525 6.143118 4.266178 0.000000 16 O 3.375366 4.837607 6.701590 3.352461 2.615380 17 S 3.144885 4.440187 5.881218 3.476866 1.408556 18 H 4.022477 5.612262 5.933775 5.102551 3.679999 19 H 1.080291 3.718795 5.561355 1.796735 3.428463 16 17 18 19 16 O 0.000000 17 S 1.409017 0.000000 18 H 5.649173 4.664737 0.000000 19 H 3.265641 3.169441 3.728309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6363089 0.5797529 0.5259303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0491313625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126967765810E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047791 -0.000055068 -0.000013717 2 6 -0.000150883 -0.000042751 0.000050726 3 6 -0.000167161 0.000017440 0.000108940 4 6 -0.000112957 0.000024818 0.000127972 5 6 -0.000000493 0.000012058 0.000026946 6 6 0.000029635 -0.000036373 -0.000043722 7 1 -0.000022780 0.000006564 0.000014937 8 1 -0.000001250 -0.000007937 -0.000003653 9 1 -0.000017529 -0.000007466 0.000006143 10 6 -0.000233412 0.000041879 0.000144501 11 6 -0.000183325 0.000073277 0.000231170 12 1 0.000005068 0.000004961 0.000001252 13 1 0.000013462 -0.000000066 -0.000007030 14 1 -0.000012511 0.000007712 0.000022022 15 8 0.000528581 0.000090455 -0.000116605 16 8 -0.000184268 -0.000214111 -0.000134086 17 16 0.000605501 0.000077150 -0.000452633 18 1 -0.000023074 0.000001485 0.000012153 19 1 -0.000024813 0.000005974 0.000024685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605501 RMS 0.000148540 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019803929 at pt 191 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.15353 # 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 -3.135333 0.210496 -0.616880 2 6 0 -2.400270 1.173299 -0.028145 3 6 0 -1.165266 0.872473 0.716017 4 6 0 -0.771949 -0.556931 0.831272 5 6 0 -1.620404 -1.544300 0.141528 6 6 0 -2.730198 -1.187587 -0.533327 7 1 0 0.482036 1.722818 1.791431 8 1 0 -4.046215 0.435547 -1.168627 9 1 0 -2.688025 2.223783 -0.082865 10 6 0 -0.440089 1.870940 1.247567 11 6 0 0.305675 -0.961219 1.525358 12 1 0 -1.309070 -2.586148 0.215758 13 1 0 -3.360533 -1.920750 -1.034742 14 1 0 0.602334 -1.995893 1.617365 15 8 0 1.916730 1.246380 -0.853189 16 8 0 3.208456 -0.937970 -0.218036 17 16 0 2.241797 -0.123893 -0.840715 18 1 0 -0.710050 2.913616 1.159287 19 1 0 0.950583 -0.294809 2.079445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346816 0.000000 3 C 2.469006 1.472925 0.000000 4 C 2.876051 2.526603 1.487004 0.000000 5 C 2.439160 2.832371 2.525467 1.473268 0.000000 6 C 1.457996 2.436769 2.872929 2.468724 1.346966 7 H 4.601352 3.452611 2.143177 2.773381 4.220959 8 H 1.088475 2.134035 3.470252 3.963007 3.394239 9 H 2.130394 1.090557 2.187017 3.498480 3.922833 10 C 3.673905 2.440585 1.343638 2.485557 3.778933 11 C 4.219316 3.780433 2.486187 1.344052 2.442283 12 H 3.442346 3.922199 3.497571 2.187482 1.089902 13 H 2.183468 3.392415 3.960613 3.470271 2.133864 14 H 4.881614 4.665524 3.487745 2.139441 2.706030 15 O 5.162581 4.395740 3.478637 3.649430 4.613966 16 O 6.459234 5.995942 4.824895 4.133989 4.880043 17 S 5.392166 4.887920 3.876112 3.473576 4.230716 18 H 4.042725 2.701027 2.137750 3.486563 4.662360 19 H 4.921403 4.222025 2.774582 2.143306 3.453509 6 7 8 9 10 6 C 0.000000 7 H 4.918680 0.000000 8 H 2.184049 5.560941 0.000000 9 H 3.441241 3.716617 2.494262 0.000000 10 C 4.215540 1.080761 4.571924 2.635861 0.000000 11 C 3.675044 2.702952 5.305417 4.657559 2.941845 12 H 2.129955 4.925241 4.305709 5.012597 4.656758 13 H 1.089159 6.002348 2.457686 4.305286 5.302343 14 H 4.047790 3.724725 5.939921 5.614527 4.021914 15 O 5.255517 3.046204 6.026082 4.769957 3.218361 16 O 5.952255 4.307100 7.444489 6.692043 4.832168 17 S 5.093788 3.665418 6.321360 5.512628 3.941166 18 H 4.875019 1.799632 4.763403 2.435406 1.080669 19 H 4.601281 2.091246 6.004280 4.925278 2.704896 11 12 13 14 15 11 C 0.000000 12 H 2.638721 0.000000 13 H 4.573390 2.492992 0.000000 14 H 1.080288 2.442615 4.769029 0.000000 15 O 3.623048 5.122178 6.157369 4.282944 0.000000 16 O 3.386163 4.828324 6.692121 3.358537 2.615982 17 S 3.169855 4.448314 5.886633 3.497768 1.408358 18 H 4.022443 5.612173 5.933795 5.102496 3.705362 19 H 1.080287 3.718816 5.561256 1.796797 3.450949 16 17 18 19 16 O 0.000000 17 S 1.408857 0.000000 18 H 5.664487 4.684001 0.000000 19 H 3.284823 3.197464 3.728054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6277718 0.5768653 0.5239478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7469090530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127656140065E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-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 -0.000043207 -0.000052244 -0.000013412 2 6 -0.000139018 -0.000041704 0.000045376 3 6 -0.000154839 0.000013442 0.000099659 4 6 -0.000107192 0.000019007 0.000125298 5 6 -0.000002462 0.000009760 0.000028745 6 6 0.000027990 -0.000035195 -0.000039427 7 1 -0.000020607 0.000005965 0.000013041 8 1 -0.000000938 -0.000007439 -0.000003453 9 1 -0.000016089 -0.000007094 0.000005462 10 6 -0.000211025 0.000037495 0.000125973 11 6 -0.000181962 0.000065108 0.000225944 12 1 0.000004492 0.000004524 0.000001602 13 1 0.000012843 0.000000113 -0.000006302 14 1 -0.000012854 0.000006814 0.000021815 15 8 0.000501575 0.000087081 -0.000097447 16 8 -0.000190542 -0.000192973 -0.000136727 17 16 0.000579133 0.000080955 -0.000430225 18 1 -0.000020641 0.000001457 0.000010124 19 1 -0.000024657 0.000004929 0.000023953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579133 RMS 0.000141167 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021684246 at pt 191 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.42275 # 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 -3.137673 0.207778 -0.617762 2 6 0 -2.406637 1.171691 -0.025852 3 6 0 -1.172494 0.873098 0.720699 4 6 0 -0.777263 -0.555696 0.837205 5 6 0 -1.620646 -1.544201 0.142846 6 6 0 -2.729029 -1.189369 -0.535287 7 1 0 0.471469 1.726127 1.798927 8 1 0 -4.047844 0.431186 -1.171355 9 1 0 -2.697119 2.221457 -0.079663 10 6 0 -0.449882 1.872787 1.253372 11 6 0 0.297213 -0.958478 1.536896 12 1 0 -1.306743 -2.585328 0.216473 13 1 0 -3.355634 -1.923344 -1.040138 14 1 0 0.595322 -1.992641 1.629863 15 8 0 1.934325 1.250516 -0.856590 16 8 0 3.204118 -0.947306 -0.221360 17 16 0 2.251037 -0.121561 -0.849240 18 1 0 -0.721473 2.914984 1.164764 19 1 0 0.938911 -0.290918 2.093315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.469020 1.472958 0.000000 4 C 2.875996 2.526577 1.487022 0.000000 5 C 2.439124 2.832368 2.525488 1.473286 0.000000 6 C 1.458016 2.436815 2.872990 2.468737 1.346953 7 H 4.601269 3.452638 2.143093 2.773258 4.220734 8 H 1.088479 2.134030 3.470273 3.962946 3.394196 9 H 2.130386 1.090543 2.187037 3.498438 3.922816 10 C 3.673910 2.440663 1.343610 2.485540 3.778858 11 C 4.219140 3.780292 2.486139 1.343987 2.442259 12 H 3.442338 3.922203 3.497567 2.187478 1.089908 13 H 2.183480 3.392434 3.960648 3.470284 2.133866 14 H 4.881486 4.665420 3.487723 2.139418 2.706073 15 O 5.183580 4.420440 3.504655 3.672064 4.631105 16 O 6.458302 6.000745 4.832812 4.138274 4.875169 17 S 5.403725 4.903509 3.895461 3.493304 4.242414 18 H 4.042819 2.701188 2.137736 3.486550 4.662313 19 H 4.921095 4.221704 2.774353 2.143170 3.453460 6 7 8 9 10 6 C 0.000000 7 H 4.918522 0.000000 8 H 2.184045 5.560902 0.000000 9 H 3.441271 3.716773 2.494258 0.000000 10 C 4.215520 1.080754 4.571963 2.636024 0.000000 11 C 3.674968 2.702985 5.305215 4.657389 2.941871 12 H 2.129962 4.924920 4.305700 5.012586 4.656625 13 H 1.089141 6.002136 2.457678 4.305290 5.302282 14 H 4.047768 3.724669 5.939760 5.614380 4.021907 15 O 5.272869 3.068863 6.046215 4.795478 3.244010 16 O 5.946375 4.323907 7.442693 6.699681 4.845562 17 S 5.102925 3.686950 6.331286 5.528673 3.961485 18 H 4.875056 1.799627 4.763554 2.435725 1.080642 19 H 4.601146 2.091323 6.003934 4.924893 2.704787 11 12 13 14 15 11 C 0.000000 12 H 2.638718 0.000000 13 H 4.573332 2.493040 0.000000 14 H 1.080280 2.442703 4.769042 0.000000 15 O 3.645349 5.135142 6.171769 4.300400 0.000000 16 O 3.397306 4.818991 6.682319 3.365348 2.616546 17 S 3.195545 4.456870 5.892166 3.519700 1.408174 18 H 4.022426 5.612061 5.933786 5.102456 3.729556 19 H 1.080285 3.718846 5.561156 1.796860 3.474019 16 17 18 19 16 O 0.000000 17 S 1.408706 0.000000 18 H 5.678810 4.702407 0.000000 19 H 3.304501 3.226296 3.727853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192891 0.5740269 0.5219906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4491693830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128308099719E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-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 -0.000039147 -0.000049750 -0.000013025 2 6 -0.000128195 -0.000040694 0.000040593 3 6 -0.000143381 0.000009829 0.000091086 4 6 -0.000101558 0.000013711 0.000122765 5 6 -0.000004189 0.000007617 0.000030276 6 6 0.000026475 -0.000034203 -0.000035466 7 1 -0.000018591 0.000005425 0.000011309 8 1 -0.000000682 -0.000006993 -0.000003256 9 1 -0.000014782 -0.000006741 0.000004859 10 6 -0.000190399 0.000033546 0.000108901 11 6 -0.000180681 0.000057841 0.000220523 12 1 0.000003975 0.000004112 0.000001905 13 1 0.000012264 0.000000257 -0.000005634 14 1 -0.000013180 0.000006023 0.000021573 15 8 0.000477182 0.000083573 -0.000080432 16 8 -0.000196118 -0.000173347 -0.000139684 17 16 0.000553924 0.000084407 -0.000407734 18 1 -0.000018407 0.000001402 0.000008274 19 1 -0.000024508 0.000003983 0.000023166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553924 RMS 0.000134367 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023661607 at pt 143 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.69197 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.139922 0.205042 -0.618657 2 6 0 -2.412819 1.170031 -0.023675 3 6 0 -1.179534 0.873608 0.725216 4 6 0 -0.782658 -0.554618 0.843269 5 6 0 -1.620982 -1.544204 0.144307 6 6 0 -2.727884 -1.191186 -0.537160 7 1 0 0.461427 1.729281 1.805766 8 1 0 -4.049374 0.426849 -1.174080 9 1 0 -2.705935 2.219092 -0.076649 10 6 0 -0.459203 1.874514 1.258627 11 6 0 0.288444 -0.955979 1.548808 12 1 0 -1.304596 -2.584622 0.217405 13 1 0 -3.350787 -1.925931 -1.045421 14 1 0 0.587829 -1.989665 1.642894 15 8 0 1.951953 1.254818 -0.859555 16 8 0 3.199408 -0.956549 -0.224898 17 16 0 2.260268 -0.119015 -0.857826 18 1 0 -0.732210 2.916262 1.169426 19 1 0 0.926860 -0.287322 2.107678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346806 0.000000 3 C 2.469028 1.472989 0.000000 4 C 2.875936 2.526545 1.487036 0.000000 5 C 2.439089 2.832366 2.525500 1.473301 0.000000 6 C 1.458036 2.436858 2.873040 2.468747 1.346942 7 H 4.601179 3.452666 2.143016 2.773146 4.220495 8 H 1.088483 2.134025 3.470289 3.962879 3.394154 9 H 2.130379 1.090528 2.187057 3.498387 3.922798 10 C 3.673907 2.440740 1.343583 2.485523 3.778766 11 C 4.218954 3.780138 2.486092 1.343926 2.442241 12 H 3.442332 3.922206 3.497552 2.187474 1.089915 13 H 2.183492 3.392452 3.960671 3.470293 2.133868 14 H 4.881340 4.665300 3.487698 2.139391 2.706113 15 O 5.204542 4.444899 3.530302 3.694830 4.648455 16 O 6.456891 6.004992 4.840178 4.142388 4.870093 17 S 5.415188 4.918860 3.914532 3.513242 4.254355 18 H 4.042900 2.701344 2.137723 3.486536 4.662247 19 H 4.920777 4.221374 2.774140 2.143042 3.453415 6 7 8 9 10 6 C 0.000000 7 H 4.918347 0.000000 8 H 2.184042 5.560858 0.000000 9 H 3.441300 3.716933 2.494257 0.000000 10 C 4.215481 1.080746 4.571994 2.636192 0.000000 11 C 3.674891 2.703067 5.304998 4.657199 2.941916 12 H 2.129973 4.924580 4.305693 5.012573 4.656471 13 H 1.089122 6.001901 2.457672 4.305295 5.302195 14 H 4.047735 3.724656 5.939574 5.614210 4.021917 15 O 5.290345 3.090424 6.066332 4.820653 3.268699 16 O 5.940148 4.339795 7.440402 6.706695 4.858106 17 S 5.112146 3.707661 6.341101 5.544380 3.981087 18 H 4.875068 1.799618 4.763694 2.436051 1.080616 19 H 4.601010 2.091522 6.003572 4.924490 2.704735 11 12 13 14 15 11 C 0.000000 12 H 2.638729 0.000000 13 H 4.573274 2.493091 0.000000 14 H 1.080273 2.442799 4.769046 0.000000 15 O 3.668120 5.148423 6.186337 4.318536 0.000000 16 O 3.408774 4.809606 6.672182 3.372880 2.617074 17 S 3.221876 4.465825 5.897802 3.542596 1.408005 18 H 4.022427 5.611925 5.933745 5.102431 3.752585 19 H 1.080283 3.718886 5.561055 1.796924 3.497640 16 17 18 19 16 O 0.000000 17 S 1.408562 0.000000 18 H 5.692137 4.719913 0.000000 19 H 3.324643 3.255844 3.727705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108770 0.5712407 0.5200599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1561697429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128926712755E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.11D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-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 -0.000035581 -0.000047569 -0.000012532 2 6 -0.000118321 -0.000039706 0.000036297 3 6 -0.000132696 0.000006642 0.000083152 4 6 -0.000095961 0.000008992 0.000120176 5 6 -0.000005651 0.000005642 0.000031525 6 6 0.000025071 -0.000033367 -0.000031752 7 1 -0.000016736 0.000004939 0.000009731 8 1 -0.000000478 -0.000006600 -0.000003055 9 1 -0.000013595 -0.000006410 0.000004320 10 6 -0.000171533 0.000029991 0.000093263 11 6 -0.000179105 0.000051496 0.000214541 12 1 0.000003515 0.000003728 0.000002166 13 1 0.000011715 0.000000363 -0.000005013 14 1 -0.000013450 0.000005352 0.000021251 15 8 0.000455199 0.000079827 -0.000065379 16 8 -0.000200941 -0.000155137 -0.000142839 17 16 0.000529242 0.000087366 -0.000384758 18 1 -0.000016371 0.000001310 0.000006605 19 1 -0.000024325 0.000003142 0.000022297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529242 RMS 0.000128001 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025726181 at pt 143 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.96118 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.142088 0.202283 -0.619556 2 6 0 -2.418821 1.168318 -0.021612 3 6 0 -1.186383 0.874009 0.729561 4 6 0 -0.788119 -0.553689 0.849445 5 6 0 -1.621405 -1.544309 0.145906 6 6 0 -2.726765 -1.193043 -0.538942 7 1 0 0.451912 1.732289 1.811946 8 1 0 -4.050817 0.422526 -1.176786 9 1 0 -2.714484 2.216687 -0.073821 10 6 0 -0.468051 1.876125 1.263334 11 6 0 0.279397 -0.953707 1.561048 12 1 0 -1.302618 -2.584032 0.218549 13 1 0 -3.345997 -1.928522 -1.050575 14 1 0 0.579888 -1.986948 1.656413 15 8 0 1.969642 1.259286 -0.862100 16 8 0 3.194325 -0.965704 -0.228669 17 16 0 2.269462 -0.116260 -0.866430 18 1 0 -0.742269 2.917457 1.173287 19 1 0 0.914464 -0.284003 2.122470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.469031 1.473018 0.000000 4 C 2.875869 2.526507 1.487047 0.000000 5 C 2.439055 2.832363 2.525502 1.473316 0.000000 6 C 1.458055 2.436901 2.873078 2.468752 1.346931 7 H 4.601082 3.452695 2.142945 2.773046 4.220240 8 H 1.088486 2.134021 3.470300 3.962803 3.394112 9 H 2.130375 1.090514 2.187075 3.498327 3.922779 10 C 3.673893 2.440815 1.343559 2.485507 3.778655 11 C 4.218756 3.779971 2.486047 1.343869 2.442230 12 H 3.442327 3.922208 3.497527 2.187471 1.089921 13 H 2.183503 3.392468 3.960681 3.470299 2.133870 14 H 4.881175 4.665161 3.487671 2.139362 2.706151 15 O 5.225501 4.469150 3.555604 3.717729 4.666030 16 O 6.455007 6.008688 4.846995 4.146317 4.864807 17 S 5.426535 4.933949 3.933280 3.533323 4.266497 18 H 4.042967 2.701498 2.137711 3.486521 4.662160 19 H 4.920446 4.221032 2.773941 2.142922 3.453377 6 7 8 9 10 6 C 0.000000 7 H 4.918152 0.000000 8 H 2.184038 5.560807 0.000000 9 H 3.441329 3.717099 2.494260 0.000000 10 C 4.215421 1.080739 4.572018 2.636366 0.000000 11 C 3.674812 2.703199 5.304763 4.656986 2.941982 12 H 2.129985 4.924217 4.305688 5.012559 4.656294 13 H 1.089104 6.001639 2.457667 4.305301 5.302083 14 H 4.047693 3.724687 5.939361 5.614014 4.021942 15 O 5.307973 3.110910 6.086471 4.845517 3.292462 16 O 5.933570 4.354779 7.437621 6.713093 4.869811 17 S 5.121425 3.727508 6.350791 5.559730 3.999933 18 H 4.875054 1.799605 4.763823 2.436388 1.080591 19 H 4.600871 2.091844 6.003191 4.924064 2.704739 11 12 13 14 15 11 C 0.000000 12 H 2.638756 0.000000 13 H 4.573218 2.493144 0.000000 14 H 1.080267 2.442906 4.769042 0.000000 15 O 3.691329 5.162032 6.201101 4.337322 0.000000 16 O 3.420532 4.800155 6.661708 3.381088 2.617568 17 S 3.248742 4.475135 5.903523 3.566353 1.407848 18 H 4.022445 5.611764 5.933672 5.102421 3.774492 19 H 1.080282 3.718939 5.560952 1.796991 3.521761 16 17 18 19 16 O 0.000000 17 S 1.408427 0.000000 18 H 5.704489 4.736497 0.000000 19 H 3.345196 3.285982 3.727607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6025545 0.5685097 0.5181565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8681501010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129514348241E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-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 -0.000032462 -0.000045672 -0.000011923 2 6 -0.000109304 -0.000038733 0.000032419 3 6 -0.000122696 0.000003909 0.000075793 4 6 -0.000090340 0.000004898 0.000117335 5 6 -0.000006819 0.000003847 0.000032491 6 6 0.000023742 -0.000032665 -0.000028213 7 1 -0.000015044 0.000004504 0.000008296 8 1 -0.000000319 -0.000006256 -0.000002850 9 1 -0.000012516 -0.000006101 0.000003835 10 6 -0.000154384 0.000026792 0.000079003 11 6 -0.000176883 0.000046060 0.000207716 12 1 0.000003111 0.000003377 0.000002383 13 1 0.000011183 0.000000432 -0.000004424 14 1 -0.000013632 0.000004801 0.000020819 15 8 0.000435395 0.000075699 -0.000052060 16 8 -0.000204982 -0.000138205 -0.000146096 17 16 0.000504542 0.000089727 -0.000360963 18 1 -0.000014531 0.000001177 0.000005115 19 1 -0.000024062 0.000002410 0.000021325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504542 RMS 0.000121935 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 = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027884664 at pt 143 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.23040 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.144178 0.199492 -0.620450 2 6 0 -2.424652 1.166551 -0.019663 3 6 0 -1.193044 0.874308 0.733727 4 6 0 -0.793632 -0.552901 0.855707 5 6 0 -1.621906 -1.544514 0.147637 6 6 0 -2.725672 -1.194947 -0.540623 7 1 0 0.442913 1.735164 1.817473 8 1 0 -4.052190 0.418202 -1.179457 9 1 0 -2.722781 2.214241 -0.071174 10 6 0 -0.476440 1.877630 1.267499 11 6 0 0.270109 -0.951638 1.573556 12 1 0 -1.300793 -2.583554 0.219898 13 1 0 -3.341267 -1.931129 -1.055583 14 1 0 0.571546 -1.984467 1.670351 15 8 0 1.987429 1.263918 -0.864241 16 8 0 3.188867 -0.974782 -0.232695 17 16 0 2.278591 -0.113304 -0.875004 18 1 0 -0.751679 2.918574 1.176371 19 1 0 0.901771 -0.280928 2.137610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346799 0.000000 3 C 2.469028 1.473044 0.000000 4 C 2.875796 2.526463 1.487056 0.000000 5 C 2.439022 2.832360 2.525495 1.473329 0.000000 6 C 1.458074 2.436942 2.873105 2.468753 1.346922 7 H 4.600976 3.452726 2.142880 2.772955 4.219967 8 H 1.088489 2.134018 3.470306 3.962719 3.394071 9 H 2.130373 1.090499 2.187094 3.498257 3.922759 10 C 3.673871 2.440891 1.343536 2.485491 3.778525 11 C 4.218545 3.779789 2.486003 1.343816 2.442226 12 H 3.442325 3.922211 3.497491 2.187468 1.089926 13 H 2.183514 3.392483 3.960679 3.470301 2.133873 14 H 4.880989 4.665004 3.487640 2.139330 2.706187 15 O 5.246507 4.493245 3.580602 3.740769 4.683854 16 O 6.452653 6.011845 4.853272 4.150047 4.859298 17 S 5.437744 4.948750 3.951663 3.553471 4.278788 18 H 4.043022 2.701651 2.137699 3.486506 4.662053 19 H 4.920102 4.220676 2.773753 2.142810 3.453344 6 7 8 9 10 6 C 0.000000 7 H 4.917937 0.000000 8 H 2.184035 5.560750 0.000000 9 H 3.441359 3.717274 2.494268 0.000000 10 C 4.215338 1.080731 4.572036 2.636551 0.000000 11 C 3.674732 2.703380 5.304509 4.656750 2.942069 12 H 2.130001 4.923828 4.305685 5.012545 4.656092 13 H 1.089085 6.001349 2.457664 4.305308 5.301942 14 H 4.047641 3.724761 5.939121 5.613791 4.021984 15 O 5.325793 3.130366 6.106685 4.870128 3.315360 16 O 5.926640 4.368896 7.434357 6.718894 4.880708 17 S 5.130731 3.746462 6.360344 5.574704 4.018001 18 H 4.875015 1.799589 4.763944 2.436739 1.080567 19 H 4.600729 2.092287 6.002787 4.923614 2.704798 11 12 13 14 15 11 C 0.000000 12 H 2.638801 0.000000 13 H 4.573162 2.493200 0.000000 14 H 1.080263 2.443026 4.769033 0.000000 15 O 3.714933 5.175983 6.216104 4.356706 0.000000 16 O 3.432524 4.790619 6.650894 3.389899 2.618030 17 S 3.276011 4.484744 5.909306 3.590833 1.407705 18 H 4.022481 5.611575 5.933566 5.102426 3.795351 19 H 1.080281 3.719005 5.560847 1.797060 3.546309 16 17 18 19 16 O 0.000000 17 S 1.408300 0.000000 18 H 5.715906 4.752153 0.000000 19 H 3.366093 3.316560 3.727558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5943430 0.5658367 0.5162804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5853261326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130072711989E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-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 -0.000029750 -0.000044029 -0.000011190 2 6 -0.000101056 -0.000037767 0.000028884 3 6 -0.000113302 0.000001636 0.000068920 4 6 -0.000084655 0.000001463 0.000114085 5 6 -0.000007685 0.000002237 0.000033164 6 6 0.000022459 -0.000032072 -0.000024791 7 1 -0.000013513 0.000004117 0.000006995 8 1 -0.000000203 -0.000005959 -0.000002634 9 1 -0.000011534 -0.000005816 0.000003394 10 6 -0.000138879 0.000023928 0.000066061 11 6 -0.000173721 0.000041501 0.000199850 12 1 0.000002759 0.000003060 0.000002564 13 1 0.000010656 0.000000464 -0.000003857 14 1 -0.000013696 0.000004368 0.000020252 15 8 0.000417515 0.000071041 -0.000040225 16 8 -0.000208224 -0.000122401 -0.000149373 17 16 0.000479400 0.000091430 -0.000336136 18 1 -0.000012883 0.000001008 0.000003795 19 1 -0.000023687 0.000001791 0.000020242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479400 RMS 0.000116059 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030154740 at pt 143 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.49962 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.146206 0.196659 -0.621329 2 6 0 -2.430326 1.164727 -0.017824 3 6 0 -1.199521 0.874514 0.737709 4 6 0 -0.799176 -0.552239 0.862028 5 6 0 -1.622472 -1.544817 0.149494 6 6 0 -2.724607 -1.196907 -0.542194 7 1 0 0.434408 1.737926 1.822364 8 1 0 -4.053511 0.413858 -1.182077 9 1 0 -2.730849 2.211747 -0.068705 10 6 0 -0.484394 1.879042 1.271138 11 6 0 0.260629 -0.949743 1.586261 12 1 0 -1.299100 -2.583184 0.221445 13 1 0 -3.336604 -1.933769 -1.060422 14 1 0 0.562867 -1.982186 1.684631 15 8 0 2.005366 1.268716 -0.865988 16 8 0 3.183028 -0.983800 -0.236999 17 16 0 2.287619 -0.110157 -0.883499 18 1 0 -0.760480 2.919624 1.178713 19 1 0 0.888838 -0.278058 2.153003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346795 0.000000 3 C 2.469019 1.473069 0.000000 4 C 2.875717 2.526412 1.487063 0.000000 5 C 2.438991 2.832358 2.525480 1.473340 0.000000 6 C 1.458093 2.436981 2.873121 2.468749 1.346914 7 H 4.600863 3.452759 2.142821 2.772874 4.219674 8 H 1.088492 2.134015 3.470308 3.962625 3.394030 9 H 2.130374 1.090484 2.187113 3.498177 3.922740 10 C 3.673838 2.440967 1.343514 2.485475 3.778375 11 C 4.218320 3.779591 2.485960 1.343767 2.442229 12 H 3.442325 3.922213 3.497445 2.187466 1.089932 13 H 2.183525 3.392496 3.960663 3.470300 2.133876 14 H 4.880783 4.664827 3.487608 2.139296 2.706223 15 O 5.267624 4.517251 3.605349 3.763957 4.701955 16 O 6.449837 6.014478 4.859025 4.153559 4.853550 17 S 5.448792 4.963238 3.969640 3.573599 4.291170 18 H 4.043065 2.701804 2.137689 3.486490 4.661926 19 H 4.919742 4.220304 2.773576 2.142705 3.453318 6 7 8 9 10 6 C 0.000000 7 H 4.917698 0.000000 8 H 2.184032 5.560686 0.000000 9 H 3.441388 3.717459 2.494281 0.000000 10 C 4.215233 1.080723 4.572047 2.636746 0.000000 11 C 3.674649 2.703611 5.304235 4.656488 2.942175 12 H 2.130019 4.923412 4.305684 5.012530 4.655864 13 H 1.089067 6.001028 2.457663 4.305316 5.301774 14 H 4.047579 3.724877 5.938854 5.613540 4.022042 15 O 5.343855 3.148858 6.127045 4.894559 3.337471 16 O 5.919350 4.382200 7.430620 6.724120 4.890841 17 S 5.140032 3.764505 6.369747 5.589289 4.035274 18 H 4.874950 1.799570 4.764057 2.437108 1.080544 19 H 4.600582 2.092850 6.002359 4.923135 2.704910 11 12 13 14 15 11 C 0.000000 12 H 2.638865 0.000000 13 H 4.573109 2.493260 0.000000 14 H 1.080260 2.443160 4.769018 0.000000 15 O 3.738876 5.190293 6.231401 4.376623 0.000000 16 O 3.444684 4.780970 6.639733 3.399218 2.618462 17 S 3.303530 4.494588 5.915129 3.615876 1.407574 18 H 4.022532 5.611360 5.933427 5.102444 3.815260 19 H 1.080280 3.719085 5.560741 1.797131 3.571198 16 17 18 19 16 O 0.000000 17 S 1.408180 0.000000 18 H 5.726449 4.766886 0.000000 19 H 3.387254 3.347406 3.727554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5862653 0.5632243 0.5144310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3078969293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130602945325E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.84D-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 -0.000027412 -0.000042610 -0.000010326 2 6 -0.000093490 -0.000036792 0.000025633 3 6 -0.000104450 -0.000000174 0.000062458 4 6 -0.000078892 -0.000001310 0.000110305 5 6 -0.000008242 0.000000812 0.000033541 6 6 0.000021192 -0.000031567 -0.000021441 7 1 -0.000012136 0.000003777 0.000005814 8 1 -0.000000125 -0.000005703 -0.000002409 9 1 -0.000010637 -0.000005554 0.000002987 10 6 -0.000124930 0.000021383 0.000054361 11 6 -0.000169415 0.000037763 0.000190860 12 1 0.000002458 0.000002778 0.000002704 13 1 0.000010125 0.000000458 -0.000003304 14 1 -0.000013621 0.000004044 0.000019542 15 8 0.000401294 0.000065698 -0.000029616 16 8 -0.000210670 -0.000107568 -0.000152588 17 16 0.000453540 0.000092471 -0.000310212 18 1 -0.000011417 0.000000811 0.000002640 19 1 -0.000023172 0.000001283 0.000019049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453540 RMS 0.000110294 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032566127 at pt 286 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.76885 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.148186 0.193771 -0.622182 2 6 0 -2.435859 1.162842 -0.016095 3 6 0 -1.205822 0.874637 0.741500 4 6 0 -0.804731 -0.551686 0.868376 5 6 0 -1.623089 -1.545215 0.151470 6 6 0 -2.723572 -1.198933 -0.543643 7 1 0 0.426367 1.740598 1.826636 8 1 0 -4.054801 0.409469 -1.184626 9 1 0 -2.738713 2.209202 -0.066415 10 6 0 -0.491944 1.880376 1.274266 11 6 0 0.251013 -0.947987 1.599087 12 1 0 -1.297516 -2.582916 0.223185 13 1 0 -3.332011 -1.936463 -1.065064 14 1 0 0.553925 -1.980067 1.699163 15 8 0 2.023514 1.273676 -0.867349 16 8 0 3.176802 -0.992782 -0.241608 17 16 0 2.296513 -0.106830 -0.891868 18 1 0 -0.768727 2.920616 1.180352 19 1 0 0.875732 -0.275347 2.168547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346793 0.000000 3 C 2.469004 1.473093 0.000000 4 C 2.875630 2.526356 1.487067 0.000000 5 C 2.438960 2.832357 2.525456 1.473351 0.000000 6 C 1.458111 2.437020 2.873126 2.468740 1.346906 7 H 4.600740 3.452795 2.142767 2.772802 4.219362 8 H 1.088494 2.134012 3.470305 3.962523 3.393989 9 H 2.130377 1.090468 2.187131 3.498088 3.922720 10 C 3.673796 2.441044 1.343493 2.485459 3.778205 11 C 4.218080 3.779377 2.485917 1.343722 2.442240 12 H 3.442327 3.922217 3.497389 2.187465 1.089938 13 H 2.183536 3.392509 3.960635 3.470294 2.133880 14 H 4.880557 4.664632 3.487573 2.139258 2.706259 15 O 5.288930 4.541247 3.629909 3.787302 4.720366 16 O 6.446566 6.016605 4.864273 4.156830 4.847541 17 S 5.459656 4.977388 3.987170 3.593615 4.303579 18 H 4.043097 2.701959 2.137679 3.486474 4.661778 19 H 4.919365 4.219915 2.773409 2.142606 3.453298 6 7 8 9 10 6 C 0.000000 7 H 4.917436 0.000000 8 H 2.184030 5.560617 0.000000 9 H 3.441418 3.717655 2.494298 0.000000 10 C 4.215104 1.080715 4.572053 2.636954 0.000000 11 C 3.674564 2.703889 5.303940 4.656200 2.942300 12 H 2.130040 4.922966 4.305685 5.012516 4.655609 13 H 1.089049 6.000675 2.457665 4.305327 5.301576 14 H 4.047510 3.725032 5.938558 5.613261 4.022113 15 O 5.362221 3.166458 6.147636 4.918893 3.358888 16 O 5.911695 4.394758 7.426417 6.728797 4.900266 17 S 5.149292 3.781627 6.378986 5.603471 4.051743 18 H 4.874860 1.799548 4.764164 2.437495 1.080522 19 H 4.600432 2.093530 6.001907 4.922626 2.705072 11 12 13 14 15 11 C 0.000000 12 H 2.638947 0.000000 13 H 4.573057 2.493323 0.000000 14 H 1.080259 2.443311 4.768998 0.000000 15 O 3.763091 5.204979 6.247058 4.396990 0.000000 16 O 3.456936 4.771172 6.628217 3.408931 2.618866 17 S 3.331136 4.504596 5.920966 3.641300 1.407455 18 H 4.022598 5.611118 5.933256 5.102476 3.834332 19 H 1.080278 3.719181 5.560633 1.797206 3.596323 16 17 18 19 16 O 0.000000 17 S 1.408068 0.000000 18 H 5.736188 4.780714 0.000000 19 H 3.408590 3.378336 3.727593 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5783457 0.5606749 0.5126075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0360621720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131105769755E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-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 -0.000025415 -0.000041391 -0.000009335 2 6 -0.000086527 -0.000035801 0.000022623 3 6 -0.000096094 -0.000001549 0.000056330 4 6 -0.000073067 -0.000003424 0.000105930 5 6 -0.000008489 -0.000000430 0.000033627 6 6 0.000019917 -0.000031122 -0.000018145 7 1 -0.000010905 0.000003479 0.000004748 8 1 -0.000000081 -0.000005487 -0.000002172 9 1 -0.000009816 -0.000005314 0.000002610 10 6 -0.000112425 0.000019154 0.000043823 11 6 -0.000163846 0.000034779 0.000180762 12 1 0.000002203 0.000002532 0.000002810 13 1 0.000009582 0.000000416 -0.000002764 14 1 -0.000013396 0.000003819 0.000018689 15 8 0.000386472 0.000059496 -0.000019977 16 8 -0.000212339 -0.000093545 -0.000155683 17 16 0.000426854 0.000092907 -0.000283270 18 1 -0.000010124 0.000000597 0.000001637 19 1 -0.000022503 0.000000884 0.000017758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426854 RMS 0.000104598 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035162666 at pt 286 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.03807 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.150132 0.190812 -0.622998 2 6 0 -2.441270 1.160893 -0.014476 3 6 0 -1.211957 0.874689 0.745093 4 6 0 -0.810272 -0.551223 0.874717 5 6 0 -1.623743 -1.545702 0.153560 6 6 0 -2.722569 -1.201037 -0.544957 7 1 0 0.418754 1.743206 1.830312 8 1 0 -4.056084 0.405009 -1.187087 9 1 0 -2.746402 2.206598 -0.064305 10 6 0 -0.499123 1.881648 1.276903 11 6 0 0.241323 -0.946329 1.611951 12 1 0 -1.296013 -2.582742 0.225112 13 1 0 -3.327496 -1.939231 -1.069477 14 1 0 0.544803 -1.978064 1.713851 15 8 0 2.041938 1.278798 -0.868319 16 8 0 3.170181 -1.001752 -0.246550 17 16 0 2.305234 -0.103336 -0.900061 18 1 0 -0.776480 2.921562 1.181330 19 1 0 0.862524 -0.272744 2.184131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346790 0.000000 3 C 2.468984 1.473115 0.000000 4 C 2.875537 2.526294 1.487071 0.000000 5 C 2.438932 2.832357 2.525425 1.473361 0.000000 6 C 1.458130 2.437059 2.873120 2.468727 1.346900 7 H 4.600609 3.452834 2.142718 2.772737 4.219029 8 H 1.088497 2.134011 3.470299 3.962412 3.393949 9 H 2.130383 1.090453 2.187150 3.497990 3.922702 10 C 3.673745 2.441123 1.343473 2.485443 3.778015 11 C 4.217826 3.779147 2.485875 1.343679 2.442258 12 H 3.442332 3.922222 3.497325 2.187465 1.089944 13 H 2.183548 3.392521 3.960596 3.470285 2.133884 14 H 4.880311 4.664419 3.487535 2.139217 2.706296 15 O 5.310508 4.565315 3.654344 3.810807 4.739120 16 O 6.442847 6.018245 4.869037 4.159834 4.841247 17 S 5.470311 4.991175 4.004210 3.613422 4.315947 18 H 4.043120 2.702116 2.137670 3.486458 4.661611 19 H 4.918971 4.219508 2.773249 2.142514 3.453284 6 7 8 9 10 6 C 0.000000 7 H 4.917152 0.000000 8 H 2.184028 5.560543 0.000000 9 H 3.441450 3.717865 2.494319 0.000000 10 C 4.214953 1.080706 4.572054 2.637175 0.000000 11 C 3.674477 2.704211 5.303624 4.655887 2.942443 12 H 2.130065 4.922491 4.305689 5.012502 4.655328 13 H 1.089031 6.000292 2.457669 4.305339 5.301350 14 H 4.047432 3.725225 5.938235 5.612955 4.022199 15 O 5.380955 3.183238 6.168548 4.943222 3.379703 16 O 5.903665 4.406642 7.421758 6.732955 4.909042 17 S 5.158473 3.797823 6.388048 5.617233 4.067401 18 H 4.874747 1.799524 4.764266 2.437903 1.080501 19 H 4.600277 2.094319 6.001431 4.922088 2.705282 11 12 13 14 15 11 C 0.000000 12 H 2.639048 0.000000 13 H 4.573006 2.493390 0.000000 14 H 1.080260 2.443478 4.768976 0.000000 15 O 3.787498 5.220057 6.263146 4.417711 0.000000 16 O 3.469194 4.761185 6.616335 3.418913 2.619244 17 S 3.358656 4.514692 5.926792 3.666914 1.407348 18 H 4.022678 5.610850 5.933054 5.102520 3.852689 19 H 1.080277 3.719292 5.560524 1.797284 3.621568 16 17 18 19 16 O 0.000000 17 S 1.407964 0.000000 18 H 5.745204 4.793658 0.000000 19 H 3.430006 3.409157 3.727672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5706098 0.5581915 0.5108087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7700496873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131581655036E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.97D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-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 -0.000023726 -0.000040343 -0.000008230 2 6 -0.000080110 -0.000034787 0.000019816 3 6 -0.000088198 -0.000002508 0.000050500 4 6 -0.000067204 -0.000004908 0.000100942 5 6 -0.000008440 -0.000001497 0.000033422 6 6 0.000018618 -0.000030716 -0.000014900 7 1 -0.000009810 0.000003226 0.000003783 8 1 -0.000000068 -0.000005305 -0.000001924 9 1 -0.000009061 -0.000005095 0.000002257 10 6 -0.000101249 0.000017233 0.000034356 11 6 -0.000157006 0.000032465 0.000169677 12 1 0.000001991 0.000002320 0.000002880 13 1 0.000009024 0.000000339 -0.000002237 14 1 -0.000013018 0.000003675 0.000017706 15 8 0.000372800 0.000052225 -0.000011079 16 8 -0.000213281 -0.000080173 -0.000158608 17 16 0.000399406 0.000092883 -0.000255527 18 1 -0.000008993 0.000000377 0.000000776 19 1 -0.000021674 0.000000590 0.000016390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399406 RMS 0.000098969 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038007371 at pt 286 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.30729 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152062 0.187765 -0.623765 2 6 0 -2.446576 1.158876 -0.012968 3 6 0 -1.217934 0.874683 0.748478 4 6 0 -0.815773 -0.550829 0.881016 5 6 0 -1.624414 -1.546275 0.155755 6 6 0 -2.721600 -1.203232 -0.546120 7 1 0 0.411536 1.745780 1.833407 8 1 0 -4.057385 0.400449 -1.189437 9 1 0 -2.753944 2.203929 -0.062378 10 6 0 -0.505969 1.882876 1.279062 11 6 0 0.231625 -0.944728 1.624770 12 1 0 -1.294562 -2.582654 0.227218 13 1 0 -3.323067 -1.942098 -1.073628 14 1 0 0.535593 -1.976131 1.728597 15 8 0 2.060705 1.284077 -0.868883 16 8 0 3.163153 -1.010739 -0.251854 17 16 0 2.313741 -0.099685 -0.908032 18 1 0 -0.783802 2.922476 1.181683 19 1 0 0.849296 -0.270193 2.199645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.468959 