Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16280. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=200,calcall) pm6 geom=connectivity integral=g rid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.39813 0.37208 -0.78882 O 0.65239 -0.83831 -1.16836 O 2.75935 0.48596 -0.36679 C 0.57177 -0.37571 1.7297 C 0.20506 0.82188 1.13147 C -1.05187 0.91379 0.35967 C -1.56008 -0.3765 -0.17972 C -0.67972 -1.55405 0.05285 C 0.12145 -1.59867 1.18604 H 1.30575 -0.38763 2.5381 H 0.62263 1.7625 1.49575 H -0.88455 -2.45338 -0.53086 H 0.51519 -2.53904 1.55866 C -1.67647 2.08659 0.17597 H -2.59758 2.19401 -0.37621 H -1.31507 3.02148 0.57626 C -2.73097 -0.51412 -0.81637 H -3.41791 0.30334 -0.98613 H -3.08749 -1.45507 -1.21096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.398133 0.372078 -0.788819 2 8 0 0.652387 -0.838313 -1.168359 3 8 0 2.759345 0.485959 -0.366790 4 6 0 0.571767 -0.375706 1.729697 5 6 0 0.205056 0.821883 1.131474 6 6 0 -1.051867 0.913786 0.359672 7 6 0 -1.560076 -0.376497 -0.179721 8 6 0 -0.679724 -1.554046 0.052854 9 6 0 0.121451 -1.598668 1.186038 10 1 0 1.305747 -0.387625 2.538102 11 1 0 0.622634 1.762501 1.495753 12 1 0 -0.884547 -2.453377 -0.530855 13 1 0 0.515193 -2.539039 1.558656 14 6 0 -1.676468 2.086589 0.175969 15 1 0 -2.597580 2.194014 -0.376210 16 1 0 -1.315065 3.021476 0.576259 17 6 0 -2.730967 -0.514115 -0.816370 18 1 0 -3.417906 0.303342 -0.986125 19 1 0 -3.087490 -1.455067 -1.210955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471473 0.000000 3 O 1.429677 2.614475 0.000000 4 C 2.754085 2.935853 3.150115 0.000000 5 C 2.305056 2.871513 2.980274 1.388008 0.000000 6 C 2.759525 2.882570 3.903347 2.485145 1.477829 7 C 3.111650 2.466915 4.408653 2.861928 2.504204 8 C 2.955648 1.943748 4.020562 2.401357 2.755231 9 C 3.068194 2.530458 3.703435 1.412086 2.422609 10 H 3.413808 3.790495 3.363702 1.091965 2.157089 11 H 2.784590 3.723253 3.108723 2.151568 1.091711 12 H 3.641479 2.318838 4.684502 3.398185 3.831175 13 H 3.842502 3.216815 4.230151 2.170821 3.402127 14 C 3.650142 3.973139 4.746898 3.678523 2.460204 15 H 4.410830 4.514952 5.622649 4.591630 3.465635 16 H 4.030408 4.670389 4.890706 4.053566 2.730795 17 C 4.223217 3.417029 5.598732 4.172489 3.768185 18 H 4.820569 4.231297 6.210906 4.873837 4.228352 19 H 4.861838 3.790631 6.218173 4.816909 4.638139 6 7 8 9 10 6 C 0.000000 7 C 1.487969 0.000000 8 C 2.514522 1.488534 0.000000 9 C 2.893438 2.487274 1.388517 0.000000 10 H 3.463751 3.949636 3.388081 2.167316 0.000000 11 H 2.194300 3.485219 3.844162 3.412413 2.485191 12 H 3.486950 2.212027 1.091542 2.165706 4.299211 13 H 3.976838 3.464864 2.159972 1.085437 2.492563 14 C 1.341395 2.491356 3.776623 4.223017 4.538173 15 H 2.137694 2.778948 4.232047 4.921198 5.513079 16 H 2.135074 3.489664 4.648980 4.876591 4.726463 17 C 2.498270 1.339868 2.458578 3.649956 5.250099 18 H 2.789615 2.136352 3.467998 4.567601 5.933844 19 H 3.496011 2.135357 2.721093 4.007930 5.873278 11 12 13 14 15 11 H 0.000000 12 H 4.914505 0.000000 13 H 4.303341 2.516479 0.000000 14 C 2.670718 4.662406 5.302041 0.000000 15 H 3.749697 4.955466 5.986222 1.079300 0.000000 16 H 2.486999 5.602237 5.935847 1.079286 1.799093 17 C 4.666426 2.692865 4.503179 2.976637 2.746907 18 H 4.961333 3.771562 5.479444 2.750098 2.149319 19 H 5.607498 2.512393 4.671730 4.056830 3.775262 16 17 18 19 16 H 0.000000 17 C 4.055194 0.000000 18 H 3.775081 1.081174 0.000000 19 H 5.135666 1.080831 1.803254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5589534 0.9421779 0.8589606 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 2.642088467350 0.703125520072 -1.490651878417 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 O2 Shell 2 SP 6 bf 10 - 13 1.232832762655 -1.584181983638 -2.207878534892 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 O3 Shell 3 SP 6 bf 14 - 17 5.214406356147 0.918329421811 -0.693132648281 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 C4 Shell 4 SP 6 bf 18 - 21 1.080483041822 -0.709981446482 3.268653622874 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 22 - 25 0.387499681905 1.553133783274 2.138175986481 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 26 - 29 -1.987740558220 1.726805284065 0.679681577667 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 -2.948116386488 -0.711476219853 -0.339623470328 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 -1.284492205950 -2.936721337906 0.099879585028 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 C9 Shell 9 SP 6 bf 38 - 41 0.229509128565 -3.021044697408 2.241287003195 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 H10 Shell 10 S 6 bf 42 - 42 2.467504228837 -0.732505092260 4.796317677329 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 1.176607741023 3.330644198937 2.826563532442 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 -1.671551581666 -4.636210630721 -1.003170566273 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 45 - 45 0.973573675580 -4.798088350716 2.945432975379 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 C14 Shell 14 SP 6 bf 46 - 49 -3.168065390547 3.943081761892 0.332533217878 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -4.908714808261 4.146085591717 -0.710933868453 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -2.485112696943 5.709762157087 1.088971691611 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -5.160779707948 -0.971536550809 -1.542715723104 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -6.458906287947 0.573233304602 -1.863506182792 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 -5.834510538023 -2.749678135000 -2.288373309249 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 347.7624806520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644062394230E-02 A.U. after 20 cycles NFock= 19 Conv=0.94D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-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 -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 1 1 S 1S 0.60944 0.10615 0.10002 -0.04456 -0.02019 2 1PX 0.12713 0.26911 -0.26943 -0.00180 0.05260 3 1PY -0.16402 0.07765 -0.24153 0.01685 -0.02019 4 1PZ 0.06211 0.02622 -0.14686 0.04499 -0.02512 5 1D 0 -0.04558 -0.01299 -0.01206 0.00824 -0.00665 6 1D+1 0.04296 0.02580 -0.00204 -0.00744 0.00661 7 1D-1 0.02214 -0.00054 0.02334 -0.00652 -0.00421 8 1D+2 0.03782 0.04199 -0.05624 -0.00152 0.00712 9 1D-2 0.05140 -0.00480 0.04215 -0.00734 0.00320 10 2 O 1S 0.38060 -0.21641 0.61724 -0.07582 0.03556 11 1PX 0.12134 0.03936 0.10599 -0.01915 -0.03749 12 1PY 0.16577 -0.03562 0.17020 -0.03687 -0.03339 13 1PZ 0.08657 -0.05817 0.03301 0.02402 0.02381 14 3 O 1S 0.46271 0.40689 -0.38586 -0.02776 0.07627 15 1PX -0.25083 -0.14055 0.09902 0.01003 -0.00909 16 1PY -0.04843 -0.00704 -0.02097 0.00249 -0.00684 17 1PZ -0.07109 -0.05441 0.01865 0.01521 -0.01369 18 4 C 1S 0.13045 -0.26548 -0.16751 0.38708 -0.13406 19 1PX -0.01133 0.06620 0.03452 -0.02424 0.00241 20 1PY 0.01379 0.00093 -0.01110 -0.04452 -0.13035 21 1PZ -0.05633 0.08341 0.03588 -0.05445 0.00743 22 5 C 1S 0.14400 -0.26344 -0.17428 0.14106 -0.34808 23 1PX 0.01458 0.06247 0.03114 0.09307 0.05649 24 1PY -0.04762 0.08562 