1.473135 0.000000 4 C 2.875436 2.526226 1.487073 0.000000 5 C 2.438904 2.832359 2.525388 1.473369 0.000000 6 C 1.458150 2.437097 2.873104 2.468709 1.346894 7 H 4.600471 3.452877 2.142674 2.772679 4.218677 8 H 1.088499 2.134010 3.470288 3.962292 3.393910 9 H 2.130392 1.090437 2.187169 3.497884 3.922684 10 C 3.673685 2.441204 1.343453 2.485426 3.777806 11 C 4.217557 3.778901 2.485833 1.343640 2.442283 12 H 3.442340 3.922228 3.497251 2.187465 1.089951 13 H 2.183561 3.392532 3.960545 3.470272 2.133888 14 H 4.880046 4.664188 3.487496 2.139175 2.706333 15 O 5.332440 4.589537 3.678713 3.834468 4.758243 16 O 6.438685 6.019415 4.873336 4.162542 4.834640 17 S 5.480734 5.004572 4.020715 3.632917 4.328203 18 H 4.043135 2.702276 2.137660 3.486441 4.661426 19 H 4.918560 4.219083 2.773097 2.142426 3.453275 6 7 8 9 10 6 C 0.000000 7 H 4.916845 0.000000 8 H 2.184027 5.560464 0.000000 9 H 3.441482 3.718086 2.494345 0.000000 10 C 4.214781 1.080698 4.572050 2.637410 0.000000 11 C 3.674387 2.704576 5.303289 4.655548 2.942602 12 H 2.130092 4.921987 4.305695 5.012489 4.655021 13 H 1.089014 5.999880 2.457675 4.305353 5.301097 14 H 4.047347 3.725452 5.937887 5.612624 4.022296 15 O 5.400122 3.199266 6.189877 4.967637 3.400006 16 O 5.895249 4.417930 7.416649 6.736618 4.917231 17 S 5.167539 3.813085 6.396920 5.630560 4.082242 18 H 4.874611 1.799497 4.764365 2.438331 1.080482 19 H 4.600117 2.095212 6.000930 4.921521 2.705536 11 12 13 14 15 11 C 0.000000 12 H 2.639167 0.000000 13 H 4.572957 2.493461 0.000000 14 H 1.080263 2.443661 4.768950 0.000000 15 O 3.812008 5.235538 6.279739 4.438674 0.000000 16 O 3.481369 4.750963 6.604074 3.429029 2.619598 17 S 3.385911 4.524796 5.932581 3.692516 1.407252 18 H 4.022771 5.610556 5.932822 5.102574 3.870451 19 H 1.080276 3.719418 5.560413 1.797364 3.646798 16 17 18 19 16 O 0.000000 17 S 1.407866 0.000000 18 H 5.753578 4.805740 0.000000 19 H 3.451404 3.439670 3.727786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630848 0.5557776 0.5090340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5101442645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132030985938E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-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 -0.000022312 -0.000039441 -0.000007025 2 6 -0.000074189 -0.000033747 0.000017197 3 6 -0.000080745 -0.000003084 0.000044922 4 6 -0.000061350 -0.000005797 0.000095390 5 6 -0.000008116 -0.000002398 0.000032942 6 6 0.000017295 -0.000030329 -0.000011731 7 1 -0.000008840 0.000003013 0.000002909 8 1 -0.000000084 -0.000005154 -0.000001665 9 1 -0.000008365 -0.000004896 0.000001926 10 6 -0.000091287 0.000015616 0.000025871 11 6 -0.000148966 0.000030731 0.000157805 12 1 0.000001820 0.000002141 0.000002914 13 1 0.000008450 0.000000231 -0.000001725 14 1 -0.000012498 0.000003600 0.000016616 15 8 0.000360027 0.000043705 -0.000002723 16 8 -0.000213560 -0.000067317 -0.000161334 17 16 0.000371425 0.000092572 -0.000227301 18 1 -0.000008012 0.000000162 0.000000045 19 1 -0.000020693 0.000000393 0.000014969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371425 RMS 0.000093439 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041171360 at pt 286 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.57651 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.153992 0.184615 -0.624469 2 6 0 -2.451796 1.156785 -0.011573 3 6 0 -1.223760 0.874632 0.751646 4 6 0 -0.821204 -0.550482 0.887235 5 6 0 -1.625085 -1.546926 0.158048 6 6 0 -2.720666 -1.205530 -0.547117 7 1 0 0.404677 1.748353 1.835935 8 1 0 -4.058732 0.395759 -1.191654 9 1 0 -2.761370 2.201186 -0.060640 10 6 0 -0.512516 1.884083 1.280755 11 6 0 0.221991 -0.943140 1.637457 12 1 0 -1.293131 -2.582643 0.229496 13 1 0 -3.318732 -1.945089 -1.077478 14 1 0 0.526389 -1.974216 1.743301 15 8 0 2.079876 1.289503 -0.869014 16 8 0 3.155707 -1.019768 -0.257552 17 16 0 2.321995 -0.095890 -0.915737 18 1 0 -0.790757 2.923372 1.181446 19 1 0 0.836129 -0.267641 2.214974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346787 0.000000 3 C 2.468929 1.473154 0.000000 4 C 2.875329 2.526153 1.487074 0.000000 5 C 2.438878 2.832362 2.525345 1.473377 0.000000 6 C 1.458169 2.437135 2.873080 2.468686 1.346888 7 H 4.600325 3.452923 2.142634 2.772627 4.218306 8 H 1.088501 2.134009 3.470274 3.962164 3.393871 9 H 2.130402 1.090421 2.187189 3.497770 3.922667 10 C 3.673617 2.441287 1.343434 2.485408 3.777579 11 C 4.217274 3.778640 2.485791 1.343603 2.442314 12 H 3.442350 3.922236 3.497171 2.187467 1.089957 13 H 2.183574 3.392544 3.960484 3.470256 2.133893 14 H 4.879764 4.663940 3.487455 2.139130 2.706372 15 O 5.354807 4.613987 3.703062 3.858267 4.777753 16 O 6.434086 6.020131 4.877188 4.164923 4.827690 17 S 5.490898 5.017548 4.036639 3.651994 4.340272 18 H 4.043143 2.702439 2.137652 3.486424 4.661224 19 H 4.918133 4.218643 2.772952 2.142345 3.453272 6 7 8 9 10 6 C 0.000000 7 H 4.916517 0.000000 8 H 2.184027 5.560381 0.000000 9 H 3.441516 3.718321 2.494376 0.000000 10 C 4.214588 1.080690 4.572042 2.637658 0.000000 11 C 3.674295 2.704978 5.302934 4.655187 2.942775 12 H 2.130123 4.921456 4.305705 5.012477 4.654690 13 H 1.088997 5.999440 2.457683 4.305370 5.300818 14 H 4.047254 3.725711 5.937515 5.612268 4.022405 15 O 5.419780 3.214589 6.211714 4.992223 3.419873 16 O 5.886435 4.428695 7.411099 6.739815 4.924895 17 S 5.176448 3.827406 6.405586 5.643434 4.096257 18 H 4.874455 1.799468 4.764462 2.438780 1.080464 19 H 4.599954 2.096199 6.000406 4.920927 2.705831 11 12 13 14 15 11 C 0.000000 12 H 2.639302 0.000000 13 H 4.572909 2.493535 0.000000 14 H 1.080268 2.443859 4.768921 0.000000 15 O 3.836513 5.251421 6.296906 4.459751 0.000000 16 O 3.493367 4.740459 6.591423 3.439141 2.619930 17 S 3.412718 4.534825 5.938308 3.717902 1.407167 18 H 4.022875 5.610239 5.932564 5.102639 3.887730 19 H 1.080274 3.719557 5.560301 1.797446 3.671863 16 17 18 19 16 O 0.000000 17 S 1.407776 0.000000 18 H 5.761392 4.816984 0.000000 19 H 3.472681 3.469675 3.727934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557994 0.5534372 0.5072829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2567149262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132454206599E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.72D-09 Max=9.67D-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 -0.000021150 -0.000038658 -0.000005740 2 6 -0.000068727 -0.000032678 0.000014764 3 6 -0.000073725 -0.000003315 0.000039594 4 6 -0.000055576 -0.000006144 0.000089333 5 6 -0.000007536 -0.000003139 0.000032206 6 6 0.000015962 -0.000029941 -0.000008661 7 1 -0.000007985 0.000002840 0.000002118 8 1 -0.000000120 -0.000005032 -0.000001398 9 1 -0.000007726 -0.000004718 0.000001615 10 6 -0.000082426 0.000014288 0.000018274 11 6 -0.000139875 0.000029495 0.000145398 12 1 0.000001686 0.000001994 0.000002918 13 1 0.000007861 0.000000094 -0.000001240 14 1 -0.000011850 0.000003577 0.000015449 15 8 0.000347919 0.000033753 0.000005252 16 8 -0.000213213 -0.000054900 -0.000163804 17 16 0.000343223 0.000092241 -0.000199034 18 1 -0.000007164 -0.000000040 -0.000000574 19 1 -0.000019578 0.000000284 0.000013529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347919 RMS 0.000088065 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044725296 at pt 286 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.84573 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.155940 0.181344 -0.625096 2 6 0 -2.456947 1.154616 -0.010294 3 6 0 -1.229442 0.874551 0.754580 4 6 0 -0.826534 -0.550161 0.893336 5 6 0 -1.625734 -1.547651 0.160430 6 6 0 -2.719771 -1.207943 -0.547932 7 1 0 0.398149 1.750961 1.837900 8 1 0 -4.060152 0.390908 -1.193713 9 1 0 -2.768707 2.198363 -0.059096 10 6 0 -0.518798 1.885288 1.281989 11 6 0 0.212495 -0.941523 1.649927 12 1 0 -1.291688 -2.582698 0.231937 13 1 0 -3.314501 -1.948228 -1.080991 14 1 0 0.517292 -1.972271 1.757863 15 8 0 2.099502 1.295062 -0.868670 16 8 0 3.147830 -1.028865 -0.263673 17 16 0 2.329954 -0.091961 -0.923133 18 1 0 -0.797406 2.924265 1.180648 19 1 0 0.823112 -0.265029 2.230004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468894 1.473173 0.000000 4 C 2.875216 2.526076 1.487074 0.000000 5 C 2.438853 2.832368 2.525296 1.473384 0.000000 6 C 1.458189 2.437174 2.873047 2.468659 1.346883 7 H 4.600174 3.452974 2.142599 2.772582 4.217920 8 H 1.088504 2.134009 3.470256 3.962028 3.393833 9 H 2.130415 1.090405 2.187209 3.497648 3.922651 10 C 3.673543 2.441372 1.343415 2.485390 3.777337 11 C 4.216979 3.778366 2.485750 1.343568 2.442351 12 H 3.442364 3.922246 3.497084 2.187470 1.089964 13 H 2.183589 3.392555 3.960413 3.470237 2.133898 14 H 4.879466 4.663679 3.487413 2.139083 2.706411 15 O 5.377672 4.638724 3.727417 3.882164 4.797650 16 O 6.429055 6.020408 4.880609 4.166940 4.820364 17 S 5.500778 5.030075 4.051934 3.670548 4.352081 18 H 4.043144 2.702606 2.137643 3.486406 4.661009 19 H 4.917692 4.218188 2.772813 2.142268 3.453274 6 7 8 9 10 6 C 0.000000 7 H 4.916171 0.000000 8 H 2.184028 5.560295 0.000000 9 H 3.441551 3.718567 2.494410 0.000000 10 C 4.214377 1.080682 4.572030 2.637918 0.000000 11 C 3.674200 2.705415 5.302563 4.654804 2.942962 12 H 2.130157 4.920901 4.305717 5.012467 4.654338 13 H 1.088980 5.998975 2.457694 4.305389 5.300517 14 H 4.047156 3.725998 5.937122 5.611891 4.022525 15 O 5.439972 3.229236 6.234138 5.017052 3.439359 16 O 5.877211 4.439007 7.405115 6.742570 4.932091 17 S 5.185163 3.840773 6.414034 5.655836 4.109437 18 H 4.874281 1.799437 4.764557 2.439247 1.080447 19 H 4.599786 2.097273 5.999863 4.920308 2.706163 11 12 13 14 15 11 C 0.000000 12 H 2.639454 0.000000 13 H 4.572862 2.493613 0.000000 14 H 1.080275 2.444071 4.768890 0.000000 15 O 3.860885 5.267686 6.314700 4.480796 0.000000 16 O 3.505093 4.729623 6.578370 3.449108 2.620239 17 S 3.438899 4.544694 5.943948 3.742867 1.407092 18 H 4.022988 5.609902 5.932282 5.102712 3.904623 19 H 1.080271 3.719709 5.560188 1.797531 3.696597 16 17 18 19 16 O 0.000000 17 S 1.407692 0.000000 18 H 5.768725 4.827411 0.000000 19 H 3.493735 3.498971 3.728112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487840 0.5511753 0.5055559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0102424218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132851927325E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.59D-09 Max=9.49D-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 -0.000020198 -0.000037976 -0.000004406 2 6 -0.000063704 -0.000031588 0.000012520 3 6 -0.000067134 -0.000003246 0.000034512 4 6 -0.000049943 -0.000006021 0.000082906 5 6 -0.000006722 -0.000003725 0.000031243 6 6 0.000014635 -0.000029530 -0.000005739 7 1 -0.000007233 0.000002702 0.000001401 8 1 -0.000000177 -0.000004933 -0.000001124 9 1 -0.000007141 -0.000004557 0.000001332 10 6 -0.000074560 0.000013240 0.000011474 11 6 -0.000129957 0.000028678 0.000132746 12 1 0.000001584 0.000001882 0.000002890 13 1 0.000007262 -0.000000066 -0.000000784 14 1 -0.000011091 0.000003598 0.000014227 15 8 0.000336257 0.000022229 0.000012971 16 8 -0.000212362 -0.000042784 -0.000166036 17 16 0.000315271 0.000092064 -0.000171131 18 1 -0.000006439 -0.000000218 -0.000001096 19 1 -0.000018351 0.000000249 0.000012094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336257 RMS 0.000082931 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048789896 at pt 381 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 12.11494 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057891 0.272036 -0.573477 2 6 0 -2.175387 1.198003 -0.124308 3 6 0 -0.931718 0.813452 0.528655 4 6 0 -0.632291 -0.603961 0.661476 5 6 0 -1.611999 -1.553263 0.143961 6 6 0 -2.766501 -1.137363 -0.432230 7 1 0 0.818534 1.591912 1.558425 8 1 0 -3.995112 0.555167 -1.047108 9 1 0 -2.373119 2.265441 -0.228389 10 6 0 0.011606 1.761415 0.853541 11 6 0 0.594638 -1.039066 1.109852 12 1 0 -1.383876 -2.612417 0.255462 13 1 0 -3.504939 -1.847772 -0.804521 14 1 0 0.849722 -2.091176 1.130403 15 8 0 1.399249 1.190414 -0.523693 16 8 0 3.206521 -0.647066 -0.147966 17 16 0 1.930340 -0.169436 -0.579402 18 1 0 -0.093761 2.799143 0.557605 19 1 0 1.197564 -0.470392 1.811019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355722 0.000000 3 C 2.455288 1.456350 0.000000 4 C 2.859373 2.499135 1.454770 0.000000 5 C 2.436603 2.821142 2.492411 1.459050 0.000000 6 C 1.446120 2.428615 2.845243 2.456739 1.355671 7 H 4.616681 3.456923 2.174812 2.780515 4.219043 8 H 1.087600 2.139204 3.454580 3.946061 3.397550 9 H 2.135805 1.090575 2.181520 3.472148 3.911579 10 C 3.698167 2.461008 1.376243 2.458962 3.758549 11 C 4.230077 3.768378 2.469692 1.376849 2.463045 12 H 3.436500 3.910245 3.466361 2.182573 1.089165 13 H 2.178719 3.392219 3.934582 3.456635 2.137656 14 H 4.874157 4.641582 3.460128 2.151293 2.706010 15 O 4.551043 3.596886 2.585139 2.958304 4.128092 16 O 6.345760 5.689444 4.440265 3.923459 4.911675 17 S 5.007732 4.351321 3.222614 2.880220 3.871227 18 H 4.056068 2.713268 2.155454 3.447016 4.628131 19 H 4.934158 4.231529 2.797598 2.165100 3.441705 6 7 8 9 10 6 C 0.000000 7 H 4.925863 0.000000 8 H 2.179958 5.570891 0.000000 9 H 3.431527 3.719274 2.495234 0.000000 10 C 4.215922 1.084770 4.595790 2.666745 0.000000 11 C 3.699316 2.678319 5.316000 4.638776 2.871989 12 H 2.135499 4.921860 4.306835 5.000622 4.629846 13 H 1.090216 6.008940 2.464393 4.304819 5.304855 14 H 4.053227 3.708006 5.934399 5.586871 3.952410 15 O 4.772880 2.198556 5.456797 3.933656 2.036754 16 O 5.999849 3.691514 7.356449 6.294566 4.124473 17 S 4.797797 2.984756 5.987886 4.956975 3.076207 18 H 4.859979 1.814203 4.778187 2.469433 1.084233 19 H 4.603350 2.112005 6.015359 4.939003 2.702633 11 12 13 14 15 11 C 0.000000 12 H 2.668320 0.000000 13 H 4.596234 2.491416 0.000000 14 H 1.082785 2.454826 4.771399 0.000000 15 O 2.878620 4.776442 5.775855 3.715757 0.000000 16 O 2.925355 5.009701 6.849559 3.045355 2.604561 17 S 2.322485 4.201093 5.692956 2.790028 1.460943 18 H 3.938366 5.571416 5.923289 5.013330 2.446690 19 H 1.085608 3.697548 5.554436 1.791974 2.872253 16 17 18 19 16 O 0.000000 17 S 1.429303 0.000000 18 H 4.823490 3.768585 0.000000 19 H 2.811538 2.518263 3.732081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0254016 0.6934721 0.5933375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6674000140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= 0.021075 -0.003763 -0.017991 Rot= 0.999996 -0.000247 -0.001394 0.002335 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392280944050E-02 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.73D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-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 -0.000014901 -0.000249060 0.000089385 2 6 0.000477804 -0.000002232 0.000206535 3 6 -0.000227182 -0.000740943 -0.000491182 4 6 -0.000436476 0.000333877 -0.000521716 5 6 0.000263195 0.000148750 0.000257733 6 6 -0.000157047 0.000278428 0.000021856 7 1 -0.000184944 0.000056826 0.000047492 8 1 0.000006309 0.000011848 0.000017690 9 1 0.000026467 -0.000005392 0.000004592 10 6 0.002588862 -0.000551020 -0.001907465 11 6 0.001690191 0.000535567 -0.001635909 12 1 0.000002695 0.000008777 0.000012450 13 1 0.000004822 0.000003294 0.000009677 14 1 0.000046864 0.000019658 -0.000087854 15 8 -0.002281707 0.001029217 0.002085746 16 8 -0.000130935 0.000377864 0.000185202 17 16 -0.001709725 -0.001062234 0.001837518 18 1 0.000153967 -0.000076032 -0.000178124 19 1 -0.000118259 -0.000117190 0.000046375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002588862 RMS 0.000804183 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 = 0.000003290 at pt 46 Maximum DWI gradient std dev = 0.066122429 at pt 43 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.26917 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057747 0.271052 -0.572681 2 6 0 -2.172712 1.197520 -0.123157 3 6 0 -0.931394 0.809686 0.525473 4 6 0 -0.633414 -0.602264 0.658325 5 6 0 -1.610951 -1.552141 0.145424 6 6 0 -2.767085 -1.135941 -0.431825 7 1 0 0.814962 1.591292 1.568172 8 1 0 -3.994673 0.556395 -1.045404 9 1 0 -2.370759 2.264805 -0.227349 10 6 0 0.029006 1.755769 0.837870 11 6 0 0.605538 -1.034534 1.096325 12 1 0 -1.383464 -2.611341 0.256708 13 1 0 -3.504467 -1.847726 -0.803748 14 1 0 0.855567 -2.088032 1.119588 15 8 0 1.386364 1.194914 -0.511212 16 8 0 3.205919 -0.645000 -0.146877 17 16 0 1.924918 -0.171721 -0.573919 18 1 0 -0.075797 2.792289 0.535705 19 1 0 1.193172 -0.474394 1.817530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357830 0.000000 3 C 2.453048 1.453275 0.000000 4 C 2.855774 2.493868 1.449153 0.000000 5 C 2.435760 2.819281 2.486858 1.456335 0.000000 6 C 1.443591 2.427673 2.841064 2.454748 1.357602 7 H 4.617809 3.455698 2.178965 2.781601 4.217871 8 H 1.087529 2.140356 3.451882 3.942492 3.397959 9 H 2.136880 1.090493 2.180799 3.467401 3.909647 10 C 3.704332 2.466328 1.383847 2.455882 3.756488 11 C 4.231997 3.766680 2.467626 1.383367 2.466770 12 H 3.435010 3.908277 3.461217 2.181801 1.089054 13 H 2.177653 3.392683 3.930569 3.454240 2.138621 14 H 4.872687 4.637860 3.455860 2.153447 2.705529 15 O 4.539540 3.580170 2.568096 2.945704 4.118420 16 O 6.344602 5.685518 4.436837 3.923093 4.910253 17 S 5.002299 4.343798 3.214085 2.872083 3.863338 18 H 4.059209 2.715592 2.159367 3.442233 4.624185 19 H 4.933469 4.229745 2.798580 2.167147 3.438108 6 7 8 9 10 6 C 0.000000 7 H 4.926342 0.000000 8 H 2.178865 5.570851 0.000000 9 H 3.429863 3.718378 2.494990 0.000000 10 C 4.218084 1.085413 4.601653 2.674449 0.000000 11 C 3.704067 2.676090 5.317895 4.636388 2.860940 12 H 2.136653 4.920888 4.306792 4.998585 4.626496 13 H 1.090273 6.009186 2.465461 4.304700 5.307119 14 H 4.054253 3.706791 5.933382 5.583065 3.941748 15 O 4.763437 2.192590 5.445055 3.916787 1.994242 16 O 5.999917 3.695818 7.355218 6.290690 4.101975 17 S 4.792161 2.988104 5.982810 4.950719 3.050057 18 H 4.859027 1.817095 4.780870 2.475347 1.084741 19 H 4.602269 2.114777 6.014371 4.938254 2.699749 11 12 13 14 15 11 C 0.000000 12 H 2.673463 0.000000 13 H 4.600402 2.491250 0.000000 14 H 1.083011 2.455947 4.771463 0.000000 15 O 2.857325 4.769615 5.767449 3.703916 0.000000 16 O 2.908483 5.009173 6.848891 3.034869 2.613199 17 S 2.296720 4.193695 5.686830 2.771953 1.470261 18 H 3.927225 5.566601 5.922808 5.002589 2.405319 19 H 1.085913 3.693475 5.552022 1.790232 2.871751 16 17 18 19 16 O 0.000000 17 S 1.430846 0.000000 18 H 4.801098 3.744260 0.000000 19 H 2.817651 2.519145 3.731565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385611 0.6958621 0.5945921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9846088956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= 0.000205 -0.000077 -0.000123 Rot= 1.000000 0.000032 -0.000004 0.000025 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) = -0.464097151649E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.96D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.00D-09 Max=5.99D-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 -0.000018213 -0.000512613 0.000220904 2 6 0.001003883 -0.000076990 0.000496028 3 6 -0.000318059 -0.001525389 -0.001140607 4 6 -0.000800746 0.000660219 -0.001168327 5 6 0.000511007 0.000376781 0.000575707 6 6 -0.000317992 0.000584743 0.000062419 7 1 -0.000296187 0.000064574 0.000184460 8 1 0.000012310 0.000030902 0.000039800 9 1 0.000060237 -0.000016127 0.000023849 10 6 0.006139834 -0.001620738 -0.004903022 11 6 0.003881905 0.001427187 -0.004107184 12 1 0.000011559 0.000025438 0.000026495 13 1 0.000015947 0.000003590 0.000016161 14 1 0.000134265 0.000072216 -0.000245526 15 8 -0.005676513 0.002440372 0.005281118 16 8 -0.000242844 0.000820460 0.000459255 17 16 -0.004306678 -0.002394338 0.004544005 18 1 0.000424906 -0.000160669 -0.000502397 19 1 -0.000218621 -0.000199617 0.000136862 ------------------------------------------------------------------- Cartesian Forces: Max 0.006139834 RMS 0.001964539 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 = 0.000005244 at pt 68 Maximum DWI gradient std dev = 0.038776660 at pt 20 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 0.53827 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057736 0.269740 -0.571980 2 6 0 -2.170055 1.197083 -0.121728 3 6 0 -0.931721 0.805577 0.522233 4 6 0 -0.635193 -0.600442 0.655039 5 6 0 -1.609768 -1.550970 0.147014 6 6 0 -2.767860 -1.134362 -0.431577 7 1 0 0.809731 1.591801 1.579070 8 1 0 -3.994160 0.557562 -1.044071 9 1 0 -2.368612 2.264131 -0.226373 10 6 0 0.047009 1.750280 0.822292 11 6 0 0.616665 -1.029949 1.083409 12 1 0 -1.382963 -2.610262 0.257646 13 1 0 -3.503847 -1.847770 -0.803304 14 1 0 0.860410 -2.085093 1.110487 15 8 0 1.373256 1.200508 -0.498950 16 8 0 3.205581 -0.643307 -0.145782 17 16 0 1.919919 -0.174358 -0.568760 18 1 0 -0.059829 2.786141 0.516361 19 1 0 1.187418 -0.479182 1.825468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360393 0.000000 3 C 2.450380 1.449632 0.000000 4 C 2.851580 2.488025 1.443072 0.000000 5 C 2.434861 2.817435 2.480696 1.453062 0.000000 6 C 1.440571 2.426729 2.836287 2.452361 1.359965 7 H 4.618675 3.453641 2.183508 2.783445 4.216844 8 H 1.087474 2.141743 3.448673 3.938351 3.398516 9 H 2.138207 1.090397 2.180010 3.462284 3.907717 10 C 3.711527 2.472361 1.392986 2.453420 3.754885 11 C 4.234469 3.765347 2.466085 1.391088 2.470891 12 H 3.433301 3.906318 3.455660 2.180931 1.088935 13 H 2.176321 3.393329 3.925956 3.451343 2.139796 14 H 4.871119 4.634086 3.451631 2.156026 2.704690 15 O 4.528284 3.563335 2.551804 2.934107 4.109299 16 O 6.343850 5.681995 4.434273 3.923607 4.908887 17 S 4.997427 4.336885 3.206616 2.864931 3.855656 18 H 4.062537 2.717594 2.163993 3.437910 4.620526 19 H 4.932542 4.227773 2.799961 2.169451 3.433685 6 7 8 9 10 6 C 0.000000 7 H 4.926847 0.000000 8 H 2.177514 5.570268 0.000000 9 H 3.428011 3.716654 2.494676 0.000000 10 C 4.220999 1.086082 4.608354 2.683089 0.000000 11 C 3.709594 2.675169 5.320345 4.634477 2.849977 12 H 2.138047 4.920509 4.306730 4.996547 4.623633 13 H 1.090325 6.009435 2.466576 4.304571 5.310095 14 H 4.055390 3.706979 5.932335 5.579384 3.931256 15 O 4.754472 2.188341 5.433203 3.899637 1.951119 16 O 6.000401 3.702825 7.354269 6.287393 4.079584 17 S 4.787034 2.994162 5.978123 4.945195 3.024409 18 H 4.858227 1.819872 4.783354 2.480853 1.085364 19 H 4.600841 2.119512 6.013139 4.937729 2.697666 11 12 13 14 15 11 C 0.000000 12 H 2.679139 0.000000 13 H 4.605121 2.491015 0.000000 14 H 1.083270 2.456800 4.771337 0.000000 15 O 2.837469 4.763523 5.759407 3.694384 0.000000 16 O 2.891866 5.008633 6.848320 3.026018 2.623317 17 S 2.271600 4.186360 5.680894 2.755601 1.481205 18 H 3.916853 5.562265 5.922492 4.992870 2.366183 19 H 1.086166 3.688690 5.549004 1.788039 2.873816 16 17 18 19 16 O 0.000000 17 S 1.432393 0.000000 18 H 4.781469 3.723096 0.000000 19 H 2.825906 2.522262 3.732523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508976 0.6980809 0.5957211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2729956118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= 0.000143 -0.000069 -0.000060 Rot= 1.000000 0.000023 0.000005 0.000021 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) = -0.609960415454E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-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=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-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 -0.000061490 -0.000961214 0.000374632 2 6 0.001678852 -0.000181731 0.000977331 3 6 -0.000578850 -0.002601899 -0.002010275 4 6 -0.001422694 0.001081462 -0.002066056 5 6 0.000860682 0.000707438 0.001041431 6 6 -0.000591116 0.001036587 0.000070698 7 1 -0.000465346 0.000104636 0.000413547 8 1 0.000024951 0.000055965 0.000055393 9 1 0.000103124 -0.000032889 0.000044479 10 6 0.011115289 -0.003097081 -0.009024795 11 6 0.006846517 0.002696361 -0.007302495 12 1 0.000024794 0.000049131 0.000039821 13 1 0.000035497 0.000000461 0.000016316 14 1 0.000221286 0.000136014 -0.000413292 15 8 -0.010430734 0.004912344 0.009589523 16 8 -0.000235737 0.001236935 0.000860007 17 16 -0.007472806 -0.004541719 0.007869709 18 1 0.000731903 -0.000277564 -0.000868067 19 1 -0.000384122 -0.000323238 0.000332095 ------------------------------------------------------------------- Cartesian Forces: Max 0.011115289 RMS 0.003547443 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 = 0.000005497 at pt 68 Maximum DWI gradient std dev = 0.016261529 at pt 11 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.80743 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057835 0.268150 -0.571355 2 6 0 -2.167410 1.196714 -0.120066 3 6 0 -0.932582 0.801314 0.518926 4 6 0 -0.637475 -0.598658 0.651636 5 6 0 -1.608463 -1.549780 0.148719 6 6 0 -2.768810 -1.132659 -0.431457 7 1 0 0.803183 1.593309 1.590368 8 1 0 -3.993571 0.558687 -1.043082 9 1 0 -2.366633 2.263450 -0.225501 10 6 0 0.065469 1.744942 0.806816 11 6 0 0.627908 -1.025375 1.071102 12 1 0 -1.382447 -2.609226 0.258359 13 1 0 -3.503118 -1.847888 -0.803109 14 1 0 0.864571 -2.082341 1.102584 15 8 0 1.360005 1.207018 -0.486838 16 8 0 3.205441 -0.641898 -0.144670 17 16 0 1.915280 -0.177287 -0.563905 18 1 0 -0.045559 2.780633 0.499218 19 1 0 1.180625 -0.484572 1.834265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363360 0.000000 3 C 2.447381 1.445494 0.000000 4 C 2.846964 2.481851 1.436878 0.000000 5 C 2.433938 2.815652 2.474168 1.449267 0.000000 6 C 1.437140 2.425825 2.831115 2.449661 1.362718 7 H 4.619150 3.450695 2.188178 2.785934 4.215850 8 H 1.087448 2.143339 3.445054 3.933815 3.399230 9 H 2.139766 1.090290 2.179109 3.457024 3.905840 10 C 3.719583 2.478994 1.403361 2.451667 3.753709 11 C 4.237401 3.764354 2.465120 1.399726 2.475307 12 H 3.431419 3.904427 3.449935 2.179916 1.088821 13 H 2.174765 3.394151 3.920931 3.448009 2.141159 14 H 4.869512 4.630334 3.447591 2.158892 2.703586 15 O 4.517292 3.546447 2.536161 2.923442 4.100691 16 O 6.343412 5.678788 4.432432 3.924790 4.907545 17 S 4.993029 4.330500 3.200078 2.858610 3.848159 18 H 4.066018 2.719295 2.169079 3.434123 4.617141 19 H 4.931342 4.225573 2.801653 2.171891 3.428518 6 7 8 9 10 6 C 0.000000 7 H 4.927252 0.000000 8 H 2.175954 5.569053 0.000000 9 H 3.426036 3.714055 2.494310 0.000000 10 C 4.224576 1.086816 4.615748 2.692517 0.000000 11 C 3.715762 2.675418 5.323260 4.633015 2.839162 12 H 2.139649 4.920622 4.306668 4.994568 4.621260 13 H 1.090360 6.009558 2.467739 4.304454 5.313671 14 H 4.056678 3.708383 5.931312 5.575876 3.920987 15 O 4.745974 2.184961 5.421302 3.882290 1.907545 16 O 6.001231 3.711785 7.353525 6.284552 4.057309 17 S 4.782361 3.002109 5.973759 4.940293 2.999274 18 H 4.857582 1.822282 4.785659 2.485977 1.086094 19 H 4.599081 2.125920 6.011640 4.937337 2.696286 11 12 13 14 15 11 C 0.000000 12 H 2.685267 0.000000 13 H 4.610267 2.490702 0.000000 14 H 1.083595 2.457522 4.771094 0.000000 15 O 2.818993 4.758159 5.751734 3.686680 0.000000 16 O 2.875558 5.008146 6.847825 3.018310 2.634617 17 S 2.247182 4.179168 5.675135 2.740512 1.493510 18 H 3.907212 5.558404 5.922328 4.984066 2.328987 19 H 1.086453 3.683336 5.545432 1.785529 2.877703 16 17 18 19 16 O 0.000000 17 S 1.433923 0.000000 18 H 4.764170 3.704648 0.000000 19 H 2.835633 2.526927 3.734628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624472 0.7001511 0.5967347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5374922712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= 0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000017 0.000012 0.000018 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) = -0.851187072277E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.45D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.68D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150074 -0.001611318 0.000544670 2 6 0.002478488 -0.000269728 0.001650883 3 6 -0.001052225 -0.003860461 -0.003114806 4 6 -0.002305247 0.001478908 -0.003210134 5 6 0.001320020 0.001100567 0.001653697 6 6 -0.000995551 0.001630502 0.000044599 7 1 -0.000707690 0.000194426 0.000706990 8 1 0.000044364 0.000086175 0.000062209 9 1 0.000150551 -0.000052959 0.000063301 10 6 0.017332498 -0.004861015 -0.014053620 11 6 0.010447793 0.004214763 -0.010947532 12 1 0.000039932 0.000075346 0.000047286 13 1 0.000063079 -0.000006393 0.000009012 14 1 0.000306505 0.000203303 -0.000582217 15 8 -0.016317772 0.008531294 0.014781162 16 8 -0.000106981 0.001616106 0.001369564 17 16 -0.010970712 -0.007575597 0.011598193 18 1 0.001037076 -0.000401062 -0.001223417 19 1 -0.000614054 -0.000492858 0.000600158 ------------------------------------------------------------------- Cartesian Forces: Max 0.017332498 RMS 0.005481411 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 = 0.000003990 at pt 69 Maximum DWI gradient std dev = 0.008391494 at pt 15 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 1.07661 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058014 0.266358 -0.570770 2 6 0 -2.164793 1.196423 -0.118223 3 6 0 -0.933774 0.797130 0.515533 4 6 0 -0.640026 -0.597081 0.648135 5 6 0 -1.607068 -1.548598 0.150516 6 6 0 -2.769905 -1.130877 -0.431421 7 1 0 0.795597 1.595675 1.601468 8 1 0 -3.992918 0.559795 -1.042375 9 1 0 -2.364783 2.262788 -0.224732 10 6 0 0.084237 1.739674 0.791393 11 6 0 0.639140 -1.020845 1.059317 12 1 0 -1.381954 -2.608262 0.258885 13 1 0 -3.502303 -1.848064 -0.803093 14 1 0 0.868344 -2.079751 1.095380 15 8 0 1.346658 1.214297 -0.474813 16 8 0 3.205452 -0.640678 -0.143537 17 16 0 1.910899 -0.180469 -0.559278 18 1 0 -0.032680 2.775644 0.483942 19 1 0 1.173148 -0.490384 1.843346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366625 0.000000 3 C 2.444211 1.441004 0.000000 4 C 2.842168 2.475657 1.430976 0.000000 5 C 2.433015 2.813969 2.467590 1.445054 0.000000 6 C 1.433419 2.424991 2.825830 2.446787 1.365772 7 H 4.619093 3.446832 2.192636 2.788913 4.214797 8 H 1.087457 2.145086 3.441187 3.929131 3.400087 9 H 2.141506 1.090172 2.178058 3.451888 3.904051 10 C 3.728255 2.486093 1.414509 2.450613 3.752862 11 C 4.240639 3.763631 2.464709 1.408869 2.479897 12 H 3.429423 3.902650 3.444332 2.178720 1.088718 13 H 2.173050 3.395126 3.915759 3.444366 2.142655 14 H 4.867912 4.626670 3.443878 2.161833 2.702324 15 O 4.506544 3.529556 2.520949 2.913592 4.092570 16 O 6.343204 5.675836 4.431123 3.926365 4.906234 17 S 4.988976 4.324538 3.194226 2.852829 3.840791 18 H 4.069592 2.720744 2.174279 3.430904 4.613994 19 H 4.929842 4.223141 2.803551 2.174284 3.422731 6 7 8 9 10 6 C 0.000000 7 H 4.927427 0.000000 8 H 2.174258 5.567120 0.000000 9 H 3.424005 3.710532 2.493903 0.000000 10 C 4.228649 1.087653 4.623636 2.702565 0.000000 11 C 3.722365 2.676674 5.326490 4.631909 2.828456 12 H 2.141401 4.921112 4.306623 4.992692 4.619289 13 H 1.090369 6.009426 2.468956 4.304366 5.317661 14 H 4.058120 3.710819 5.930352 5.572563 3.910914 15 O 4.737914 2.181756 5.409397 3.864799 1.863601 16 O 6.002338 3.722058 7.352930 6.282056 4.035115 17 S 4.778029 3.011214 5.969626 4.935877 2.974552 18 H 4.857078 1.824071 4.787809 2.490772 1.086936 19 H 4.597006 2.133704 6.009867 4.936989 2.695458 11 12 13 14 15 11 C 0.000000 12 H 2.691729 0.000000 13 H 4.615671 2.490297 0.000000 14 H 1.084029 2.458228 4.770790 0.000000 15 O 2.801785 4.753483 5.744411 3.680360 0.000000 16 O 2.859605 5.007756 6.847392 3.011299 2.646845 17 S 2.223388 4.172104 5.669487 2.726186 1.506942 18 H 3.898170 5.554965 5.922282 4.975999 2.293380 19 H 1.086855 3.677563 5.541369 1.782820 2.882691 16 17 18 19 16 O 0.000000 17 S 1.435444 0.000000 18 H 4.748735 3.688416 0.000000 19 H 2.846147 2.532376 3.737505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0733092 0.7021091 0.5976509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7846106718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= 0.000057 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 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) = -0.120105504795E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267411 -0.002357517 0.000732666 2 6 0.003292554 -0.000306181 0.002431766 3 6 -0.001579683 -0.004976124 -0.004371343 4 6 -0.003209214 0.001654319 -0.004480943 5 6 0.001825266 0.001480537 0.002335918 6 6 -0.001482706 0.002268669 0.000007261 7 1 -0.000990594 0.000324909 0.000980374 8 1 0.000068952 0.000119187 0.000060943 9 1 0.000196354 -0.000071511 0.000078470 10 6 0.024020670 -0.006762264 -0.019439280 11 6 0.014182400 0.005774213 -0.014602712 12 1 0.000051396 0.000097484 0.000048538 13 1 0.000094547 -0.000016660 -0.000003163 14 1 0.000398012 0.000268349 -0.000758563 15 8 -0.022613531 0.012870308 0.020311764 16 8 0.000086658 0.001982600 0.001931912 17 16 -0.014516060 -0.011155473 0.015395122 18 1 0.001308672 -0.000513058 -0.001525524 19 1 -0.000866282 -0.000681786 0.000866794 ------------------------------------------------------------------- Cartesian Forces: Max 0.024020670 RMS 0.007548432 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 = 0.000001674 at pt 25 Maximum DWI gradient std dev = 0.005520888 at pt 12 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.34582 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058241 0.264456 -0.570190 2 6 0 -2.162232 1.196209 -0.116256 3 6 0 -0.935058 0.793248 0.512035 4 6 0 -0.642583 -0.595849 0.644558 5 6 0 -1.605634 -1.547456 0.152372 6 6 0 -2.771102 -1.129077 -0.431421 7 1 0 0.787295 1.598727 1.611822 8 1 0 -3.992209 0.560911 -1.041870 9 1 0 -2.363028 2.262165 -0.224040 10 6 0 0.103169 1.734359 0.775937 11 6 0 0.650242 -1.016360 1.047915 12 1 0 -1.381522 -2.607394 0.259275 13 1 0 -3.501428 -1.848289 -0.803189 14 1 0 0.872029 -2.077269 1.088387 15 8 0 1.333256 1.222185 -0.462796 16 8 0 3.205555 -0.639549 -0.142379 17 16 0 1.906656 -0.183857 -0.554782 18 1 0 -0.020851 2.771021 0.470149 19 1 0 1.165355 -0.496423 1.852170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370055 0.000000 3 C 2.441053 1.436344 0.000000 4 C 2.837453 2.469745 1.425726 0.000000 5 C 2.432116 2.812412 2.461286 1.440579 0.000000 6 C 1.429560 2.424254 2.820727 2.443901 1.369004 7 H 4.618398 3.442090 2.196549 2.792189 4.213617 8 H 1.087504 2.146900 3.437263 3.924554 3.401054 9 H 2.143357 1.090045 2.176837 3.447120 3.902376 10 C 3.737269 2.493522 1.425920 2.450159 3.752219 11 C 4.244007 3.763079 2.464756 1.418070 2.484559 12 H 3.427378 3.901016 3.439125 2.177334 1.088633 13 H 2.171266 3.396217 3.910727 3.440577 2.144209 14 H 4.866372 4.623155 3.440584 2.164634 2.701044 15 O 4.496001 3.512720 2.505899 2.904380 4.084901 16 O 6.343138 5.673080 4.430107 3.928021 4.904968 17 S 4.985121 4.318882 3.188757 2.847240 3.833490 18 H 4.073194 2.722025 2.179247 3.428234 4.611048 19 H 4.928035 4.220491 2.805521 2.176432 3.416484 6 7 8 9 10 6 C 0.000000 7 H 4.927265 0.000000 8 H 2.172513 5.564423 0.000000 9 H 3.421995 3.706086 2.493460 0.000000 10 C 4.233014 1.088636 4.631795 2.713054 0.000000 11 C 3.729173 2.678704 5.329853 4.631025 2.817750 12 H 2.143225 4.921849 4.306602 4.990946 4.617581 13 H 1.090345 6.008938 2.470239 4.304323 5.321853 14 H 4.059715 3.714042 5.929486 5.569448 3.900933 15 O 4.730240 2.178048 5.397517 3.847217 1.819311 16 O 6.003634 3.732972 7.352415 6.279788 4.012922 17 S 4.773896 3.020719 5.965614 4.931796 2.950073 18 H 4.856694 1.825045 4.789830 2.495321 1.087914 19 H 4.594642 2.142510 6.007820 4.936592 2.694978 11 12 13 14 15 11 C 0.000000 12 H 2.698407 0.000000 13 H 4.621153 2.489793 0.000000 14 H 1.084599 2.459054 4.770494 0.000000 15 O 2.785649 4.749429 5.737408 3.674955 0.000000 16 O 2.844014 5.007496 6.846995 3.004525 2.659742 17 S 2.200063 4.165133 5.663869 2.712096 1.521251 18 H 3.889529 5.551868 5.922317 4.968438 2.258957 19 H 1.087429 3.671524 5.536907 1.780022 2.888057 16 17 18 19 16 O 0.000000 17 S 1.436966 0.000000 18 H 4.734647 3.673837 0.000000 19 H 2.856769 2.537842 3.740757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836471 0.7039987 0.5984939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0222951852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 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) = -0.165818940463E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-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=1.40D-02 Max=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000380040 -0.003019730 0.000943161 2 6 0.003969107 -0.000282525 0.003180715 3 6 -0.001886522 -0.005606880 -0.005628199 4 6 -0.003786277 0.001473265 -0.005696289 5 6 0.002261668 0.001760029 0.002965411 6 6 -0.001954146 0.002805451 0.000000089 7 1 -0.001256273 0.000468311 0.001144648 8 1 0.000095358 0.000151587 0.000055619 9 1 0.000234040 -0.000083787 0.000090575 10 6 0.030102030 -0.008636338 -0.024467493 11 6 0.017408843 0.007157368 -0.017825019 12 1 0.000053831 0.000109876 0.000046174 13 1 0.000123766 -0.000029010 -0.000015520 14 1 0.000502824 0.000327436 -0.000946983 15 8 -0.028341813 0.017200329 0.025456638 16 8 0.000259742 0.002376761 0.002472514 17 16 -0.017842158 -0.014718838 0.018917489 18 1 0.001518558 -0.000601525 -0.001742776 19 1 -0.001082540 -0.000851779 0.001049248 ------------------------------------------------------------------- Cartesian Forces: Max 0.030102030 RMS 0.009456154 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 = 0.000004933 at pt 27 Maximum DWI gradient std dev = 0.004462066 at pt 25 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.61503 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058490 0.262536 -0.569577 2 6 0 -2.159756 1.196064 -0.114210 3 6 0 -0.936214 0.789817 0.508413 4 6 0 -0.644917 -0.595035 0.640910 5 6 0 -1.604212 -1.546382 0.154252 6 6 0 -2.772356 -1.127313 -0.431412 7 1 0 0.778600 1.602277 1.620999 8 1 0 -3.991450 0.562055 -1.041491 9 1 0 -2.361345 2.261592 -0.223386 10 6 0 0.122132 1.728890 0.760374 11 6 0 0.661132 -1.011908 1.036739 12 1 0 -1.381184 -2.606635 0.259582 13 1 0 -3.500516 -1.848557 -0.803340 14 1 0 0.875881 -2.074831 1.081211 15 8 0 1.319846 1.230536 -0.450723 16 8 0 3.205696 -0.638422 -0.141194 17 16 0 1.902434 -0.187417 -0.550315 18 1 0 -0.009806 2.766643 0.457509 19 1 0 1.157567 -0.502528 1.860302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373520 0.000000 3 C 2.438062 1.431696 0.000000 4 C 2.833027 2.464342 1.421346 0.000000 5 C 2.431262 2.810999 2.455500 1.436017 0.000000 6 C 1.425708 2.423630 2.816040 2.441146 1.372290 7 H 4.617011 3.436553 2.199664 2.795560 4.212267 8 H 1.087579 2.148702 3.433446 3.920282 3.402089 9 H 2.145248 1.089911 2.175465 3.442884 3.900837 10 C 3.746375 2.501163 1.437163 2.450156 3.751674 11 C 4.247358 3.762610 2.465128 1.426965 2.489223 12 H 3.425347 3.899541 3.434502 2.175784 1.088564 13 H 2.169503 3.397390 3.906067 3.436804 2.145754 14 H 4.864942 4.619836 3.437731 2.167138 2.699884 15 O 4.485642 3.496006 2.490779 2.895629 4.077669 16 O 6.343127 5.670462 4.429139 3.929477 4.903763 17 S 4.981325 4.313421 3.183365 2.841508 3.826195 18 H 4.076756 2.723209 2.183726 3.426058 4.608284 19 H 4.925929 4.217647 2.807432 2.178169 3.409936 6 7 8 9 10 6 C 0.000000 7 H 4.926697 0.000000 8 H 2.170795 5.560961 0.000000 9 H 3.420071 3.700770 2.492984 0.000000 10 C 4.237490 1.089796 4.640020 2.723823 0.000000 11 C 3.735991 2.681254 5.333190 4.630235 2.806933 12 H 2.145047 4.922709 4.306608 4.989349 4.616008 13 H 1.090293 6.008037 2.471594 4.304345 5.326060 14 H 4.061459 3.717789 5.928739 5.566522 3.890934 15 O 4.722917 2.173285 5.385698 3.829611 1.774720 16 O 6.005027 3.743909 7.351910 6.277641 3.990659 17 S 4.769823 3.029953 5.961614 4.927914 2.925682 18 H 4.856414 1.825113 4.791733 2.499686 1.089066 19 H 4.592015 2.151996 6.005507 4.936077 2.694660 11 12 13 14 15 11 C 0.000000 12 H 2.705214 0.000000 13 H 4.626574 2.489188 0.000000 14 H 1.085311 2.460128 4.770282 0.000000 15 O 2.770379 4.745943 5.730710 3.670065 0.000000 16 O 2.828749 5.007389 6.846616 2.997596 2.673058 17 S 2.177006 4.158208 5.658205 2.697781 1.536203 18 H 3.881122 5.549051 5.922404 4.961180 2.225417 19 H 1.088196 3.665355 5.532135 1.777207 2.893212 16 17 18 19 16 O 0.000000 17 S 1.438498 0.000000 18 H 4.721478 3.660443 0.000000 19 H 2.866929 2.542675 3.744070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0936378 0.7058616 0.5992878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2580202918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 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) = -0.220599280412E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457974 -0.003448477 0.001177854 2 6 0.004401789 -0.000211362 0.003775730 3 6 -0.001772851 -0.005622776 -0.006745897 4 6 -0.003812595 0.000963475 -0.006716038 5 6 0.002535367 0.001880497 0.003437646 6 6 -0.002318521 0.003131429 0.000058058 7 1 -0.001451206 0.000593921 0.001153664 8 1 0.000119640 0.000180116 0.000051513 9 1 0.000259336 -0.000087493 0.000102034 10 6 0.034666263 -0.010297413 -0.028504553 11 6 0.019681136 0.008210259 -0.020333770 12 1 0.000044696 0.000109957 0.000044381 13 1 0.000145364 -0.000041350 -0.000023262 14 1 0.000620647 0.000377275 -0.001142121 15 8 -0.032659756 0.020833342 0.029564203 16 8 0.000333114 0.002831989 0.002929895 17 16 -0.020763786 -0.017770984 0.021930421 18 1 0.001647124 -0.000659146 -0.001860630 19 1 -0.001217786 -0.000973260 0.001100874 ------------------------------------------------------------------- Cartesian Forces: Max 0.034666263 RMS 0.010961543 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 = 0.000006879 at pt 28 Maximum DWI gradient std dev = 0.003722271 at pt 25 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.88425 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058742 0.260666 -0.568900 2 6 0 -2.157381 1.195981 -0.112121 3 6 0 -0.937069 0.786895 0.504639 4 6 0 -0.646866 -0.594642 0.637175 5 6 0 -1.602843 -1.545401 0.156131 6 6 0 -2.773633 -1.125627 -0.431354 7 1 0 0.769792 1.606162 1.628715 8 1 0 -3.990644 0.563240 -1.041167 9 1 0 -2.359718 2.261081 -0.222723 10 6 0 0.141001 1.723215 0.744678 11 6 0 0.671787 -1.007470 1.025632 12 1 0 -1.380971 -2.605996 0.259858 13 1 0 -3.499594 -1.848861 -0.803498 14 1 0 0.880090 -2.072382 1.073572 15 8 0 1.306502 1.239230 -0.438572 16 8 0 3.205822 -0.637219 -0.139975 17 16 0 1.898129 -0.191131 -0.545784 18 1 0 0.000610 2.762444 0.445784 19 1 0 1.150026 -0.508591 1.867439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376922 0.000000 3 C 2.435343 1.427201 0.000000 4 C 2.829013 2.459559 1.417895 0.000000 5 C 2.430471 2.809742 2.450370 1.431516 0.000000 6 C 1.421976 2.423127 2.811902 2.438614 1.375536 7 H 4.614927 3.430321 2.201846 2.798859 4.210730 8 H 1.087671 2.150428 3.429847 3.916423 3.403158 9 H 2.147123 1.089776 2.173985 3.439250 3.899448 10 C 3.755382 2.508911 1.447947 2.450459 3.751163 11 C 4.250594 3.762163 2.465684 1.435330 2.493861 12 H 3.423377 3.898232 3.430551 2.174127 1.088508 13 H 2.167831 3.398618 3.901918 3.433171 2.147241 14 H 4.863663 4.616741 3.435290 2.169275 2.698955 15 O 4.475480 3.479500 2.475453 2.887207 4.070888 16 O 6.343101 5.667922 4.427999 3.930519 4.902624 17 S 4.977471 4.308050 3.177778 2.835350 3.818839 18 H 4.080210 2.724332 2.187579 3.424307 4.605701 19 H 4.923539 4.214637 2.809177 2.179398 3.403209 6 7 8 9 10 6 C 0.000000 7 H 4.925690 0.000000 8 H 2.169161 5.556772 0.000000 9 H 3.418282 3.694669 2.492476 0.000000 10 C 4.241939 1.091148 4.648147 2.734732 0.000000 11 C 3.742685 2.684099 5.336389 4.629454 2.795945 12 H 2.146806 4.923599 4.306636 4.987913 4.614490 13 H 1.090219 6.006705 2.473023 4.304444 5.330151 14 H 4.063353 3.721832 5.928125 5.563779 3.880848 15 O 4.715942 2.167111 5.373996 3.812078 1.729946 16 O 6.006440 3.754365 7.351351 6.275526 3.968297 17 S 4.765683 3.038396 5.957526 4.924122 2.901294 18 H 4.856222 1.824268 4.793499 2.503880 1.090433 19 H 4.589149 2.161885 6.002940 4.935399 2.694380 11 12 13 14 15 11 C 0.000000 12 H 2.712105 0.000000 13 H 4.631855 2.488483 0.000000 14 H 1.086152 2.461559 4.770219 0.000000 15 O 2.755797 4.743004 5.724337 3.665404 0.000000 16 O 2.813727 5.007456 6.846236 2.990221 2.686566 17 S 2.153989 4.151280 5.652424 2.682876 1.551596 18 H 3.872848 5.546484 5.922522 4.954104 2.192628 19 H 1.089142 3.659149 5.527133 1.774410 2.897766 16 17 18 19 16 O 0.000000 17 S 1.440047 0.000000 18 H 4.708949 3.647929 0.000000 19 H 2.876204 2.546386 3.747256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1034355 0.7077319 0.6000528 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4976509958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 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) = -0.281758350393E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=1.38D-02 Max=9.57D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.92D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000486478 -0.003584021 0.001433558 2 6 0.004568417 -0.000114086 0.004155445 3 6 -0.001210825 -0.005131845 -0.007647420 4 6 -0.003278109 0.000275479 -0.007491386 5 6 0.002615472 0.001829659 0.003704139 6 6 -0.002528774 0.003213949 0.000195523 7 1 -0.001545880 0.000680399 0.001017250 8 1 0.000138676 0.000202477 0.000052977 9 1 0.000270949 -0.000083109 0.000115613 10 6 0.037205076 -0.011541722 -0.031119626 11 6 0.020872888 0.008862905 -0.022041567 12 1 0.000024656 0.000098410 0.000046967 13 1 0.000156084 -0.000051505 -0.000023107 14 1 0.000743486 0.000414199 -0.001329920 15 8 -0.035054216 0.023334865 0.032190481 16 8 0.000262247 0.003360115 0.003274979 17 16 -0.023182667 -0.020050353 0.024323064 18 1 0.001684064 -0.000680628 -0.001879421 19 1 -0.001255066 -0.001035187 0.001022448 ------------------------------------------------------------------- Cartesian Forces: Max 0.037205076 RMS 0.011930278 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 = 0.000007629 at pt 19 Maximum DWI gradient std dev = 0.003120522 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.15347 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058981 0.258896 -0.568127 2 6 0 -2.155103 1.195953 -0.110005 3 6 0 -0.937505 0.784465 0.500668 4 6 0 -0.648327 -0.594634 0.633305 5 6 0 -1.601547 -1.544532 0.157997 6 6 0 -2.774911 -1.124044 -0.431211 7 1 0 0.761096 1.610248 1.634830 8 1 0 -3.989793 0.564478 -1.040831 9 1 0 -2.358139 2.260638 -0.221999 10 6 0 0.159645 1.717339 0.728874 11 6 0 0.682238 -1.003030 1.014432 12 1 0 -1.380910 -2.605488 0.260156 13 1 0 -3.498687 -1.849194 -0.803617 14 1 0 0.884801 -2.069888 1.065258 15 8 0 1.293328 1.248179 -0.426365 16 8 0 3.205886 -0.635866 -0.138711 17 16 0 1.893639 -0.195005 -0.541095 18 1 0 0.010448 2.758417 0.434826 19 1 0 1.142904 -0.514564 1.873397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380198 0.000000 3 C 2.432942 1.422951 0.000000 4 C 2.825456 2.455420 1.415320 0.000000 5 C 2.429757 2.808648 2.445935 1.427183 0.000000 6 C 1.418437 2.422750 2.808356 2.436355 1.378680 7 H 4.612176 3.423494 2.203063 2.801969 4.209009 8 H 1.087769 2.152042 3.426525 3.913012 3.404237 9 H 2.148943 1.089642 2.172450 3.436216 3.898223 10 C 3.764150 2.516669 1.458105 2.450953 3.750667 11 C 4.253665 3.761701 2.466304 1.443069 2.498476 12 H 3.421501 3.897095 3.427278 2.172430 1.088460 13 H 2.166296 3.399887 3.898329 3.429755 2.148642 14 H 4.862571 4.613890 3.433204 2.171046 2.698342 15 O 4.465576 3.463306 2.459886 2.879042 4.064605 16 O 6.342992 5.665385 4.426492 3.930987 4.901542 17 S 4.973450 4.302664 3.171752 2.828517 3.811335 18 H 4.083493 2.725389 2.190762 3.422912 4.603317 19 H 4.920886 4.211485 2.810687 2.180080 3.396387 6 7 8 9 10 6 C 0.000000 7 H 4.924249 0.000000 8 H 2.167644 5.551914 0.000000 9 H 3.416656 3.687879 2.491935 0.000000 10 C 4.246278 1.092689 4.656048 2.745646 0.000000 11 C 3.749188 2.687068 5.339388 4.628627 2.784790 12 H 2.148465 4.924465 4.306683 4.986645 4.613008 13 H 1.090129 6.004958 2.474523 4.304631 5.334049 14 H 4.065407 3.726005 5.927661 5.561218 3.870671 15 O 4.709355 2.159373 5.362498 3.794740 1.685207 16 O 6.007811 3.763970 7.350676 6.273360 3.945866 17 S 4.761359 3.045693 5.953262 4.920327 2.876911 18 H 4.856104 1.822574 4.795087 2.507869 1.092047 19 H 4.586061 2.171984 6.000136 4.934545 2.694090 11 12 13 14 15 11 C 0.000000 12 H 2.719078 0.000000 13 H 4.636964 2.487685 0.000000 14 H 1.087107 2.463434 4.770364 0.000000 15 O 2.741763 4.740634 5.718343 3.660792 0.000000 16 O 2.798811 5.007714 6.845843 2.982179 2.700046 17 S 2.130742 4.144286 5.646454 2.667079 1.567264 18 H 3.864677 5.544174 5.922655 4.947167 2.160613 19 H 1.090244 3.652964 5.521957 1.771648 2.901516 16 17 18 19 16 O 0.000000 17 S 1.441618 0.000000 18 H 4.696905 3.636142 0.000000 19 H 2.884300 2.548626 3.750246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131652 0.7096377 0.6008052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7453906136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 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) = -0.346153787726E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464523 -0.003443381 0.001703497 2 6 0.004507449 -0.000011286 0.004312724 3 6 -0.000308591 -0.004352922 -0.008312061 4 6 -0.002315263 -0.000421005 -0.008043094 5 6 0.002524594 0.001630502 0.003765357 6 6 -0.002579681 0.003079955 0.000409362 7 1 -0.001536458 0.000719109 0.000781810 8 1 0.000150529 0.000217391 0.000062708 9 1 0.000269753 -0.000072711 0.000133487 10 6 0.037540856 -0.012166100 -0.032055153 11 6 0.021078578 0.009104742 -0.022978962 12 1 -0.000003437 0.000077936 0.000056465 13 1 0.000154776 -0.000057670 -0.000013286 14 1 0.000858854 0.000434829 -0.001493710 15 8 -0.035292586 0.024517046 0.033074397 16 8 0.000039400 0.003953585 0.003508521 17 16 -0.025050349 -0.021506515 0.026051432 18 1 0.001626926 -0.000661630 -0.001807544 19 1 -0.001200827 -0.001041875 0.000844052 ------------------------------------------------------------------- Cartesian Forces: Max 0.037540856 RMS 0.012315696 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 = 0.000007771 at pt 19 Maximum DWI gradient std dev = 0.002780585 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.42269 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059197 0.257256 -0.567216 2 6 0 -2.152905 1.195973 -0.107865 3 6 0 -0.937432 0.782467 0.496429 4 6 0 -0.649228 -0.594959 0.629210 5 6 0 -1.600332 -1.543790 0.159845 6 6 0 -2.776176 -1.122573 -0.430945 7 1 0 0.752669 1.614442 1.639323 8 1 0 -3.988901 0.565782 -1.040412 9 1 0 -2.356596 2.260265 -0.221153 10 6 0 0.177911 1.711333 0.713050 11 6 0 0.692573 -0.998565 1.002948 12 1 0 -1.381027 -2.605119 0.260535 13 1 0 -3.497820 -1.849545 -0.803645 14 1 0 0.890141 -2.067326 1.056078 15 8 0 1.280475 1.257315 -0.414171 16 8 0 3.205841 -0.634283 -0.137378 17 16 0 1.888856 -0.199077 -0.536150 18 1 0 0.019681 2.754601 0.424548 19 1 0 1.136318 -0.520451 1.878069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383314 0.000000 3 C 2.430858 1.418990 0.000000 4 C 2.822350 2.451890 1.413505 0.000000 5 C 2.429130 2.807723 2.442170 1.423089 0.000000 6 C 1.415132 2.422499 2.805383 2.434382 1.381690 7 H 4.608805 3.416159 2.203368 2.804834 4.207124 8 H 1.087865 2.153523 3.423491 3.910035 3.405315 9 H 2.150686 1.089515 2.170907 3.433734 3.897170 10 C 3.772571 2.524323 1.467552 2.451565 3.750202 11 C 4.256558 3.761203 2.466892 1.450175 2.503099 12 H 3.419739 3.896127 3.424640 2.170759 1.088417 13 H 2.164925 3.401188 3.895287 3.426593 2.149945 14 H 4.861691 4.611292 3.431407 2.172496 2.698107 15 O 4.456040 3.447563 2.444134 2.871118 4.058908 16 O 6.342736 5.662761 4.424433 3.930745 4.900494 17 S 4.969148 4.297141 3.165052 2.820755 3.803563 18 H 4.086541 2.726338 2.193296 3.421824 4.601161 19 H 4.917986 4.208210 2.811932 2.180222 3.389508 6 7 8 9 10 6 C 0.000000 7 H 4.922398 0.000000 8 H 2.166263 5.546453 0.000000 9 H 3.415209 3.680488 2.491360 0.000000 10 C 4.250456 1.094402 4.663608 2.756409 0.000000 11 C 3.755482 2.690054 5.342162 4.627724 2.773530 12 H 2.150006 4.925282 4.306748 4.985551 4.611596 13 H 1.090030 6.002829 2.476090 4.304907 5.337717 14 H 4.067638 3.730213 5.927359 5.558837 3.860467 15 O 4.703250 2.150106 5.351329 3.777758 1.640855 16 O 6.009087 3.772464 7.349825 6.271055 3.923455 17 S 4.756725 3.051631 5.948724 4.916447 2.852630 18 H 4.856044 1.820141 4.796432 2.511572 1.093928 19 H 4.582761 2.182190 5.997107 4.933514 2.693821 11 12 13 14 15 11 C 0.000000 12 H 2.726171 0.000000 13 H 4.641912 2.486802 0.000000 14 H 1.088166 2.465830 4.770766 0.000000 15 O 2.728159 4.738905 5.712826 3.656123 0.000000 16 O 2.783803 5.008182 6.845425 2.973283 2.713262 17 S 2.106917 4.137135 5.640202 2.650090 1.583061 18 H 3.856629 5.542155 5.922789 4.940397 2.129534 19 H 1.091484 3.646818 5.516640 1.768924 2.904410 16 17 18 19 16 O 0.000000 17 S 1.443216 0.000000 18 H 4.685286 3.625047 0.000000 19 H 2.891005 2.549127 3.753075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1229295 0.7116055 0.6015581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0041132382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 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) = -0.410552341070E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000398248 -0.003081490 0.001979261 2 6 0.004276727 0.000080224 0.004267113 3 6 0.000768452 -0.003497728 -0.008744962 4 6 -0.001097444 -0.001001535 -0.008419524 5 6 0.002309540 0.001322035 0.003645352 6 6 -0.002488027 0.002782103 0.000688522 7 1 -0.001436513 0.000711013 0.000506012 8 1 0.000154139 0.000224236 0.000082140 9 1 0.000257470 -0.000058668 0.000157095 10 6 0.035670118 -0.011989436 -0.031157494 11 6 0.020468118 0.008951600 -0.023209721 12 1 -0.000035788 0.000051842 0.000074192 13 1 0.000141499 -0.000058603 0.000007218 14 1 0.000953294 0.000435914 -0.001618335 15 8 -0.033301343 0.024343961 0.032067164 16 8 -0.000318537 0.004594441 0.003649304 17 16 -0.026328998 -0.022204795 0.027078386 18 1 0.001479086 -0.000599709 -0.001655977 19 1 -0.001073547 -0.001005406 0.000604254 ------------------------------------------------------------------- Cartesian Forces: Max 0.035670118 RMS 0.012118148 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= -0.0011163878 Current lowest Hessian eigenvalue = 0.0002114964 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007732 at pt 29 Maximum DWI gradient std dev = 0.002569287 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.69190 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059379 0.255769 -0.566116 2 6 0 -2.150753 1.196035 -0.105690 3 6 0 -0.936777 0.780814 0.491810 4 6 0 -0.649498 -0.595568 0.624749 5 6 0 -1.599190 -1.543192 0.161682 6 6 0 -2.777424 -1.121216 -0.430505 7 1 0 0.744600 1.618686 1.642276 8 1 0 -3.987971 0.567171 -1.039819 9 1 0 -2.355078 2.259964 -0.220095 10 6 0 0.195584 1.705340 0.697373 11 6 0 0.702934 -0.994049 0.990930 12 1 0 -1.381353 -2.604901 0.261071 13 1 0 -3.497026 -1.849899 -0.803510 14 1 0 0.896243 -2.064691 1.045802 15 8 0 1.268172 1.266594 -0.402121 16 8 0 3.205632 -0.632362 -0.135935 17 16 0 1.883639 -0.203426 -0.530823 18 1 0 0.028209 2.751084 0.414916 19 1 0 1.130347 -0.526323 1.881372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386251 0.000000 3 C 2.429057 1.415328 0.000000 4 C 2.819656 2.448907 1.412313 0.000000 5 C 2.428600 2.806968 2.439011 1.419273 0.000000 6 C 1.412082 2.422369 2.802920 2.432681 1.384552 7 H 4.604866 3.408385 2.202869 2.807452 4.205113 8 H 1.087957 2.154864 3.420719 3.907448 3.406392 9 H 2.152340 1.089395 2.169394 3.431738 3.896294 10 C 3.780535 2.531719 1.476227 2.452267 3.749819 11 C 4.259276 3.760661 2.467369 1.456691 2.507785 12 H 3.418105 3.895331 3.422565 2.169169 1.088374 13 H 2.163730 3.402516 3.892734 3.423695 2.151150 14 H 4.861045 4.608953 3.429835 2.173689 2.698299 15 O 4.447062 3.432477 2.428352 2.863489 4.053953 16 O 6.342254 5.659930 4.421615 3.929634 4.899439 17 S 4.964426 4.291334 3.157412 2.811744 3.795343 18 H 4.089282 2.727102 2.195240 3.421023 4.599279 19 H 4.914842 4.204825 2.812915 2.179850 3.382562 6 7 8 9 10 6 C 0.000000 7 H 4.920176 0.000000 8 H 2.165026 5.540447 0.000000 9 H 3.413945 3.672556 2.490750 0.000000 10 C 4.254446 1.096252 4.670697 2.766810 0.000000 11 C 3.761588 2.693022 5.344711 4.626729 2.762296 12 H 2.151422 4.926062 4.306834 4.984634 4.610344 13 H 1.089926 6.000361 2.477719 4.305274 5.341137 14 H 4.070069 3.734440 5.927231 5.556638 3.850384 15 O 4.697796 2.139546 5.340683 3.761364 1.597445 16 O 6.010217 3.779673 7.348728 6.268503 3.901236 17 S 4.751622 3.056119 5.943795 4.912389 2.828672 18 H 4.856030 1.817128 4.797441 2.514856 1.096074 19 H 4.579230 2.192494 5.993853 4.932317 2.693688 11 12 13 14 15 11 C 0.000000 12 H 2.733458 0.000000 13 H 4.646736 2.485847 0.000000 14 H 1.089336 2.468820 4.771468 0.000000 15 O 2.714883 4.737962 5.707955 3.651338 0.000000 16 O 2.768418 5.008887 6.844974 2.963333 2.725920 17 S 2.082037 4.129691 5.633541 2.631540 1.598851 18 H 3.848775 5.540498 5.922912 4.933882 2.099707 19 H 1.092857 3.640673 5.511173 1.766227 2.906525 16 17 18 19 16 O 0.000000 17 S 1.444849 0.000000 18 H 4.674095 3.614717 0.000000 19 H 2.896132 2.547626 3.755875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1328151 0.7136649 0.6023236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2756034746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 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) = -0.471809397857E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000296925 -0.002562279 0.002250995 2 6 0.003926231 0.000147169 0.004042757 3 6 0.001852046 -0.002716604 -0.008950988 4 6 0.000218647 -0.001401363 -0.008667357 5 6 0.002021028 0.000945488 0.003371742 6 6 -0.002277266 0.002375128 0.001020624 7 1 -0.001268373 0.000662640 0.000245319 8 1 0.000148648 0.000222566 0.000112060 9 1 0.000235749 -0.000043014 0.000187243 10 6 0.031678305 -0.010877422 -0.028351400 11 6 0.019192451 0.008420137 -0.022775742 12 1 -0.000068427 0.000023301 0.000100494 13 1 0.000116716 -0.000053543 0.000039523 14 1 0.001013523 0.000414229 -0.001690821 15 8 -0.029101413 0.022861509 0.029104409 16 8 -0.000780878 0.005260330 0.003724452 17 16 -0.026963596 -0.022243466 0.027333790 18 1 0.001248621 -0.000494896 -0.001436183 19 1 -0.000895086 -0.000939910 0.000339084 ------------------------------------------------------------------- Cartesian Forces: Max 0.031678305 RMS 0.011365650 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 = 0.000007636 at pt 29 Maximum DWI gradient std dev = 0.002593141 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 2.96108 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059514 0.254452 -0.564742 2 6 0 -2.148599 1.196132 -0.103457 3 6 0 -0.935448 0.779402 0.486636 4 6 0 -0.649031 -0.596423 0.619688 5 6 0 -1.598103 -1.542757 0.163520 6 6 0 -2.778657 -1.119968 -0.429812 7 1 0 0.736921 1.622962 1.643861 8 1 0 -3.987015 0.568669 -1.038917 9 1 0 -2.353571 2.259736 -0.218689 10 6 0 0.212317 1.699611 0.682144 11 6 0 0.713518 -0.989453 0.978039 12 1 0 -1.381926 -2.604857 0.261876 13 1 0 -3.496354 -1.850233 -0.803088 14 1 0 0.903270 -2.061995 1.034112 15 8 0 1.256798 1.275980 -0.390448 16 8 0 3.205184 -0.629941 -0.134311 17 16 0 1.877790 -0.208196 -0.524953 18 1 0 0.035837 2.748018 0.405961 19 1 0 1.125065 -0.532326 1.883203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388996 0.000000 3 C 2.427473 1.411952 0.000000 4 C 2.817320 2.446405 1.411606 0.000000 5 C 2.428178 2.806392 2.436377 1.415759 0.000000 6 C 1.409297 2.422354 2.800875 2.431225 1.387264 7 H 4.600398 3.400225 2.201722 2.809887 4.203037 8 H 1.088041 2.156054 3.418155 3.905195 3.407474 9 H 2.153896 1.089287 2.167936 3.430157 3.895609 10 C 3.787886 2.538618 1.484039 2.453079 3.749605 11 C 4.261835 3.760070 2.467673 1.462678 2.512603 12 H 3.416613 3.894711 3.420975 2.167711 1.088330 13 H 2.162716 3.403861 3.890579 3.421049 2.152262 14 H 4.860650 4.606882 3.428433 2.174692 2.698963 15 O 4.438969 3.418402 2.412843 2.856301 4.050014 16 O 6.341440 5.656721 4.417766 3.927418 4.898316 17 S 4.959092 4.285044 3.148487 2.801026 3.786407 18 H 4.091617 2.727566 2.196668 3.420528 4.597748 19 H 4.911431 4.201340 2.813671 2.178989 3.375488 6 7 8 9 10 6 C 0.000000 7 H 4.917629 0.000000 8 H 2.163939 5.533932 0.000000 9 H 3.412868 3.664112 2.490105 0.000000 10 C 4.258215 1.098173 4.677122 2.776513 0.000000 11 C 3.767541 2.696030 5.347043 4.625627 2.751331 12 H 2.152716 4.926850 4.306950 4.983904 4.609412 13 H 1.089822 5.997604 2.479406 4.305731 5.344300 14 H 4.072723 3.738767 5.927287 5.554628 3.840701 15 O 4.693295 2.128164 5.330890 3.745937 1.555912 16 O 6.011140 3.785471 7.347293 6.265550 3.879519 17 S 4.745827 3.059162 5.938318 4.908044 2.805461 18 H 4.856048 1.813744 4.797976 2.517514 1.098444 19 H 4.575413 2.203000 5.990354 4.930971 2.693918 11 12 13 14 15 11 C 0.000000 12 H 2.741041 0.000000 13 H 4.651491 2.484836 0.000000 14 H 1.090641 2.472482 4.772508 0.000000 15 O 2.701869 4.738068 5.704028 3.646427 0.000000 16 O 2.752267 5.009874 6.844485 2.952084 2.737580 17 S 2.055451 4.121752 5.626283 2.610928 1.614465 18 H 3.841252 5.539322 5.923013 4.927803 2.071693 19 H 1.094375 3.634431 5.505501 1.763530 2.908060 16 17 18 19 16 O 0.000000 17 S 1.446529 0.000000 18 H 4.663396 3.605356 0.000000 19 H 2.899446 2.543791 3.758899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428898 0.7158538 0.6031133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5602876021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 -0.000002 0.000004 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) = -0.527030906232E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172941 -0.001948195 0.002505646 2 6 0.003487956 0.000179545 0.003657573 3 6 0.002793562 -0.002091017 -0.008919030 4 6 0.001503214 -0.001602210 -0.008816392 5 6 0.001705840 0.000539043 0.002964923 6 6 -0.001970559 0.001907030 0.001394186 7 1 -0.001057536 0.000583542 0.000044406 8 1 0.000132816 0.000211649 0.000153035 9 1 0.000205624 -0.000027354 0.000223946 10 6 0.025775227 -0.008785468 -0.023700246 11 6 0.017342997 0.007510221 -0.021663876 12 1 -0.000097351 -0.000004845 0.000134710 13 1 0.000080744 -0.000042253 0.000085462 14 1 0.001025654 0.000365841 -0.001698562 15 8 -0.022851012 0.020189739 0.024265665 16 8 -0.001307866 0.005925093 0.003764401 17 16 -0.026858767 -0.021698820 0.026685560 18 1 0.000949872 -0.000352473 -0.001160836 19 1 -0.000687475 -0.000859069 0.000079430 ------------------------------------------------------------------- Cartesian Forces: Max 0.026858767 RMS 0.010125936 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002952916 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 3.23018 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059586 0.253337 -0.562959 2 6 0 -2.146390 1.196255 -0.101143 3 6 0 -0.933316 0.778115 0.480655 4 6 0 -0.647642 -0.597509 0.613656 5 6 0 -1.597035 -1.542522 0.165365 6 6 0 -2.779874 -1.118827 -0.428728 7 1 0 0.729614 1.627288 1.644352 8 1 0 -3.986068 0.570304 -1.037474 9 1 0 -2.352072 2.259589 -0.216712 10 6 0 0.227488 1.694586 0.667908 11 6 0 0.724541 -0.984793 0.963854 12 1 0 -1.382806 -2.605023 0.263130 13 1 0 -3.495899 -1.850510 -0.802149 14 1 0 0.911397 -2.059317 1.020574 15 8 0 1.247028 1.285417 -0.379571 16 8 0 3.204381 -0.626754 -0.132377 17 16 0 1.871031 -0.213605 -0.518338 18 1 0 0.042202 2.745658 0.397824 19 1 0 1.120569 -0.538719 1.883384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391508 0.000000 3 C 2.426014 1.408857 0.000000 4 C 2.815285 2.444335 1.411255 0.000000 5 C 2.427883 2.806015 2.434192 1.412573 0.000000 6 C 1.406802 2.422441 2.799133 2.429969 1.389810 7 H 4.595432 3.391746 2.200141 2.812275 4.200999 8 H 1.088119 2.157069 3.415728 3.903217 3.408568 9 H 2.155345 1.089193 2.166553 3.428936 3.895140 10 C 3.794349 2.544616 1.490788 2.454077 3.749707 11 C 4.264239 3.759446 2.467755 1.468167 2.517611 12 H 3.415294 3.894287 3.419793 2.166436 1.088283 13 H 2.161886 3.405196 3.888713 3.418637 2.153282 14 H 4.860519 4.605112 3.427171 2.175562 2.700128 15 O 4.432352 3.405989 2.398175 2.849857 4.047579 16 O 6.340129 5.652883 4.412483 3.923711 4.897028 17 S 4.952879 4.278017 3.137811 2.787922 3.776368 18 H 4.093391 2.727554 2.197662 3.420414 4.596697 19 H 4.907713 4.197798 2.814276 2.177668 3.368172 6 7 8 9 10 6 C 0.000000 7 H 4.914805 0.000000 8 H 2.163017 5.526939 0.000000 9 H 3.411988 3.655153 2.489433 0.000000 10 C 4.261705 1.100046 4.682563 2.784944 0.000000 11 C 3.773351 2.699272 5.349157 4.624424 2.741116 12 H 2.153890 4.927733 4.307116 4.983390 4.609070 13 H 1.089722 5.994614 2.481126 4.306273 5.347184 14 H 4.075595 3.743421 5.927532 5.552842 3.831956 15 O 4.690283 2.116803 5.322549 3.732165 1.517924 16 O 6.011761 3.789716 7.345387 6.261969 3.858882 17 S 4.739027 3.060874 5.932085 4.903292 2.783812 18 H 4.856083 1.810280 4.797833 2.519219 1.100922 19 H 4.571197 2.213949 5.986576 4.929520 2.694926 11 12 13 14 15 11 C 0.000000 12 H 2.749013 0.000000 13 H 4.656216 2.483801 0.000000 14 H 1.092124 2.476870 4.773906 0.000000 15 O 2.689170 4.739685 5.701576 3.641470 0.000000 16 O 2.734871 5.011214 6.843970 2.939270 2.747496 17 S 2.026342 4.113032 5.618180 2.587624 1.629633 18 H 3.834350 5.538824 5.923078 4.922509 2.046522 19 H 1.096064 3.627909 5.499515 1.760798 2.909370 16 17 18 19 16 O 0.000000 17 S 1.448268 0.000000 18 H 4.653348 3.597389 0.000000 19 H 2.900572 2.537156 3.762565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531594 0.7182188 0.6039371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8556731319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 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) = -0.573914850817E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045734 -0.001305133 0.002723187 2 6 0.002979290 0.000171759 0.003123888 3 6 0.003468682 -0.001639906 -0.008616864 4 6 0.002632211 -0.001615109 -0.008867642 5 6 0.001408401 0.000139592 0.002435651 6 6 -0.001593661 0.001420722 0.001795092 7 1 -0.000830583 0.000485872 -0.000068448 8 1 0.000104606 0.000190147 0.000205298 9 1 0.000167487 -0.000013043 0.000265398 10 6 0.018488955 -0.005859302 -0.017600738 11 6 0.014945670 0.006195218 -0.019786475 12 1 -0.000118133 -0.000029822 0.000174219 13 1 0.000033739 -0.000025320 0.000147740 14 1 0.000973572 0.000285437 -0.001626747 15 8 -0.015045546 0.016594837 0.017973887 16 8 -0.001846454 0.006552849 0.003801256 17 16 -0.025858414 -0.020585929 0.024916077 18 1 0.000609919 -0.000187340 -0.000849752 19 1 -0.000474007 -0.000775528 -0.000145027 ------------------------------------------------------------------- Cartesian Forces: Max 0.025858414 RMS 0.008548691 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 = 0.000006473 at pt 29 Maximum DWI gradient std dev = 0.003679193 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 3.49907 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059577 0.252473 -0.560567 2 6 0 -2.144089 1.196386 -0.098763 3 6 0 -0.930211 0.776837 0.473559 4 6 0 -0.645053 -0.598813 0.606120 5 6 0 -1.595932 -1.542554 0.167168 6 6 0 -2.781059 -1.117809 -0.427024 7 1 0 0.722657 1.631700 1.644152 8 1 0 -3.985245 0.572071 -1.035078 9 1 0 -2.350622 2.259536 -0.213813 10 6 0 0.240041 1.690990 0.655599 11 6 0 0.736064 -0.980268 0.948063 12 1 0 -1.384054 -2.605458 0.265101 13 1 0 -3.495861 -1.850662 -0.800240 14 1 0 0.920628 -2.056924 1.004824 15 8 0 1.240021 1.294761 -0.370193 16 8 0 3.203051 -0.622387 -0.129921 17 16 0 1.863058 -0.219924 -0.510839 18 1 0 0.046699 2.744401 0.390845 19 1 0 1.117022 -0.545899 1.881686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393684 0.000000 3 C 2.424577 1.406084 0.000000 4 C 2.813499 2.442684 1.411135 0.000000 5 C 2.427752 2.805884 2.432413 1.409786 0.000000 6 C 1.404663 2.422599 2.797566 2.428841 1.392121 7 H 4.590028 3.383117 2.198420 2.814841 4.199193 8 H 1.088193 2.157849 3.413378 3.901459 3.409670 9 H 2.156654 1.089120 2.165282 3.428034 3.894945 10 C 3.799457 2.549072 1.496096 2.455409 3.750356 11 C 4.266440 3.758849 2.467599 1.473064 2.522730 12 H 3.414217 3.894107 3.418969 2.165419 1.088232 13 H 2.161242 3.406444 3.887014 3.416443 2.154191 14 H 4.860638 4.603739 3.426084 2.176329 2.701725 15 O 4.428222 3.396402 2.385387 2.844699 4.047436 16 O 6.338087 5.648080 4.405210 3.917935 4.895427 17 S 4.945499 4.270007 3.124888 2.771601 3.764791 18 H 4.094367 2.726832 2.198295 3.420810 4.596330 19 H 4.903670 4.194350 2.814892 2.175954 3.360508 6 7 8 9 10 6 C 0.000000 7 H 4.911782 0.000000 8 H 2.162287 5.519550 0.000000 9 H 3.411333 3.645718 2.488776 0.000000 10 C 4.264794 1.101667 4.686514 2.791175 0.000000 11 C 3.778881 2.703164 5.351015 4.623194 2.732616 12 H 2.154939 4.928846 4.307360 4.983150 4.609733 13 H 1.089635 5.991477 2.482797 4.306878 5.349741 14 H 4.078556 3.748850 5.927934 5.551395 3.825181 15 O 4.689649 2.106840 5.316743 3.721285 1.486340 16 O 6.011929 3.792176 7.342863 6.257460 3.840337 17 S 4.730861 3.061537 5.924924 4.898065 2.765204 18 H 4.856109 1.807153 4.796753 2.519495 1.103246 19 H 4.566428 2.225732 5.982516 4.928097 2.697416 11 12 13 14 15 11 C 0.000000 12 H 2.757278 0.000000 13 H 4.660830 2.482821 0.000000 14 H 1.093835 2.481862 4.775581 0.000000 15 O 2.677224 4.743530 5.701509 3.636822 0.000000 16 O 2.715908 5.012997 6.843494 2.924893 2.754392 17 S 1.994150 4.103241 5.609017 2.561245 1.643845 18 H 3.828691 5.539301 5.923092 4.918683 2.025994 19 H 1.097933 3.620844 5.493071 1.758026 2.911033 16 17 18 19 16 O 0.000000 17 S 1.450055 0.000000 18 H 4.644246 3.591575 0.000000 19 H 2.898953 2.527252 3.767528 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1634191 0.7207964 0.6047936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1518839827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -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) = -0.611416944319E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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=1.30D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-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 0.000050970 -0.000718759 0.002872995 2 6 0.002422864 0.000127297 0.002466760 3 6 0.003786418 -0.001323792 -0.008009817 4 6 0.003445196 -0.001471143 -0.008773077 5 6 0.001174161 -0.000209445 0.001794306 6 6 -0.001190184 0.000962027 0.002193958 7 1 -0.000616228 