0.03551 -0.13503 -0.03349 25 1PZ -0.03496 0.02214 -0.00340 0.08530 0.01380 26 6 C 1S 0.09587 -0.31217 -0.20571 -0.29258 -0.33513 27 1PX 0.03571 -0.02284 0.00693 0.14014 -0.05901 28 1PY -0.02632 0.06633 0.01800 -0.06307 -0.17930 29 1PZ 0.00354 -0.00080 -0.00965 0.08624 -0.06567 30 7 C 1S 0.07715 -0.33118 -0.20278 -0.31860 0.28880 31 1PX 0.03658 -0.05968 0.00518 0.13757 -0.07031 32 1PY 0.00483 -0.00400 -0.01202 -0.08998 -0.19271 33 1PZ 0.01453 -0.03319 -0.02214 0.06771 -0.07195 34 8 C 1S 0.08923 -0.31017 -0.14161 0.10931 0.37110 35 1PX 0.02673 -0.01369 0.03190 0.12448 -0.05111 36 1PY 0.03926 -0.09045 -0.02805 -0.04170 0.01022 37 1PZ 0.01722 -0.04570 -0.04842 0.11696 -0.00382 38 9 C 1S 0.10121 -0.27313 -0.14406 0.35310 0.16293 39 1PX 0.00171 0.03621 0.02181 0.02675 -0.07560 40 1PY 0.04797 -0.09256 -0.04756 0.08848 -0.04915 41 1PZ -0.02355 0.05759 0.00839 0.00738 -0.09755 42 10 H 1S 0.03843 -0.07348 -0.05427 0.14774 -0.05682 43 11 H 1S 0.04677 -0.07391 -0.06399 0.03668 -0.16197 44 12 H 1S 0.02157 -0.09744 -0.04475 0.02226 0.17206 45 13 H 1S 0.02615 -0.07595 -0.04271 0.13013 0.06586 46 14 C 1S 0.02723 -0.13589 -0.11833 -0.31359 -0.33670 47 1PX 0.01405 -0.03615 -0.02340 -0.02108 -0.08534 48 1PY -0.01845 0.07561 0.05402 0.10386 0.07289 49 1PZ 0.00299 -0.00849 -0.00912 0.00720 -0.03918 50 15 H 1S 0.00720 -0.04804 -0.04421 -0.14006 -0.10424 51 16 H 1S 0.00968 -0.04319 -0.04042 -0.10478 -0.14793 52 17 C 1S 0.01831 -0.14983 -0.12291 -0.34720 0.30609 53 1PX 0.01550 -0.07822 -0.04869 -0.08865 0.09073 54 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 55 1PZ 0.00750 -0.04282 -0.03231 -0.05184 0.03912 56 18 H 1S 0.00557 -0.05133 -0.04642 -0.15121 0.08968 57 19 H 1S 0.00530 -0.04991 -0.04146 -0.11961 0.14041 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 1 1 S 1S 0.03620 -0.02963 -0.05041 0.48304 0.18343 2 1PX -0.03571 0.03715 0.00153 -0.07595 -0.00604 3 1PY 0.00527 -0.05083 0.02051 0.04413 0.00633 4 1PZ 0.02393 -0.05017 0.04850 0.00855 -0.00183 5 1D 0 0.00806 -0.00296 0.00463 0.00743 0.00293 6 1D+1 -0.00346 0.00692 -0.00344 -0.00859 0.00189 7 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 8 1D+2 -0.00692 -0.00902 -0.00031 -0.01230 0.00127 9 1D-2 -0.00057 0.00460 -0.00454 -0.00296 0.00176 10 2 O 1S -0.03825 0.04947 0.10100 -0.46684 -0.17060 11 1PX 0.03849 0.07467 -0.06045 0.15657 0.00898 12 1PY 0.04799 0.00620 -0.09040 0.24142 0.09264 13 1PZ -0.03250 -0.03577 0.01851 0.06530 0.03344 14 3 O 1S -0.07644 0.00479 0.03289 -0.46372 -0.18800 15 1PX -0.00414 0.01109 0.01148 -0.22392 -0.10929 16 1PY 0.00240 -0.01337 0.00990 -0.00799 -0.01128 17 1PZ 0.01257 -0.01124 0.02394 -0.05705 -0.02903 18 4 C 1S 0.29098 0.27482 -0.05397 -0.15730 0.20192 19 1PX 0.03888 0.05563 0.02951 -0.02267 0.10864 20 1PY 0.18129 -0.22787 0.22439 -0.04586 0.08966 21 1PZ 0.02154 0.06789 -0.00054 -0.07958 0.08438 22 5 C 1S 0.27440 -0.24971 0.27637 0.03120 -0.13712 23 1PX 0.11086 0.08293 0.11753 0.00701 0.19288 24 1PY -0.09735 -0.06290 0.14267 0.07561 -0.14520 25 1PZ 0.10495 0.08882 0.10141 -0.12677 0.12193 26 6 C 1S -0.13670 -0.13257 -0.22262 -0.01152 -0.20529 27 1PX 0.08547 -0.19023 0.12506 0.08290 -0.15204 28 1PY -0.14358 0.18823 0.25554 0.04213 -0.01519 29 1PZ 0.03766 -0.06498 0.12044 0.01196 -0.10746 30 7 C 1S 0.11434 -0.15251 -0.23521 -0.09443 0.19071 31 1PX -0.19110 -0.21738 -0.07345 -0.05183 0.08653 32 1PY 0.01448 0.05180 -0.27498 -0.00477 -0.16358 33 1PZ -0.09949 -0.09085 -0.11062 -0.01136 -0.00705 34 8 C 1S -0.33717 -0.19083 0.25701 0.01056 0.12450 35 1PX -0.09980 0.10036 -0.00879 0.02736 -0.19029 36 1PY 0.07611 -0.08588 -0.18249 -0.07812 0.11419 37 1PZ -0.08854 0.09586 -0.09865 0.12714 -0.14077 38 9 C 1S -0.25405 0.31614 -0.10316 0.12721 -0.23287 39 1PX 0.10197 0.13683 -0.08781 -0.03480 -0.00723 40 1PY 0.12110 0.02041 -0.09790 -0.09383 0.15078 41 1PZ 0.15135 0.15804 -0.14989 -0.04461 0.01536 42 10 H 1S 0.15101 0.17473 -0.01382 -0.11610 0.17398 43 11 H 1S 0.11843 -0.10621 0.24489 0.03024 -0.06849 44 12 H 1S -0.14886 -0.08233 0.24118 -0.00363 0.06487 45 13 H 1S -0.12288 0.19089 -0.04569 0.08857 -0.18386 46 14 C 1S -0.31827 0.32232 0.18888 -0.03286 0.23912 47 1PX -0.02456 -0.07423 0.01266 0.03137 -0.14367 48 1PY 0.02426 0.04530 0.17897 0.01049 0.16594 49 1PZ -0.00798 -0.03196 0.03870 0.00528 -0.06511 50 15 H 1S -0.12579 0.20263 0.08858 -0.02817 0.20767 51 16 H 1S -0.14102 0.15068 0.19036 -0.00359 0.15955 52 17 C 1S 0.36804 0.26027 0.17631 0.10774 -0.22133 53 1PX 0.01917 -0.08249 -0.11022 -0.07722 0.20031 54 1PY 0.00186 0.03997 -0.12432 -0.01259 -0.03572 55 1PZ 0.01034 -0.03101 -0.08884 -0.03641 0.08846 56 18 H 1S 0.15700 0.17643 0.08391 0.07622 -0.19596 57 19 H 1S 0.16220 0.12232 0.18649 0.08050 -0.14874 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 1 1 S 1S -0.04479 0.02689 -0.06439 0.04707 -0.02766 2 1PX -0.04501 0.01623 -0.01317 -0.13915 -0.32972 3 1PY -0.02536 0.01390 -0.03437 0.16461 -0.18629 4 1PZ 0.08929 0.11884 -0.03180 0.37496 0.03905 5 1D 0 -0.00048 0.00585 0.00423 0.01048 0.00125 6 1D+1 -0.00697 -0.00234 0.00041 0.00455 -0.00195 7 1D-1 -0.01288 -0.01430 0.01518 -0.03004 0.01070 8 1D+2 0.00107 0.00135 -0.01898 0.02438 -0.05890 9 1D-2 0.00368 -0.00881 0.00338 0.00578 0.03262 10 2 O 1S -0.02230 0.02096 0.01656 0.08214 -0.25924 11 1PX -0.04842 -0.04887 0.10777 -0.35966 0.10662 12 1PY 0.00070 -0.11722 0.04662 -0.12871 0.44946 13 1PZ 0.12385 0.10716 -0.06731 0.28537 0.21375 14 3 O 1S 0.05702 -0.07680 0.07429 -0.02909 0.33213 15 1PX 0.03922 -0.09271 0.09429 -0.14356 0.45361 16 1PY -0.01048 -0.00732 -0.00011 0.10515 -0.06851 17 1PZ 0.05968 0.04837 0.02197 0.25007 0.28066 18 4 C 1S -0.03603 0.01092 -0.17095 -0.06872 -0.00833 19 1PX -0.21680 0.13293 -0.10666 0.15193 0.15640 20 1PY 0.05260 0.25667 0.10043 -0.18457 0.02354 21 1PZ -0.29300 0.01511 -0.11509 -0.09949 0.09053 22 5 C 1S -0.02102 0.01758 0.19870 -0.00593 -0.02201 23 1PX -0.04026 0.23078 0.13741 0.13699 0.08572 24 1PY -0.28382 -0.08691 0.15125 0.12921 0.05499 25 1PZ -0.06887 0.11491 0.11216 -0.24814 -0.05034 26 6 C 1S -0.09973 0.02635 -0.20384 -0.05281 0.00964 27 1PX 0.05172 -0.22610 0.00362 0.13465 0.01235 28 1PY -0.13608 -0.09883 -0.15466 -0.00288 0.00261 29 1PZ 0.01241 -0.17701 0.01703 -0.14163 -0.10041 30 7 C 1S -0.10338 -0.06993 0.18691 0.05000 -0.00996 31 1PX 0.12875 -0.01812 -0.19211 0.06231 0.10217 32 1PY 0.02651 0.31614 0.04843 0.01713 -0.00396 33 1PZ 0.08538 0.01137 -0.01153 -0.18024 0.00386 34 8 C 1S -0.01958 0.09426 -0.12936 -0.10207 0.04282 35 1PX 0.13305 0.20468 0.04228 0.13314 -0.05148 36 1PY 0.20434 -0.23605 0.06836 0.13850 0.00171 37 1PZ 0.13773 -0.01719 0.23058 -0.21466 0.02405 38 9 C 1S -0.05228 -0.06461 0.17647 0.04287 -0.02843 39 1PX -0.12412 -0.04545 -0.05917 0.27179 0.00263 40 1PY 0.30013 -0.15687 -0.19118 -0.01471 -0.09596 41 1PZ -0.18093 -0.22290 -0.01413 0.05141 -0.02321 42 10 H 1S -0.25733 0.07062 -0.19347 -0.01354 0.12126 43 11 H 1S -0.18853 0.03492 0.24721 0.05811 0.02999 44 12 H 1S -0.18363 0.15492 -0.20177 -0.06601 0.01288 45 13 H 1S -0.25814 -0.00504 0.17974 0.10784 0.03723 46 14 C 1S 0.09136 -0.04694 0.03384 0.00579 0.00102 47 1PX -0.17093 -0.19044 -0.18138 0.03863 -0.00433 48 1PY 0.19106 -0.22798 0.26185 