0.000386195 -0.000092020 8 1 0.000061873 0.000156695 0.000267249 9 1 0.000122252 -0.000001724 0.000305023 10 6 0.011022123 -0.002619858 -0.011127130 11 6 0.012007133 0.004442958 -0.017009174 12 1 -0.000125415 -0.000048414 0.000211526 13 1 -0.000023146 -0.000005281 0.000228150 14 1 0.000840634 0.000168282 -0.001459756 15 8 -0.006894849 0.012639999 0.011351397 16 8 -0.002316398 0.007085943 0.003864729 17 16 -0.023764260 -0.018839486 0.021756769 18 1 0.000281555 -0.000030466 -0.000542741 19 1 -0.000284698 -0.000701026 -0.000299148 ------------------------------------------------------------------- Cartesian Forces: Max 0.023764260 RMS 0.006899832 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 = 0.000004945 at pt 33 Maximum DWI gradient std dev = 0.004419374 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26844 NET REACTION COORDINATE UP TO THIS POINT = 3.76751 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059502 0.251920 -0.557353 2 6 0 -2.141724 1.196497 -0.096443 3 6 0 -0.926038 0.775501 0.465192 4 6 0 -0.641055 -0.600285 0.596590 5 6 0 -1.594714 -1.542934 0.168746 6 6 0 -2.782176 -1.116957 -0.424403 7 1 0 0.716080 1.636226 1.643750 8 1 0 -3.984829 0.573847 -1.031116 9 1 0 -2.349364 2.259588 -0.209628 10 6 0 0.248784 1.689668 0.646272 11 6 0 0.747525 -0.976552 0.931146 12 1 0 -1.385649 -2.606214 0.268047 13 1 0 -3.496601 -1.850603 -0.796601 14 1 0 0.930261 -2.055504 0.987238 15 8 0 1.237207 1.303728 -0.363073 16 8 0 3.201010 -0.616348 -0.126665 17 16 0 1.853823 -0.227251 -0.502731 18 1 0 0.048692 2.744657 0.385442 19 1 0 1.114524 -0.554340 1.878148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395342 0.000000 3 C 2.423098 1.403768 0.000000 4 C 2.811890 2.441460 1.411123 0.000000 5 C 2.427823 2.806069 2.431080 1.407517 0.000000 6 C 1.403001 2.422768 2.796074 2.427710 1.394040 7 H 4.584340 3.374712 2.196906 2.817861 4.197912 8 H 1.088264 2.158319 3.411130 3.899851 3.410730 9 H 2.157762 1.089077 2.164198 3.427416 3.895104 10 C 3.802708 2.551347 1.499565 2.457268 3.751830 11 C 4.268281 3.758436 2.467309 1.477044 2.527475 12 H 3.413503 3.894241 3.418495 2.164743 1.088179 13 H 2.160764 3.407452 3.885401 3.414442 2.154931 14 H 4.860882 4.602930 3.425342 2.176994 2.703361 15 O 4.427838 3.391130 2.375852 2.841494 4.050443 16 O 6.335092 5.641997 4.395459 3.909580 4.893342 17 S 4.936937 4.261047 3.109665 2.751741 3.751575 18 H 4.094321 2.725240 2.198643 3.421837 4.596866 19 H 4.899410 4.191371 2.815815 2.174065 3.352513 6 7 8 9 10 6 C 0.000000 7 H 4.908673 0.000000 8 H 2.161780 5.511996 0.000000 9 H 3.410940 3.636006 2.488234 0.000000 10 C 4.267342 1.102808 4.688514 2.794235 0.000000 11 C 3.783651 2.708395 5.352512 4.622195 2.727384 12 H 2.155844 4.930327 4.307709 4.983267 4.611836 13 H 1.089574 5.988320 2.484215 4.307477 5.351944 14 H 4.081150 3.755763 5.928352 5.550536 3.821908 15 O 4.692431 2.099874 5.314947 3.714930 1.464481 16 O 6.011470 3.792537 7.339678 6.251763 3.825020 17 S 4.721250 3.061763 5.916993 4.892552 2.751533 18 H 4.856101 1.804817 4.794616 2.517950 1.105021 19 H 4.560981 2.238812 5.978296 4.927019 2.702331 11 12 13 14 15 11 C 0.000000 12 H 2.765128 0.000000 13 H 4.664941 2.482044 0.000000 14 H 1.095754 2.486756 4.777151 0.000000 15 O 2.667296 4.750298 5.704970 3.633455 0.000000 16 O 2.695978 5.015257 6.843258 2.910026 2.756647 17 S 1.959937 4.092401 5.598988 2.532881 1.656386 18 H 3.825383 5.541023 5.923068 4.917405 2.012242 19 H 1.099893 3.612960 5.486078 1.755325 2.913853 16 17 18 19 16 O 0.000000 17 S 1.451804 0.000000 18 H 4.636347 3.588814 0.000000 19 H 2.894226 2.514386 3.774593 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1730190 0.7235491 0.6056482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4268240677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= 0.000015 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000038 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640342502077E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070013 -0.000296591 0.002924326 2 6 0.001883220 0.000066303 0.001762533 3 6 0.003731801 -0.001058705 -0.007135569 4 6 0.003738124 -0.001227092 -0.008415073 5 6 0.001032626 -0.000457112 0.001079380 6 6 -0.000845926 0.000581444 0.002526436 7 1 -0.000444001 0.000304828 -0.000064048 8 1 0.000006386 0.000113255 0.000332185 9 1 0.000074969 0.000004211 0.000327633 10 6 0.005244338 -0.000007562 -0.006024187 11 6 0.008674743 0.002329914 -0.013354115 12 1 -0.000114415 -0.000057148 0.000230387 13 1 -0.000084562 0.000012088 0.000320761 14 1 0.000626075 0.000021726 -0.001198880 15 8 -0.000354269 0.009182862 0.006211559 16 8 -0.002607275 0.007444400 0.003960015 17 16 -0.020517819 -0.016390387 0.017169387 18 1 0.000043245 0.000076729 -0.000306923 19 1 -0.000157274 -0.000643165 -0.000345808 ------------------------------------------------------------------- Cartesian Forces: Max 0.020517819 RMS 0.005443146 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 = 0.000003014 at pt 33 Maximum DWI gradient std dev = 0.004166956 at pt 35 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26803 NET REACTION COORDINATE UP TO THIS POINT = 4.03554 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059457 0.251646 -0.553185 2 6 0 -2.139364 1.196563 -0.094410 3 6 0 -0.920910 0.774160 0.455696 4 6 0 -0.635884 -0.601823 0.585045 5 6 0 -1.593301 -1.543699 0.169757 6 6 0 -2.783246 -1.116325 -0.420632 7 1 0 0.709836 1.640960 1.643424 8 1 0 -3.985270 0.575384 -1.024925 9 1 0 -2.348486 2.259714 -0.204112 10 6 0 0.253784 1.690780 0.639858 11 6 0 0.757576 -0.974830 0.914823 12 1 0 -1.387379 -2.607275 0.271875 13 1 0 -3.498577 -1.850306 -0.790341 14 1 0 0.938600 -2.056134 0.969437 15 8 0 1.239118 1.312163 -0.358045 16 8 0 3.198201 -0.608259 -0.122343 17 16 0 1.843832 -0.235266 -0.494946 18 1 0 0.048360 2.746397 0.381388 19 1 0 1.112667 -0.564486 1.873632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396393 0.000000 3 C 2.421620 1.402024 0.000000 4 C 2.810282 2.440554 1.411134 0.000000 5 C 2.428070 2.806600 2.430296 1.405789 0.000000 6 C 1.401859 2.422902 2.794669 2.426368 1.395413 7 H 4.578521 3.366823 2.195763 2.821560 4.197402 8 H 1.088336 2.158492 3.409113 3.898231 3.411641 9 H 2.158627 1.089063 2.163375 3.426977 3.895643 10 C 3.804212 2.551580 1.501338 2.459785 3.754274 11 C 4.269548 3.758425 2.467200 1.479736 2.530882 12 H 3.413210 3.894718 3.418404 2.164407 1.088130 13 H 2.160387 3.408106 3.883915 3.412537 2.155428 14 H 4.860935 4.602789 3.425240 2.177561 2.704182 15 O 4.431763 3.390724 2.370094 2.840492 4.056738 16 O 6.331141 5.634515 4.383182 3.898800 4.890692 17 S 4.927750 4.251637 3.092970 2.729421 3.737341 18 H 4.093377 2.722960 2.198801 3.423484 4.598344 19 H 4.895113 4.189294 2.817437 2.172391 3.344296 6 7 8 9 10 6 C 0.000000 7 H 4.905565 0.000000 8 H 2.161460 5.504503 0.000000 9 H 3.410797 3.626235 2.487923 0.000000 10 C 4.269430 1.103453 4.688837 2.794241 0.000000 11 C 3.786936 2.715786 5.353539 4.621895 2.726699 12 H 2.156605 4.932237 4.308138 4.983761 4.615421 13 H 1.089546 5.985222 2.485130 4.307974 5.353968 14 H 4.082606 3.764982 5.928479 5.550558 3.823213 15 O 4.699030 2.096217 5.318064 3.713819 1.452599 16 O 6.010393 3.790630 7.336070 6.244813 3.812626 17 S 4.710801 3.062482 5.909015 4.887232 2.743298 18 H 4.856115 1.803407 4.791783 2.514864 1.106044 19 H 4.554812 2.253721 5.974102 4.926734 2.710369 11 12 13 14 15 11 C 0.000000 12 H 2.771118 0.000000 13 H 4.667857 2.481625 0.000000 14 H 1.097712 2.490086 4.777837 0.000000 15 O 2.661280 4.759967 5.712604 3.632897 0.000000 16 O 2.677076 5.017870 6.843665 2.897261 2.753467 17 S 1.927267 4.081075 5.589003 2.505878 1.667020 18 H 3.825581 5.543929 5.923123 4.919617 2.005416 19 H 1.101719 3.604004 5.478472 1.752963 2.918593 16 17 18 19 16 O 0.000000 17 S 1.453366 0.000000 18 H 4.629142 3.589149 0.000000 19 H 2.887089 2.500631 3.784374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1811007 0.7263409 0.6064346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6570663834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662620423507E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-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 -0.000016208 -0.000093554 0.002883892 2 6 0.001453159 0.000016714 0.001124547 3 6 0.003407528 -0.000785467 -0.006159772 4 6 0.003415651 -0.000965638 -0.007652985 5 6 0.000941733 -0.000578422 0.000372531 6 6 -0.000668177 0.000303259 0.002708164 7 1 -0.000328923 0.000251588 -0.000039836 8 1 -0.000051438 0.000069234 0.000388929 9 1 0.000036877 0.000003196 0.000314701 10 6 0.002216613 0.001301146 -0.003300825 11 6 0.005381193 0.000190929 -0.009310181 12 1 -0.000086573 -0.000055397 0.000211222 13 1 -0.000140224 0.000021110 0.000404991 14 1 0.000369995 -0.000121088 -0.000888478 15 8 0.003368294 0.006726037 0.003587496 16 8 -0.002640383 0.007572795 0.004030939 17 16 -0.016487767 -0.013376053 0.011803654 18 1 -0.000059075 0.000117553 -0.000192852 19 1 -0.000112278 -0.000597943 -0.000286135 ------------------------------------------------------------------- Cartesian Forces: Max 0.016487767 RMS 0.004225406 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 = 0.000001744 at pt 33 Maximum DWI gradient std dev = 0.003466812 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26814 NET REACTION COORDINATE UP TO THIS POINT = 4.30368 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059652 0.251504 -0.547941 2 6 0 -2.136986 1.196577 -0.092857 3 6 0 -0.915035 0.772927 0.445227 4 6 0 -0.630256 -0.603370 0.572018 5 6 0 -1.591697 -1.544819 0.169833 6 6 0 -2.784507 -1.115938 -0.415626 7 1 0 0.703664 1.646102 1.643042 8 1 0 -3.987024 0.576516 -1.015895 9 1 0 -2.347996 2.259841 -0.197787 10 6 0 0.256702 1.693499 0.634872 11 6 0 0.764883 -0.976180 0.901019 12 1 0 -1.388907 -2.608568 0.275874 13 1 0 -3.502234 -1.849851 -0.780811 14 1 0 0.943854 -2.059698 0.953266 15 8 0 1.245064 1.320193 -0.353820 16 8 0 3.194739 -0.597833 -0.116752 17 16 0 1.833834 -0.243408 -0.488578 18 1 0 0.046959 2.749031 0.377403 19 1 0 1.110430 -0.576687 1.869530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396989 0.000000 3 C 2.420258 1.400777 0.000000 4 C 2.808395 2.439693 1.411158 0.000000 5 C 2.428347 2.807419 2.430156 1.404439 0.000000 6 C 1.401111 2.423055 2.793529 2.424658 1.396244 7 H 4.572511 3.359272 2.194854 2.826050 4.197738 8 H 1.088408 2.158499 3.407429 3.896343 3.412273 9 H 2.159277 1.089066 2.162812 3.426544 3.896481 10 C 3.804813 2.550737 1.502127 2.462976 3.757598 11 C 4.270101 3.758923 2.467639 1.481094 2.532084 12 H 3.413220 3.895473 3.418734 2.164271 1.088085 13 H 2.160047 3.408505 3.882748 3.410589 2.155671 14 H 4.860385 4.603181 3.425979 2.178087 2.703310 15 O 4.439635 3.394354 2.367278 2.841495 4.065676 16 O 6.326508 5.625635 4.368643 3.886518 4.887626 17 S 4.918808 4.242353 3.075908 2.706691 3.723095 18 H 4.092057 2.720454 2.198868 3.425651 4.600590 19 H 4.890772 4.188214 2.820037 2.171230 3.335827 6 7 8 9 10 6 C 0.000000 7 H 4.902481 0.000000 8 H 2.161197 5.496956 0.000000 9 H 3.410847 3.616346 2.487829 0.000000 10 C 4.271468 1.103825 4.688485 2.792582 0.000000 11 C 3.788305 2.725932 5.354068 4.622685 2.730617 12 H 2.157270 4.934594 4.308554 4.984536 4.620031 13 H 1.089550 5.982168 2.485467 4.308334 5.356219 14 H 4.082306 3.777093 5.927966 5.551541 3.828843 15 O 4.709140 2.094467 5.325988 3.717171 1.446973 16 O 6.009088 3.786498 7.332481 6.236568 3.800948 17 S 4.700607 3.064529 5.901926 4.882470 2.738813 18 H 4.856345 1.802653 4.788958 2.511167 1.106539 19 H 4.547886 2.271023 5.969891 4.927515 2.721577 11 12 13 14 15 11 C 0.000000 12 H 2.773861 0.000000 13 H 4.669061 2.481609 0.000000 14 H 1.099442 2.490360 4.776898 0.000000 15 O 2.660549 4.771738 5.724363 3.636325 0.000000 16 O 2.661429 5.020660 6.845288 2.889372 2.745225 17 S 1.900155 4.069942 5.580294 2.483926 1.676204 18 H 3.829723 5.547602 5.923508 4.925435 2.002928 19 H 1.103183 3.593740 5.470093 1.751173 2.925674 16 17 18 19 16 O 0.000000 17 S 1.454625 0.000000 18 H 4.621061 3.591314 0.000000 19 H 2.879255 2.488989 3.797080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1873070 0.7290115 0.6070875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8344797583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679927090144E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-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=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-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 -0.000190662 -0.000044880 0.002798272 2 6 0.001161732 -0.000016361 0.000603446 3 6 0.002953041 -0.000536321 -0.005239593 4 6 0.002645445 -0.000761959 -0.006464198 5 6 0.000790304 -0.000598954 -0.000234680 6 6 -0.000703198 0.000109145 0.002696140 7 1 -0.000258642 0.000214617 -0.000038307 8 1 -0.000098620 0.000037092 0.000428912 9 1 0.000018570 -0.000002546 0.000259669 10 6 0.001187604 0.001513082 -0.002297184 11 6 0.002664035 -0.001477507 -0.005713984 12 1 -0.000052524 -0.000048037 0.000148531 13 1 -0.000181321 0.000023287 0.000454287 14 1 0.000139627 -0.000218207 -0.000600058 15 8 0.004894251 0.004992311 0.002733452 16 8 -0.002428754 0.007467212 0.003980780 17 16 -0.012359120 -0.010211674 0.006844270 18 1 -0.000058335 0.000108881 -0.000178041 19 1 -0.000123433 -0.000549183 -0.000181714 ------------------------------------------------------------------- Cartesian Forces: Max 0.012359120 RMS 0.003229038 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 = 0.000001007 at pt 33 Maximum DWI gradient std dev = 0.003491598 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26819 NET REACTION COORDINATE UP TO THIS POINT = 4.57187 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.060377 0.251368 -0.541516 2 6 0 -2.134527 1.196528 -0.091976 3 6 0 -0.908701 0.771843 0.433994 4 6 0 -0.625108 -0.604967 0.558617 5 6 0 -1.590162 -1.546218 0.168727 6 6 0 -2.786402 -1.115811 -0.409525 7 1 0 0.697376 1.651614 1.642350 8 1 0 -3.990405 0.577332 -1.003681 9 1 0 -2.347583 2.259881 -0.191792 10 6 0 0.259142 1.696690 0.629933 11 6 0 0.768820 -0.980821 0.890721 12 1 0 -1.389997 -2.610021 0.278771 13 1 0 -3.507867 -1.849331 -0.768130 14 1 0 0.945187 -2.066210 0.939792 15 8 0 1.254143 1.327676 -0.349282 16 8 0 3.190925 -0.585015 -0.109906 17 16 0 1.824583 -0.251075 -0.484288 18 1 0 0.045907 2.751734 0.372076 19 1 0 1.106999 -0.590708 1.866732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397358 0.000000 3 C 2.419137 1.399876 0.000000 4 C 2.806090 2.438647 1.411226 0.000000 5 C 2.428434 2.808372 2.430671 1.403317 0.000000 6 C 1.400593 2.423363 2.792942 2.422696 1.396645 7 H 4.566253 3.351815 2.193992 2.831183 4.198871 8 H 1.088486 2.158446 3.406119 3.894077 3.412503 9 H 2.159747 1.089071 2.162463 3.425987 3.897441 10 C 3.805320 2.549700 1.502529 2.466700 3.761528 11 C 4.269935 3.759783 2.468705 1.481416 2.530957 12 H 3.413296 3.896356 3.419465 2.164165 1.088050 13 H 2.159754 3.408885 3.882179 3.408665 2.155730 14 H 4.859011 4.603764 3.427430 2.178613 2.700542 15 O 4.450895 3.400954 2.366509 2.844463 4.076477 16 O 6.321756 5.615573 4.352450 3.874200 4.884705 17 S 4.911065 4.233676 3.059484 2.685866 3.710028 18 H 4.090902 2.718144 2.198882 3.428192 4.603310 19 H 4.886284 4.187868 2.823531 2.170613 3.327296 6 7 8 9 10 6 C 0.000000 7 H 4.899545 0.000000 8 H 2.160874 5.489157 0.000000 9 H 3.411050 3.606361 2.487770 0.000000 10 C 4.273871 1.104114 4.688316 2.790597 0.000000 11 C 3.787937 2.738570 5.354141 4.624495 2.738037 12 H 2.157861 4.937408 4.308831 4.985413 4.625012 13 H 1.089569 5.979222 2.485361 4.308601 5.359030 14 H 4.080279 3.791730 5.926675 5.553186 3.837459 15 O 4.722315 2.093208 5.338214 3.723739 1.443974 16 O 6.008324 3.780304 7.329488 6.226974 3.787993 17 S 4.691966 3.068128 5.896619 4.878260 2.736034 18 H 4.857034 1.802296 4.786705 2.507720 1.106832 19 H 4.540446 2.290447 5.965494 4.929251 2.735091 11 12 13 14 15 11 C 0.000000 12 H 2.772952 0.000000 13 H 4.668634 2.481940 0.000000 14 H 1.100719 2.487119 4.774277 0.000000 15 O 2.665015 4.784494 5.739820 3.643574 0.000000 16 O 2.650379 5.023601 6.848764 2.887758 2.732547 17 S 1.880907 4.059607 5.574048 2.469019 1.684068 18 H 3.837130 5.551481 5.924456 4.933923 2.002032 19 H 1.104152 3.582490 5.461100 1.750002 2.934717 16 17 18 19 16 O 0.000000 17 S 1.455530 0.000000 18 H 4.610569 3.593593 0.000000 19 H 2.872260 2.481445 3.812064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1919584 0.7313601 0.6075359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9600759402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693591724023E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000415113 -0.000039013 0.002697762 2 6 0.000966510 -0.000050068 0.000186784 3 6 0.002457562 -0.000383970 -0.004417364 4 6 0.001757682 -0.000650449 -0.005062710 5 6 0.000513196 -0.000562760 -0.000659460 6 6 -0.000897167 -0.000013264 0.002520784 7 1 -0.000212432 0.000177822 -0.000048088 8 1 -0.000128541 0.000023002 0.000448603 9 1 0.000021834 -0.000007950 0.000174700 10 6 0.000967735 0.001193325 -0.001982298 11 6 0.000880196 -0.002325811 -0.003254214 12 1 -0.000027430 -0.000042227 0.000061282 13 1 -0.000204145 0.000025158 0.000455064 14 1 -0.000012711 -0.000250239 -0.000390595 15 8 0.005299902 0.003598561 0.002501742 16 8 -0.002040876 0.007138899 0.003758698 17 16 -0.008767808 -0.007424172 0.003307366 18 1 -0.000018165 0.000075154 -0.000199212 19 1 -0.000140227 -0.000481997 -0.000098844 ------------------------------------------------------------------- Cartesian Forces: Max 0.008767808 RMS 0.002495955 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 = 0.000000443 at pt 33 Maximum DWI gradient std dev = 0.003273121 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 4.84009 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.061927 0.251247 -0.533948 2 6 0 -2.131992 1.196369 -0.091942 3 6 0 -0.902328 0.770780 0.422429 4 6 0 -0.621151 -0.606734 0.546054 5 6 0 -1.589177 -1.547794 0.166491 6 6 0 -2.789375 -1.115888 -0.402672 7 1 0 0.691006 1.657058 1.641199 8 1 0 -3.995472 0.578162 -0.988482 9 1 0 -2.346699 2.259787 -0.187493 10 6 0 0.261811 1.699441 0.624490 11 6 0 0.769847 -0.987779 0.883391 12 1 0 -1.390781 -2.611607 0.279410 13 1 0 -3.515445 -1.848720 -0.753346 14 1 0 0.943244 -2.074610 0.928809 15 8 0 1.265500 1.334145 -0.344113 16 8 0 3.187230 -0.570217 -0.102132 17 16 0 1.816662 -0.257846 -0.481936 18 1 0 0.045974 2.753788 0.364862 19 1 0 1.102461 -0.605503 1.865009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397642 0.000000 3 C 2.418355 1.399206 0.000000 4 C 2.803556 2.437388 1.411342 0.000000 5 C 2.428201 2.809247 2.431676 1.402404 0.000000 6 C 1.400206 2.423889 2.793072 2.420850 1.396769 7 H 4.559833 3.344448 2.193081 2.836521 4.200604 8 H 1.088567 2.158360 3.405188 3.891634 3.412317 9 H 2.160050 1.089077 2.162257 3.425281 3.898310 10 C 3.806111 2.548853 1.502818 2.470671 3.765695 11 C 4.269255 3.760645 2.470058 1.481171 2.528351 12 H 3.413241 3.897175 3.420465 2.164011 1.088030 13 H 2.159554 3.409393 3.882345 3.407038 2.155728 14 H 4.857023 4.604162 3.429111 2.179104 2.696631 15 O 4.464900 3.409622 2.367371 2.849361 4.088455 16 O 6.317692 5.604913 4.335657 3.863320 4.882815 17 S 4.905356 4.225957 3.044480 2.668599 3.699211 18 H 4.090186 2.716203 2.198844 3.430888 4.606157 19 H 4.881716 4.187850 2.827432 2.170365 3.319306 6 7 8 9 10 6 C 0.000000 7 H 4.896906 0.000000 8 H 2.160474 5.481086 0.000000 9 H 3.411370 3.596533 2.487548 0.000000 10 C 4.276783 1.104401 4.688646 2.788841 0.000000 11 C 3.786612 2.752391 5.353909 4.626699 2.747050 12 H 2.158350 4.940628 4.308896 4.986207 4.629824 13 H 1.089583 5.976500 2.485049 4.308826 5.362419 14 H 4.077307 3.807423 5.924873 5.554895 3.847131 15 O 4.737942 2.091836 5.353927 3.732201 1.441882 16 O 6.008984 3.772412 7.327727 6.216155 3.773248 17 S 4.685947 3.072729 5.893759 4.874295 2.733627 18 H 4.858261 1.802198 4.785203 2.504799 1.107086 19 H 4.533129 2.310534 5.960905 4.931466 2.749245 11 12 13 14 15 11 C 0.000000 12 H 2.769463 0.000000 13 H 4.667318 2.482494 0.000000 14 H 1.101512 2.481483 4.770805 0.000000 15 O 2.672783 4.797245 5.758084 3.652915 0.000000 16 O 2.643738 5.027030 6.854524 2.891627 2.716283 17 S 1.868888 4.050621 5.570988 2.460424 1.690329 18 H 3.846062 5.555090 5.925974 4.943334 2.001318 19 H 1.104690 3.571391 5.452195 1.749313 2.944322 16 17 18 19 16 O 0.000000 17 S 1.456119 0.000000 18 H 4.597236 3.594766 0.000000 19 H 2.866557 2.477721 3.827720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959834 0.7331854 0.6077139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0414478119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704716165549E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000644134 -0.000008177 0.002574073 2 6 0.000812554 -0.000091619 -0.000132706 3 6 0.001972365 -0.000343398 -0.003686662 4 6 0.001019175 -0.000613737 -0.003792430 5 6 0.000161173 -0.000502390 -0.000866468 6 6 -0.001133687 -0.000058440 0.002269826 7 1 -0.000178345 0.000137927 -0.000058952 8 1 -0.000142261 0.000023376 0.000447772 9 1 0.000037478 -0.000009677 0.000084510 10 6 0.000907822 0.000750663 -0.001822190 11 6 -0.000021487 -0.002433917 -0.001977881 12 1 -0.000020600 -0.000040088 -0.000017633 13 1 -0.000211240 0.000029445 0.000418934 14 1 -0.000081113 -0.000233496 -0.000269561 15 8 0.005157434 0.002457245 0.002324855 16 8 -0.001558488 0.006614478 0.003408410 17 16 -0.005956774 -0.005314473 0.001368051 18 1 0.000017813 0.000036972 -0.000212353 19 1 -0.000137686 -0.000400696 -0.000059594 ------------------------------------------------------------------- Cartesian Forces: Max 0.006614478 RMS 0.001988776 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 = 0.000000159 at pt 33 Maximum DWI gradient std dev = 0.003176067 at pt 36 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26853 NET REACTION COORDINATE UP TO THIS POINT = 5.10861 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.064517 0.251268 -0.525369 2 6 0 -2.129451 1.196061 -0.092808 3 6 0 -0.896283 0.769523 0.410903 4 6 0 -0.618557 -0.608804 0.534784 5 6 0 -1.589169 -1.549458 0.163451 6 6 0 -2.793683 -1.116014 -0.395323 7 1 0 0.684598 1.661974 1.639557 8 1 0 -4.002106 0.579381 -0.970814 9 1 0 -2.344919 2.259576 -0.185706 10 6 0 0.264746 1.701292 0.618505 11 6 0 0.769033 -0.995714 0.877593 12 1 0 -1.391773 -2.613331 0.277537 13 1 0 -3.524759 -1.847880 -0.737514 14 1 0 0.939447 -2.083625 0.919207 15 8 0 1.278284 1.339319 -0.338465 16 8 0 3.184113 -0.554038 -0.093784 17 16 0 1.810342 -0.263666 -0.480845 18 1 0 0.047134 2.754833 0.356036 19 1 0 1.097349 -0.620048 1.863531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397888 0.000000 3 C 2.417939 1.398700 0.000000 4 C 2.801137 2.436023 1.411476 0.000000 5 C 2.427702 2.809883 2.432898 1.401715 0.000000 6 C 1.399901 2.424544 2.793811 2.419408 1.396766 7 H 4.553334 3.337219 2.192086 2.841683 4.202641 8 H 1.088648 2.158247 3.404620 3.889347 3.411859 9 H 2.160206 1.089092 2.162116 3.424476 3.898949 10 C 3.807231 2.548215 1.503090 2.474627 3.769807 11 C 4.268415 3.761218 2.471263 1.480750 2.525420 12 H 3.413013 3.897793 3.421549 2.163832 1.088029 13 H 2.159457 3.410002 3.883111 3.405887 2.155761 14 H 4.854920 4.604199 3.430559 2.179508 2.692657 15 O 4.480927 3.419580 2.369591 2.855828 4.101126 16 O 6.315074 5.594355 4.319277 3.854659 4.882750 17 S 4.902182 4.219401 3.031257 2.655216 3.691213 18 H 4.089875 2.714544 2.198750 3.433533 4.608850 19 H 4.877208 4.187809 2.831184 2.170259 3.312318 6 7 8 9 10 6 C 0.000000 7 H 4.894526 0.000000 8 H 2.160056 5.472772 0.000000 9 H 3.411735 3.587016 2.487111 0.000000 10 C 4.280076 1.104703 4.689419 2.787254 0.000000 11 C 3.785199 2.766048 5.353625 4.628630 2.755953 12 H 2.158715 4.944152 4.308785 4.986813 4.634251 13 H 1.089585 5.973962 2.484731 4.309027 5.366168 14 H 4.074374 3.822743 5.923068 5.556194 3.856325 15 O 4.755293 2.090249 5.372141 3.741365 1.440165 16 O 6.011721 3.763344 7.327726 6.204439 3.757203 17 S 4.683040 3.077579 5.893671 4.870324 2.731026 18 H 4.859860 1.802256 4.784294 2.502135 1.107336 19 H 4.526426 2.329839 5.956222 4.933641 2.762596 11 12 13 14 15 11 C 0.000000 12 H 2.765110 0.000000 13 H 4.665984 2.483117 0.000000 14 H 1.101963 2.475261 4.767540 0.000000 15 O 2.681513 4.809585 5.778123 3.662389 0.000000 16 O 2.640315 5.031630 6.862753 2.899019 2.697564 17 S 1.861605 4.043465 5.571259 2.455780 1.694969 18 H 3.854837 5.558219 5.927836 4.952178 2.000436 19 H 1.104984 3.561500 5.443977 1.748925 2.953073 16 17 18 19 16 O 0.000000 17 S 1.456495 0.000000 18 H 4.581660 3.594526 0.000000 19 H 2.861822 2.476180 3.842566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2004221 0.7343803 0.6075794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0900424412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713997295435E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000831767 0.000055394 0.002409198 2 6 0.000663647 -0.000127457 -0.000348419 3 6 0.001528880 -0.000365979 -0.003056474 4 6 0.000509105 -0.000610498 -0.002851829 5 6 -0.000173845 -0.000432264 -0.000893751 6 6 -0.001321645 -0.000036610 0.002024889 7 1 -0.000152272 0.000099975 -0.000066556 8 1 -0.000143510 0.000030319 0.000428997 9 1 0.000052705 -0.000008886 0.000011262 10 6 0.000814686 0.000366266 -0.001663570 11 6 -0.000367553 -0.002162204 -0.001444900 12 1 -0.000029588 -0.000038023 -0.000067052 13 1 -0.000208657 0.000034939 0.000370427 14 1 -0.000095716 -0.000197158 -0.000208484 15 8 0.004680877 0.001589006 0.002084787 16 8 -0.001052907 0.005940187 0.003014501 17 16 -0.003785446 -0.003820474 0.000514343 18 1 0.000036073 0.000005419 -0.000207259 19 1 -0.000123067 -0.000321951 -0.000050109 ------------------------------------------------------------------- Cartesian Forces: Max 0.005940187 RMS 0.001617496 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003641649 at pt 36 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 5.37740 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.068232 0.251579 -0.515947 2 6 0 -2.127027 1.195614 -0.094487 3 6 0 -0.890792 0.767910 0.399548 4 6 0 -0.617137 -0.611261 0.524523 5 6 0 -1.590369 -1.551141 0.159991 6 6 0 -2.799408 -1.115996 -0.387506 7 1 0 0.678080 1.666098 1.637455 8 1 0 -4.010123 0.581240 -0.951236 9 1 0 -2.342178 2.259305 -0.186457 10 6 0 0.267716 1.702140 0.612093 11 6 0 0.767276 -1.003779 0.872099 12 1 0 -1.393575 -2.615178 0.273710 13 1 0 -3.535672 -1.846656 -0.721021 14 1 0 0.934933 -2.092519 0.909896 15 8 0 1.291675 1.343202 -0.332593 16 8 0 3.181945 -0.537049 -0.085047 17 16 0 1.805790 -0.268638 -0.480376 18 1 0 0.048963 2.754825 0.346142 19 1 0 1.091971 -0.633910 1.861644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398105 0.000000 3 C 2.417844 1.398312 0.000000 4 C 2.799096 2.434695 1.411602 0.000000 5 C 2.427091 2.810236 2.434090 1.401228 0.000000 6 C 1.399652 2.425180 2.794882 2.418442 1.396738 7 H 4.546741 3.330106 2.191008 2.846502 4.204687 8 H 1.088720 2.158130 3.404363 3.887451 3.411316 9 H 2.160251 1.089122 2.161985 3.423655 3.899326 10 C 3.808562 2.547669 1.503364 2.478398 3.773687 11 C 4.267753 3.761464 2.472120 1.480364 2.522934 12 H 3.412672 3.898161 3.422559 2.163665 1.088042 13 H 2.159432 3.410606 3.884201 3.405206 2.155855 14 H 4.853159 4.603934 3.431586 2.179807 2.689349 15 O 4.498227 3.430160 2.372795 2.863239 4.114126 16 O 6.314453 5.584567 4.304060 3.848389 4.885018 17 S 4.901834 4.214261 3.019976 2.645333 3.686296 18 H 4.089785 2.712974 2.198596 3.435993 4.611226 19 H 4.872814 4.187548 2.834462 2.170128 3.306340 6 7 8 9 10 6 C 0.000000 7 H 4.892181 0.000000 8 H 2.159683 5.464200 0.000000 9 H 3.412058 3.577779 2.486530 0.000000 10 C 4.283496 1.105018 4.690450 2.785616 0.000000 11 C 3.784235 2.778844 5.353539 4.630007 2.763903 12 H 2.158962 4.947816 4.308584 4.987202 4.638278 13 H 1.089579 5.971395 2.484508 4.309189 5.370000 14 H 4.072119 3.836994 5.921687 5.556961 3.864363 15 O 4.773639 2.088505 5.391879 3.750398 1.438667 16 O 6.016913 3.753692 7.329849 6.192399 3.740682 17 S 4.683427 3.082230 5.896511 4.866469 2.728210 18 H 4.861555 1.802388 4.783706 2.499351 1.107578 19 H 4.520388 2.347681 5.951491 4.935463 2.774510 11 12 13 14 15 11 C 0.000000 12 H 2.761150 0.000000 13 H 4.665172 2.483685 0.000000 14 H 1.102221 2.469788 4.765149 0.000000 15 O 2.689721 4.821508 5.799081 3.670862 0.000000 16 O 2.639051 5.038125 6.873566 2.908343 2.677638 17 S 1.856915 4.038667 5.574878 2.453118 1.698288 18 H 3.862605 5.560854 5.929762 4.959789 1.999424 19 H 1.105182 3.553153 5.436542 1.748721 2.960326 16 17 18 19 16 O 0.000000 17 S 1.456754 0.000000 18 H 4.564858 3.593175 0.000000 19 H 2.857792 2.475483 3.855923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2059194 0.7349079 0.6071005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1135299282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000354 -0.000194 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721813059229E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-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 -0.000950117 0.000132715 0.002201164 2 6 0.000506197 -0.000143828 -0.000461999 3 6 0.001143147 -0.000399841 -0.002538330 4 6 0.000194910 -0.000607456 -0.002236507 5 6 -0.000438615 -0.000357974 -0.000811390 6 6 -0.001429279 0.000022220 0.001823211 7 1 -0.000132544 0.000067661 -0.000069851 8 1 -0.000135575 0.000037812 0.000396508 9 1 0.000059717 -0.000007893 -0.000035048 10 6 0.000668537 0.000088493 -0.001483772 11 6 -0.000447208 -0.001800441 -0.001251857 12 1 -0.000046080 -0.000033810 -0.000085816 13 1 -0.000200670 0.000040616 0.000327023 14 1 -0.000087338 -0.000159905 -0.000178646 15 8 0.004000265 0.000969291 0.001792037 16 8 -0.000576670 0.005168193 0.002641984 17 16 -0.002060220 -0.002742173 0.000212723 18 1 0.000039277 -0.000016212 -0.000188848 19 1 -0.000107734 -0.000257467 -0.000052586 ------------------------------------------------------------------- Cartesian Forces: Max 0.005168193 RMS 0.001325345 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004418451 at pt 72 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 5.64628 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.073052 0.252294 -0.505870 2 6 0 -2.124896 1.195088 -0.096789 3 6 0 -0.885995 0.765876 0.388335 4 6 0 -0.616608 -0.614116 0.514718 5 6 0 -1.592854 -1.552782 0.156435 6 6 0 -2.806529 -1.115673 -0.379101 7 1 0 0.671328 1.669312 1.634950 8 1 0 -4.019290 0.583843 -0.930306 9 1 0 -2.338738 2.259047 -0.189210 10 6 0 0.270430 1.702056 0.605402 11 6 0 0.765109 -1.011662 0.866157 12 1 0 -1.396650 -2.617092 0.268788 13 1 0 -3.548142 -1.844928 -0.703700 14 1 0 0.930298 -2.101066 0.900056 15 8 0 1.304898 1.345920 -0.326771 16 8 0 3.181002 -0.519812 -0.075936 17 16 0 1.803199 -0.272824 -0.480116 18 1 0 0.050993 2.753884 0.335700 19 1 0 1.086354 -0.647180 1.859018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398288 0.000000 3 C 2.417972 1.398015 0.000000 4 C 2.797568 2.433536 1.411709 0.000000 5 C 2.426507 2.810335 2.435078 1.400899 0.000000 6 C 1.399442 2.425684 2.796004 2.417898 1.396736 7 H 4.539981 3.323052 2.189862 2.850919 4.206473 8 H 1.088778 2.158032 3.404335 3.886059 3.410831 9 H 2.160220 1.089164 2.161847 3.422911 3.899469 10 C 3.809936 2.547091 1.503619 2.481877 3.777217 11 C 4.267496 3.761534 2.472670 1.480099 2.521211 12 H 3.412301 3.898295 3.423380 2.163529 1.088060 13 H 2.159441 3.411110 3.885340 3.404898 2.155999 14 H 4.851984 4.603536 3.432220 2.180005 2.686984 15 O 4.516032 3.440803 2.376518 2.870893 4.127097 16 O 6.316184 5.576188 4.290572 3.844425 4.889859 17 S 4.904512 4.210895 3.010792 2.638492 3.684653 18 H 4.089725 2.711343 2.198384 3.438192 4.613214 19 H 4.868512 4.187035 2.837216 2.169865 3.301069 6 7 8 9 10 6 C 0.000000 7 H 4.889584 0.000000 8 H 2.159391 5.455335 0.000000 9 H 3.412275 3.568731 2.485919 0.000000 10 C 4.286785 1.105333 4.691535 2.783775 0.000000 11 C 3.783925 2.790602 5.353821 4.630897 2.770734 12 H 2.159116 4.951382 4.308371 4.987387 4.641929 13 H 1.089572 5.968508 2.484404 4.309289 5.373670 14 H 4.070765 3.850050 5.920928 5.557309 3.871174 15 O 4.792287 2.086707 5.412208 3.758830 1.437325 16 O 6.024740 3.744043 7.334318 6.180810 3.724560 17 S 4.687237 3.086508 5.902367 4.863192 2.725414 18 H 4.863110 1.802544 4.783206 2.496238 1.107806 19 H 4.514776 2.364019 5.946709 4.936866 2.784995 11 12 13 14 15 11 C 0.000000 12 H 2.758161 0.000000 13 H 4.665074 2.484127 0.000000 14 H 1.102378 2.465658 4.763829 0.000000 15 O 2.696784 4.833064 5.820273 3.677926 0.000000 16 O 2.639318 5.047010 6.887045 2.918663 2.657751 17 S 1.853636 4.036766 5.581966 2.451387 1.700632 18 H 3.869197 5.563050 5.931542 4.966107 1.998377 19 H 1.105359 3.546081 5.429611 1.748641 2.966123 16 17 18 19 16 O 0.000000 17 S 1.456951 0.000000 18 H 4.547910 3.591204 0.000000 19 H 2.854439 2.474987 3.867778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127077 0.7347595 0.6062493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1144912035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728406523403E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000997708 0.000202970 0.001965431 2 6 0.000344008 -0.000140153 -0.000489657 3 6 0.000819308 -0.000416905 -0.002122693 4 6 0.000017401 -0.000588130 -0.001853251 5 6 -0.000619570 -0.000283241 -0.000679861 6 6 -0.001459757 0.000087794 0.001666083 7 1 -0.000117024 0.000041717 -0.000069482 8 1 -0.000121830 0.000042990 0.000355340 9 1 0.000057348 -0.000007451 -0.000055966 10 6 0.000495074 -0.000089624 -0.001293587 11 6 -0.000420846 -0.001474966 -0.001192435 12 1 -0.000062435 -0.000028012 -0.000083496 13 1 -0.000188709 0.000045835 0.000293963 14 1 -0.000072994 -0.000128572 -0.000165104 15 8 0.003235301 0.000544321 0.001468337 16 8 -0.000166112 0.004350679 0.002328992 17 16 -0.000679923 -0.001920158 0.000149476 18 1 0.000033944 -0.000028556 -0.000163937 19 1 -0.000095476 -0.000210540 -0.000058151 ------------------------------------------------------------------- Cartesian Forces: Max 0.004350679 RMS 0.001091131 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005358078 at pt 36 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 5.91516 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.078880 0.253464 -0.495342 2 6 0 -2.123253 1.194559 -0.099462 3 6 0 -0.881991 0.763451 0.377222 4 6 0 -0.616716 -0.617305 0.504884 5 6 0 -1.596583 -1.554320 0.153028 6 6 0 -2.814945 -1.114953 -0.369975 7 1 0 0.664281 1.671547 1.632089 8 1 0 -4.029345 0.587169 -0.908600 9 1 0 -2.335032 2.258864 -0.193192 10 6 0 0.272635 1.701179 0.598570 11 6 0 0.762815 -1.019316 0.859307 12 1 0 -1.401218 -2.618993 0.263558 13 1 0 -3.562097 -1.842649 -0.685220 14 1 0 0.925784 -2.109282 0.888995 15 8 0 1.317261 1.347624 -0.321317 16 8 0 3.181454 -0.502945 -0.066340 17 16 0 1.802764 -0.276197 -0.479837 18 1 0 0.052850 2.752196 0.325161 19 1 0 1.080449 -0.660227 1.855492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398428 0.000000 3 C 2.418217 1.397789 0.000000 4 C 2.796595 2.432641 1.411792 0.000000 5 C 2.426040 2.810243 2.435768 1.400692 0.000000 6 C 1.399265 2.425996 2.796965 2.417694 1.396775 7 H 4.533009 3.316042 2.188672 2.854889 4.207772 8 H 1.088819 2.157965 3.404446 3.885194 3.410478 9 H 2.160146 1.089211 2.161703 3.422319 3.899429 10 C 3.811190 2.546408 1.503825 2.484973 3.780311 11 C 4.267746 3.761631 2.473065 1.479977 2.520281 12 H 3.411961 3.898242 3.423951 2.163431 1.088077 13 H 2.159454 3.411453 3.886323 3.404862 2.156164 14 H 4.851421 4.603155 3.432573 2.180101 2.685510 15 O 4.533600 3.451056 2.380320 2.878163 4.139658 16 O 6.320441 5.569788 4.279263 3.842587 4.897259 17 S 4.910318 4.209681 3.003885 2.634371 3.686417 18 H 4.089574 2.709606 2.198123 3.440082 4.614796 19 H 4.864284 4.186380 2.839597 2.169413 3.296101 6 7 8 9 10 6 C 0.000000 7 H 4.886497 0.000000 8 H 2.159191 5.446200 0.000000 9 H 3.412361 3.559841 2.485370 0.000000 10 C 4.289735 1.105634 4.692505 2.781695 0.000000 11 C 3.784263 2.801365 5.354539 4.631509 2.776572 12 H 2.159195 4.954583 4.308187 4.987395 4.645202 13 H 1.089568 5.965045 2.484398 4.309314 5.376988 14 H 4.070227 3.862026 5.920769 5.557405 3.876927 15 O 4.810590 2.084971 5.432255 3.766434 1.436119 16 O 6.035192 3.734868 7.341211 6.170519 3.709650 17 S 4.694551 3.090320 5.911237 4.861075 2.722916 18 H 4.864391 1.802696 4.782658 2.492799 1.108014 19 H 4.509276 2.379133 5.941902 4.937986 2.794397 11 12 13 14 15 11 C 0.000000 12 H 2.756251 0.000000 13 H 4.665652 2.484409 0.000000 14 H 1.102482 2.462908 4.763436 0.000000 15 O 2.702533 4.844198 5.841096 3.683519 0.000000 16 O 2.640696 5.058397 6.903137 2.929340 2.639097 17 S 1.851223 4.038171 5.592646 2.450102 1.702244 18 H 3.874747 5.564870 5.933070 4.971308 1.997372 19 H 1.105541 3.539730 5.422783 1.748656 2.970866 16 17 18 19 16 O 0.000000 17 S 1.457115 0.000000 18 H 4.531819 3.589065 0.000000 19 H 2.851736 2.474465 3.878467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207586 0.7339479 0.6050106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0931179332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000437 -0.000191 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733982742962E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000990002 0.000252344 0.001726342 2 6 0.000189611 -0.000124413 -0.000455676 3 6 0.000556060 -0.000409234 -0.001785542 4 6 -0.000076293 -0.000549246 -0.001607067 5 6 -0.000722574 -0.000212276 -0.000539544 6 6 -0.001427121 0.000140066 0.001538400 7 1 -0.000103191 0.000021666 -0.000066509 8 1 -0.000105929 0.000045088 0.000310931 9 1 0.000048330 -0.000007217 -0.000058912 10 6 0.000326205 -0.000191604 -0.001110160 11 6 -0.000360591 -0.001214371 -0.001184582 12 1 -0.000074033 -0.000021815 -0.000070925 13 1 -0.000173007 0.000049913 0.000268964 14 1 -0.000059331 -0.000103661 -0.000161326 15 8 0.002489197 0.000265501 0.001132482 16 8 0.000155113 0.003541276 0.002095909 17 16 0.000387713 -0.001268962 0.000169347 18 1 0.000025457 -0.000033703 -0.000137750 19 1 -0.000085614 -0.000179351 -0.000064385 ------------------------------------------------------------------- Cartesian Forces: Max 0.003541276 RMS 0.000909507 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006368843 at pt 36 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 6.18399 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.085549 0.255061 -0.484565 2 6 0 -2.122272 1.194087 -0.102215 3 6 0 -0.878849 0.760739 0.366265 4 6 0 -0.617269 -0.620702 0.494751 5 6 0 -1.601401 -1.555695 0.149939 6 6 0 -2.824433 -1.113829 -0.360095 7 1 0 0.657050 1.672774 1.628892 8 1 0 -4.039991 0.591085 -0.886689 9 1 0 -2.331523 2.258789 -0.197618 10 6 0 0.274175 1.699673 0.591726 11 6 0 0.760551 -1.026751 0.851261 12 1 0 -1.407220 -2.620794 0.258580 13 1 0 -3.577285 -1.839865 -0.665451 14 1 0 0.921473 -2.117226 0.876115 15 8 0 1.328205 1.348486 -0.316601 16 8 0 3.183308 -0.487115 -0.056060 17 16 0 1.804572 -0.278680 -0.479440 18 1 0 0.054300 2.749976 0.314913 19 1 0 1.074297 -0.673476 1.850965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398521 0.000000 3 C 2.418501 1.397628 0.000000 4 C 2.796145 2.432048 1.411847 0.000000 5 C 2.425723 2.810016 2.436134 1.400580 0.000000 6 C 1.399120 2.426110 2.797660 2.417749 1.396849 7 H 4.525887 3.309155 2.187469 2.858355 4.208434 8 H 1.088841 2.157928 3.404628 3.884820 3.410276 9 H 2.160050 1.089256 2.161568 3.421915 3.899251 10 C 3.812224 2.545611 1.503960 2.487613 3.782908 11 C 4.268484 3.761902 2.473454 1.479987 2.520010 12 H 3.411686 3.898049 3.424257 2.163370 1.088092 13 H 2.159454 3.411621 3.887047 3.405014 2.156323 14 H 4.851332 4.602859 3.432753 2.180081 2.684687 15 O 4.550276 3.460577 2.383871 2.884590 4.151448 16 O 6.327164 5.565766 4.270435 3.842606 4.906907 17 S 4.919165 4.210872 2.999393 2.632744 3.691550 18 H 4.089305 2.707814 2.197833 3.441629 4.615991 19 H 4.860165 4.185780 2.841846 2.168754 3.291073 6 7 8 9 10 6 C 0.000000 7 H 4.882822 0.000000 8 H 2.159077 5.436947 0.000000 9 H 3.412317 3.551214 2.484938 0.000000 10 C 4.292218 1.105907 4.693262 2.779449 0.000000 11 C 3.785112 2.811202 5.355657 4.632045 2.781602 12 H 2.159211 4.957186 4.308049 4.987262 4.648066 13 H 1.089567 5.960892 2.484464 4.309263 5.379830 14 H 4.070237 3.873073 5.921026 5.557373 3.881829 15 O 4.827969 2.083400 5.451255 3.773117 1.435050 16 O 6.047988 3.726414 7.350408 6.162255 3.696583 17 S 4.705252 3.093549 5.922943 4.860601 2.720917 18 H 4.865360 1.802835 4.782037 2.489198 1.108200 19 H 4.503642 2.393387 5.937154 4.939076 2.803162 11 12 13 14 15 11 C 0.000000 12 H 2.755263 0.000000 13 H 4.666732 2.484525 0.000000 14 H 1.102565 2.461248 4.763631 0.000000 15 O 2.707007 4.854747 5.860982 3.687704 0.000000 16 O 2.642762 5.071935 6.921481 2.939746 2.622732 17 S 1.849421 4.042991 5.606806 2.449009 1.703265 18 H 3.879450 5.566362 5.934321 4.975600 1.996451 19 H 1.105734 3.533506 5.415720 1.748743 2.975087 16 17 18 19 16 O 0.000000 17 S 1.457261 0.000000 18 H 4.517418 3.587088 0.000000 19 H 2.849457 2.473854 3.888428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298651 0.7325252 0.6034000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0499020334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000481 -0.000193 -0.000003 Rot= 1.000000 -0.000023 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738740444623E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-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 -0.000946482 0.000275981 0.001507345 2 6 0.000056566 -0.000104826 -0.000384385 3 6 0.000351199 -0.000380527 -0.001505281 4 6 -0.000123097 -0.000495565 -0.001431439 5 6 -0.000760852 -0.000149676 -0.000414376 6 6 -0.001347712 0.000170574 0.001423326 7 1 -0.000089224 0.000006829 -0.000061788 8 1 -0.000090960 0.000044429 0.000268372 9 1 0.000036376 -0.000006766 -0.000051790 10 6 0.000185871 -0.000241025 -0.000947545 11 6 -0.000296364 -0.001012780 -0.001194337 12 1 -0.000079253 -0.000016032 -0.000056048 13 1 -0.000154336 0.000052221 0.000247753 14 1 -0.000048208 -0.000083594 -0.000163044 15 8 0.001836284 0.000094522 0.000803051 16 8 0.000374589 0.002794145 0.001947651 17 16 0.001155215 -0.000754133 0.000197116 18 1 0.000017087 -0.000033936 -0.000113581 19 1 -0.000076701 -0.000159841 -0.000070998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002794145 RMS 0.000777037 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007320992 at pt 36 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26878 NET REACTION COORDINATE UP TO THIS POINT = 6.45278 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092830 0.256990 -0.473717 2 6 0 -2.122046 1.193706 -0.104755 3 6 0 -0.876575 0.757893 0.355631 4 6 0 -0.618128 -0.624142 0.484290 5 6 0 -1.607040 -1.556870 0.147244 6 6 0 -2.834643 -1.112373 -0.349595 7 1 0 0.649924 1.673021 1.625361 8 1 0 -4.050923 0.595377 -0.865049 9 1 0 -2.328582 2.258827 -0.201820 10 6 0 0.275040 1.697717 0.584975 11 6 0 0.758404 -1.033957 0.841906 12 1 0 -1.414330 -2.622425 0.254136 13 1 0 -3.593224 -1.836708 -0.644637 14 1 0 0.917394 -2.124914 0.861048 15 8 0 1.337387 1.348703 -0.312989 16 8 0 3.186355 -0.472899 -0.044865 17 16 0 1.808498 -0.280226 -0.478933 18 1 0 0.055260 2.747440 0.305260 19 1 0 1.068064 -0.687226 1.845394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398568 0.000000 3 C 2.418783 1.397529 0.000000 4 C 2.796126 2.431731 1.411867 0.000000 5 C 2.425542 2.809698 2.436212 1.400545 0.000000 6 C 1.399007 2.426055 2.798083 2.417989 1.396938 7 H 4.518792 3.302554 2.186291 2.861286 4.208433 8 H 1.088847 2.157918 3.404843 3.884845 3.410201 9 H 2.159943 1.089293 2.161453 3.421682 3.898976 10 C 3.813014 2.544755 1.504023 2.489763 3.784993 11 C 4.269591 3.762399 2.473933 1.480094 2.520182 12 H 3.411475 3.897759 3.424330 2.163341 1.088104 13 H 2.159439 3.411634 3.887502 3.405288 2.156458 14 H 4.851491 4.602631 3.432834 2.179929 2.684205 15 O 4.565577 3.469159 2.386993 2.889950 4.162189 16 O 6.335994 5.564196 4.264111 3.844082 4.918183 17 S 4.930685 4.214460 2.997300 2.633362 3.699705 18 H 4.088962 2.706079 2.197532 3.442828 4.616848 19 H 4.856219 4.185426 2.844184 2.167909 3.285753 6 7 8 9 10 6 C 0.000000 7 H 4.878634 0.000000 8 H 2.159037 5.427837 0.000000 9 H 3.412173 3.543058 2.484632 0.000000 10 C 4.294200 1.106142 4.693792 2.777182 0.000000 11 C 3.786266 2.820159 5.357056 4.632631 2.785982 12 H 2.159175 4.959058 4.307952 4.987021 4.650490 13 H 1.089567 5.956122 2.484574 4.309154 5.382153 14 H 4.070464 3.883300 5.921450 5.557269 3.886045 15 O 4.843972 2.082064 5.468652 3.778891 1.434131 16 O 6.062524 3.718616 7.361529 6.156418 3.685651 17 S 4.718894 3.096050 5.937052 4.861997 2.719496 18 H 4.866058 1.802961 4.781394 2.485674 1.108360 19 H 4.497760 2.407077 5.932588 4.940397 2.811672 11 12 13 14 15 11 C 0.000000 12 H 2.754901 0.000000 13 H 4.668070 2.484496 0.000000 14 H 1.102648 2.460244 4.764013 0.000000 15 O 2.710364 4.864508 5.879435 3.690633 0.000000 16 O 2.645013 5.086862 6.941353 2.949239 2.609369 17 S 1.848087 4.050915 5.623939 2.447956 1.703788 18 H 3.883473 5.567563 5.935330 4.979157 1.995632 19 H 1.105938 3.526950 5.408250 1.748881 2.979289 16 17 18 19 16 O 0.000000 17 S 1.457404 0.000000 18 H 4.505210 3.585466 0.000000 19 H 2.847133 2.473134 3.898040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396905 0.7305992 0.6014779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9874158004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000512 -0.000198 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742867627715E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=6.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-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 -0.000883396 0.000277113 0.001323248 2 6 -0.000045989 -0.000085961 -0.000295360 3 6 0.000201209 -0.000339483 -0.001269714 4 6 -0.000144381 -0.000435188 -0.001289954 5 6 -0.000750295 -0.000099015 -0.000316332 6 6 -0.001238528 0.000180601 0.001310289 7 1 -0.000074639 -0.000003518 -0.000056150 8 1 -0.000078509 0.000041824 0.000231333 9 1 0.000024507 -0.000005926 -0.000040323 10 6 0.000085233 -0.000256815 -0.000813671 11 6 -0.000239374 -0.000858148 -0.001203000 12 1 -0.000078677 -0.000011157 -0.000043307 13 1 -0.000134529 0.000052363 0.000227211 14 1 -0.000039753 -0.000066805 -0.000166427 15 8 0.001313364 -0.000002316 0.000497873 16 8 0.000492808 0.002154496 0.001871995 17 16 0.001648605 -0.000363190 0.000203039 18 1 0.000010350 -0.000031315 -0.000093123 19 1 -0.000068007 -0.000147559 -0.000077628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154496 RMS 0.000685199 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008099765 at pt 36 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 6.72158 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100460 0.259121 -0.462904 2 6 0 -2.122556 1.193427 -0.106830 3 6 0 -0.875079 0.755065 0.345511 4 6 0 -0.619187 -0.627480 0.473630 5 6 0 -1.613161 -1.557834 0.144920 6 6 0 -2.845161 -1.110696 -0.338735 7 1 0 0.643274 1.672398 1.621482 8 1 0 -4.061867 0.599824 -0.843951 9 1 0 -2.326421 2.258964 -0.205300 10 6 0 0.275350 1.695483 0.578372 11 6 0 0.756417 -1.040906 0.831312 12 1 0 -1.422075 -2.623849 0.250239 13 1 0 -3.609328 -1.833343 -0.623305 14 1 0 0.913554 -2.132324 0.843774 15 8 0 1.344737 1.348466 -0.310752 16 8 0 3.190208 -0.460596 -0.032562 17 16 0 1.814194 -0.280880 -0.478386 18 1 0 0.055774 2.744777 0.296366 19 1 0 1.061978 -0.701581 1.838813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398575 0.000000 3 C 2.419053 1.397488 0.000000 4 C 2.796404 2.431616 1.411852 0.000000 5 C 2.425456 2.809324 2.436084 1.400569 0.000000 6 C 1.398926 2.425885 2.798299 2.418345 1.397025 7 H 4.511936 3.296406 2.185177 2.863706 4.207866 8 H 1.088842 2.157925 3.405075 3.885143 3.410207 9 H 2.159830 1.089324 2.161365 3.421572 3.898633 10 C 3.813592 2.543917 1.504027 2.491450 3.786611 11 C 4.270898 3.763089 2.474528 1.480251 2.520565 12 H 3.411315 3.897405 3.424229 2.163336 1.088115 13 H 2.159417 3.411536 3.887747 3.405630 2.156562 14 H 4.851672 4.602415 3.432854 2.179646 2.683789 15 O 4.579258 3.476743 2.389643 2.894239 4.171736 16 O 6.346313 5.564779 4.259968 3.846501 4.930292 17 S 4.944256 4.220146 2.997362 2.635869 3.710240 18 H 4.088617 2.704510 2.197239 3.443706 4.617439 19 H 4.852499 4.185431 2.846745 2.166918 3.280063 6 7 8 9 10 6 C 0.000000 7 H 4.874140 0.000000 8 H 2.159049 5.419145 0.000000 9 H 3.411964 3.535574 2.484430 0.000000 10 C 4.295731 1.106337 4.694137 2.775043 0.000000 11 C 3.787511 2.828284 5.358578 4.633313 2.789843 12 H 2.159096 4.960213 4.307879 4.986704 4.652478 13 H 1.089565 5.950960 2.484709 4.309009 5.383991 14 H 4.070625 3.892787 5.921812 5.557104 3.889710 15 O 4.858344 2.080989 5.484171 3.783851 1.433371 16 O 6.077997 3.711118 7.373970 6.152969 3.676725 17 S 4.734731 3.097708 5.952929 4.865190 2.718600 18 H 4.866564 1.803077 4.780806 2.482445 1.108494 19 H 4.491639 2.420397 5.928293 4.942112 2.820179 11 12 13 14 15 11 C 0.000000 12 H 2.754847 0.000000 13 H 4.669432 2.484362 0.000000 14 H 1.102743 2.459480 4.764259 0.000000 15 O 2.712845 4.873321 5.896131 3.692527 0.000000 16 O 2.646955 5.102234 6.961832 2.957329 2.599203 17 S 1.847116 4.061260 5.643202 2.446856 1.703896 18 H 3.886960 5.568511 5.936156 4.982124 1.994920 19 H 1.106150 3.519830 5.400371 1.749046 2.983836 16 17 18 19 16 O 0.000000 17 S 1.457557 0.000000 18 H 4.495251 3.584255 0.000000 19 H 2.844201 2.472293 3.907553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498578 0.7283226 0.5993424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9106365242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000524 -0.000204 -0.000037 Rot= 1.000000 -0.000052 -0.000113 0.000055 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) = -0.746522516598E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.52D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.91D-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 -0.000811856 0.000263859 0.001177591 2 6 -0.000116069 -0.000069146 -0.000202077 3 6 0.000098934 -0.000294838 -0.001072646 4 6 -0.000150712 -0.000375755 -0.001167230 5 6 -0.000707426 -0.000061372 -0.000248453 6 6 -0.001115414 0.000176845 0.001196342 7 1 -0.000059982 -0.000010187 -0.000050577 8 1 -0.000068576 0.000038211 0.000201386 9 1 0.000014461 -0.000004744 -0.000027750 10 6 0.000023361 -0.000252899 -0.000709893 11 6 -0.000192601 -0.000739619 -0.001199656 12 1 -0.000074060 -0.000007412 -0.000034393 13 1 -0.000115644 0.000050411 0.000206227 14 1 -0.000033542 -0.000052454 -0.000168571 15 8 0.000920762 -0.000054681 0.000229814 16 8 0.000524276 0.001646144 0.001843602 17 16 0.001918021 -0.000085893 0.000186565 18 1 0.000005631 -0.000027509 -0.000076842 19 1 -0.000059563 -0.000138961 -0.000083439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918021 RMS 0.000621382 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008691302 at pt 36 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 6.99046 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.108197 0.261347 -0.452157 2 6 0 -2.123689 1.193246 -0.108259 3 6 0 -0.874204 0.752363 0.336039 4 6 0 -0.620358 -0.630623 0.462936 5 6 0 -1.619445 -1.558608 0.142855 6 6 0 -2.855616 -1.108903 -0.327806 7 1 0 0.637426 1.671078 1.617237 8 1 0 -4.072620 0.604264 -0.823438 9 1 0 -2.325077 2.259184 -0.207736 10 6 0 0.275296 1.693111 0.571911 11 6 0 0.754601 -1.047588 0.819682 12 1 0 -1.429994 -2.625068 0.246710 13 1 0 -3.625085 -1.829909 -0.602044 14 1 0 0.909941 -2.139437 0.824567 15 8 0 1.350402 1.347921 -0.310021 16 8 0 3.194424 -0.450160 -0.019055 17 16 0 1.821192 -0.280783 -0.477873 18 1 0 0.055963 2.742123 0.288235 19 1 0 1.056225 -0.716489 1.831337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398556 0.000000 3 C 2.419313 1.397495 0.000000 4 C 2.796846 2.431617 1.411804 0.000000 5 C 2.425420 2.808918 2.435834 1.400636 0.000000 6 C 1.398873 2.425656 2.798391 2.418760 1.397096 7 H 4.505488 3.290808 2.184154 2.865704 4.206916 8 H 1.088831 2.157942 3.405317 3.885591 3.410250 9 H 2.159715 1.089347 2.161304 3.421528 3.898252 10 C 3.814012 2.543152 1.503992 2.492752 3.787850 11 C 4.272247 3.763902 2.475225 1.480419 2.520977 12 H 3.411184 3.897016 3.424021 2.163348 1.088124 13 H 2.159396 3.411375 3.887862 3.406002 2.156634 14 H 4.851723 4.602156 3.432832 2.179245 2.683260 15 O 4.591291 3.483380 2.391852 2.897584 4.180071 16 O 6.357425 5.566962 4.257450 3.849343 4.942489 17 S 4.959178 4.227465 2.999167 2.639825 3.722381 18 H 4.088318 2.703167 2.196962 3.444321 4.617837 19 H 4.849013 4.185806 2.849561 2.165831 3.274041 6 7 8 9 10 6 C 0.000000 7 H 4.869582 0.000000 8 H 2.159095 5.411055 0.000000 9 H 3.411729 3.528856 2.484301 0.000000 10 C 4.296904 1.106495 4.694354 2.773127 0.000000 11 C 3.788687 2.835660 5.360086 4.634085 2.793305 12 H 2.158987 4.960790 4.307816 4.986342 4.654077 13 H 1.089559 5.945681 2.484855 4.308849 5.385426 14 H 4.070551 3.901616 5.921970 5.556874 3.892946 15 O 4.871025 2.080165 5.497799 3.788141 1.432763 16 O 6.093624 3.703423 7.387068 6.151507 3.669354 17 S 4.751930 3.098475 5.969903 4.869903 2.718105 18 H 4.866950 1.803187 4.780320 2.479632 1.108605 19 H 4.485353 2.433456 5.924295 4.944255 2.828812 11 12 13 14 15 11 C 0.000000 12 H 2.754848 0.000000 13 H 4.670650 2.484167 0.000000 14 H 1.102854 2.458668 4.764188 0.000000 15 O 2.714714 4.881106 5.910952 3.693638 0.000000 16 O 2.648233 5.117235 6.982069 2.963817 2.591945 17 S 1.846417 4.073193 5.663669 2.445674 1.703671 18 H 3.890044 5.569249 5.936850 4.984632 1.994312 19 H 1.106368 3.512122 5.392190 1.749218 2.988936 16 17 18 19 16 O 0.000000 17 S 1.457727 0.000000 18 H 4.487208 3.583422 0.000000 19 H 2.840206 2.471328 3.917101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600509 0.7258559 0.5971012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8257101992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 -0.000117 0.000055 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) = -0.749821650789E-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=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.97D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000738634 0.000244806 0.001065611 2 6 -0.000157991 -0.000054280 -0.000112636 3 6 0.000033922 -0.000252602 -0.000908900 4 6 -0.000147546 -0.000322019 -0.001058198 5 6 -0.000647293 -0.000035218 -0.000207846 6 6 -0.000990623 0.000166500 0.001083170 7 1 -0.000046092 -0.000014035 -0.000045887 8 1 -0.000060390 0.000034376 0.000178250 9 1 0.000006818 -0.000003393 -0.000015610 10 6 -0.000007976 -0.000238878 -0.000632445 11 6 -0.000155555 -0.000648359 -0.001179965 12 1 -0.000067316 -0.000004751 -0.000029330 13 1 -0.000098925 0.000046944 0.000185092 14 1 -0.000029035 -0.000040310 -0.000168064 15 8 0.000635906 -0.000084792 0.000003850 16 8 0.000493481 0.001268031 0.001834942 17 16 0.002026293 0.000093498 0.000160038 18 1 0.000002721 -0.000023634 -0.000064435 19 1 -0.000051765 -0.000131882 -0.000087638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026293 RMS 0.000574061 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 23 Maximum DWI gradient std dev = 0.009179832 at pt 36 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 7.25944 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.115861 0.263605 -0.441446 2 6 0 -2.125296 1.193160 -0.108936 3 6 0 -0.873775 0.749840 0.327271 4 6 0 -0.621574 -0.633536 0.452339 5 6 0 -1.625648 -1.559223 0.140899 6 6 0 -2.865749 -1.107062 -0.317047 7 1 0 0.632592 1.669251 1.612603 8 1 0 -4.083059 0.608622 -0.803404 9 1 0 -2.324473 2.259481 -0.208950 10 6 0 0.275068 1.690698 0.565547 11 6 0 0.752944 -1.054024 0.807274 12 1 0 -1.437741 -2.626107 0.243280 13 1 0 -3.640154 -1.826485 -0.581331 14 1 0 0.906527 -2.146253 0.803849 15 8 0 1.354620 1.347143 -0.310806 16 8 0 3.198627 -0.441294 -0.004356 17 16 0 1.829049 -0.280128 -0.477434 18 1 0 0.055965 2.739551 0.280753 19 1 0 1.050902 -0.731834 1.823126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398519 0.000000 3 C 2.419567 1.397539 0.000000 4 C 2.797353 2.431672 1.411728 0.000000 5 C 2.425399 2.808501 2.435533 1.400734 0.000000 6 C 1.398842 2.425408 2.798427 2.419195 1.397145 7 H 4.499540 3.285773 2.183239 2.867398 4.205782 8 H 1.088817 2.157964 3.405565 3.886094 3.410297 9 H 2.159600 1.089365 2.161267 3.421508 3.897852 10 C 3.814319 2.542482 1.503937 2.493761 3.788803 11 C 4.273534 3.764776 2.475993 1.480570 2.521305 12 H 3.411066 3.896612 3.423760 2.163371 1.088133 13 H 2.159381 3.411189 3.887913 3.406381 2.156683 14 H 4.851575 4.601826 3.432777 2.178753 2.682539 15 O 4.601774 3.489165 2.393670 2.900141 4.187242 16 O 6.368728 5.570147 4.255965 3.852202 4.954240 17 S 4.974844 4.235943 3.002273 2.644792 3.735418 18 H 4.088076 2.702051 2.196708 3.444737 4.618099 19 H 4.845730 4.186489 2.852599 2.164693 3.267779 6 7 8 9 10 6 C 0.000000 7 H 4.865167 0.000000 8 H 2.159157 5.403646 0.000000 9 H 3.411492 3.522877 2.484217 0.000000 10 C 4.297809 1.106621 4.694485 2.771457 0.000000 11 C 3.789702 2.842405 5.361492 4.634924 2.796479 12 H 2.158858 4.960990 4.307752 4.985958 4.655360 13 H 1.089550 5.940529 2.485001 4.308689 5.386546 14 H 4.070183 3.909884 5.921872 5.556584 3.895860 15 O 4.882077 2.079562 5.509666 3.791895 1.432291 16 O 6.108820 3.695063 7.400254 6.151479 3.662974 17 S 4.769766 3.098361 5.987416 4.875802 2.717871 18 H 4.867259 1.803293 4.779935 2.477250 1.108695 19 H 4.478983 2.446326 5.920560 4.946762 2.837619 11 12 13 14 15 11 C 0.000000 12 H 2.754747 0.000000 13 H 4.671641 2.483949 0.000000 14 H 1.102980 2.457660 4.763747 0.000000 15 O 2.716196 4.887843 5.923924 3.694192 0.000000 16 O 2.648688 5.131339 7.001471 2.968805 2.587041 17 S 1.845912 4.085947 5.684558 2.444413 1.703190 18 H 3.892841 5.569816 5.937439 4.986799 1.993802 19 H 1.106590 3.503931 5.383835 1.749387 2.994671 16 17 18 19 16 O 0.000000 17 S 1.457917 0.000000 18 H 4.480556 3.582894 0.000000 19 H 2.834930 2.470249 3.926745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700627 0.7233312 0.5948454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7382939912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 -0.000119 0.000053 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) = -0.752843041519E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667713 0.000225691 0.000979246 2 6 -0.000178717 -0.000040907 -0.000031095 3 6 -0.000004977 -0.000215553 -0.000772828 4 6 -0.000138537 -0.000275888 -0.000961097 5 6 -0.000581224 -0.000017638 -0.000188596 6 6 -0.000872017 0.000154686 0.000973549 7 1 -0.000033556 -0.000015880 -0.000042396 8 1 -0.000053254 0.000030811 0.000160637 9 1 0.000001442 -0.000002057 -0.000004526 10 6 -0.000018739 -0.000220894 -0.000575244 11 6 -0.000126609 -0.000577303 -0.001144545 12 1 -0.000059922 -0.000002942 -0.000027364 13 1 -0.000084677 0.000042752 0.000164538 14 1 -0.000025753 -0.000030304 -0.000164757 15 8 0.000430243 -0.000106283 -0.000181624 16 8 0.000426540 0.001001976 0.001825681 17 16 0.002031226 0.000195271 0.000135538 18 1 0.000001204 -0.000020240 -0.000055219 19 1 -0.000044961 -0.000125299 -0.000089898 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031226 RMS 0.000535744 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009660842 at pt 36 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 7.52850 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123333 0.265874 -0.430728 2 6 0 -2.127234 1.193171 -0.108813 3 6 0 -0.873641 0.747511 0.319210 4 6 0 -0.622783 -0.636224 0.441916 5 6 0 -1.631617 -1.559708 0.138903 6 6 0 -2.875408 -1.105204 -0.306630 7 1 0 0.628878 1.667088 1.607564 8 1 0 -4.093122 0.612889 -0.783688 9 1 0 -2.324481 2.259861 -0.208860 10 6 0 0.274813 1.688300 0.559224 11 6 0 0.751426 -1.060250 0.794338 12 1 0 -1.445112 -2.627000 0.239679 13 1 0 -3.654360 -1.823100 -0.561492 14 1 0 0.903273 -2.152796 0.782053 15 8 0 1.357629 1.346147 -0.313053 16 8 0 3.202561 -0.433593 0.011439 17 16 0 1.837416 -0.279114 -0.477069 18 1 0 0.055896 2.737087 0.273764 19 1 0 1.046017 -0.747490 1.814358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398471 0.000000 3 C 2.419813 1.397609 0.000000 4 C 2.797863 2.431740 1.411634 0.000000 5 C 2.425376 2.808085 2.435221 1.400852 0.000000 6 C 1.398829 2.425164 2.798446 2.419624 1.397172 7 H 4.494121 3.281265 2.182439 2.868908 4.204642 8 H 1.088802 2.157985 3.405814 3.886598 3.410332 9 H 2.159485 1.089378 2.161249 3.421490 3.897449 10 C 3.814537 2.541900 1.503874 2.494564 3.789552 11 C 4.274711 3.765670 2.476810 1.480692 2.521497 12 H 3.410952 3.896208 3.423482 2.163403 1.088141 13 H 2.159376 3.411000 3.887940 3.406752 2.156715 14 H 4.851223 4.601425 3.432700 2.178195 2.681616 15 O 4.610842 3.494194 2.395139 2.902035 4.193311 16 O 6.379789 5.573826 4.255016 3.854819 4.965245 17 S 4.990811 4.245196 3.006302 2.650404 3.748804 18 H 4.087872 2.701129 2.196478 3.445011 4.618261 19 H 4.842603 4.187395 2.855798 2.163532 3.261376 6 7 8 9 10 6 C 0.000000 7 H 4.861045 0.000000 8 H 2.159226 5.396916 0.000000 9 H 3.411267 3.517542 2.484157 0.000000 10 C 4.298518 1.106720 4.694547 2.770011 0.000000 11 C 3.790525 2.848635 5.362761 4.635811 2.799458 12 H 2.158718 4.961021 4.307682 4.985568 4.656400 13 H 1.089539 5.935684 2.485141 4.308538 5.387424 14 H 4.069535 3.917687 5.921531 5.556244 3.898543 15 O 4.891602 2.079146 5.519951 3.795216 1.431931 16 O 6.123230 3.685691 7.413120 6.152351 3.657077 17 S 4.787712 3.097412 6.005079 4.882593 2.717784 18 H 4.867504 1.803393 4.779620 2.475250 1.108767 19 H 4.472597 2.459056 5.917029 4.949528 2.846611 11 12 13 14 15 11 C 0.000000 12 H 2.754474 0.000000 13 H 4.672383 2.483729 0.000000 14 H 1.103116 2.456410 4.762965 0.000000 15 O 2.717451 4.893543 5.935141 3.694360 0.000000 16 O 2.648338 5.144316 7.019712 2.972580 2.583901 17 S 1.845541 4.098937 5.705316 2.443091 1.702519 18 H 3.895449 5.570243 5.937925 4.988723 1.993383 19 H 1.106816 3.495410 5.375421 1.749546 3.001049 16 17 18 19 16 O 0.000000 17 S 1.458124 0.000000 18 H 4.474765 3.582601 0.000000 19 H 2.828379 2.469073 3.936502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2797841 0.7208392 0.5926395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6526315902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 -0.000121 0.000051 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) = -0.755637393403E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-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=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.19D-08 Max=8.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-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 -0.000601310 0.000209158 0.000910780 2 6 -0.000185049 -0.000028726 0.000040971 3 6 -0.000026975 -0.000184300 -0.000658923 4 6 -0.000126462 -0.000237266 -0.000874674 5 6 -0.000516397 -0.000005818 -0.000184199 6 6 -0.000763635 0.000144046 0.000869668 7 1 -0.000022606 -0.000016417 -0.000040014 8 1 -0.000046789 0.000027716 0.000147067 9 1 -0.000002084 -0.000000855 0.000005301 10 6 -0.000017269 -0.000202535 -0.000532271 11 6 -0.000104013 -0.000520970 -0.001096702 12 1 -0.000052779 -0.000001691 -0.000027544 13 1 -0.000072711 0.000038460 0.000145158 14 1 -0.000023318 -0.000022255 -0.000159163 15 8 0.000279581 -0.000125979 -0.000331439 16 8 0.000344331 0.000823422 0.001805266 17 16 0.001976115 0.000240340 0.000119514 18 1 0.000000649 -0.000017481 -0.000048434 19 1 -0.000039278 -0.000118851 -0.000090360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976115 RMS 0.000502556 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010194398 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 7.79760 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130548 0.268161 -0.419962 2 6 0 -2.129388 1.193282 -0.107877 3 6 0 -0.873692 0.745366 0.311835 4 6 0 -0.623954 -0.638709 0.431709 5 6 0 -1.637271 -1.560088 0.136742 6 6 0 -2.884524 -1.103333 -0.296669 7 1 0 0.626314 1.664722 1.602113 8 1 0 -4.102783 0.617093 -0.764149 9 1 0 -2.324965 2.260335 -0.207444 10 6 0 0.274632 1.685942 0.552891 11 6 0 0.750026 -1.066305 0.781088 12 1 0 -1.452006 -2.627774 0.235686 13 1 0 -3.667638 -1.819752 -0.542729 14 1 0 0.900138 -2.159092 0.759561 15 8 0 1.359625 1.344917 -0.316676 16 8 0 3.206077 -0.426657 0.028184 17 16 0 1.846048 -0.277914 -0.476752 18 1 0 0.055843 2.734729 0.267118 19 1 0 1.041534 -0.763351 1.805194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398416 0.000000 3 C 2.420052 1.397698 0.000000 4 C 2.798351 2.431805 1.411525 0.000000 5 C 2.425343 2.807679 2.434919 1.400984 0.000000 6 C 1.398830 2.424936 2.798466 2.420038 1.397179 7 H 4.489229 3.277226 2.181754 2.870332 4.203632 8 H 1.088788 2.158003 3.406057 3.887076 3.410347 9 H 2.159371 1.089388 2.161244 3.421463 3.897053 10 C 3.814681 2.541385 1.503807 2.495224 3.790153 11 C 4.275766 3.766566 2.477663 1.480786 2.521546 12 H 3.410838 3.895812 3.423204 2.163441 1.088149 13 H 2.159379 3.410819 3.887962 3.407111 2.156733 14 H 4.850697 4.600966 3.432610 2.177593 2.680514 15 O 4.618628 3.498543 2.396287 2.903350 4.198337 16 O 6.390339 5.577625 4.254247 3.857064 4.975387 17 S 5.006789 4.254948 3.010973 2.656386 3.762162 18 H 4.087679 2.700354 2.196269 3.445184 4.618342 19 H 4.839587 4.188436 2.859098 2.162371 3.254922 6 7 8 9 10 6 C 0.000000 7 H 4.857312 0.000000 8 H 2.159296 5.390833 0.000000 9 H 3.411060 3.512734 2.484110 0.000000 10 C 4.299078 1.106796 4.694549 2.768744 0.000000 11 C 3.791159 2.854452 5.363893 4.636735 2.802309 12 H 2.158571 4.961055 4.307604 4.985182 4.657257 13 H 1.089527 5.931267 2.485274 4.308398 5.388113 14 H 4.068650 3.925102 5.920989 5.555873 3.901059 15 O 4.899707 2.078887 5.528821 3.798174 1.431661 16 O 6.136680 3.675091 7.425405 6.153689 3.651269 17 S 4.805420 3.095684 6.022643 4.890050 2.717764 18 H 4.867682 1.803486 4.779337 2.473561 1.108823 19 H 4.466245 2.471677 5.913641 4.952444 2.855773 11 12 13 14 15 11 C 0.000000 12 H 2.754015 0.000000 13 H 4.672894 2.483517 0.000000 14 H 1.103259 2.454932 4.761900 0.000000 15 O 2.718583 4.898230 5.944712 3.694252 0.000000 16 O 2.647301 5.156134 7.036662 2.975500 2.582013 17 S 1.845261 4.111761 5.725588 2.441731 1.701709 18 H 3.897937 5.570551 5.938304 4.990473 1.993048 19 H 1.107046 3.486714 5.367032 1.749696 3.008041 16 17 18 19 16 O 0.000000 17 S 1.458343 0.000000 18 H 4.469388 3.582484 0.000000 19 H 2.820704 2.467826 3.946369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891697 0.7184345 0.5905237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5714694908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 -0.000121 0.000050 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) = -0.758238872056E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.58D-08 Max=9.