0.11638 -0.03617 49 1PZ -0.06953 -0.16654 -0.04596 -0.06553 -0.06931 50 15 H 1S 0.18204 0.12989 0.15272 0.01088 0.02441 51 16 H 1S 0.09571 -0.22945 0.12363 0.06458 -0.03882 52 17 C 1S 0.08662 -0.01814 -0.04833 0.00248 -0.00424 53 1PX -0.24747 -0.10960 0.25775 0.10769 -0.06987 54 1PY 0.03871 0.31734 0.16780 0.01317 -0.04043 55 1PZ -0.11402 -0.00913 0.20687 -0.04932 -0.07077 56 18 H 1S 0.18336 0.20045 -0.06808 -0.03354 0.01858 57 19 H 1S 0.09854 -0.15633 -0.23352 -0.02043 0.05792 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51493 -0.49412 1 1 S 1S 0.08384 0.00286 0.10268 0.04552 0.01757 2 1PX -0.05180 0.02267 -0.18413 -0.07606 -0.04464 3 1PY 0.26137 0.09155 0.29530 0.06949 0.12612 4 1PZ -0.22072 -0.02565 -0.15098 -0.07978 0.05261 5 1D 0 -0.00457 -0.00825 0.00584 -0.00753 0.00092 6 1D+1 0.00503 0.01032 0.00527 -0.00598 0.02159 7 1D-1 0.02487 0.00604 0.03026 0.00416 0.00906 8 1D+2 0.04147 0.01007 0.01767 0.00297 0.00734 9 1D-2 0.03846 0.02298 0.06939 0.02537 0.04157 10 2 O 1S 0.06351 0.05260 0.02830 -0.03300 0.05505 11 1PX -0.22423 -0.07824 -0.23832 -0.07240 -0.09801 12 1PY 0.13581 0.00701 0.23938 0.11096 0.02664 13 1PZ -0.27239 -0.00756 -0.20849 0.00307 -0.00485 14 3 O 1S 0.02683 -0.03041 0.11470 0.05547 -0.00254 15 1PX 0.02031 -0.06203 0.13241 0.08934 -0.07647 16 1PY 0.26616 0.11168 0.40072 0.11180 0.21146 17 1PZ -0.18374 -0.03842 -0.05275 -0.04782 0.08948 18 4 C 1S -0.01960 -0.02957 0.03580 0.06213 0.00075 19 1PX 0.05708 0.10381 -0.16384 0.04345 0.13683 20 1PY -0.02882 -0.10248 0.04097 -0.09807 0.33608 21 1PZ 0.18677 0.13964 -0.23079 0.07251 0.11172 22 5 C 1S 0.03436 -0.06153 0.02827 -0.07225 -0.08707 23 1PX -0.07730 0.21603 0.10961 -0.07340 0.03746 24 1PY 0.09732 0.37079 -0.15718 0.03650 -0.28051 25 1PZ -0.03845 0.14282 0.00396 -0.05825 0.05391 26 6 C 1S 0.01059 -0.04801 -0.03310 -0.04107 0.04611 27 1PX 0.12796 -0.17913 -0.06585 0.10302 -0.08193 28 1PY -0.27209 0.16236 0.21251 0.05919 -0.08447 29 1PZ -0.01764 -0.09131 -0.10240 0.04508 -0.01960 30 7 C 1S 0.02458 0.02872 -0.07791 -0.00653 0.04391 31 1PX 0.28659 0.10846 -0.15779 -0.12185 -0.02605 32 1PY 0.06487 -0.10044 -0.03855 0.05880 0.11783 33 1PZ 0.11767 0.08702 -0.18285 -0.08081 0.07492 34 8 C 1S 0.02774 0.05373 -0.02175 0.08924 -0.05843 35 1PX -0.11915 0.07944 0.02063 0.07232 0.14870 36 1PY 0.04983 0.35212 -0.11331 -0.08451 0.02901 37 1PZ -0.06480 0.27608 -0.00858 -0.00067 0.21465 38 9 C 1S -0.00162 0.04564 0.04400 -0.04626 -0.00805 39 1PX 0.01795 -0.18595 -0.02095 -0.06422 -0.13068 40 1PY -0.16147 0.19003 0.10868 0.18228 -0.31300 41 1PZ 0.15008 -0.16344 -0.00468 -0.10075 -0.19560 42 10 H 1S 0.11864 0.11300 -0.19431 0.09812 0.13395 43 11 H 1S 0.05111 0.28631 -0.05484 -0.04180 -0.19690 44 12 H 1S 0.02995 -0.30705 0.05822 0.08035 -0.16102 45 13 H 1S 0.13703 -0.17911 -0.05154 -0.18174 0.11097 46 14 C 1S -0.00806 -0.01149 0.02048 -0.03595 0.02598 47 1PX -0.20066 0.08111 0.00467 0.29584 0.23046 48 1PY 0.20160 -0.20170 -0.24704 0.21327 0.16059 49 1PZ -0.11684 0.00767 -0.10492 0.20593 0.20225 50 15 H 1S 0.18195 -0.07464 0.01972 -0.23976 -0.20809 51 16 H 1S 0.04625 -0.10209 -0.17290 0.23809 0.22668 52 17 C 1S -0.00955 0.01146 -0.00635 0.03471 0.03104 53 1PX -0.26275 -0.11220 0.19408 0.02286 0.02241 54 1PY 0.07597 -0.02650 -0.07421 0.50511 -0.22503 55 1PZ -0.14351 -0.03224 0.02705 0.10729 0.00594 56 18 H 1S 0.18068 0.04709 -0.13343 0.25354 -0.13948 57 19 H 1S 0.05184 0.04936 -0.01131 -0.33562 0.15499 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42663 1 1 S 1S -0.00034 -0.02417 -0.00771 0.01853 0.01463 2 1PX -0.08393 0.00689 -0.01351 -0.00766 0.05706 3 1PY 0.08773 -0.05939 -0.01147 0.02805 0.05108 4 1PZ 0.26138 0.01895 -0.00829 -0.01235 0.00145 5 1D 0 0.03519 0.00558 -0.07836 -0.03924 0.00207 6 1D+1 0.09486 0.03189 -0.03703 -0.04235 -0.08297 7 1D-1 0.04235 -0.00489 -0.04464 -0.00124 0.01802 8 1D+2 -0.03774 0.03647 0.04201 -0.06034 -0.12031 9 1D-2 0.04587 -0.01067 0.07402 0.08352 0.02496 10 2 O 1S 0.07923 -0.01235 -0.03829 -0.03218 0.02409 11 1PX 0.06038 -0.14744 -0.23926 0.16604 0.50325 12 1PY 0.03351 0.10885 0.10362 -0.03853 -0.31754 13 1PZ -0.09652 -0.05499 0.49333 0.32771 0.10512 14 3 O 1S -0.00618 -0.01330 -0.00307 0.01765 0.00451 15 1PX -0.22300 -0.06753 0.02108 0.10217 0.15614 16 1PY 0.23765 -0.17101 0.08903 0.37041 0.41920 17 1PZ 0.57812 0.05372 -0.28828 -0.11545 -0.10690 18 4 C 1S 0.00334 -0.02447 -0.01579 -0.00670 -0.00552 19 1PX -0.09084 -0.17834 -0.05481 -0.09652 0.15390 20 1PY 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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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827420 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400767 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838102 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838676 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.327606 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839669 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841807 Mulliken charges: 1 1 S 1.189853 2 O -0.624145 3 O -0.628678 4 C 0.003108 5 C -0.349642 6 C 0.099434 7 C -0.008052 8 C 0.122831 9 C -0.353763 10 H 0.146564 11 H 0.171403 12 H 0.145135 13 H 0.172580 14 C -0.400767 15 H 0.161898 16 H 0.161324 17 C -0.327606 18 H 0.160331 19 H 0.158193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.189853 2 O -0.624145 3 O -0.628678 4 C 0.149671 5 C -0.178239 6 C 0.099434 7 C -0.008052 8 C 0.267966 9 C -0.181183 14 C -0.077545 17 C -0.009082 APT charges: 1 1 S 1.189853 2 O -0.624145 3 O -0.628678 4 C 0.003108 5 C -0.349642 6 C 0.099434 7 C -0.008052 8 C 0.122831 9 C -0.353763 10 H 0.146564 11 H 0.171403 12 H 0.145135 13 H 0.172580 14 C -0.400767 15 H 0.161898 16 H 0.161324 17 C -0.327606 18 H 0.160331 19 H 0.158193 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.189853 2 O -0.624145 3 O -0.628678 4 C 0.149671 5 C -0.178239 6 C 0.099434 7 C -0.008052 8 C 0.267966 9 C -0.181183 14 C -0.077545 17 C -0.009082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4723 Y= 0.3400 Z= 0.0820 Tot= 2.4969 N-N= 3.477624806520D+02 E-N=-6.237525838200D+02 KE=-3.449013278225D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170738 -0.928015 2 O -1.109365 -1.039640 3 O -1.070095 -0.910589 4 O -1.018430 -1.022804 5 O -0.994987 -1.003382 6 O -0.902398 -0.909157 7 O -0.850852 -0.862410 8 O -0.774917 -0.775789 9 O -0.749834 -0.639439 10 O -0.719562 -0.713603 11 O -0.636352 -0.628317 12 O -0.612123 -0.580062 13 O -0.603502 -0.608307 14 O -0.586160 -0.493940 15 O -0.547639 -0.401849 16 O -0.543861 -0.468375 17 O -0.528226 -0.520669 18 O -0.521180 -0.435113 19 O -0.514935 -0.520548 20 O -0.494119 -0.478171 21 O -0.473591 -0.384976 22 O -0.457188 -0.441298 23 O -0.444285 -0.383640 24 O -0.437597 -0.394310 25 O -0.426626 -0.333395 26 O -0.405890 -0.387268 27 O -0.375552 -0.363664 28 O -0.350533 -0.278898 29 O -0.314146 -0.337439 30 V -0.032859 -0.297195 31 V -0.015023 -0.161480 32 V 0.014977 -0.156357 33 V 0.024360 -0.268680 34 V 0.047545 -0.207679 35 V 0.079104 -0.202477 36 V 0.097069 -0.079982 37 V 0.130783 -0.220406 38 V 0.134653 -0.223530 39 V 0.148246 -0.239208 40 V 0.163239 -0.183421 41 V 0.169338 -0.213327 42 V 0.184622 -0.243096 43 V 0.193212 -0.210258 44 V 0.202725 -0.185520 45 V 0.207500 -0.241327 46 V 0.209045 -0.240919 47 V 0.211134 -0.227793 48 V 0.215971 -0.239418 49 V 0.219401 -0.240666 50 V 0.221915 -0.234888 51 V 0.226230 -0.247094 52 V 0.233680 -0.249046 53 V 0.269972 -0.070477 54 V 0.280102 -0.125985 55 V 0.285787 -0.105894 56 V 0.291396 -0.109244 57 V 0.322461 -0.042689 Total kinetic energy from orbitals=-3.449013278225D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.255 15.569 98.084 20.923 3.371 65.967 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003142 0.000010710 -0.000018571 2 8 0.000004804 -0.000011658 0.000001661 3 8 -0.000002361 0.000000619 0.000007785 4 6 0.000001462 -0.000017446 0.000008992 5 6 0.000005494 0.000012635 0.000000526 6 6 -0.000004084 0.000000176 -0.000006056 7 6 0.000007453 -0.000001544 0.000007575 8 6 -0.000012895 -0.000002608 0.000000473 9 6 -0.000001090 0.000004105 0.000000644 10 1 0.000001231 -0.000000861 0.000000001 11 1 -0.000001474 0.000002367 0.000002512 12 1 0.000001064 0.000003387 -0.000000787 13 1 0.000002614 -0.000000359 -0.000001478 14 6 0.000001109 0.000000011 -0.000000203 15 1 -0.000000313 0.000000049 -0.000000106 16 1 -0.000000070 -0.000000190 -0.000000183 17 6 0.000000310 0.000000648 -0.000002589 18 1 -0.000000064 -0.000000097 -0.000000223 19 1 -0.000000048 0.000000055 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018571 RMS 0.000005434 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 0.3033 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 16 0 1.341590 0.376900 -0.765100 2 8 0 0.586375 -0.844288 -1.136152 3 8 0 2.706334 0.486538 -0.347987 4 6 0 0.519683 -0.377511 1.746935 5 6 0 0.163422 0.823926 1.132519 6 6 0 -1.103260 0.917466 0.376714 7 6 0 -1.611335 -0.372306 -0.163838 8 6 0 -0.713134 -1.542236 0.051173 9 6 0 0.072982 -1.593124 1.205833 10 1 0 1.243906 -0.382134 2.564246 11 1 0 0.576508 1.762834 1.506307 12 1 0 -0.921663 -2.445647 -0.525801 13 1 0 0.450329 -2.538182 1.582741 14 6 0 -1.729049 2.089713 0.194874 15 1 0 -2.652123 2.196790 -0.353837 16 1 0 -1.366559 3.024695 0.593835 17 6 0 -2.783166 -0.512609 -0.797256 18 1 0 -3.473897 0.303259 -0.960941 19 1 0 -3.137580 -1.453197 -1.194641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.483013 0.000000 3 O 1.431269 2.624219 0.000000 4 C 2.748634 2.921390 3.149083 0.000000 5 C 2.277909 2.847577 2.961779 1.395665 0.000000 6 C 2.751952 2.871830 3.901782 2.487653 1.477997 7 C 3.105252 2.449100 4.406109 2.862222 2.502254 8 C 2.927674 1.893567 3.996000 2.398340 2.745248 9 C 3.061852 2.511817 3.697824 1.403584 2.419853 10 H 3.416170 3.786672 3.372594 1.092025 2.161451 11 H 2.768655 3.712111 3.098951 2.154578 1.091744 12 H 3.625789 2.282775 4.668157 3.394112 3.823289 13 H 3.847649 3.206269 4.238656 2.168010 3.404231 14 C 3.644736 3.967516 4.747368 3.681424 2.462284 15 H 4.408047 4.510881 5.624773 4.593541 3.467175 16 H 4.023877 4.666459 4.890576 4.057407 2.733936 17 C 4.219700 3.402745 5.597745 4.171328 3.767325 18 H 4.820030 4.222958 6.213257 4.872856 4.228919 19 H 4.857646 3.773862 6.215362 4.815137 4.636548 6 7 8 9 10 6 C 0.000000 7 C 1.487900 0.000000 8 C 2.511635 1.490547 0.000000 9 C 2.893794 2.490646 1.397787 0.000000 10 H 3.461712 3.949043 3.389894 2.163989 0.000000 11 H 2.193684 3.483513 3.834590 3.406799 2.483051 12 H 3.486838 2.214815 1.092032 2.171329 4.300717 13 H 3.976134 3.462948 2.165930 1.085165 2.498331 14 C 1.341209 2.490797 3.774095 4.222872 4.534580 15 H 2.137604 2.778416 4.231315 4.921607 5.508639 16 H 2.134686 3.489069 4.645246 