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.33D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.81D-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 -0.000540429 0.000195716 0.000854290 2 6 -0.000182250 -0.000017614 0.000103322 3 6 -0.000038581 -0.000158395 -0.000562659 4 6 -0.000113259 -0.000205191 -0.000797661 5 6 -0.000456575 0.000002339 -0.000188927 6 6 -0.000666980 0.000135481 0.000772913 7 1 -0.000013242 -0.000016170 -0.000038491 8 1 -0.000040859 0.000025101 0.000136287 9 1 -0.000004215 0.000000144 0.000013846 10 6 -0.000009293 -0.000185611 -0.000498796 11 6 -0.000086238 -0.000475298 -0.001040589 12 1 -0.000046328 -0.000000763 -0.000029018 13 1 -0.000062700 0.000034428 0.000127282 14 1 -0.000021453 -0.000015872 -0.000151995 15 8 0.000166713 -0.000146355 -0.000450968 16 8 0.000260183 0.000708627 0.001770698 17 16 0.001889448 0.000247222 0.000113244 18 1 0.000000716 -0.000015321 -0.000043396 19 1 -0.000034659 -0.000112467 -0.000089382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889448 RMS 0.000472764 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010795052 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 8.06674 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.137469 0.270479 -0.409125 2 6 0 -2.131668 1.193498 -0.106140 3 6 0 -0.873849 0.743387 0.305114 4 6 0 -0.625067 -0.641018 0.421740 5 6 0 -1.642577 -1.560376 0.134328 6 6 0 -2.893076 -1.101443 -0.287233 7 1 0 0.624886 1.662249 1.596254 8 1 0 -4.112032 0.621268 -0.744688 9 1 0 -2.325809 2.260913 -0.204715 10 6 0 0.274589 1.683629 0.546514 11 6 0 0.748726 -1.072226 0.767698 12 1 0 -1.458397 -2.628454 0.231141 13 1 0 -3.679989 -1.816425 -0.525160 14 1 0 0.897085 -2.165172 0.736681 15 8 0 1.360758 1.343421 -0.321578 16 8 0 3.209104 -0.420146 0.045719 17 16 0 1.854784 -0.276663 -0.476447 18 1 0 0.055868 2.732462 0.260691 19 1 0 1.037393 -0.779326 1.795774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398356 0.000000 3 C 2.420280 1.397798 0.000000 4 C 2.798808 2.431862 1.411408 0.000000 5 C 2.425299 2.807287 2.434632 1.401125 0.000000 6 C 1.398841 2.424724 2.798490 2.420433 1.397170 7 H 4.484851 3.273601 2.181183 2.871742 4.202847 8 H 1.088774 2.158016 3.406292 3.887525 3.410345 9 H 2.159260 1.089396 2.161249 3.421428 3.896666 10 C 3.814758 2.540917 1.503742 2.495783 3.790645 11 C 4.276714 3.767462 2.478545 1.480856 2.521462 12 H 3.410724 3.895429 3.422934 2.163485 1.088156 13 H 2.159389 3.410647 3.887983 3.407454 2.156742 14 H 4.850041 4.600473 3.432517 2.176966 2.679270 15 O 4.625247 3.502275 2.397134 2.904139 4.202369 16 O 6.400221 5.581286 4.253422 3.858891 4.984654 17 S 5.022597 4.265009 3.016087 2.662547 3.775248 18 H 4.087470 2.699683 2.196080 3.445283 4.618348 19 H 4.836647 4.189542 2.862442 2.161221 3.248489 6 7 8 9 10 6 C 0.000000 7 H 4.854026 0.000000 8 H 2.159364 5.385355 0.000000 9 H 3.410871 3.508345 2.484070 0.000000 10 C 4.299519 1.106852 4.694492 2.767611 0.000000 11 C 3.791629 2.859929 5.364905 4.637690 2.805079 12 H 2.158420 4.961222 4.307519 4.984805 4.657978 13 H 1.089514 5.927353 2.485398 4.308269 5.388650 14 H 4.067584 3.932188 5.920301 5.555493 3.903451 15 O 4.906490 2.078760 5.536421 3.800819 1.431464 16 O 6.149115 3.663156 7.436956 6.155164 3.645277 17 S 4.822680 3.093238 6.039961 4.898009 2.717759 18 H 4.867784 1.803570 4.779050 2.472114 1.108866 19 H 4.459963 2.484202 5.910347 4.955415 2.865078 11 12 13 14 15 11 C 0.000000 12 H 2.753384 0.000000 13 H 4.673202 2.483314 0.000000 14 H 1.103405 2.453263 4.760617 0.000000 15 O 2.719643 4.901930 5.952747 3.693931 0.000000 16 O 2.645737 5.166872 7.052311 2.977914 2.580980 17 S 1.845042 4.124168 5.745167 2.440354 1.700800 18 H 3.900354 5.570753 5.938566 4.992096 1.992789 19 H 1.107276 3.477976 5.358731 1.749838 3.015593 16 17 18 19 16 O 0.000000 17 S 1.458570 0.000000 18 H 4.464083 3.582499 0.000000 19 H 2.812122 2.466533 3.956327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982081 0.7161454 0.5885206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4963837179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 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) = -0.760672276325E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-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 -0.000485308 0.000184836 0.000805712 2 6 -0.000173922 -0.000007627 0.000156277 3 6 -0.000043886 -0.000137024 -0.000480628 4 6 -0.000100166 -0.000178515 -0.000728883 5 6 -0.000403216 0.000008156 -0.000198309 6 6 -0.000582056 0.000128984 0.000684012 7 1 -0.000005356 -0.000015499 -0.000037586 8 1 -0.000035413 0.000022882 0.000127384 9 1 -0.000005335 0.000000917 0.000021161 10 6 0.000001642 -0.000170778 -0.000471550 11 6 -0.000072027 -0.000437388 -0.000980135 12 1 -0.000040727 0.000000018 -0.000031098 13 1 -0.000054336 0.000030799 0.000111050 14 1 -0.000019969 -0.000010851 -0.000143932 15 8 0.000080497 -0.000167540 -0.000544792 16 8 0.000181023 0.000637897 0.001723278 17 16 0.001788340 0.000230600 0.000114980 18 1 0.000001150 -0.000013665 -0.000039586 19 1 -0.000030934 -0.000106204 -0.000087357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788340 RMS 0.000445633 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011445093 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 8.33590 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.144080 0.272843 -0.398211 2 6 0 -2.134009 1.193818 -0.103631 3 6 0 -0.874061 0.741553 0.299015 4 6 0 -0.626111 -0.643178 0.412019 5 6 0 -1.647529 -1.560584 0.131607 6 6 0 -2.901071 -1.099524 -0.278363 7 1 0 0.624549 1.659734 1.590005 8 1 0 -4.120869 0.625447 -0.725248 9 1 0 -2.326910 2.261601 -0.200714 10 6 0 0.274720 1.681360 0.540073 11 6 0 0.747508 -1.078040 0.754298 12 1 0 -1.464295 -2.629053 0.225949 13 1 0 -3.691447 -1.813106 -0.508839 14 1 0 0.894088 -2.171056 0.713649 15 8 0 1.361146 1.341628 -0.327656 16 8 0 3.211611 -0.413795 0.063883 17 16 0 1.863515 -0.275460 -0.476121 18 1 0 0.056015 2.730267 0.254393 19 1 0 1.033537 -0.795346 1.786211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398291 0.000000 3 C 2.420496 1.397904 0.000000 4 C 2.799238 2.431914 1.411286 0.000000 5 C 2.425247 2.806908 2.434361 1.401271 0.000000 6 C 1.398859 2.424528 2.798517 2.420810 1.397147 7 H 4.480963 3.270339 2.180721 2.873187 4.202346 8 H 1.088761 2.158024 3.406517 3.887945 3.410329 9 H 2.159151 1.089402 2.161261 3.421388 3.896293 10 C 3.814773 2.540478 1.503677 2.496271 3.791054 11 C 4.277571 3.768358 2.479453 1.480908 2.521268 12 H 3.410608 3.895059 3.422674 2.163533 1.088164 13 H 2.159405 3.410484 3.888004 3.407784 2.156742 14 H 4.849296 4.599967 3.432428 2.176327 2.677922 15 O 4.630804 3.505445 2.397698 2.904439 4.205459 16 O 6.409353 5.584634 4.252391 3.860301 4.993091 17 S 5.038126 4.275246 3.021502 2.668754 3.787916 18 H 4.087227 2.699084 2.195908 3.445326 4.618283 19 H 4.833757 4.190659 2.865788 2.160090 3.242132 6 7 8 9 10 6 C 0.000000 7 H 4.851216 0.000000 8 H 2.159430 5.380441 0.000000 9 H 3.410697 3.504287 2.484034 0.000000 10 C 4.299861 1.106889 4.694379 2.766573 0.000000 11 C 3.791962 2.865124 5.365820 4.638674 2.807794 12 H 2.158267 4.961614 4.307427 4.984440 4.658595 13 H 1.089501 5.923984 2.485514 4.308148 5.389062 14 H 4.066387 3.938985 5.919514 5.555118 3.905746 15 O 4.912042 2.078747 5.542877 3.803186 1.431325 16 O 6.160539 3.649858 7.447685 6.156539 3.638923 17 S 4.839367 3.090128 6.056943 4.906342 2.717732 18 H 4.867800 1.803644 4.778736 2.470850 1.108897 19 H 4.453777 2.496635 5.907113 4.958367 2.874496 11 12 13 14 15 11 C 0.000000 12 H 2.752610 0.000000 13 H 4.673345 2.483120 0.000000 14 H 1.103549 2.451445 4.759174 0.000000 15 O 2.720657 4.904682 5.959352 3.693428 0.000000 16 O 2.643804 5.176652 7.066703 2.980113 2.580511 17 S 1.844868 4.136015 5.763942 2.438980 1.699821 18 H 3.902726 5.570858 5.938705 4.993621 1.992603 19 H 1.107508 3.469303 5.350566 1.749975 3.023643 16 17 18 19 16 O 0.000000 17 S 1.458802 0.000000 18 H 4.458611 3.582611 0.000000 19 H 2.802856 2.465216 3.966353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069015 0.7139848 0.5866417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4281598353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 -0.000121 0.000048 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) = -0.762956973008E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-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 -0.000435673 0.000175726 0.000762465 2 6 -0.000162406 0.000001128 0.000200340 3 6 -0.000045337 -0.000119405 -0.000410430 4 6 -0.000087808 -0.000156200 -0.000667323 5 6 -0.000356553 0.000012436 -0.000209191 6 6 -0.000508127 0.000124106 0.000603368 7 1 0.000001181 -0.000014616 -0.000037108 8 1 -0.000030446 0.000020960 0.000119743 9 1 -0.000005735 0.000001441 0.000027300 10 6 0.000013488 -0.000158063 -0.000448429 11 6 -0.000060467 -0.000405256 -0.000918525 12 1 -0.000035965 0.000000741 -0.000033311 13 1 -0.000047339 0.000027618 0.000096500 14 1 -0.000018733 -0.000006904 -0.000135514 15 8 0.000013903 -0.000188646 -0.000616584 16 8 0.000109542 0.000596061 0.001665884 17 16 0.001682615 0.000201412 0.000122096 18 1 0.000001782 -0.000012407 -0.000036632 19 1 -0.000027923 -0.000100135 -0.000084648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682615 RMS 0.000420805 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012125233 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.60507 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.150373 0.275260 -0.387227 2 6 0 -2.136358 1.194241 -0.100391 3 6 0 -0.874289 0.739844 0.293500 4 6 0 -0.627081 -0.645210 0.402553 5 6 0 -1.652140 -1.560719 0.128552 6 6 0 -2.908531 -1.097569 -0.270075 7 1 0 0.625239 1.657226 1.583386 8 1 0 -4.129294 0.629650 -0.705807 9 1 0 -2.328186 2.262399 -0.195506 10 6 0 0.275045 1.679128 0.533559 11 6 0 0.746362 -1.083768 0.740985 12 1 0 -1.469734 -2.629582 0.220073 13 1 0 -3.702064 -1.809782 -0.493777 14 1 0 0.891128 -2.176765 0.690637 15 8 0 1.360891 1.339519 -0.334795 16 8 0 3.213594 -0.407416 0.082530 17 16 0 1.872172 -0.274369 -0.475749 18 1 0 0.056309 2.728125 0.248154 19 1 0 1.029915 -0.811355 1.776588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398222 0.000000 3 C 2.420699 1.398015 0.000000 4 C 2.799646 2.431964 1.411162 0.000000 5 C 2.425190 2.806544 2.434102 1.401421 0.000000 6 C 1.398883 2.424343 2.798543 2.421171 1.397114 7 H 4.477543 3.267397 2.180363 2.874697 4.202163 8 H 1.088748 2.158028 3.406731 3.888345 3.410303 9 H 2.159044 1.089406 2.161276 3.421348 3.895932 10 C 3.814732 2.540054 1.503613 2.496706 3.791396 11 C 4.278359 3.769259 2.480386 1.480950 2.520986 12 H 3.410494 3.894703 3.422424 2.163585 1.088171 13 H 2.159425 3.410328 3.888021 3.408101 2.156736 14 H 4.848499 4.599465 3.432350 2.175687 2.676503 15 O 4.635396 3.508105 2.397998 2.904283 4.207663 16 O 6.417693 5.587553 4.251059 3.861314 5.000760 17 S 5.053304 4.285560 3.027115 2.674921 3.800086 18 H 4.086938 2.698531 2.195753 3.445323 4.618148 19 H 4.830904 4.191748 2.869105 2.158984 3.235891 6 7 8 9 10 6 C 0.000000 7 H 4.848891 0.000000 8 H 2.159494 5.376049 0.000000 9 H 3.410535 3.500488 2.484003 0.000000 10 C 4.300120 1.106911 4.694213 2.765602 0.000000 11 C 3.792186 2.870080 5.366659 4.639686 2.810473 12 H 2.158111 4.962284 4.307332 4.984087 4.659132 13 H 1.089488 5.921174 2.485620 4.308035 5.389370 14 H 4.065100 3.945527 5.918671 5.554764 3.907958 15 O 4.916457 2.078831 5.548305 3.805311 1.431235 16 O 6.170985 3.635230 7.457546 6.157641 3.632101 17 S 4.855418 3.086412 6.073531 4.914950 2.717659 18 H 4.867728 1.803706 4.778380 2.469726 1.108917 19 H 4.447707 2.508980 5.903915 4.961246 2.884000 11 12 13 14 15 11 C 0.000000 12 H 2.751722 0.000000 13 H 4.673353 2.482932 0.000000 14 H 1.103692 2.449520 4.757618 0.000000 15 O 2.721629 4.906535 5.964636 3.692755 0.000000 16 O 2.641638 5.185606 7.079907 2.982321 2.580397 17 S 1.844726 4.147232 5.781861 2.437624 1.698797 18 H 3.905071 5.570873 5.938723 4.995064 1.992483 19 H 1.107739 3.460771 5.342568 1.750112 3.032119 16 17 18 19 16 O 0.000000 17 S 1.459037 0.000000 18 H 4.452808 3.582788 0.000000 19 H 2.793109 2.463894 3.976423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152562 0.7119566 0.5848915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3670804631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 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) = -0.765108766662E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-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 -0.000391066 0.000167651 0.000722962 2 6 -0.000149167 0.000008523 0.000236042 3 6 -0.000044362 -0.000104855 -0.000350362 4 6 -0.000076500 -0.000137425 -0.000612119 5 6 -0.000316173 0.000015648 -0.000219487 6 6 -0.000444133 0.000120332 0.000531087 7 1 0.000006498 -0.000013640 -0.000036914 8 1 -0.000025943 0.000019248 0.000112970 9 1 -0.000005631 0.000001718 0.000032326 10 6 0.000025067 -0.000147188 -0.000428147 11 6 -0.000050863 -0.000377539 -0.000858112 12 1 -0.000031960 0.000001452 -0.000035346 13 1 -0.000041467 0.000024872 0.000083610 14 1 -0.000017659 -0.000003785 -0.000127140 15 8 -0.000037473 -0.000208525 -0.000669184 16 8 0.000046145 0.000572101 0.001601510 17 16 0.001577648 0.000167191 0.000132144 18 1 0.000002494 -0.000011449 -0.000034294 19 1 -0.000025455 -0.000094333 -0.000081545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601510 RMS 0.000398012 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012818664 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.87425 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.156348 0.277734 -0.376184 2 6 0 -2.138677 1.194759 -0.096475 3 6 0 -0.874508 0.738243 0.288529 4 6 0 -0.627975 -0.647134 0.393340 5 6 0 -1.656432 -1.560788 0.125162 6 6 0 -2.915487 -1.095576 -0.262362 7 1 0 0.626875 1.654760 1.576428 8 1 0 -4.137312 0.633887 -0.686362 9 1 0 -2.329565 2.263301 -0.189176 10 6 0 0.275569 1.676929 0.526969 11 6 0 0.745279 -1.089424 0.727822 12 1 0 -1.474758 -2.630050 0.213514 13 1 0 -3.711903 -1.806445 -0.479946 14 1 0 0.888195 -2.182313 0.667760 15 8 0 1.360080 1.337086 -0.342878 16 8 0 3.215056 -0.400879 0.101531 17 16 0 1.880707 -0.273426 -0.475313 18 1 0 0.056764 2.726022 0.241922 19 1 0 1.026486 -0.827320 1.766964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398151 0.000000 3 C 2.420889 1.398127 0.000000 4 C 2.800039 2.432017 1.411040 0.000000 5 C 2.425131 2.806194 2.433853 1.401574 0.000000 6 C 1.398910 2.424167 2.798565 2.421519 1.397074 7 H 4.474558 3.264733 2.180101 2.876293 4.202311 8 H 1.088736 2.158028 3.406933 3.888730 3.410269 9 H 2.158939 1.089410 2.161295 3.421310 3.895584 10 C 3.814641 2.539637 1.503550 2.497101 3.791687 11 C 4.279094 3.770167 2.481341 1.480988 2.520635 12 H 3.410380 3.894360 3.422181 2.163639 1.088178 13 H 2.159446 3.410178 3.888033 3.408408 2.156725 14 H 4.847677 4.598980 3.432286 2.175052 2.675038 15 O 4.639123 3.510309 2.398056 2.903705 4.209047 16 O 6.425225 5.589967 4.249365 3.861953 5.007729 17 S 5.068089 4.295874 3.032843 2.680989 3.811722 18 H 4.086595 2.698007 2.195610 3.445283 4.617945 19 H 4.828077 4.192787 2.872375 2.157904 3.229789 6 7 8 9 10 6 C 0.000000 7 H 4.847043 0.000000 8 H 2.159555 5.372139 0.000000 9 H 3.410384 3.496887 2.483975 0.000000 10 C 4.300310 1.106920 4.693999 2.764674 0.000000 11 C 3.792322 2.874839 5.367440 4.640724 2.813126 12 H 2.157954 4.963264 4.307233 4.983747 4.659610 13 H 1.089475 5.918920 2.485720 4.307927 5.389592 14 H 4.063756 3.951847 5.917799 5.554439 3.910100 15 O 4.919837 2.079000 5.552818 3.807228 1.431185 16 O 6.180500 3.619345 7.466514 6.158343 3.624758 17 S 4.870806 3.082148 6.089689 4.923743 2.717521 18 H 4.867565 1.803755 4.777972 2.468709 1.108929 19 H 4.441765 2.521252 5.900741 4.964021 2.893566 11 12 13 14 15 11 C 0.000000 12 H 2.750746 0.000000 13 H 4.673253 2.482746 0.000000 14 H 1.103829 2.447520 4.755986 0.000000 15 O 2.722558 4.907549 5.968717 3.691914 0.000000 16 O 2.639343 5.193852 7.092002 2.984695 2.580496 17 S 1.844609 4.157801 5.798919 2.436298 1.697745 18 H 3.907401 5.570805 5.938620 4.996435 1.992428 19 H 1.107968 3.452429 5.334756 1.750251 3.040948 16 17 18 19 16 O 0.000000 17 S 1.459274 0.000000 18 H 4.446575 3.582999 0.000000 19 H 2.783048 2.462580 3.986521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232784 0.7100595 0.5832701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3131116598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000120 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767140673384E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350988 0.000160030 0.000686208 2 6 -0.000135118 0.000014469 0.000263965 3 6 -0.000041816 -0.000092771 -0.000299161 4 6 -0.000066332 -0.000121582 -0.000562629 5 6 -0.000281388 0.000018070 -0.000227911 6 6 -0.000388937 0.000117225 0.000467063 7 1 0.000010710 -0.000012624 -0.000036885 8 1 -0.000021873 0.000017678 0.000106817 9 1 -0.000005182 0.000001767 0.000036296 10 6 0.000035665 -0.000137770 -0.000409889 11 6 -0.000042784 -0.000353286 -0.000800374 12 1 -0.000028611 0.000002168 -0.000037009 13 1 -0.000036514 0.000022527 0.000072320 14 1 -0.000016691 -0.000001284 -0.000119069 15 8 -0.000076467 -0.000226146 -0.000704894 16 8 -0.000009517 0.000558309 0.001532702 17 16 0.001476042 0.000132805 0.000143144 18 1 0.000003203 -0.000010716 -0.000032414 19 1 -0.000023402 -0.000088867 -0.000078280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532702 RMS 0.000376965 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013520261 at pt 95 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 9.14343 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.162011 0.280260 -0.365099 2 6 0 -2.140934 1.195361 -0.091946 3 6 0 -0.874697 0.736733 0.284053 4 6 0 -0.628793 -0.648966 0.384375 5 6 0 -1.660431 -1.560797 0.121455 6 6 0 -2.921975 -1.093545 -0.255199 7 1 0 0.629361 1.652368 1.569159 8 1 0 -4.144930 0.638160 -0.666921 9 1 0 -2.330991 2.264295 -0.181824 10 6 0 0.276288 1.674760 0.520301 11 6 0 0.744253 -1.095022 0.714846 12 1 0 -1.479414 -2.630460 0.206311 13 1 0 -3.721032 -1.803093 -0.467284 14 1 0 0.885282 -2.187713 0.645085 15 8 0 1.358800 1.334333 -0.351779 16 8 0 3.216006 -0.394110 0.120779 17 16 0 1.889090 -0.272644 -0.474803 18 1 0 0.057384 2.723945 0.235654 19 1 0 1.023218 -0.843220 1.757377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398077 0.000000 3 C 2.421068 1.398238 0.000000 4 C 2.800422 2.432075 1.410919 0.000000 5 C 2.425071 2.805856 2.433610 1.401727 0.000000 6 C 1.398940 2.423998 2.798581 2.421856 1.397028 7 H 4.471972 3.262309 2.179925 2.877985 4.202787 8 H 1.088724 2.158025 3.407124 3.889105 3.410233 9 H 2.158837 1.089412 2.161314 3.421278 3.895248 10 C 3.814506 2.539218 1.503487 2.497468 3.791937 11 C 4.279787 3.771084 2.482319 1.481025 2.520231 12 H 3.410268 3.894030 3.421946 2.163696 1.088185 13 H 2.159469 3.410031 3.888038 3.408705 2.156710 14 H 4.846848 4.598520 3.432237 2.174428 2.673549 15 O 4.642088 3.512117 2.397899 2.902744 4.209689 16 O 6.431948 5.591822 4.247272 3.862242 5.014060 17 S 5.082456 4.306125 3.038622 2.686921 3.822821 18 H 4.086197 2.697498 2.195479 3.445212 4.617677 19 H 4.825272 4.193765 2.875589 2.156852 3.223838 6 7 8 9 10 6 C 0.000000 7 H 4.845648 0.000000 8 H 2.159615 5.368662 0.000000 9 H 3.410239 3.493433 2.483951 0.000000 10 C 4.300441 1.106917 4.693741 2.763771 0.000000 11 C 3.792390 2.879445 5.368176 4.641783 2.815765 12 H 2.157796 4.964564 4.307132 4.983418 4.660042 13 H 1.089463 5.917197 2.485812 4.307824 5.389745 14 H 4.062379 3.957983 5.916921 5.554148 3.912179 15 O 4.922292 2.079238 5.556530 3.808972 1.431170 16 O 6.189134 3.602306 7.474586 6.158559 3.616875 17 S 4.885535 3.077397 6.105398 4.932644 2.717305 18 H 4.867314 1.803793 4.777509 2.467772 1.108933 19 H 4.435953 2.533477 5.897581 4.966675 2.903185 11 12 13 14 15 11 C 0.000000 12 H 2.749704 0.000000 13 H 4.673068 2.482562 0.000000 14 H 1.103961 2.445472 4.754305 0.000000 15 O 2.723439 4.907800 5.971723 3.690903 0.000000 16 O 2.636997 5.201495 7.103066 2.987338 2.580705 17 S 1.844511 4.167737 5.815135 2.435009 1.696679 18 H 3.909722 5.570661 5.938402 4.997743 1.992431 19 H 1.108195 3.444300 5.327136 1.750395 3.050064 16 17 18 19 16 O 0.000000 17 S 1.459513 0.000000 18 H 4.439859 3.583217 0.000000 19 H 2.772809 2.461284 3.996641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309740 0.7082892 0.5817743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2660048425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769063224566E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-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 -0.000314945 0.000152519 0.000651569 2 6 -0.000120864 0.000018943 0.000284691 3 6 -0.000038267 -0.000082699 -0.000255842 4 6 -0.000057292 -0.000108175 -0.000518209 5 6 -0.000251506 0.000019886 -0.000233799 6 6 -0.000341412 0.000114407 0.000410998 7 1 0.000013930 -0.000011589 -0.000036916 8 1 -0.000018200 0.000016205 0.000101127 9 1 -0.000004500 0.000001615 0.000039273 10 6 0.000044876 -0.000129439 -0.000393127 11 6 -0.000035883 -0.000331808 -0.000746189 12 1 -0.000025812 0.000002882 -0.000038200 13 1 -0.000032305 0.000020538 0.000062541 14 1 -0.000015795 0.000000778 -0.000111452 15 8 -0.000105059 -0.000240771 -0.000725692 16 8 -0.000058486 0.000549524 0.001461112 17 16 0.001379339 0.000101094 0.000154039 18 1 0.000003856 -0.000010143 -0.000030893 19 1 -0.000021674 -0.000083767 -0.000075032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461112 RMS 0.000357367 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014243343 at pt 95 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.41263 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167370 0.282831 -0.353986 2 6 0 -2.143104 1.196033 -0.086870 3 6 0 -0.874840 0.735297 0.280020 4 6 0 -0.629538 -0.650721 0.375644 5 6 0 -1.664165 -1.560752 0.117457 6 6 0 -2.928037 -1.091478 -0.248548 7 1 0 0.632593 1.650075 1.561611 8 1 0 -4.152161 0.642462 -0.647494 9 1 0 -2.332413 2.265365 -0.173559 10 6 0 0.277191 1.672618 0.513556 11 6 0 0.743279 -1.100576 0.702070 12 1 0 -1.483752 -2.630817 0.198520 13 1 0 -3.729522 -1.799725 -0.455699 14 1 0 0.882387 -2.192980 0.622636 15 8 0 1.357133 1.331276 -0.361372 16 8 0 3.216454 -0.387067 0.140184 17 16 0 1.897304 -0.272025 -0.474212 18 1 0 0.058165 2.721883 0.229311 19 1 0 1.020085 -0.859054 1.747844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398002 0.000000 3 C 2.421235 1.398349 0.000000 4 C 2.800798 2.432140 1.410802 0.000000 5 C 2.425011 2.805530 2.433372 1.401881 0.000000 6 C 1.398972 2.423833 2.798590 2.422185 1.396979 7 H 4.469741 3.260082 2.179827 2.879783 4.203580 8 H 1.088712 2.158019 3.407305 3.889473 3.410194 9 H 2.158737 1.089414 2.161334 3.421252 3.894922 10 C 3.814333 2.538794 1.503425 2.497815 3.792155 11 C 4.280450 3.772009 2.483318 1.481064 2.519786 12 H 3.410158 3.893710 3.421716 2.163755 1.088191 13 H 2.159491 3.409887 3.888037 3.408995 2.156691 14 H 4.846025 4.598087 3.432206 2.173818 2.672049 15 O 4.644396 3.513589 2.397557 2.901442 4.209673 16 O 6.437870 5.593087 4.244755 3.862202 5.019810 17 S 5.096395 4.316264 3.044396 2.692693 3.833400 18 H 4.085741 2.696994 2.195358 3.445113 4.617347 19 H 4.822486 4.194679 2.878750 2.155828 3.218034 6 7 8 9 10 6 C 0.000000 7 H 4.844674 0.000000 8 H 2.159672 5.365565 0.000000 9 H 3.410101 3.490080 2.483930 0.000000 10 C 4.300525 1.106905 4.693444 2.762881 0.000000 11 C 3.792403 2.883945 5.368877 4.642863 2.818401 12 H 2.157637 4.966182 4.307030 4.983099 4.660442 13 H 1.089452 5.915971 2.485898 4.307723 5.389840 14 H 4.060985 3.963980 5.916048 5.553891 3.914206 15 O 4.923936 2.079532 5.559555 3.810584 1.431184 16 O 6.196941 3.584235 7.481768 6.158227 3.608459 17 S 4.899627 3.072221 6.120648 4.941584 2.717000 18 H 4.866978 1.803820 4.776988 2.466896 1.108930 19 H 4.430267 2.545695 5.894431 4.969209 2.912855 11 12 13 14 15 11 C 0.000000 12 H 2.748612 0.000000 13 H 4.672815 2.482378 0.000000 14 H 1.104086 2.443397 4.752595 0.000000 15 O 2.724267 4.907371 5.973787 3.689720 0.000000 16 O 2.634654 5.208623 7.113175 2.990309 2.580956 17 S 1.844427 4.177081 5.830556 2.433762 1.695609 18 H 3.912043 5.570445 5.938077 4.998992 1.992489 19 H 1.108421 3.436386 5.319703 1.750546 3.059402 16 17 18 19 16 O 0.000000 17 S 1.459752 0.000000 18 H 4.432641 3.583415 0.000000 19 H 2.762495 2.460011 4.006788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383489 0.7066396 0.5803986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2253732246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770884658428E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-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 -0.000282462 0.000144964 0.000618625 2 6 -0.000106830 0.000021990 0.000298774 3 6 -0.000034127 -0.000074323 -0.000219518 4 6 -0.000049327 -0.000096758 -0.000478291 5 6 -0.000225893 0.000021240 -0.000236879 6 6 -0.000300467 0.000111557 0.000362416 7 1 0.000016259 -0.000010542 -0.000036904 8 1 -0.000014887 0.000014803 0.000095796 9 1 -0.000003673 0.000001295 0.000041339 10 6 0.000052491 -0.000121868 -0.000377482 11 6 -0.000029899 -0.000312564 -0.000695904 12 1 -0.000023468 0.000003576 -0.000038890 13 1 -0.000028692 0.000018856 0.000054170 14 1 -0.000014953 0.000002550 -0.000104355 15 8 -0.000124774 -0.000251900 -0.000733369 16 8 -0.000101316 0.000542342 0.001387988 17 16 0.001287807 0.000073492 0.000164065 18 1 0.000004413 -0.000009676 -0.000029654 19 1 -0.000020202 -0.000079035 -0.000071925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387988 RMS 0.000338896 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014995770 at pt 95 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.68184 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.172439 0.285439 -0.342854 2 6 0 -2.145170 1.196762 -0.081318 3 6 0 -0.874925 0.733922 0.276372 4 6 0 -0.630212 -0.652412 0.367127 5 6 0 -1.667667 -1.560658 0.113202 6 6 0 -2.933715 -1.089379 -0.242357 7 1 0 0.636460 1.647906 1.553813 8 1 0 -4.159019 0.646786 -0.628085 9 1 0 -2.333794 2.266496 -0.164498 10 6 0 0.278264 1.670504 0.506732 11 6 0 0.742352 -1.106097 0.689490 12 1 0 -1.487820 -2.631125 0.190211 13 1 0 -3.737448 -1.796343 -0.445083 14 1 0 0.879509 -2.198124 0.600405 15 8 0 1.355158 1.327938 -0.371533 16 8 0 3.216411 -0.379737 0.159677 17 16 0 1.905340 -0.271557 -0.473541 18 1 0 0.059094 2.719830 0.222854 19 1 0 1.017064 -0.874836 1.738367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397925 0.000000 3 C 2.421394 1.398459 0.000000 4 C 2.801170 2.432211 1.410689 0.000000 5 C 2.424954 2.805212 2.433138 1.402034 0.000000 6 C 1.399004 2.423670 2.798592 2.422506 1.396927 7 H 4.467816 3.258014 2.179795 2.881691 4.204669 8 H 1.088701 2.158012 3.407478 3.889839 3.410155 9 H 2.158640 1.089416 2.161353 3.421234 3.894605 10 C 3.814126 2.538359 1.503362 2.498151 3.792350 11 C 4.281086 3.772943 2.484336 1.481108 2.519311 12 H 3.410050 3.893399 3.421491 2.163814 1.088198 13 H 2.159513 3.409743 3.888029 3.409278 2.156670 14 H 4.845214 4.597682 3.432190 2.173223 2.670549 15 O 4.646155 3.514787 2.397062 2.899845 4.209088 16 O 6.443012 5.593745 4.241802 3.861851 5.025032 17 S 5.109909 4.326250 3.050120 2.698295 3.843492 18 H 4.085229 2.696486 2.195242 3.444993 4.616958 19 H 4.819715 4.195533 2.881866 2.154829 3.212365 6 7 8 9 10 6 C 0.000000 7 H 4.844079 0.000000 8 H 2.159729 5.362792 0.000000 9 H 3.409965 3.486783 2.483912 0.000000 10 C 4.300569 1.106885 4.693111 2.761992 0.000000 11 C 3.792373 2.888390 5.369548 4.643959 2.821045 12 H 2.157477 4.968106 4.306927 4.982788 4.660821 13 H 1.089441 5.915193 2.485979 4.307624 5.389891 14 H 4.059586 3.969887 5.915189 5.553667 3.916191 15 O 4.924889 2.079871 5.562008 3.812101 1.431224 16 O 6.203972 3.565262 7.488076 6.157305 3.599534 17 S 4.913118 3.066685 6.135445 4.950502 2.716600 18 H 4.866560 1.803836 4.776410 2.466063 1.108921 19 H 4.424698 2.557957 5.891287 4.971630 2.922586 11 12 13 14 15 11 C 0.000000 12 H 2.747482 0.000000 13 H 4.672506 2.482194 0.000000 14 H 1.104205 2.441310 4.750870 0.000000 15 O 2.725037 4.906348 5.975046 3.688362 0.000000 16 O 2.632350 5.215311 7.122405 2.993640 2.581201 17 S 1.844354 4.185889 5.845241 2.432560 1.694547 18 H 3.914372 5.570164 5.937650 5.000189 1.992596 19 H 1.108644 3.428670 5.312439 1.750706 3.068909 16 17 18 19 16 O 0.000000 17 S 1.459991 0.000000 18 H 4.424924 3.583571 0.000000 19 H 2.752183 2.458764 4.016977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454099 0.7051033 0.5791359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1907339413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772611140432E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-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 -0.000253161 0.000137219 0.000587022 2 6 -0.000093218 0.000023719 0.000306868 3 6 -0.000029746 -0.000067272 -0.000189399 4 6 -0.000042357 -0.000087051 -0.000442347 5 6 -0.000203885 0.000022223 -0.000237122 6 6 -0.000265162 0.000108535 0.000320708 7 1 0.000017802 -0.000009486 -0.000036771 8 1 -0.000011884 0.000013448 0.000090750 9 1 -0.000002764 0.000000849 0.000042570 10 6 0.000058399 -0.000114807 -0.000362625 11 6 -0.000024664 -0.000295114 -0.000649497 12 1 -0.000021504 0.000004235 -0.000039077 13 1 -0.000025559 0.000017427 0.000047077 14 1 -0.000014154 0.000004155 -0.000097784 15 8 -0.000136859 -0.000259325 -0.000729636 16 8 -0.000138721 0.000534633 0.001313998 17 16 0.001201525 0.000050544 0.000172947 18 1 0.000004852 -0.000009275 -0.000028635 19 1 -0.000018942 -0.000074659 -0.000069048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313998 RMS 0.000321264 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015804650 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.95105 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.177235 0.288071 -0.331709 2 6 0 -2.147118 1.197533 -0.075361 3 6 0 -0.874944 0.732593 0.273049 4 6 0 -0.630819 -0.654052 0.358800 5 6 0 -1.670966 -1.560522 0.108728 6 6 0 -2.939052 -1.087254 -0.236569 7 1 0 0.640854 1.645883 1.545790 8 1 0 -4.165525 0.651122 -0.608695 9 1 0 -2.335100 2.267668 -0.154754 10 6 0 0.279489 1.668419 0.499824 11 6 0 0.741468 -1.111599 0.677086 12 1 0 -1.491665 -2.631386 0.181457 13 1 0 -3.744881 -1.792946 -0.435312 14 1 0 0.876646 -2.203157 0.578359 15 8 0 1.352949 1.324347 -0.382146 16 8 0 3.215888 -0.372122 0.179204 17 16 0 1.913198 -0.271223 -0.472789 18 1 0 0.060158 2.717779 0.216249 19 1 0 1.014134 -0.890588 1.728937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397846 0.000000 3 C 2.421544 1.398566 0.000000 4 C 2.801541 2.432288 1.410580 0.000000 5 C 2.424897 2.804902 2.432906 1.402187 0.000000 6 C 1.399036 2.423510 2.798589 2.422822 1.396873 7 H 4.466146 3.256062 2.179819 2.883713 4.206030 8 H 1.088689 2.158003 3.407644 3.890202 3.410116 9 H 2.158543 1.089417 2.161372 3.421222 3.894295 10 C 3.813888 2.537911 1.503300 2.498484 3.792531 11 C 4.281703 3.773884 2.485373 1.481158 2.518809 12 H 3.409943 3.893096 3.421270 2.163875 1.088204 13 H 2.159534 3.409600 3.888016 3.409556 2.156646 14 H 4.844418 4.597302 3.432187 2.172644 2.669055 15 O 4.647470 3.515774 2.396447 2.898000 4.208026 16 O 6.447396 5.593788 4.238409 3.861204 5.029772 17 S 5.123009 4.336053 3.055758 2.703724 3.853139 18 H 4.084660 2.695970 2.195132 3.444854 4.616515 19 H 4.816956 4.196338 2.884950 2.153855 3.206812 6 7 8 9 10 6 C 0.000000 7 H 4.843817 0.000000 8 H 2.159783 5.360283 0.000000 9 H 3.409832 3.483500 2.483896 0.000000 10 C 4.300583 1.106860 4.692745 2.761095 0.000000 11 C 3.792306 2.892832 5.370196 4.645070 2.823712 12 H 2.157317 4.970318 4.306823 4.982484 4.661187 13 H 1.089431 5.914810 2.486055 4.307526 5.389905 14 H 4.058189 3.975755 5.914346 5.553471 3.918146 15 O 4.925270 2.080241 5.564001 3.813564 1.431284 16 O 6.210279 3.545519 7.493535 6.155769 3.590132 17 S 4.926057 3.060852 6.149802 4.959350 2.716099 18 H 4.866064 1.803843 4.775772 2.465260 1.108908 19 H 4.419227 2.570324 5.888145 4.973956 2.932395 11 12 13 14 15 11 C 0.000000 12 H 2.746322 0.000000 13 H 4.672151 2.482009 0.000000 14 H 1.104318 2.439222 4.749138 0.000000 15 O 2.725750 4.904824 5.975635 3.686830 0.000000 16 O 2.630108 5.221622 7.130826 2.997343 2.581407 17 S 1.844288 4.194222 5.859258 2.431403 1.693499 18 H 3.916719 5.569823 5.937128 5.001338 1.992746 19 H 1.108865 3.421124 5.305322 1.750876 3.078539 16 17 18 19 16 O 0.000000 17 S 1.460232 0.000000 18 H 4.416729 3.583666 0.000000 19 H 2.741934 2.457545 4.027233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521641 0.7036723 0.5779781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1615498272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774247055352E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-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 -0.000226665 0.000129297 0.000556485 2 6 -0.000080222 0.000024266 0.000309598 3 6 -0.000025363 -0.000061311 -0.000164701 4 6 -0.000036273 -0.000078719 -0.000409853 5 6 -0.000184975 0.000022904 -0.000234673 6 6 -0.000234597 0.000105177 0.000285191 7 1 0.000018660 -0.000008427 -0.000036450 8 1 -0.000009145 0.000012129 0.000085933 9 1 -0.000001817 0.000000314 0.000043045 10 6 0.000062593 -0.000108073 -0.000348260 11 6 -0.000020039 -0.000279078 -0.000606719 12 1 -0.000019847 0.000004844 -0.000038790 13 1 -0.000022813 0.000016196 0.000041124 14 1 -0.000013389 0.000005690 -0.000091706 15 8 -0.000142446 -0.000263029 -0.000716148 16 8 -0.000171208 0.000525091 0.001239554 17 16 0.001120247 0.000032245 0.000180600 18 1 0.000005163 -0.000008911 -0.000027774 19 1 -0.000017862 -0.000070606 -0.000066453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239554 RMS 0.000304225 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016696020 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.22027 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181774 0.290718 -0.320552 2 6 0 -2.148939 1.198331 -0.069064 3 6 0 -0.874888 0.731300 0.269992 4 6 0 -0.631364 -0.655651 0.350637 5 6 0 -1.674091 -1.560349 0.104070 6 6 0 -2.944090 -1.085108 -0.231120 7 1 0 0.645667 1.644025 1.537569 8 1 0 -4.171699 0.655457 -0.589317 9 1 0 -2.336307 2.268865 -0.144437 10 6 0 0.280847 1.666365 0.492828 11 6 0 0.740623 -1.117094 0.664830 12 1 0 -1.495329 -2.631603 0.172332 13 1 0 -3.751889 -1.789539 -0.426258 14 1 0 0.873797 -2.208089 0.556448 15 8 0 1.350577 1.320534 -0.393102 16 8 0 3.214898 -0.364238 0.198724 17 16 0 1.920882 -0.271003 -0.471957 18 1 0 0.061338 2.715726 0.209463 19 1 0 1.011277 -0.906345 1.719533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397768 0.000000 3 C 2.421689 1.398672 0.000000 4 C 2.801910 2.432371 1.410475 0.000000 5 C 2.424842 2.804598 2.432676 1.402339 0.000000 6 C 1.399068 2.423349 2.798580 2.423134 1.396819 7 H 4.464679 3.254187 2.179886 2.885849 4.207637 8 H 1.088678 2.157993 3.407804 3.890564 3.410077 9 H 2.158447 1.089418 2.161390 3.421217 3.893991 10 C 3.813624 2.537447 1.503238 2.498820 3.792703 11 C 4.282302 3.774832 2.486429 1.481214 2.518287 12 H 3.409838 3.892797 3.421052 2.163935 1.088210 13 H 2.159554 3.409457 3.887998 3.409830 2.156622 14 H 4.843638 4.596944 3.432195 2.172080 2.667574 15 O 4.648439 3.516610 2.395743 2.895953 4.206576 16 O 6.451049 5.593217 4.234576 3.860276 5.034070 17 S 5.135714 4.345654 3.061279 2.708981 3.862390 18 H 4.084036 2.695438 2.195023 3.444698 4.616020 19 H 4.814206 4.197106 2.888021 2.152903 3.201350 6 7 8 9 10 6 C 0.000000 7 H 4.843840 0.000000 8 H 2.159837 5.357978 0.000000 9 H 3.409700 3.480193 2.483881 0.000000 10 C 4.300572 1.106832 4.692348 2.760182 0.000000 11 C 3.792210 2.897320 5.370822 4.646195 2.826414 12 H 2.157158 4.972799 4.306719 4.982186 4.661549 13 H 1.089422 5.914767 2.486128 4.307428 5.389893 14 H 4.056799 3.981636 5.913519 5.553299 3.920080 15 O 4.925192 2.080633 5.565641 3.815007 1.431361 16 O 6.215912 3.525135 7.498174 6.153607 3.580294 17 S 4.938494 3.054783 6.163736 4.968084 2.715497 18 H 4.865496 1.803842 4.775077 2.464474 1.108891 19 H 4.413834 2.582860 5.885002 4.976209 2.942306 11 12 13 14 15 11 C 0.000000 12 H 2.745136 0.000000 13 H 4.671757 2.481823 0.000000 14 H 1.104424 2.437143 4.747406 0.000000 15 O 2.726407 4.902885 5.975685 3.685125 0.000000 16 O 2.627943 5.227607 7.138502 3.001417 2.581552 17 S 1.844225 4.202147 5.872680 2.430289 1.692471 18 H 3.919093 5.569427 5.936518 5.002443 1.992933 19 H 1.109084 3.413710 5.298320 1.751058 3.088259 16 17 18 19 16 O 0.000000 17 S 1.460474 0.000000 18 H 4.408088 3.583684 0.000000 19 H 2.731792 2.456353 4.037585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586190 0.7023383 0.5769168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1372605514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775795342985E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-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 -0.000202653 0.000121189 0.000526756 2 6 -0.000067924 0.000023800 0.000307610 3 6 -0.000021194 -0.000056195 -0.000144671 4 6 -0.000030988 -0.000071528 -0.000380301 5 6 -0.000168654 0.000023334 -0.000229752 6 6 -0.000208005 0.000101432 0.000255119 7 1 0.000018937 -0.000007371 -0.000035902 8 1 -0.000006628 0.000010835 0.000081296 9 1 -0.000000868 -0.000000276 0.000042853 10 6 0.000065137 -0.000101533 -0.000334124 11 6 -0.000015907 -0.000264129 -0.000567192 12 1 -0.000018443 0.000005392 -0.000038071 13 1 -0.000020379 0.000015113 0.000036168 14 1 -0.000012653 0.000007229 -0.000086062 15 8 -0.000142583 -0.000263146 -0.000694484 16 8 -0.000199182 0.000512972 0.001164909 17 16 0.001043578 0.000018278 0.000187032 18 1 0.000005341 -0.000008564 -0.000027020 19 1 -0.000016934 -0.000066832 -0.000064165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164909 RMS 0.000287582 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017696821 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.48950 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.186075 0.293370 -0.309382 2 6 0 -2.150626 1.199142 -0.062491 3 6 0 -0.874753 0.730031 0.267142 4 6 0 -0.631851 -0.657218 0.342608 5 6 0 -1.677071 -1.560144 0.099265 6 6 0 -2.948869 -1.082947 -0.225949 7 1 0 0.650801 1.642349 1.529169 8 1 0 -4.177563 0.659782 -0.569939 9 1 0 -2.337394 2.270070 -0.133653 10 6 0 0.282318 1.664342 0.485739 11 6 0 0.739812 -1.122592 0.652686 12 1 0 -1.498852 -2.631779 0.162906 13 1 0 -3.758536 -1.786123 -0.417791 14 1 0 0.870962 -2.212929 0.534610 15 8 0 1.348105 1.316531 -0.404306 16 8 0 3.213452 -0.356107 0.218211 17 16 0 1.928401 -0.270877 -0.471047 18 1 0 0.062614 2.713667 0.202467 19 1 0 1.008476 -0.922142 1.710130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397688 0.000000 3 C 2.421830 1.398776 0.000000 4 C 2.802279 2.432459 1.410374 0.000000 5 C 2.424788 2.804296 2.432447 1.402490 0.000000 6 C 1.399099 2.423188 2.798568 2.423443 1.396764 7 H 4.463365 3.252353 2.179988 2.888102 4.209463 8 H 1.088667 2.157982 3.407960 3.890926 3.410038 9 H 2.158352 1.089419 2.161407 3.421216 3.893690 10 C 3.813336 2.536964 1.503175 2.499167 3.792873 11 C 4.282886 3.775786 2.487504 1.481277 2.517747 12 H 3.409733 3.892502 3.420837 2.163995 1.088216 13 H 2.159573 3.409314 3.887977 3.410101 2.156596 14 H 4.842871 4.596602 3.432211 2.171531 2.666107 15 O 4.649156 3.517348 2.394979 2.893750 4.204823 16 O 6.454000 5.592041 4.230308 3.859080 5.037963 17 S 5.148046 4.355036 3.066662 2.714072 3.871292 18 H 4.083358 2.694888 2.194916 3.444530 4.615476 19 H 4.811461 4.197852 2.891097 2.151970 3.195951 6 7 8 9 10 6 C 0.000000 7 H 4.844099 0.000000 8 H 2.159890 5.355818 0.000000 9 H 3.409567 3.476826 2.483867 0.000000 10 C 4.300543 1.106801 4.691923 2.759248 0.000000 11 C 3.792089 2.901904 5.371429 4.647331 2.829165 12 H 2.156998 4.975525 4.306615 4.981890 4.661914 13 H 1.089413 5.915008 2.486199 4.307329 5.389859 14 H 4.055418 3.987579 5.912707 5.553144 3.922005 15 O 4.924763 2.081037 5.567024 3.816464 1.431451 16 O 6.220914 3.504229 7.502020 6.150814 3.570061 17 S 4.950484 3.048534 6.177273 4.976672 2.714793 18 H 4.864859 1.803836 4.774323 2.463696 1.108871 19 H 4.408497 2.595630 5.881854 4.978414 2.952345 11 12 13 14 15 11 C 0.000000 12 H 2.743928 0.000000 13 H 4.671330 2.481636 0.000000 14 H 1.104525 2.435080 4.745680 0.000000 15 O 2.727009 4.900617 5.975318 3.683248 0.000000 16 O 2.625864 5.233311 7.145492 3.005853 2.581621 17 S 1.844164 4.209729 5.885581 2.429216 1.691468 18 H 3.921503 5.568980 5.935825 5.003508 1.993150 19 H 1.109301 3.406384 5.291400 1.751253 3.098039 16 17 18 19 16 O 0.000000 17 S 1.460717 0.000000 18 H 4.399039 3.583614 0.000000 19 H 2.721790 2.455187 4.048063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647813 0.7010931 0.5759432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1173090090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777257842439E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-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 -0.000180823 0.000112939 0.000497613 2 6 -0.000056394 0.000022492 0.000301531 3 6 -0.000017386 -0.000051731 -0.000128570 4 6 -0.000026400 -0.000065245 -0.000353213 5 6 -0.000154497 0.000023551 -0.000222630 6 6 -0.000184695 0.000097254 0.000229750 7 1 0.000018731 -0.000006333 -0.000035106 8 1 -0.000004299 0.000009560 0.000076794 9 1 0.000000058 -0.000000890 0.000042077 10 6 0.000066144 -0.000095103 -0.000319976 11 6 -0.000012175 -0.000249977 -0.000530469 12 1 -0.000017241 0.000005872 -0.000036967 13 1 -0.000018197 0.000014135 0.000032066 14 1 -0.000011941 0.000008827 -0.000080785 15 8 -0.000138276 -0.000259911 -0.000666143 16 8 -0.000222951 0.000497897 0.001090234 17 16 0.000971079 0.000008168 0.000192299 18 1 0.000005396 -0.000008219 -0.000026316 19 1 -0.000016134 -0.000063288 -0.000062189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090234 RMS 0.000271193 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018837178 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.75873 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.190154 0.296017 -0.298195 2 6 0 -2.152176 1.199955 -0.055697 3 6 0 -0.874536 0.728776 0.264446 4 6 0 -0.632284 -0.658761 0.334684 5 6 0 -1.679931 -1.559912 0.094346 6 6 0 -2.953424 -1.080776 -0.220995 7 1 0 0.656163 1.640869 1.520612 8 1 0 -4.183137 0.664086 -0.550551 9 1 0 -2.338347 2.271269 -0.122495 10 6 0 0.283885 1.662355 0.478551 11 6 0 0.739032 -1.128106 0.640618 12 1 0 -1.502267 -2.631917 0.153247 13 1 0 -3.764878 -1.782702 -0.409787 14 1 0 0.868138 -2.217683 0.512778 15 8 0 1.345590 1.312371 -0.415671 16 8 0 3.211559 -0.347756 0.237643 17 16 0 1.935766 -0.270823 -0.470059 18 1 0 0.063968 2.711602 0.195237 19 1 0 1.005716 -0.938022 1.700700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397608 0.000000 3 C 2.421969 1.398880 0.000000 4 C 2.802648 2.432549 1.410277 0.000000 5 C 2.424734 2.803997 2.432219 1.402640 0.000000 6 C 1.399129 2.423026 2.798554 2.423750 1.396709 7 H 4.462156 3.250526 2.180116 2.890471 4.211480 8 H 1.088656 2.157971 3.408114 3.891288 3.410000 9 H 2.158256 1.089420 2.161423 3.421219 3.893390 10 C 3.813026 2.536460 1.503113 2.499529 3.793045 11 C 4.283456 3.776746 2.488598 1.481347 2.517191 12 H 3.409627 3.892208 3.420624 2.164054 1.088222 13 H 2.159591 3.409169 3.887955 3.410370 2.156569 14 H 4.842117 4.596271 3.432230 2.170995 2.664658 15 O 4.649705 3.518037 2.394181 2.891433 4.202845 16 O 6.456276 5.590270 4.225615 3.857626 5.041481 17 S 5.160029 4.364190 3.071888 2.719005 3.879892 18 H 4.082626 2.694316 2.194807 3.444352 4.614888 19 H 4.808717 4.198590 2.894200 2.151054 3.190583 6 7 8 9 10 6 C 0.000000 7 H 4.844550 0.000000 8 H 2.159941 5.353750 0.000000 9 H 3.409433 3.473369 2.483852 0.000000 10 C 4.300500 1.106771 4.691469 2.758285 0.000000 11 C 3.791945 2.906627 5.372018 4.648479 2.831978 12 H 2.156838 4.978474 4.306510 4.981596 4.662288 13 H 1.089404 5.915478 2.486268 4.307228 5.389810 14 H 4.054049 3.993630 5.911907 5.553000 3.923928 15 O 4.924081 2.081444 5.568239 3.817961 1.431551 16 O 6.225326 3.482914 7.505105 6.147394 3.559475 17 S 4.962079 3.042157 6.190437 4.985085 2.713991 18 H 4.864158 1.803824 4.773512 2.462918 1.108850 19 H 4.403190 2.608696 5.878697 4.980597 2.962541 11 12 13 14 15 11 C 0.000000 12 H 2.742699 0.000000 13 H 4.670873 2.481448 0.000000 14 H 1.104621 2.433038 4.743962 0.000000 15 O 2.727561 4.898098 5.974647 3.681203 0.000000 16 O 2.623877 5.238766 7.151847 3.010639 2.581605 17 S 1.844101 4.217030 5.898030 2.428180 1.690494 18 H 3.923956 5.568487 5.935056 5.004535 1.993391 19 H 1.109517 3.399099 5.284526 1.751462 3.107862 16 17 18 19 16 O 0.000000 17 S 1.460962 0.000000 18 H 4.389624 3.583449 0.000000 19 H 2.711953 2.454045 4.058702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706570 0.6999292 0.5750492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1011594025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778635610961E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-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 -0.000160910 0.000104585 0.000468870 2 6 -0.000045662 0.000020520 0.000291968 3 6 -0.000014056 -0.000047749 -0.000115699 4 6 -0.000022425 -0.000059691 -0.000328140 5 6 -0.000142111 0.000023590 -0.000213589 6 6 -0.000164090 0.000092649 0.000208335 7 1 0.000018133 -0.000005324 -0.000034060 8 1 -0.000002131 0.000008304 0.000072391 9 1 0.000000943 -0.000001505 0.000040797 10 6 0.000065779 -0.000088727 -0.000305620 11 6 -0.000008753 -0.000236387 -0.000496095 12 1 -0.000016198 0.000006280 -0.000035530 13 1 -0.000016215 0.000013227 0.000028685 14 1 -0.000011250 0.000010525 -0.000075799 15 8 -0.000130472 -0.000253633 -0.000632510 16 8 -0.000242789 0.000479756 0.001015660 17 16 0.000902313 0.000001370 0.000196468 18 1 0.000005336 -0.000007868 -0.000025616 19 1 -0.000015443 -0.000059922 -0.000060518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015660 RMS 0.000254965 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020151720 at pt 95 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.02797 # 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 -3.194029 0.298649 -0.286986 2 6 0 -2.153587 1.200759 -0.048736 3 6 0 -0.874237 0.727530 0.261855 4 6 0 -0.632669 -0.660288 0.326838 5 6 0 -1.682691 -1.559659 0.089344 6 6 0 -2.957787 -1.078601 -0.216199 7 1 0 0.661673 1.639595 1.511915 8 1 0 -4.188440 0.668359 -0.531138 9 1 0 -2.339153 2.272449 -0.111052 10 6 0 0.285529 1.660405 0.471260 11 6 0 0.738279 -1.133645 0.628585 12 1 0 -1.505605 -2.632019 0.143416 13 1 0 -3.770967 -1.779280 -0.402129 14 1 0 0.865325 -2.222354 0.490880 15 8 0 1.343082 1.308086 -0.427125 16 8 0 3.209230 -0.339215 0.257008 17 16 0 1.942987 -0.270822 -0.468994 18 1 0 0.065379 2.709528 0.187752 19 1 0 1.002984 -0.954024 1.691209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397528 0.000000 3 C 2.422106 1.398982 0.000000 4 C 2.803017 2.432641 1.410182 0.000000 5 C 2.424680 2.803697 2.431992 1.402789 0.000000 6 C 1.399157 2.422863 2.798540 2.424056 1.396654 7 H 4.461011 3.248677 2.180260 2.892955 4.213665 8 H 1.088646 2.157959 3.408267 3.891650 3.409962 9 H 2.158160 1.089421 2.161438 3.421225 3.893090 10 C 3.812695 2.535934 1.503052 2.499912 3.793226 11 C 4.284015 3.777711 2.489713 1.481424 2.516618 12 H 3.409522 3.891914 3.420412 2.164114 1.088228 13 H 2.159608 3.409023 3.887932 3.410638 2.156543 14 H 4.841372 4.595946 3.432250 2.170471 2.663228 15 O 4.650159 3.518721 2.393375 2.889039 4.200715 16 O 6.457904 5.587916 4.220505 3.855924 5.044649 17 S 5.171688 4.373110 3.076946 2.723791 3.888236 18 H 4.081845 2.693719 2.194695 3.444165 4.614259 19 H 4.805972 4.199338 2.897350 2.150151 3.185218 6 7 8 9 10 6 C 0.000000 7 H 4.845148 0.000000 8 H 2.159992 5.351725 0.000000 9 H 3.409297 3.469795 2.483836 0.000000 10 C 4.300448 1.106742 4.690987 2.757289 0.000000 11 C 3.791779 2.911529 5.372592 4.649638 2.834863 12 H 2.156678 4.981624 4.306405 4.981302 4.662676 13 H 1.089396 5.916128 2.486336 4.307126 5.389750 14 H 4.052692 3.999829 5.911116 5.552860 3.925858 15 O 4.923235 2.081848 5.569364 3.819523 1.431657 16 O 6.229182 3.461289 7.507457 6.143355 3.548578 17 S 4.973328 3.035698 6.203251 4.993303 2.713095 18 H 4.863397 1.803810 4.772646 2.462132 1.108829 19 H 4.397889 2.622117 5.875529 4.982786 2.972920 11 12 13 14 15 11 C 0.000000 12 H 2.741447 0.000000 13 H 4.670387 2.481259 0.000000 14 H 1.104712 2.431022 4.742255 0.000000 15 O 2.728069 4.895403 5.973772 3.678993 0.000000 16 O 2.621981 5.243999 7.157611 3.015758 2.581500 17 S 1.844035 4.224108 5.910092 2.427177 1.689553 18 H 3.926463 5.567952 5.934215 5.005523 1.993649 19 H 1.109731 3.391807 5.277663 1.751685 3.117715 16 17 18 19 16 O 0.000000 17 S 1.461208 0.000000 18 H 4.379889 3.583185 0.000000 19 H 2.702303 2.452926 4.069533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762503 0.6988396 0.5742270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0883113098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779929199592E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-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 -0.000142677 0.000096202 0.000440355 2 6 -0.000035775 0.000018044 0.000279491 3 6 -0.000011245 -0.000044122 -0.000105406 4 6 -0.000018976 -0.000054685 -0.000304670 5 6 -0.000131189 0.000023470 -0.000202916 6 6 -0.000145661 0.000087618 0.000190198 7 1 0.000017230 -0.000004356 -0.000032777 8 1 -0.000000100 0.000007066 0.000068052 9 1 0.000001768 -0.000002101 0.000039107 10 6 0.000064211 -0.000082386 -0.000290895 11 6 -0.000005591 -0.000223158 -0.000463611 12 1 -0.000015277 0.000006616 -0.000033815 13 1 -0.000014394 0.000012363 0.000025888 14 1 -0.000010575 0.000012349 -0.000071034 15 8 -0.000120043 -0.000244666 -0.000594851 16 8 -0.000258878 0.000458621 0.000941334 17 16 0.000836836 -0.000002679 0.000199568 18 1 0.000005177 -0.000007510 -0.000024881 19 1 -0.000014841 -0.000056687 -0.000059135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941334 RMS 0.000238843 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021676526 at pt 95 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.29721 # 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 -3.197713 0.301259 -0.275750 2 6 0 -2.154860 1.201545 -0.041654 3 6 0 -0.873854 0.726284 0.259323 4 6 0 -0.633009 -0.661802 0.319046 5 6 0 -1.685372 -1.559387 0.084290 6 6 0 -2.961985 -1.076428 -0.211509 7 1 0 0.667259 1.638537 1.503095 8 1 0 -4.193490 0.672593 -0.511689 9 1 0 -2.339804 2.273600 -0.099402 10 6 0 0.287234 1.658496 0.463863 11 6 0 0.737551 -1.139216 0.616550 12 1 0 -1.508892 -2.632089 0.133469 13 1 0 -3.776844 -1.775862 -0.394710 14 1 0 0.862521 -2.226943 0.468848 15 8 0 1.340625 1.303706 -0.438606 16 8 0 3.206471 -0.330514 0.276298 17 16 0 1.950076 -0.270855 -0.467853 18 1 0 0.066829 2.707446 0.179998 19 1 0 1.000268 -0.970188 1.681625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397447 0.000000 3 C 2.422245 1.399084 0.000000 4 C 2.803387 2.432734 1.410090 0.000000 5 C 2.424625 2.803395 2.431766 1.402939 0.000000 6 C 1.399185 2.422698 2.798525 2.424363 1.396598 7 H 4.459889 3.246778 2.180414 2.895553 4.215993 8 H 1.088635 2.157947 3.408420 3.892012 3.409923 9 H 2.158062 1.089422 2.161453 3.421232 3.892789 10 C 3.812345 2.535384 1.502991 2.500320 3.793418 11 C 4.284562 3.778682 2.490849 1.481508 2.516028 12 H 3.409415 3.891618 3.420202 2.164172 1.088234 13 H 2.159624 3.408875 3.887910 3.410906 2.156516 14 H 4.840634 4.595620 3.432265 2.169957 2.661818 15 O 4.650585 3.519435 2.392580 2.886605 4.198497 16 O 6.458907 5.584995 4.214993 3.853983 5.047487 17 S 5.183045 4.381793 3.081826 2.728439 3.896365 18 H 4.081014 2.693097 2.194580 3.443971 4.613592 19 H 4.803222 4.200113 2.900568 2.149260 3.179827 6 7 8 9 10 6 C 0.000000 7 H 4.845856 0.000000 8 H 2.160043 5.349700 0.000000 9 H 3.409159 3.466083 2.483819 0.000000 10 C 4.300391 1.106716 4.690479 2.756256 0.000000 11 C 3.791595 2.916645 5.373150 4.650808 2.837832 12 H 2.156518 4.984953 4.306299 4.981006 4.663083 13 H 1.089388 5.916911 2.486404 4.307021 5.389684 14 H 4.051347 4.006211 5.910330 5.552718 3.927800 15 O 4.922303 2.082243 5.570464 3.821166 1.431768 16 O 6.232511 3.439446 7.509099 6.138707 3.537412 17 S 4.984276 3.029197 6.215740 5.001307 2.712108 18 H 4.862581 1.803793 4.771727 2.461335 1.108808 19 H 4.392573 2.635947 5.872349 4.985007 2.983512 11 12 13 14 15 11 C 0.000000 12 H 2.740172 0.000000 13 H 4.669875 2.481069 0.000000 14 H 1.104800 2.429037 4.740561 0.000000 15 O 2.728538 4.892596 5.972785 3.676620 0.000000 16 O 2.620179 5.249028 7.162819 3.021195 2.581307 17 S 1.843963 4.231014 5.921825 2.426204 1.688646 18 H 3.929028 5.567378 5.933310 5.006471 1.993919 19 H 1.109944 3.384463 5.270776 1.751923 3.127590 16 17 18 19 16 O 0.000000 17 S 1.461454 0.000000 18 H 4.369878 3.582821 0.000000 19 H 2.692853 2.451828 4.080587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815635 0.6978181 0.5734696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0783066798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781138876742E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-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 -0.000125927 0.000087833 0.000411943 2 6 -0.000026708 0.000015216 0.000264663 3 6 -0.000009019 -0.000040725 -0.000097109 4 6 -0.000015984 -0.000050116 -0.000282452 5 6 -0.000121410 0.000023224 -0.000190912 6 6 -0.000129011 0.000082212 0.000174669 7 1 0.000016099 -0.000003442 -0.000031282 8 1 0.000001806 0.000005852 0.000063755 9 1 0.000002523 -0.000002664 0.000037071 10 6 0.000061635 -0.000076072 -0.000275688 11 6 -0.000002645 -0.000210145 -0.000432580 12 1 -0.000014449 0.000006880 -0.000031861 13 1 -0.000012698 0.000011524 0.000023572 14 1 -0.000009916 0.000014320 -0.000066421 15 8 -0.000107795 -0.000233402 -0.000554285 16 8 -0.000271378 0.000434698 0.000867414 17 16 0.000774252 -0.000004512 0.000201600 18 1 0.000004936 -0.000007144 -0.000024077 19 1 -0.000014310 -0.000053538 -0.000058021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867414 RMS 0.000222807 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023458319 at pt 95 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.56645 # 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 -3.201219 0.303840 -0.264484 2 6 0 -2.155993 1.202304 -0.034491 3 6 0 -0.873388 0.725034 0.256813 4 6 0 -0.633307 -0.663308 0.311285 5 6 0 -1.687989 -1.559100 0.079210 6 6 0 -2.966042 -1.074262 -0.206875 7 1 0 0.672860 1.637701 1.494168 8 1 0 -4.198299 0.676777 -0.492195 9 1 0 -2.340294 2.274711 -0.087616 10 6 0 0.288985 1.656631 0.456357 11 6 0 0.736845 -1.144826 0.604476 12 1 0 -1.512148 -2.632128 0.123460 13 1 0 -3.782546 -1.772452 -0.387433 14 1 0 0.859725 -2.231448 0.446615 15 8 0 1.338255 1.299260 -0.450063 16 8 0 3.203291 -0.321687 0.295509 17 16 0 1.957045 -0.270903 -0.466636 18 1 0 0.068300 2.705357 0.171964 19 1 0 0.997560 -0.986553 1.671915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397366 0.000000 3 C 2.422385 1.399186 0.000000 4 C 2.803757 2.432826 1.410000 0.000000 5 C 2.424569 2.803090 2.431540 1.403088 0.000000 6 C 1.399211 2.422530 2.798513 2.424670 1.396543 7 H 4.458759 3.244809 2.180572 2.898263 4.218442 8 H 1.088625 2.157935 3.408574 3.892374 3.409884 9 H 2.157964 1.089424 2.161467 3.421239 3.892485 10 C 3.811978 2.534811 1.502931 2.500757 3.793625 11 C 4.285098 3.779658 2.492007 1.481599 2.515422 12 H 3.409306 3.891319 3.419991 2.164230 1.088240 13 H 2.159640 3.408726 3.887890 3.411175 2.156489 14 H 4.839897 4.595288 3.432272 2.169452 2.660429 15 O 4.651035 3.520209 2.391814 2.884161 4.196249 16 O 6.459305 5.581521 4.209090 3.851810 5.050010 17 S 5.194120 4.390236 3.086522 2.732959 3.904315 18 H 4.080138 2.692447 2.194460 3.443773 4.612890 19 H 4.800468 4.200930 2.903875 2.148378 3.174380 6 7 8 9 10 6 C 0.000000 7 H 4.846639 0.000000 8 H 2.160093 5.347636 0.000000 9 H 3.409018 3.462213 2.483800 0.000000 10 C 4.300332 1.106694 4.689945 2.755184 0.000000 11 C 3.791391 2.922003 5.373692 4.651989 2.840894 12 H 2.156357 4.988441 4.306192 4.980707 4.663513 13 H 1.089380 5.917788 2.486473 4.306913 5.389615 14 H 4.050015 4.012805 5.909547 5.552566 3.929758 15 O 4.921354 2.082625 5.571597 3.822904 1.431879 16 O 6.235337 3.417465 7.510056 6.133466 3.526017 17 S 4.994962 3.022690 6.227922 5.009084 2.711038 18 H 4.861715 1.803776 4.770756 2.460521 1.108787 19 H 4.387218 2.650233 5.869156 4.987289 2.994341 11 12 13 14 15 11 C 0.000000 12 H 2.738871 0.000000 13 H 4.669335 2.480879 0.000000 14 H 1.104884 2.427088 4.738881 0.000000 15 O 2.728974 4.889738 5.971762 3.674088 0.000000 16 O 2.618468 5.253866 7.167499 3.026933 2.581028 17 S 1.843884 4.237794 5.933281 2.425258 1.687776 18 H 3.931657 5.566770 5.932345 5.007378 1.994195 19 H 1.110156 3.377020 5.263835 1.752177 3.137483 16 17 18 19 16 O 0.000000 17 S 1.461702 0.000000 18 H 4.359637 3.582359 0.000000 19 H 2.683615 2.450748 4.091892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865970 0.6968594 0.5727709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707336401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782264800592E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110486 0.000079556 0.000383558 2 6 -0.000018487 0.000012172 0.000247981 3 6 -0.000007373 -0.000037479 -0.000090268 4 6 -0.000013375 -0.000045874 -0.000261178 5 6 -0.000112545 0.000022870 -0.000177844 6 6 -0.000113786 0.000076475 0.000161165 7 1 0.000014806 -0.000002592 -0.000029605 8 1 0.000003596 0.000004663 0.000059476 9 1 0.000003199 -0.000003182 0.000034765 10 6 0.000058237 -0.000069801 -0.000259930 11 6 0.000000134 -0.000197225 -0.000402634 12 1 -0.000013686 0.000007074 -0.000029728 13 1 -0.000011096 0.000010699 0.000021626 14 1 -0.000009272 0.000016447 -0.000061896 15 8 -0.000094430 -0.000220250 -0.000511812 16 8 -0.000280472 0.000408304 0.000794023 17 16 0.000714241 -0.000004654 0.000202635 18 1 0.000004631 -0.000006771 -0.000023181 19 1 -0.000013837 -0.000050433 -0.000057152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794023 RMS 0.000206862 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025560825 at pt 95 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.83569 # 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 -3.204557 0.306383 -0.253184 2 6 0 -2.156990 1.203031 -0.027287 3 6 0 -0.872841 0.723778 0.254291 4 6 0 -0.633569 -0.664809 0.303537 5 6 0 -1.690557 -1.558803 0.074130 6 6 0 -2.969977 -1.072109 -0.202256 7 1 0 0.678423 1.637093 1.485149 8 1 0 -4.202880 0.680904 -0.472650 9 1 0 -2.340619 2.275775 -0.075757 10 6 0 0.290768 1.654813 0.448741 11 6 0 0.736158 -1.150478 0.592330 12 1 0 -1.515391 -2.632141 0.113437 13 1 0 -3.788102 -1.769057 -0.380210 14 1 0 0.856935 -2.235865 0.424116 15 8 0 1.336004 1.294775 -0.461451 16 8 0 3.199694 -0.312767 0.314637 17 16 0 1.963902 -0.270952 -0.465342 18 1 0 0.069775 2.703263 0.163645 19 1 0 0.994851 -1.003154 1.662045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397285 0.000000 3 C 2.422529 1.399288 0.000000 4 C 2.804128 2.432916 1.409911 0.000000 5 C 2.424510 2.802780 2.431315 1.403238 0.000000 6 C 1.399236 2.422360 2.798504 2.424979 1.396487 7 H 4.457591 3.242751 2.180728 2.901082 4.220994 8 H 1.088614 2.157923 3.408730 3.892736 3.409842 9 H 2.157863 1.089425 2.161481 3.421245 3.892176 10 C 3.811595 2.534211 1.502872 2.501225 3.793852 11 C 4.285624 3.780640 2.493188 1.481698 2.514797 12 H 3.409195 3.891015 3.419781 2.164288 1.088247 13 H 2.159655 3.408576 3.887873 3.411444 2.156462 14 H 4.839161 4.594944 3.432266 2.168953 2.659063 15 O 4.651557 3.521068 2.391092 2.881734 4.194022 16 O 6.459117 5.577510 4.202810 3.849410 5.052227 17 S 5.204929 4.398439 3.091031 2.737362 3.912117 18 H 4.079219 2.691771 2.194335 3.443570 4.612157 19 H 4.797709 4.201808 2.907291 2.147503 3.168854 6 7 8 9 10 6 C 0.000000 7 H 4.847467 0.000000 8 H 2.160143 5.345502 0.000000 9 H 3.408874 3.458173 2.483778 0.000000 10 C 4.300275 1.106676 4.689385 2.754068 0.000000 11 C 3.791167 2.927629 5.374220 4.653183 2.844055 12 H 2.156196 4.992070 4.306084 4.980405 4.663970 13 H 1.089372 5.918721 2.486542 4.306804 5.389548 14 H 4.048694 4.019634 5.908761 5.552398 3.931733 15 O 4.920447 2.082989 5.572809 3.824746 1.431990 16 O 6.237677 3.395418 7.510347 6.127645 3.514428 17 S 5.005420 3.016207 6.239814 5.016622 2.709888 18 H 4.860804 1.803758 4.769737 2.459687 1.108768 19 H 4.381807 2.665018 5.865951 4.989658 3.005433 11 12 13 14 15 11 C 0.000000 12 H 2.737542 0.000000 13 H 4.668769 2.480689 0.000000 14 H 1.104965 2.425178 4.737216 0.000000 15 O 2.729383 4.886882 5.970772 3.671397 0.000000 16 O 2.616846 5.258517 7.171672 3.032954 2.580667 17 S 1.843798 4.244488 5.944502 2.424334 1.686941 18 H 3.934356 5.566131 5.931327 5.008239 1.994473 19 H 1.110368 3.369436 5.256810 1.752446 3.147395 16 17 18 19 16 O 0.000000 17 S 1.461950 0.000000 18 H 4.349211 3.581801 0.000000 19 H 2.674598 2.449684 4.103473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913492 0.6959589 0.5721254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652292447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783307147917E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096225 0.000071409 0.000355142 2 6 -0.000011092 0.000009032 0.000229942 3 6 -0.000006308 -0.000034300 -0.000084453 4 6 -0.000011094 -0.000041915 -0.000240585 5 6 -0.000104344 0.000022440 -0.000163986 6 6 -0.000099736 0.000070492 0.000149171 7 1 0.000013408 -0.000001815 -0.000027780 8 1 0.000005282 0.000003510 0.000055196 9 1 0.000003792 -0.000003647 0.000032252 10 6 0.000054210 -0.000063601 -0.000243608 11 6 0.000002769 -0.000184303 -0.000373446 12 1 -0.000012965 0.000007203 -0.000027460 13 1 -0.000009566 0.000009883 0.000019958 14 1 -0.000008638 0.000018735 -0.000057401 15 8 -0.000080572 -0.000205604 -0.000468269 16 8 -0.000286273 0.000379822 0.000721340 17 16 0.000656486 -0.000003602 0.000202668 18 1 0.000004277 -0.000006394 -0.000022178 19 1 -0.000013411 -0.000047345 -0.000056505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721340 RMS 0.000191031 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028064369 at pt 143 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.10493 # 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 -3.207734 0.308883 -0.241851 2 6 0 -2.157850 1.203720 -0.020072 3 6 0 -0.872214 0.722512 0.251729 4 6 0 -0.633795 -0.666306 0.295786 5 6 0 -1.693085 -1.558499 0.069073 6 6 0 -2.973804 -1.069975 -0.197612 7 1 0 0.683903 1.636716 1.476050 8 1 0 -4.207241 0.684966 -0.453051 9 1 0 -2.340778 2.276786 -0.063881 10 6 0 0.292572 1.653046 0.441016 11 6 0 0.735490 -1.156176 0.580079 12 1 0 -1.518633 -2.632129 0.103445 13 1 0 -3.793534 -1.765683 -0.372966 14 1 0 0.854152 -2.240186 0.401294 15 8 0 1.333897 1.290275 -0.472736 16 8 0 3.195686 -0.303786 0.333680 17 16 0 1.970656 -0.270989 -0.463973 18 1 0 0.071240 2.701166 0.155038 19 1 0 0.992138 -1.020023 1.651983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397203 0.000000 3 C 2.422677 1.399391 0.000000 4 C 2.804498 2.433003 1.409823 0.000000 5 C 2.424449 2.802464 2.431091 1.403389 0.000000 6 C 1.399260 2.422187 2.798499 2.425290 1.396431 7 H 4.456362 3.240590 2.180879 2.904008 4.223630 8 H 1.088604 2.157911 3.408889 3.893097 3.409799 9 H 2.157760 1.089428 2.161494 3.421248 3.891862 10 C 3.811197 2.533587 1.502814 2.501728 3.794100 11 C 4.286139 3.781628 2.494393 1.481803 2.514153 12 H 3.409082 3.890706 3.419570 2.164346 1.088254 13 H 2.159670 3.408423 3.887861 3.411716 2.156435 14 H 4.838420 4.594583 3.432243 2.168460 2.657721 15 O 4.652188 3.522030 2.390425 2.879349 4.191860 16 O 6.458358 5.572976 4.196167 3.846789 5.054147 17 S 5.215488 4.406401 3.095349 2.741656 3.919798 18 H 4.078261 2.691069 2.194203 3.443364 4.611397 19 H 4.794947 4.202763 2.910833 2.146636 3.163223 6 7 8 9 10 6 C 0.000000 7 H 4.848314 0.000000 8 H 2.160193 5.343271 0.000000 9 H 3.408726 3.453950 2.483752 0.000000 10 C 4.300221 1.106663 4.688800 2.752908 0.000000 11 C 3.790924 2.933542 5.374733 4.654389 2.847323 12 H 2.156034 4.995823 4.305975 4.980097 4.664455 13 H 1.089364 5.919681 2.486614 4.306691 5.389484 14 H 4.047386 4.026718 5.907971 5.552207 3.933727 15 O 4.919631 2.083334 5.574136 3.826696 1.432097 16 O 6.239546 3.373368 7.509987 6.121261 3.502682 17 S 5.015677 3.009777 6.251430 5.023912 2.708667 18 H 4.859852 1.803742 4.768672 2.458832 1.108750 19 H 4.376322 2.680339 5.862737 4.992140 3.016808 11 12 13 14 15 11 C 0.000000 12 H 2.736181 0.000000 13 H 4.668175 2.480498 0.000000 14 H 1.105044 2.423312 4.735569 0.000000 15 O 2.729769 4.884073 5.969873 3.668548 0.000000 16 O 2.615310 5.262984 7.175353 3.039244 2.580232 17 S 1.843702 4.251128 5.955525 2.423429 1.686145 18 H 3.937129 5.565465 5.930262 5.009048 1.994747 19 H 1.110578 3.361670 5.249674 1.752731 3.157326 16 17 18 19 16 O 0.000000 17 S 1.462199 0.000000 18 H 4.338642 3.581153 0.000000 19 H 2.665810 2.448637 4.115355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958169 0.6951131 0.5715287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614781867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784266203991E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-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 -0.000083011 0.000063505 0.000326690 2 6 -0.000004547 0.000005881 0.000210959 3 6 -0.000005777 -0.000031168 -0.000079268 4 6 -0.000009100 -0.000038136 -0.000220498 5 6 -0.000096694 0.000021939 -0.000149608 6 6 -0.000086608 0.000064300 0.000138219 7 1 0.000011963 -0.000001117 -0.000025838 8 1 0.000006855 0.000002397 0.000050923 9 1 0.000004294 -0.000004053 0.000029587 10 6 0.000049690 -0.000057493 -0.000226696 11 6 0.000005321 -0.000171371 -0.000344720 12 1 -0.000012270 0.000007270 -0.000025093 13 1 -0.000008094 0.000009071 0.000018490 14 1 -0.000008023 0.000021182 -0.000052890 15 8 -0.000066720 -0.000189902 -0.000424420 16 8 -0.000288956 0.000349674 0.000649483 17 16 0.000600802 -0.000001733 0.000201793 18 1 0.000003896 -0.000006017 -0.000021060 19 1 -0.000013022 -0.000044227 -0.000056054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649483 RMS 0.000175354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031072977 at pt 143 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.37417 # 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 -3.210758 0.311334 -0.230484 2 6 0 -2.158576 1.204366 -0.012875 3 6 0 -0.871511 0.721235 0.249105 4 6 0 -0.633990 -0.667800 0.288020 5 6 0 -1.695581 -1.558190 0.064062 6 6 0 -2.977536 -1.067865 -0.192912 7 1 0 0.689264 1.636573 1.466885 8 1 0 -4.211388 0.688956 -0.433400 9 1 0 -2.340769 2.277740 -0.052039 10 6 0 0.294385 1.651334 0.433183 11 6 0 0.734839 -1.161922 0.567697 12 1 0 -1.521885 -2.632095 0.093525 13 1 0 -3.798860 -1.762337 -0.365635 14 1 0 0.851374 -2.244402 0.378094 15 8 0 1.331955 1.285785 -0.483889 16 8 0 3.191271 -0.294775 0.352638 17 16 0 1.977314 -0.271000 -0.462527 18 1 0 0.072681 2.699069 0.146143 19 1 0 0.989416 -1.037188 1.641700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397121 0.000000 3 C 2.422829 1.399495 0.000000 4 C 2.804868 2.433086 1.409734 0.000000 5 C 2.424384 2.802142 2.430867 1.403541 0.000000 6 C 1.399283 2.422012 2.798500 2.425604 1.396375 7 H 4.455052 3.238315 2.181020 2.907037 4.226336 8 H 1.088593 2.157898 3.409052 3.893458 3.409753 9 H 2.157655 1.089430 2.161507 3.421248 3.891542 10 C 3.810785 2.532936 1.502758 2.502266 3.794372 11 C 4.286643 3.782623 2.495624 1.481914 2.513488 12 H 3.408966 3.890390 3.419359 2.164403 1.088261 13 H 2.159686 3.408269 3.887854 3.411990 2.156408 14 H 4.837672 4.594198 3.432197 2.167970 2.656405 15 O 4.652957 3.523108 2.389824 2.877026 4.189800 16 O 6.457041 5.567934 4.189176 3.843949 5.055771 17 S 5.225806 4.414123 3.099476 2.745848 3.927380 18 H 4.077266 2.690341 2.194066 3.443156 4.610612 19 H 4.792186 4.203812 2.914519 2.145774 3.157467 6 7 8 9 10 6 C 0.000000 7 H 4.849158 0.000000 8 H 2.160242 5.340922 0.000000 9 H 3.408575 3.449540 2.483724 0.000000 10 C 4.300175 1.106656 4.688191 2.751702 0.000000 11 C 3.790660 2.939760 5.375231 4.655610 2.850702 12 H 2.155872 4.999683 4.305864 4.979783 4.664973 13 H 1.089357 5.920640 2.486687 4.306576 5.389426 14 H 4.046090 4.034070 5.907172 5.551987 3.935738 15 O 4.918948 2.083657 5.575608 3.828755 1.432201 16 O 6.240951 3.351372 7.508991 6.114332 3.490813 17 S 5.025756 3.003421 6.262779 5.030945 2.707381 18 H 4.858865 1.803727 4.767565 2.457954 1.108735 19 H 4.370749 2.696230 5.859520 4.994760 3.028487 11 12 13 14 15 11 C 0.000000 12 H 2.734786 0.000000 13 H 4.667551 2.480307 0.000000 14 H 1.105122 2.421496 4.733941 0.000000 15 O 2.730138 4.881352 5.969112 3.665542 0.000000 16 O 2.613858 5.267262 7.178551 3.045786 2.579730 17 S 1.843597 4.257741 5.966378 2.422541 1.685385 18 H 3.939976 5.564775 5.929156 5.009798 1.995014 19 H 1.110788 3.353685 5.242406 1.753032 3.167281 16 17 18 19 16 O 0.000000 17 S 1.462447 0.000000 18 H 4.327972 3.580421 0.000000 19 H 2.657259 2.447603 4.127555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999957 0.6943189 0.5709768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592108412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785142423759E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-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 -0.000070779 0.000055867 0.000298237 2 6 0.000001173 0.000002808 0.000191392 3 6 -0.000005741 -0.000028033 -0.000074382 4 6 -0.000007349 -0.000034538 -0.000200747 5 6 -0.000089430 0.000021391 -0.000134928 6 6 -0.000074254 0.000057993 0.000127922 7 1 0.000010503 -0.000000508 -0.000023817 8 1 0.000008324 0.000001332 0.000046650 9 1 0.000004705 -0.000004399 0.000026844 10 6 0.000044852 -0.000051524 -0.000209279 11 6 0.000007762 -0.000158386 -0.000316232 12 1 -0.000011587 0.000007286 -0.000022674 13 1 -0.000006660 0.000008270 0.000017142 14 1 -0.000007419 0.000023791 -0.000048310 15 8 -0.000053315 -0.000173462 -0.000380831 16 8 -0.000288650 0.000318320 0.000578652 17 16 0.000547029 0.000000503 0.000199971 18 1 0.000003500 -0.000005648 -0.000019822 19 1 -0.000012664 -0.000041062 -0.000055786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578652 RMS 0.000159877 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034729660 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.64341 # 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 -3.213632 0.313731 -0.219085 2 6 0 -2.159171 1.204967 -0.005722 3 6 0 -0.870732 0.719948 0.246400 4 6 0 -0.634155 -0.669291 0.280230 5 6 0 -1.698053 -1.557879 0.059115 6 6 0 -2.981180 -1.065784 -0.188126 7 1 0 0.694476 1.636668 1.457665 8 1 0 -4.215327 0.692868 -0.413701 9 1 0 -2.340593 2.278632 -0.040274 10 6 0 0.296199 1.649681 0.425245 11 6 0 0.734204 -1.167714 0.555159 12 1 0 -1.525153 -2.632043 0.083715 13 1 0 -3.804092 -1.759027 -0.358164 14 1 0 0.848601 -2.248501 0.354471 15 8 0 1.330194 1.281324 -0.494889 16 8 0 3.186453 -0.285764 0.371509 17 16 0 1.983881 -0.270975 -0.461005 18 1 0 0.074086 2.696975 0.136962 19 1 0 0.986685 -1.054676 1.631165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397038 0.000000 3 C 2.422988 1.399601 0.000000 4 C 2.805237 2.433163 1.409644 0.000000 5 C 2.424315 2.801812 2.430643 1.403695 0.000000 6 C 1.399305 2.421834 2.798507 2.425921 1.396317 7 H 4.453646 3.235918 2.181150 2.910165 4.229097 8 H 1.088582 2.157886 3.409220 3.893817 3.409705 9 H 2.157547 1.089434 2.161520 3.421243 3.891215 10 C 3.810359 2.532260 1.502703 2.502842 3.794671 11 C 4.287138 3.783625 2.496882 1.482032 2.512800 12 H 3.408846 3.890067 3.419148 2.164461 1.088268 13 H 2.159702 3.408114 3.887854 3.412268 2.156382 14 H 4.836914 4.593786 3.432124 2.167482 2.655116 15 O 4.653887 3.524312 2.389295 2.874782 4.187872 16 O 6.455175 5.562398 4.181849 3.840894 5.057100 17 S 5.235891 4.421602 3.103413 2.749945 3.934880 18 H 4.076238 2.689588 2.193922 3.442946 4.609806 19 H 4.789429 4.204972 2.918366 2.144917 3.151566 6 7 8 9 10 6 C 0.000000 7 H 4.849982 0.000000 8 H 2.160292 5.338439 0.000000 9 H 3.408421 3.444935 2.483692 0.000000 10 C 4.300138 1.106655 4.687556 2.750447 0.000000 11 C 3.790375 2.946295 5.375715 4.656847 2.854196 12 H 2.155708 5.003637 4.305751 4.979462 4.665524 13 H 1.089349 5.921578 2.486763 4.306458 5.389378 14 H 4.044806 4.041699 5.906362 5.551731 3.937762 15 O 4.918431 2.083956 5.577246 3.830923 1.432298 16 O 6.241900 3.329479 7.507371 6.106875 3.478850 17 S 5.035674 2.997160 6.273868 5.037717 2.706036 18 H 4.857848 1.803715 4.766418 2.457051 1.108723 19 H 4.365077 2.712715 5.856305 4.997542 3.040487 11 12 13 14 15 11 C 0.000000 12 H 2.733352 0.000000 13 H 4.666898 2.480116 0.000000 14 H 1.105198 2.419736 4.732334 0.000000 15 O 2.730493 4.878753 5.968527 3.662377 0.000000 16 O 2.612486 5.271345 7.181270 3.052568 2.579168 17 S 1.843481 4.264350 5.977082 2.421666 1.684663 18 H 3.942900 5.564066 5.928015 5.010480 1.995271 19 H 1.110996 3.345447 5.234986 1.753348 3.177263 16 17 18 19 16 O 0.000000 17 S 1.462695 0.000000 18 H 4.317241 3.579610 0.000000 19 H 2.648950 2.446582 4.140092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038801 0.6935741 0.5704667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582019891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785936469823E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-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 -0.000059452 0.000048551 0.000269819 2 6 0.000006082 -0.000000112 0.000171606 3 6 -0.000006163 -0.000024893 -0.000069574 4 6 -0.000005787 -0.000031088 -0.000181243 5 6 -0.000082452 0.000020818 -0.000120199 6 6 -0.000062566 0.000051645 0.000117985 7 1 0.000009064 0.000000013 -0.000021748 8 1 0.000009684 0.000000322 0.000042378 9 1 0.000005023 -0.000004686 0.000024070 10 6 0.000039835 -0.000045733 -0.000191406 11 6 0.000010102 -0.000145364 -0.000287773 12 1 -0.000010904 0.000007248 -0.000020244 13 1 -0.000005258 0.000007484 0.000015865 14 1 -0.000006832 0.000026546 -0.000043632 15 8 -0.000040705 -0.000156639 -0.000338013 16 8 -0.000285447 0.000286208 0.000509045 17 16 0.000495006 0.000002798 0.000197205 18 1 0.000003102 -0.000005288 -0.000018468 19 1 -0.000012331 -0.000037829 -0.000055674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509045 RMS 0.000144651 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039214404 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.91265 # 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 -3.216361 0.316070 -0.207659 2 6 0 -2.159635 1.205520 0.001368 3 6 0 -0.869882 0.718650 0.243600 4 6 0 -0.634291 -0.670778 0.272410 5 6 0 -1.700502 -1.557568 0.054253 6 6 0 -2.984741 -1.063738 -0.183233 7 1 0 0.699515 1.637003 1.448400 8 1 0 -4.219060 0.696695 -0.393961 9 1 0 -2.340252 2.279462 -0.028622 10 6 0 0.298005 1.648090 0.417204 11 6 0 0.733585 -1.173551 0.542444 12 1 0 -1.528440 -2.631974 0.074049 13 1 0 -3.809236 -1.755759 -0.350507 14 1 0 0.845834 -2.252467 0.330384 15 8 0 1.328626 1.276911 -0.505716 16 8 0 3.181234 -0.276782 0.390292 17 16 0 1.990362 -0.270907 -0.459406 18 1 0 0.075446 2.694887 0.127502 19 1 0 0.983944 -1.072507 1.620351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396955 0.000000 3 C 2.423152 1.399708 0.000000 4 C 2.805605 2.433235 1.409554 0.000000 5 C 2.424241 2.801474 2.430421 1.403850 0.000000 6 C 1.399326 2.421654 2.798521 2.426240 1.396258 7 H 4.452132 3.233391 2.181266 2.913390 4.231904 8 H 1.088572 2.157873 3.409392 3.894175 3.409652 9 H 2.157436 1.089438 2.161534 3.421234 3.890880 10 C 3.809921 2.531558 1.502651 2.503456 3.794998 11 C 4.287622 3.784636 2.498167 1.482156 2.512087 12 H 3.408724 3.889736 3.418936 2.164518 1.088276 13 H 2.159718 3.407957 3.887861 3.412548 2.156355 14 H 4.836145 4.593340 3.432018 2.166996 2.653857 15 O 4.654993 3.525649 2.388843 2.872632 4.186102 16 O 6.452770 5.556381 4.174201 3.837625 5.058131 17 S 5.245749 4.428841 3.107159 2.753953 3.942311 18 H 4.075180 2.688812 2.193772 3.442735 4.608983 19 H 4.786682 4.206258 2.922389 2.144065 3.145505 6 7 8 9 10 6 C 0.000000 7 H 4.850770 0.000000 8 H 2.160341 5.335808 0.000000 9 H 3.408263 3.440135 2.483655 0.000000 10 C 4.300111 1.106661 4.686898 2.749144 0.000000 11 C 3.790068 2.953156 5.376185 4.658099 2.857809 12 H 2.155544 5.007673 4.305636 4.979135 4.666112 13 H 1.089342 5.922477 2.486841 4.306337 5.389341 14 H 4.043536 4.049611 5.905538 5.551433 3.939797 15 O 4.918106 2.084231 5.579064 3.833196 1.432388 16 O 6.242394 3.307733 7.505136 6.098909 3.466824 17 S 5.045444 2.991009 6.284700 5.044222 2.704638 18 H 4.856805 1.803705 4.765235 2.456124 1.108713 19 H 4.359295 2.729819 5.853100 5.000508 3.052822 11 12 13 14 15 11 C 0.000000 12 H 2.731877 0.000000 13 H 4.666214 2.479925 0.000000 14 H 1.105273 2.418038 4.730751 0.000000 15 O 2.730838 4.876303 5.968149 3.659052 0.000000 16 O 2.611193 5.275222 7.183511 3.059578 2.578556 17 S 1.843355 4.270969 5.987652 2.420804 1.683978 18 H 3.945901 5.563339 5.926845 5.011084 1.995515 19 H 1.111203 3.336924 5.227398 1.753681 3.187276 16 17 18 19 16 O 0.000000 17 S 1.462942 0.000000 18 H 4.306484 3.578729 0.000000 19 H 2.640891 2.445573 4.152977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074638 0.6928769 0.5699960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582658079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786649234895E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-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 -0.000048991 0.000041605 0.000241523 2 6 0.000010208 -0.000002838 0.000151899 3 6 -0.000006993 -0.000021731 -0.000064654 4 6 -0.000004392 -0.000027791 -0.000161925 5 6 -0.000075680 0.000020235 -0.000105629 6 6 -0.000051466 0.000045330 0.000108135 7 1 0.000007671 0.000000442 -0.000019659 8 1 0.000010929 -0.000000627 0.000038122 9 1 0.000005252 -0.000004913 0.000021305 10 6 0.000034748 -0.000040163 -0.000173159 11 6 0.000012354 -0.000132331 -0.000259220 12 1 -0.000010214 0.000007166 -0.000017831 13 1 -0.000003885 0.000006717 0.000014615 14 1 -0.000006262 0.000029437 -0.000038824 15 8 -0.000029151 -0.000139747 -0.000296369 16 8 -0.000279508 0.000253786 0.000440825 17 16 0.000444684 0.000004876 0.000193551 18 1 0.000002714 -0.000004942 -0.000017005 19 1 -0.000012019 -0.000034509 -0.000055698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444684 RMS 0.000129741 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 = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044799483 at pt 143 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 13.18189 # 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 -3.218946 0.318347 -0.196209 2 6 0 -2.159973 1.206024 0.008375 3 6 0 -0.868963 0.717342 0.240696 4 6 0 -0.634401 -0.672259 0.264558 5 6 0 -1.702932 -1.557259 0.049491 6 6 0 -2.988222 -1.061731 -0.178215 7 1 0 0.704362 1.637579 1.439100 8 1 0 -4.222588 0.700432 -0.374192 9 1 0 -2.339748 2.280228 -0.017115 10 6 0 0.299797 1.646566 0.409065 11 6 0 0.732982 -1.179430 0.529534 12 1 0 -1.531748 -2.631890 0.064557 13 1 0 -3.814297 -1.752541 -0.342628 14 1 0 0.843071 -2.256286 0.305797 15 8 0 1.327261 1.272561 -0.516359 16 8 0 3.175620 -0.267856 0.408984 17 16 0 1.996758 -0.270789 -0.457730 18 1 0 0.076749 2.692808 0.117766 19 1 0 0.981195 -1.090697 1.609232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396870 0.000000 3 C 2.423324 1.399818 0.000000 4 C 2.805972 2.433300 1.409461 0.000000 5 C 2.424163 2.801127 2.430201 1.404008 0.000000 6 C 1.399347 2.421471 2.798543 2.426563 1.396198 7 H 4.450500 3.230732 2.181367 2.916709 4.234746 8 H 1.088561 2.157860 3.409570 3.894531 3.409596 9 H 2.157323 1.089442 2.161547 3.421218 3.890538 10 C 3.809472 2.530830 1.502600 2.504109 3.795355 11 C 4.288096 3.785656 2.499480 1.482285 2.511348 12 H 3.408597 3.889397 3.418723 2.164575 1.088284 13 H 2.159736 3.407799 3.887876 3.412832 2.156329 14 H 4.835361 4.592855 3.431874 2.166509 2.652632 15 O 4.656287 3.527120 2.388472 2.870587 4.184511 16 O 6.449834 5.549897 4.166244 3.834143 5.058859 17 S 5.255382 4.435837 3.110717 2.757875 3.949681 18 H 4.074095 2.688015 2.193616 3.442523 4.608145 19 H 4.783953 4.207684 2.926599 2.143219 3.139269 6 7 8 9 10 6 C 0.000000 7 H 4.851511 0.000000 8 H 2.160391 5.333020 0.000000 9 H 3.408103 3.435137 2.483615 0.000000 10 C 4.300098 1.106673 4.686217 2.747791 0.000000 11 C 3.789739 2.960350 5.376642 4.659370 2.861541 12 H 2.155378 5.011779 4.305519 4.978799 4.666737 13 H 1.089335 5.923323 2.486922 4.306214 5.389318 14 H 4.042280 4.057807 5.904698 5.551087 3.941835 15 O 4.917993 2.084481 5.581072 3.835569 1.432470 16 O 6.242434 3.286174 7.502294 6.090450 3.454760 17 S 5.055071 2.984983 6.295277 5.050457 2.703195 18 H 4.855741 1.803699 4.764020 2.455173 1.108705 19 H 4.353398 2.747558 5.849912 5.003679 3.065504 11 12 13 14 15 11 C 0.000000 12 H 2.730357 0.000000 13 H 4.665498 2.479734 0.000000 14 H 1.105348 2.416411 4.729195 0.000000 15 O 2.731176 4.874027 5.968001 3.655563 0.000000 16 O 2.609977 5.278883 7.185273 3.066804 2.577901 17 S 1.843217 4.277609 5.998099 2.419951 1.683328 18 H 3.948978 5.562599 5.925650 5.011600 1.995744 19 H 1.111409 3.328090 5.219630 1.754029 3.197324 16 17 18 19 16 O 0.000000 17 S 1.463187 0.000000 18 H 4.295735 3.577784 0.000000 19 H 2.633089 2.444575 4.166222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107402 0.6922261 0.5695627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592541735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000119 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787281849116E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039355 0.000035078 0.000213449 2 6 0.000013564 -0.000005330 0.000132515 3 6 -0.000008170 -0.000018573 -0.000059480 4 6 -0.000003127 -0.000024628 -0.000142773 5 6 -0.000069088 0.000019652 -0.000091406 6 6 -0.000040899 0.000039110 0.000098187 7 1 0.000006346 0.000000778 -0.000017579 8 1 0.000012057 -0.000001511 0.000033895 9 1 0.000005393 -0.000005085 0.000018583 10 6 0.000029687 -0.000034860 -0.000154634 11 6 0.000014511 -0.000119326 -0.000230486 12 1 -0.000009516 0.000007046 -0.000015475 13 1 -0.000002540 0.000005976 0.000013356 14 1 -0.000005709 0.000032448 -0.000033866 15 8 -0.000018835 -0.000123058 -0.000256222 16 8 -0.000270976 0.000221470 0.000374185 17 16 0.000396037 0.000006520 0.000189036 18 1 0.000002345 -0.000004616 -0.000015444 19 1 -0.000011727 -0.000031091 -0.000055842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396037 RMS 0.000115214 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051869330 at pt 143 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 13.45113 # 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 -3.221387 0.320558 -0.184741 2 6 0 -2.160187 1.206477 0.015286 3 6 0 -0.867979 0.716027 0.237681 4 6 0 -0.634484 -0.673733 0.256672 5 6 0 -1.705341 -1.556955 0.044845 6 6 0 -2.991623 -1.059768 -0.173056 7 1 0 0.709004 1.638399 1.429773 8 1 0 -4.225912 0.704075 -0.354405 9 1 0 -2.339086 2.280929 -0.005780 10 6 0 0.301569 1.645114 0.400832 11 6 0 0.732395 -1.185348 0.516416 12 1 0 -1.535076 -2.631796 0.055268 13 1 0 -3.819273 -1.749380 -0.334500 14 1 0 0.840312 -2.259938 0.280684 15 8 0 1.326103 1.268288 -0.526806 16 8 0 3.169611 -0.259009 0.427584 17 16 0 2.003071 -0.270616 -0.455975 18 1 0 0.077990 2.690743 0.107761 19 1 0 0.978441 -1.109260 1.597784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396785 0.000000 3 C 2.423503 1.399930 0.000000 4 C 2.806337 2.433358 1.409367 0.000000 5 C 2.424079 2.800771 2.429981 1.404167 0.000000 6 C 1.399368 2.421287 2.798575 2.426890 1.396136 7 H 4.448745 3.227939 2.181451 2.920117 4.237614 8 H 1.088550 2.157846 3.409754 3.894885 3.409536 9 H 2.157206 1.089447 2.161561 3.421196 3.890186 10 C 3.809011 2.530077 1.502552 2.504801 3.795742 11 C 4.288562 3.786686 2.500823 1.482421 2.510583 12 H 3.408466 3.889049 3.418510 2.164633 1.088293 13 H 2.159755 3.407640 3.887900 3.413120 2.156303 14 H 4.834561 4.592327 3.431687 2.166021 2.651444 15 O 4.657775 3.528725 2.388185 2.868656 4.183113 16 O 6.446371 5.542959 4.157991 3.830450 5.059280 17 S 5.264790 4.442590 3.114089 2.761714 3.956995 18 H 4.072987 2.687198 2.193453 3.442309 4.607295 19 H 4.781247 4.209266 2.931010 2.142379 3.132847 6 7 8 9 10 6 C 0.000000 7 H 4.852197 0.000000 8 H 2.160440 5.330070 0.000000 9 H 3.407939 3.429943 2.483570 0.000000 10 C 4.300099 1.106692 4.685512 2.746389 0.000000 11 C 3.789386 2.967881 5.377086 4.660661 2.865394 12 H 2.155210 5.015947 4.305400 4.978456 4.667401 13 H 1.089327 5.924104 2.487005 4.306089 5.389308 14 H 4.041041 4.066287 5.903841 5.550686 3.943870 15 O 4.918104 2.084706 5.583272 3.838036 1.432544 16 O 6.242018 3.264833 7.498853 6.081516 3.442683 17 S 5.064561 2.979093 6.305598 5.056420 2.701712 18 H 4.854659 1.803696 4.762774 2.454200 1.108701 19 H 4.347382 2.765946 5.846752 5.007073 3.078542 11 12 13 14 15 11 C 0.000000 12 H 2.728789 0.000000 13 H 4.664748 2.479544 0.000000 14 H 1.105423 2.414862 4.727670 0.000000 15 O 2.731508 4.871941 5.968099 3.651906 0.000000 16 O 2.608835 5.282311 7.186549 3.074237 2.577212 17 S 1.843068 4.284276 6.008427 2.419107 1.682715 18 H 3.952129 5.561848 5.924437 5.012014 1.995956 19 H 1.111613 3.318921 5.211673 1.754393 3.207411 16 17 18 19 16 O 0.000000 17 S 1.463430 0.000000 18 H 4.285026 3.576783 0.000000 19 H 2.625552 2.443587 4.179832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137030 0.6916211 0.5691655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610529350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787835685459E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030532 0.000028988 0.000185710 2 6 0.000016197 -0.000007565 0.000113674 3 6 -0.000009645 -0.000015415 -0.000053981 4 6 -0.000001980 -0.000021619 -0.000123796 5 6 -0.000062633 0.000019082 -0.000077694 6 6 -0.000030858 0.000033056 0.000087998 7 1 0.000005103 0.000001021 -0.000015529 8 1 0.000013066 -0.000002325 0.000029715 9 1 0.000005450 -0.000005203 0.000015939 10 6 0.000024735 -0.000029859 -0.000135937 11 6 0.000016570 -0.000106408 -0.000201528 12 1 -0.000008806 0.000006893 -0.000013201 13 1 -0.000001226 0.000005267 0.000012063 14 1 -0.000005175 0.000035558 -0.000028745 15 8 -0.000009883 -0.000106803 -0.000217813 16 8 -0.000260024 0.000189643 0.000309303 17 16 0.000349089 0.000007569 0.000183703 18 1 0.000002004 -0.000004314 -0.000013796 19 1 -0.000011453 -0.000027568 -0.000056087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349089 RMS 0.000101150 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061001858 at pt 143 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 13.72037 # 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 -3.223685 0.322702 -0.173262 2 6 0 -2.160279 1.206881 0.022088 3 6 0 -0.866931 0.714707 0.234550 4 6 0 -0.634541 -0.675198 0.248754 5 6 0 -1.707729 -1.556656 0.040328 6 6 0 -2.994943 -1.057853 -0.167747 7 1 0 0.713431 1.639465 1.420426 8 1 0 -4.229032 0.707620 -0.334614 9 1 0 -2.338270 2.281566 0.005363 10 6 0 0.303316 1.643735 0.392510 11 6 0 0.731823 -1.191298 0.503079 12 1 0 -1.538418 -2.631691 0.046203 13 1 0 -3.824164 -1.746282 -0.326105 14 1 0 0.837558 -2.263406 0.255022 15 8 0 1.325157 1.264104 -0.537053 16 8 0 3.163214 -0.250264 0.446087 17 16 0 2.009301 -0.270384 -0.454143 18 1 0 0.079162 2.688693 0.097495 19 1 0 0.975683 -1.128204 1.585985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396699 0.000000 3 C 2.423689 1.400044 0.000000 4 C 2.806701 2.433408 1.409270 0.000000 5 C 2.423991 2.800406 2.429764 1.404330 0.000000 6 C 1.399388 2.421100 2.798615 2.427220 1.396073 7 H 4.446864 3.225009 2.181519 2.923612 4.240504 8 H 1.088539 2.157832 3.409944 3.895237 3.409472 9 H 2.157086 1.089453 2.161576 3.421167 3.889827 10 C 3.808539 2.529299 1.502506 2.505532 3.796161 11 C 4.289019 3.787727 2.502195 1.482563 2.509788 12 H 3.408332 3.888693 3.418296 2.164691 1.088302 13 H 2.159775 3.407480 3.887933 3.413411 2.156276 14 H 4.833744 4.591751 3.431452 2.165530 2.650297 15 O 4.659458 3.530464 2.387982 2.866845 4.181919 16 O 6.442388 5.535577 4.149456 3.826545 5.059385 17 S 5.273973 4.449102 3.117277 2.765472 3.964253 18 H 4.071858 2.686363 2.193285 3.442094 4.606434 19 H 4.778574 4.211016 2.935630 2.141547 3.126232 6 7 8 9 10 6 C 0.000000 7 H 4.852820 0.000000 8 H 2.160490 5.326954 0.000000 9 H 3.407772 3.424555 2.483520 0.000000 10 C 4.300114 1.106718 4.684784 2.744939 0.000000 11 C 3.789010 2.975750 5.377518 4.661972 2.869366 12 H 2.155041 5.020168 4.305278 4.978105 4.668103 13 H 1.089320 5.924814 2.487091 4.305962 5.389315 14 H 4.039821 4.075043 5.902965 5.550224 3.945893 15 O 4.918448 2.084905 5.585666 3.840591 1.432608 16 O 6.241144 3.243740 7.494820 6.072126 3.430614 17 S 5.073912 2.973350 6.315661 5.062111 2.700195 18 H 4.853564 1.803698 4.761502 2.453206 1.108700 19 H 4.341243 2.784992 5.843630 5.010707 3.091943 11 12 13 14 15 11 C 0.000000 12 H 2.727171 0.000000 13 H 4.663965 2.479354 0.000000 14 H 1.105499 2.413401 4.726180 0.000000 15 O 2.731835 4.870059 5.968452 3.648077 0.000000 16 O 2.607768 5.285494 7.187335 3.081869 2.576495 17 S 1.842907 4.290971 6.018636 2.418271 1.682136 18 H 3.955351 5.561087 5.923208 5.012312 1.996148 19 H 1.111815 3.309397 5.203521 1.754771 3.217540 16 17 18 19 16 O 0.000000 17 S 1.463671 0.000000 18 H 4.274384 3.575734 0.000000 19 H 2.618289 2.442609 4.193812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163460 0.6910613 0.5688034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635786867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788312355326E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022507 0.000023347 0.000158423 2 6 0.000018150 -0.000009527 0.000095549 3 6 -0.000011373 -0.000012272 -0.000048115 4 6 -0.000000931 -0.000018779 -0.000105043 5 6 -0.000056307 0.000018534 -0.000064635 6 6 -0.000021349 0.000027235 0.000077492 7 1 0.000003951 0.000001171 -0.000013529 8 1 0.000013951 -0.000003067 0.000025600 9 1 0.000005429 -0.000005274 0.000013398 10 6 0.000019956 -0.000025199 -0.000117177 11 6 0.000018526 -0.000093645 -0.000172350 12 1 -0.000008088 0.000006715 -0.000011029 13 1 0.000000050 0.000004596 0.000010722 14 1 -0.000004661 0.000038748 -0.000023452 15 8 -0.000002360 -0.000091174 -0.000181324 16 8 -0.000246826 0.000158643 0.000246362 17 16 0.000303891 0.000007921 0.000177600 18 1 0.000001697 -0.000004039 -0.000012073 19 1 -0.000011198 -0.000023934 -0.000056418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303891 RMS 0.000087647 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.073090982 at pt 286 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 13.98962 # 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 -3.225840 0.324775 -0.161779 2 6 0 -2.160252 1.207236 0.028774 3 6 0 -0.865824 0.713383 0.231304 4 6 0 -0.634572 -0.676650 0.240806 5 6 0 -1.710092 -1.556364 0.035951 6 6 0 -2.998178 -1.055990 -0.162282 7 1 0 0.717638 1.640778 1.411065 8 1 0 -4.231947 0.711063 -0.314835 9 1 0 -2.337304 2.282140 0.016296 10 6 0 0.305035 1.642435 0.384102 11 6 0 0.731268 -1.197276 0.489514 12 1 0 -1.541772 -2.631579 0.037385 13 1 0 -3.828962 -1.743252 -0.317429 14 1 0 0.834809 -2.266668 0.228796 15 8 0 1.324422 1.260018 -0.547096 16 8 0 3.156429 -0.241640 0.464489 17 16 0 2.015447 -0.270092 -0.452231 18 1 0 0.080260 2.686662 0.086973 19 1 0 0.972927 -1.147536 1.573813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396612 0.000000 3 C 2.423883 1.400162 0.000000 4 C 2.807062 2.433451 1.409170 0.000000 5 C 2.423896 2.800032 2.429548 1.404495 0.000000 6 C 1.399408 2.420912 2.798665 2.427553 1.396007 7 H 4.444853 3.221946 2.181569 2.927191 4.243409 8 H 1.088528 2.157817 3.410140 3.895586 3.409402 9 H 2.156962 1.089459 2.161592 3.421131 3.889459 10 C 3.808057 2.528497 1.502463 2.506302 3.796611 11 C 4.289468 3.788779 2.503596 1.482710 2.508965 12 H 3.408194 3.888328 3.418082 2.164750 1.088312 13 H 2.159796 3.407320 3.887976 3.413707 2.156250 14 H 4.832908 4.591123 3.431161 2.165037 2.649197 15 O 4.661334 3.532331 2.387863 2.865158 4.180936 16 O 6.437888 5.527765 4.140648 3.822428 5.059167 17 S 5.282927 4.455370 3.120283 2.769150 3.971455 18 H 4.070711 2.685514 2.193111 3.441877 4.605566 19 H 4.775942 4.212945 2.940468 2.140722 3.119415 6 7 8 9 10 6 C 0.000000 7 H 4.853376 0.000000 8 H 2.160540 5.323672 0.000000 9 H 3.407602 3.418975 2.483465 0.000000 10 C 4.300145 1.106751 4.684033 2.743439 0.000000 11 C 3.788611 2.983956 5.377940 4.663304 2.873455 12 H 2.154871 5.024437 4.305154 4.977746 4.668844 13 H 1.089312 5.925446 2.487180 4.305833 5.389337 14 H 4.038623 4.084069 5.902070 5.549695 3.947894 15 O 4.919029 2.085080 5.588249 3.843225 1.432662 16 O 6.239808 3.222919 7.490199 6.062297 3.418574 17 S 5.083123 2.967761 6.325462 5.067528 2.698651 18 H 4.852459 1.803703 4.760207 2.452193 1.108702 19 H 4.334983 2.804702 5.840555 5.014595 3.105709 11 12 13 14 15 11 C 0.000000 12 H 2.725502 0.000000 13 H 4.663148 2.479164 0.000000 14 H 1.105574 2.412040 4.724731 0.000000 15 O 2.732158 4.868389 5.969065 3.644070 0.000000 16 O 2.606774 5.288414 7.187623 3.089694 2.575758 17 S 1.842734 4.297692 6.028722 2.417441 1.681591 18 H 3.958640 5.560319 5.921968 5.012479 1.996321 19 H 1.112015 3.299501 5.195171 1.755165 3.227711 16 17 18 19 16 O 0.000000 17 S 1.463908 0.000000 18 H 4.263835 3.574645 0.000000 19 H 2.611309 2.441642 4.208162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186637 0.6905467 0.5684758 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667743118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\DA_exo_complete\DA_exo_PM6_IRC_attempt1.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788713702221E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-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 -0.000015279 0.000018171 0.000131699 2 6 0.000019463 -0.000011212 0.000078269 3 6 -0.000013298 -0.000009171 -0.000041881 4 6 0.000000024 -0.000016119 -0.000086551 5 6 -0.000050128 0.000018012 -0.000052346 6 6 -0.000012383 0.000021692 0.000066640 7 1 0.000002893 0.000001227 -0.000011595 8 1 0.000014712 -0.000003736 0.000021594 9 1 0.000005340 -0.000005300 0.000010970 10 6 0.000015410 -0.000020916 -0.000098478 11 6 0.000020390 -0.000081097 -0.000143016 12 1 -0.000007362 0.000006516 -0.000008986 13 1 0.000001285 0.000003967 0.000009315 14 1 -0.000004165 0.000041993 -0.000017986 15 8 0.000003735 -0.000076360 -0.000146871 16 8 -0.000231542 0.000128763 0.000185570 17 16 0.000260443 0.000007554 0.000170764 18 1 0.000001427 -0.000003794 -0.000010290 19 1 -0.000010966 -0.000020190 -0.000056820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260443 RMS 0.000074826 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089602793 at pt 380 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 14.25886 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001353 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.25886 2 -0.07510 -13.98962 3 -0.07506 -13.72037 4 -0.07500 -13.45113 5 -0.07494 -13.18189 6 -0.07487 -12.91265 7 -0.07479 -12.64341 8 -0.07470 -12.37417 9 -0.07460 -12.10493 10 -0.07450 -11.83569 11 -0.07439 -11.56645 12 -0.07427 -11.29721 13 -0.07414 -11.02797 14 -0.07400 -10.75873 15 -0.07385 -10.48950 16 -0.07370 -10.22027 17 -0.07353 -9.95105 18 -0.07336 -9.68184 19 -0.07318 -9.41263 20 -0.07299 -9.14343 21 -0.07278 -8.87425 22 -0.07257 -8.60507 23 -0.07234 -8.33590 24 -0.07210 -8.06674 25 -0.07184 -7.79760 26 -0.07156 -7.52850 27 -0.07125 -7.25944 28 -0.07092 -6.99046 29 -0.07056 -6.72158 30 -0.07015 -6.45278 31 -0.06967 -6.18399 32 -0.06911 -5.91516 33 -0.06845 -5.64628 34 -0.06767 -5.37740 35 -0.06674 -5.10861 36 -0.06563 -4.84009 37 -0.06426 -4.57187 38 -0.06253 -4.30368 39 -0.06030 -4.03554 40 -0.05741 -3.76751 41 -0.05366 -3.49907 42 -0.04897 -3.23018 43 -0.04345 -2.96108 44 -0.03733 -2.69190 45 -0.03089 -2.42269 46 -0.02445 -2.15347 47 -0.01833 -1.88425 48 -0.01285 -1.61503 49 -0.00828 -1.34582 50 -0.00478 -1.07661 51 -0.00237 -0.80743 52 -0.00091 -0.53827 53 -0.00020 -0.26917 54 0.00000 0.00000 55 -0.00015 0.26916 56 -0.00050 0.53831 57 -0.00098 0.80749 58 -0.00152 1.07668 59 -0.00207 1.34588 60 -0.00262 1.61509 61 -0.00315 1.88430 62 -0.00365 2.15351 63 -0.00411 2.42272 64 -0.00455 2.69193 65 -0.00494 2.96115 66 -0.00531 3.23038 67 -0.00564 3.49960 68 -0.00595 3.76883 69 -0.00623 4.03806 70 -0.00649 4.30729 71 -0.00673 4.57653 72 -0.00695 4.84576 73 -0.00716 5.11500 74 -0.00734 5.38424 75 -0.00752 5.65348 76 -0.00768 5.92272 77 -0.00784 6.19196 78 -0.00798 6.46120 79 -0.00811 6.73044 80 -0.00823 6.99969 81 -0.00835 7.26893 82 -0.00846 7.53816 83 -0.00856 7.80740 84 -0.00865 8.07663 85 -0.00874 8.34586 86 -0.00882 8.61509 87 -0.00890 8.88431 88 -0.00897 9.15353 89 -0.00904 9.42275 90 -0.00910 9.69197 91 -0.00916 9.96118 92 -0.00922 10.23040 93 -0.00928 10.49962 94 -0.00933 10.76885 95 -0.00938 11.03807 96 -0.00943 11.30729 97 -0.00948 11.57651 98 -0.00952 11.84573 99 -0.00956 12.11494 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.225840 0.324775 -0.161779 2 6 0 -2.160252 1.207236 0.028774 3 6 0 -0.865824 0.713383 0.231304 4 6 0 -0.634572 -0.676650 0.240806 5 6 0 -1.710092 -1.556364 0.035951 6 6 0 -2.998178 -1.055990 -0.162282 7 1 0 0.717638 1.640778 1.411065 8 1 0 -4.231947 0.711063 -0.314835 9 1 0 -2.337304 2.282140 0.016296 10 6 0 0.305035 1.642435 0.384102 11 6 0 0.731268 -1.197276 0.489514 12 1 0 -1.541772 -2.631579 0.037385 13 1 0 -3.828962 -1.743252 -0.317429 14 1 0 0.834809 -2.266668 0.228796 15 8 0 1.324422 1.260018 -0.547096 16 8 0 3.156429 -0.241640 0.464489 17 16 0 2.015447 -0.270092 -0.452231 18 1 0 0.080260 2.686662 0.086973 19 1 0 0.972927 -1.147536 1.573813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396612 0.000000 3 C 2.423883 1.400162 0.000000 4 C 2.807062 2.433451 1.409170 0.000000 5 C 2.423896 2.800032 2.429548 1.404495 0.000000 6 C 1.399408 2.420912 2.798665 2.427553 1.396007 7 H 4.444853 3.221946 2.181569 2.927191 4.243409 8 H 1.088528 2.157817 3.410140 3.895586 3.409402 9 H 2.156962 1.089459 2.161592 3.421131 3.889459 10 C 3.808057 2.528497 1.502463 2.506302 3.796611 11 C 4.289468 3.788779 2.503596 1.482710 2.508965 12 H 3.408194 3.888328 3.418082 2.164750 1.088312 13 H 2.159796 3.407320 3.887976 3.413707 2.156250 14 H 4.832908 4.591123 3.431161 2.165037 2.649197 15 O 4.661334 3.532331 2.387863 2.865158 4.180936 16 O 6.437888 5.527765 4.140648 3.822428 5.059167 17 S 5.282927 4.455370 3.120283 2.769150 3.971455 18 H 4.070711 2.685514 2.193111 3.441877 4.605566 19 H 4.775942 4.212945 2.940468 2.140722 3.119415 6 7 8 9 10 6 C 0.000000 7 H 4.853376 0.000000 8 H 2.160540 5.323672 0.000000 9 H 3.407602 3.418975 2.483465 0.000000 10 C 4.300145 1.106751 4.684033 2.743439 0.000000 11 C 3.788611 2.983956 5.377940 4.663304 2.873455 12 H 2.154871 5.024437 4.305154 4.977746 4.668844 13 H 1.089312 5.925446 2.487180 4.305833 5.389337 14 H 4.038623 4.084069 5.902070 5.549695 3.947894 15 O 4.919029 2.085080 5.588249 3.843225 1.432662 16 O 6.239808 3.222919 7.490199 6.062297 3.418574 17 S 5.083123 2.967761 6.325462 5.067528 2.698651 18 H 4.852459 1.803703 4.760207 2.452193 1.108702 19 H 4.334983 2.804702 5.840555 5.014595 3.105709 11 12 13 14 15 11 C 0.000000 12 H 2.725502 0.000000 13 H 4.663148 2.479164 0.000000 14 H 1.105574 2.412040 4.724731 0.000000 15 O 2.732158 4.868389 5.969065 3.644070 0.000000 16 O 2.606774 5.288414 7.187623 3.089694 2.575758 17 S 1.842734 4.297692 6.028722 2.417441 1.681591 18 H 3.958640 5.560319 5.921968 5.012479 1.996321 19 H 1.112015 3.299501 5.195171 1.755165 3.227711 16 17 18 19 16 O 0.000000 17 S 1.463908 0.000000 18 H 4.263835 3.574645 0.000000 19 H 2.611309 2.441642 4.208162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186637 0.6905467 0.5684758 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.02881 0.30162 -0.21276 -0.33313 0.10967 2 1PX 0.01766 0.11454 -0.04880 -0.04825 -0.04806 3 1PY -0.00432 -0.03869 0.04144 -0.02003 -0.15582 4 1PZ 0.00245 0.01721 -0.00751 -0.00752 -0.01234 5 2 C 1S 0.04815 0.32924 -0.11854 -0.29846 -0.26227 6 1PX 0.02385 0.04086 0.06018 0.06627 -0.14617 7 1PY -0.01831 -0.11655 0.06893 0.03518 -0.03611 8 1PZ 0.00207 0.00358 0.00685 0.01321 -0.02761 9 3 C 1S 0.13836 0.38674 0.06259 -0.00690 -0.39686 10 1PX 0.04660 -0.05871 0.14957 0.11664 -0.00007 11 1PY -0.02644 -0.06623 0.07163 -0.16304 -0.10424 12 1PZ -0.00126 -0.01546 0.00449 0.02398 -0.01487 13 4 C 1S 0.16180 0.36636 -0.05406 0.40521 -0.03684 14 1PX 0.04760 -0.09597 0.09323 0.10713 -0.06890 15 1PY 0.02417 0.05704 0.05539 -0.10272 -0.17203 16 1PZ 0.00141 -0.01475 0.00953 0.02034 -0.02315 17 5 C 1S 0.06073 0.31983 -0.18967 0.18542 0.29811 18 1PX 0.02466 -0.00466 0.04358 0.16766 -0.10222 19 1PY 0.02584 0.12445 -0.04971 0.00396 0.00082 20 1PZ 0.00382 0.00281 0.00424 0.02923 -0.01819 21 6 C 1S 0.03083 0.30217 -0.22922 -0.15383 0.35748 22 1PX 0.01736 0.09431 -0.04622 0.06417 0.04712 23 1PY 0.00841 0.07323 -0.04412 -0.11118 -0.02611 24 1PZ 0.00293 0.01751 -0.00911 0.00794 0.00683 25 7 H 1S 0.06925 0.06544 0.13100 -0.02713 -0.11041 26 8 H 1S 0.00589 0.08463 -0.06889 -0.13344 0.04510 27 9 H 1S 0.01416 0.09823 -0.02469 -0.12507 -0.12708 28 10 C 1S 0.15807 0.18676 0.35684 -0.09998 -0.26154 29 1PX 0.04587 -0.04497 0.11265 -0.03328 0.18873 30 1PY -0.07023 -0.05383 -0.06271 -0.03247 0.00746 31 1PZ -0.03588 -0.02637 -0.10537 0.04686 -0.06637 32 11 C 1S 0.23486 0.08871 -0.00197 0.43909 -0.02211 33 1PX 0.04593 -0.10118 -0.01379 -0.11261 0.00121 34 1PY 0.07174 0.02126 0.03084 0.00934 -0.02649 35 1PZ -0.03330 -0.00534 -0.00203 -0.01549 -0.01503 36 12 H 1S 0.02073 0.09267 -0.06097 0.09866 0.12771 37 13 H 1S 0.00656 0.08521 -0.07513 -0.05973 0.15281 38 14 H 1S 0.08055 0.03124 -0.01728 0.19317 0.00580 39 15 O 1S 0.31774 0.08618 0.59062 -0.22819 0.42037 40 1PX 0.00186 -0.07739 -0.14042 0.01636 0.07706 41 1PY -0.12054 0.02032 -0.01121 -0.02667 -0.08516 42 1PZ 0.09189 0.03501 0.13939 -0.03792 -0.01128 43 16 O 1S 0.47278 -0.25354 -0.32826 -0.18033 -0.13635 44 1PX -0.22971 0.09055 0.09145 0.02325 0.01779 45 1PY 0.00328 0.00326 0.02222 -0.01949 0.02176 46 1PZ -0.15024 0.07443 0.08308 0.04301 0.01409 47 17 S 1S 0.57437 -0.15512 -0.07982 0.02131 0.06550 48 1PX 0.06777 -0.12527 -0.19373 -0.13574 -0.07812 49 1PY 0.07000 0.00221 0.11974 -0.10481 0.11898 50 1PZ 0.22921 -0.07450 -0.08512 0.00669 -0.05035 51 1D 0 -0.00931 -0.00273 -0.01269 -0.00170 -0.01380 52 1D+1 0.04579 -0.02904 -0.03551 -0.02837 -0.00880 53 1D-1 -0.00612 0.00177 0.00318 -0.00822 -0.00302 54 1D+2 0.02883 -0.01386 -0.02799 -0.00232 -0.02423 55 1D-2 -0.00627 -0.00057 -0.01605 0.01597 -0.01594 56 18 H 1S 0.04244 0.07005 0.12982 -0.06351 -0.12511 57 19 H 1S 0.09896 0.02961 -0.00320 0.17469 -0.01940 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71688 1 1 C 1S -0.28152 0.25238 -0.13756 -0.21487 0.20194 2 1PX -0.03014 -0.12064 -0.01998 0.11934 -0.07763 3 1PY -0.14895 -0.13158 -0.21150 0.14059 0.15826 4 1PZ -0.00830 -0.02257 -0.00778 0.02241 -0.00632 5 2 C 1S -0.28278 -0.14751 -0.15912 0.29612 -0.08838 6 1PX 0.13651 -0.12785 0.20196 0.06985 -0.25560 7 1PY 0.03053 0.01941 -0.04054 0.17755 -0.02236 8 1PZ 0.02260 -0.01906 0.03533 0.01497 -0.03375 9 3 C 1S 0.06083 -0.17408 0.25675 -0.08905 -0.17725 10 1PX 0.13169 0.17848 0.07202 -0.16310 0.14163 11 1PY 0.03102 0.14023 -0.00759 0.30775 -0.06520 12 1PZ 0.02320 0.03886 0.02236 -0.02006 0.04639 13 4 C 1S 0.03629 -0.19469 -0.09652 -0.27787 0.12585 14 1PX -0.16176 0.20054 -0.00628 -0.06076 -0.12296 15 1PY -0.01552 -0.06281 0.26368 -0.21337 -0.12114 16 1PZ -0.02086 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populations: 1 1 1 C 1S 1.10544 2 1PX 1.05417 3 1PY 0.98838 4 1PZ 1.01909 5 2 C 1S 1.10614 6 1PX 0.97080 7 1PY 1.06288 8 1PZ 0.98361 9 3 C 1S 1.10299 10 1PX 0.97870 11 1PY 0.98170 12 1PZ 1.03895 13 4 C 1S 1.08015 14 1PX 0.91837 15 1PY 0.94808 16 1PZ 0.96042 17 5 C 1S 1.10869 18 1PX 0.98624 19 1PY 1.07083 20 1PZ 1.04091 21 6 C 1S 1.10538 22 1PX 1.02018 23 1PY 1.00731 24 1PZ 0.97797 25 7 H 1S 0.86360 26 8 H 1S 0.84898 27 9 H 1S 0.85088 28 10 C 1S 1.09755 29 1PX 0.88129 30 1PY 1.04552 31 1PZ 0.99367 32 11 C 1S 1.13508 33 1PX 1.09193 34 1PY 1.18134 35 1PZ 1.20305 36 12 H 1S 0.84607 37 13 H 1S 0.85399 38 14 H 1S 0.81069 39 15 O 1S 1.86895 40 1PX 1.57544 41 1PY 1.51708 42 1PZ 1.60069 43 16 O 1S 1.88471 44 1PX 1.46096 45 1PY 1.69747 46 1PZ 1.65648 47 17 S 1S 1.84000 48 1PX 0.75963 49 1PY 0.76528 50 1PZ 1.05830 51 1D 0 0.08064 52 1D+1 0.07201 53 1D-1 0.03072 54 1D+2 0.06388 55 1D-2 0.10893 56 18 H 1S 0.84572 57 19 H 1S 0.79209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167082 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123436 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.102344 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.907015 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206677 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110839 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863601 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848978 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.018027 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611402 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846068 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.810689 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562148 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.699615 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779398 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845719 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.792092 Mulliken charges: 1 1 C -0.167082 2 C -0.123436 3 C -0.102344 4 C 0.092985 5 C -0.206677 6 C -0.110839 7 H 0.136399 8 H 0.151022 9 H 0.149115 10 C -0.018027 11 C -0.611402 12 H 0.153932 13 H 0.146014 14 H 0.189311 15 O -0.562148 16 O -0.699615 17 S 1.220602 18 H 0.154281 19 H 0.207908 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016061 2 C 0.025679 3 C -0.102344 4 C 0.092985 5 C -0.052744 6 C 0.035175 10 C 0.272653 11 C -0.214183 15 O -0.562148 16 O -0.699615 17 S 1.220602 APT charges: 1 1 C -0.167082 2 C -0.123436 3 C -0.102344 4 C 0.092985 5 C -0.206677 6 C -0.110839 7 H 0.136399 8 H 0.151022 9 H 0.149115 10 C -0.018027 11 C -0.611402 12 H 0.153932 13 H 0.146014 14 H 0.189311 15 O -0.562148 16 O -0.699615 17 S 1.220602 18 H 0.154281 19 H 0.207908 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016061 2 C 0.025679 3 C -0.102344 4 C 0.092985 5 C -0.052744 6 C 0.035175 10 C 0.272653 11 C -0.214183 15 O -0.562148 16 O -0.699615 17 S 1.220602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0450 Y= -0.9986 Z= -0.6138 Tot= 4.2114 N-N= 3.410667743118D+02 E-N=-6.103377744388D+02 KE=-3.436847948684D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159761 -0.937889 2 O -1.112293 -1.079596 3 O -1.071541 -0.938545 4 O -1.004083 -0.990071 5 O -0.982657 -0.936465 6 O -0.916753 -0.876759 7 O -0.870834 -0.846039 8 O -0.806704 -0.727209 9 O -0.787762 -0.760765 10 O -0.716875 -0.689344 11 O -0.653528 -0.585868 12 O -0.621493 -0.559813 13 O -0.610648 -0.550945 14 O -0.586608 -0.584597 15 O -0.563173 -0.500546 16 O -0.544524 -0.497311 17 O -0.535538 -0.492252 18 O -0.527466 -0.491692 19 O -0.518536 -0.446858 20 O -0.494398 -0.437370 21 O -0.476436 -0.434498 22 O -0.468014 -0.421070 23 O -0.456271 -0.360010 24 O -0.448989 -0.416120 25 O -0.406938 -0.292100 26 O -0.399257 -0.282679 27 O -0.366315 -0.388643 28 O -0.359073 -0.383915 29 O -0.326052 -0.275272 30 V -0.005193 -0.252431 31 V -0.002215 -0.275476 32 V 0.010354 -0.147058 33 V 0.030733 -0.158005 34 V 0.044785 -0.116270 35 V 0.083326 -0.234825 36 V 0.112775 -0.148425 37 V 0.123378 -0.197966 38 V 0.133294 -0.196823 39 V 0.156986 -0.230158 40 V 0.164073 -0.217075 41 V 0.168723 -0.170913 42 V 0.173510 -0.205782 43 V 0.175710 -0.223077 44 V 0.183136 -0.228182 45 V 0.190264 -0.240748 46 V 0.195214 -0.245289 47 V 0.199051 -0.258035 48 V 0.204284 -0.250296 49 V 0.207757 -0.123941 50 V 0.209970 -0.213514 51 V 0.213682 -0.148752 52 V 0.215013 -0.226646 53 V 0.217785 -0.228647 54 V 0.221410 -0.192292 55 V 0.230005 -0.123154 56 V 0.234150 -0.106424 57 V 0.266204 -0.030337 Total kinetic energy from orbitals=-3.436847948684D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.394 -5.618 95.100 11.357 -2.427 30.589 This type of calculation cannot be archived. BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 5 minutes 6.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 18:56:54 2018.