4.875559 4.722662 17 C 2.499081 1.339437 2.462721 3.652049 5.247288 18 H 2.790428 2.135626 3.471605 4.568537 5.929113 19 H 3.496807 2.135487 2.727254 4.011179 5.871442 11 12 13 14 15 11 H 0.000000 12 H 4.907677 0.000000 13 H 4.303545 2.517314 0.000000 14 C 2.672509 4.662696 5.300309 0.000000 15 H 3.751335 4.957447 5.982934 1.079173 0.000000 16 H 2.490062 5.601443 5.935033 1.079240 1.798940 17 C 4.665989 2.697317 4.496979 2.977846 2.748569 18 H 4.962203 3.776206 5.472079 2.751694 2.151592 19 H 5.606463 2.518450 4.665204 4.057946 3.776907 16 17 18 19 16 H 0.000000 17 C 4.056406 0.000000 18 H 3.776826 1.081454 0.000000 19 H 5.136797 1.080847 1.803570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5651929 0.9462908 0.8608753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0997118947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.098290 0.005084 0.033906 Rot= 1.000000 -0.000015 0.000027 -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) = 0.604153953009E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-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 16 -0.001919727 0.001761487 0.003103059 2 8 -0.004083157 -0.002984276 0.003420411 3 8 -0.000211212 -0.000490073 0.000282006 4 6 0.000076233 -0.001377369 0.000065978 5 6 0.001965396 0.000178900 -0.003532324 6 6 0.000042244 0.000189210 -0.000081174 7 6 -0.000037831 0.000195848 -0.000279243 8 6 0.003614292 0.002006518 -0.004338725 9 6 0.000993036 0.000637428 0.000831547 10 1 -0.000228169 0.000058113 0.000106786 11 1 0.000056068 -0.000041503 -0.000071897 12 1 0.000140071 0.000026700 -0.000135408 13 1 -0.000269773 0.000021953 0.000085894 14 6 -0.000088994 0.000055159 0.000177766 15 1 -0.000034284 0.000001542 0.000058945 16 1 0.000006666 0.000009041 -0.000003151 17 6 -0.000004014 -0.000189507 0.000227723 18 1 -0.000044205 -0.000052617 0.000097617 19 1 0.000027359 -0.000006553 -0.000015811 ------------------------------------------------------------------- Cartesian Forces: Max 0.004338725 RMS 0.001394503 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 = 0.000005728 at pt 43 Maximum DWI gradient std dev = 0.037867542 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 0.30316 # 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 16 0 1.337692 0.379729 -0.759621 2 8 0 0.571757 -0.854543 -1.123256 3 8 0 2.705801 0.484794 -0.346842 4 6 0 0.519771 -0.382840 1.746831 5 6 0 0.173360 0.823536 1.115684 6 6 0 -1.103157 0.918258 0.376479 7 6 0 -1.611370 -0.371023 -0.165062 8 6 0 -0.694656 -1.532594 0.031059 9 6 0 0.076991 -1.590118 1.208618 10 1 0 1.233077 -0.378911 2.573491 11 1 0 0.580298 1.760366 1.501420 12 1 0 -0.910837 -2.442049 -0.534942 13 1 0 0.435960 -2.540274 1.589440 14 6 0 -1.729586 2.090070 0.195619 15 1 0 -2.654085 2.196954 -0.350490 16 1 0 -1.366075 3.025159 0.593309 17 6 0 -2.783466 -0.513528 -0.796328 18 1 0 -3.477138 0.301095 -0.955332 19 1 0 -3.136148 -1.453754 -1.196140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.497436 0.000000 3 O 1.432880 2.636435 0.000000 4 C 2.744597 2.909056 3.148807 0.000000 5 C 2.251534 2.826221 2.943974 1.404881 0.000000 6 C 2.745630 2.863104 3.901185 2.490906 1.478138 7 C 3.100660 2.432687 4.404932 2.863082 2.500509 8 C 2.900447 1.842824 3.971873 2.395964 2.735181 9 C 3.056735 2.494694 3.692609 1.394005 2.417365 10 H 3.419959 3.785434 3.382787 1.091873 2.166583 11 H 2.755379 3.704963 3.092074 2.158060 1.091806 12 H 3.615079 2.250416 4.656378 3.390202 3.816294 13 H 3.854559 3.196693 4.248812 2.164791 3.407143 14 C 3.639499 3.963125 4.748035 3.685262 2.464109 15 H 4.404995 4.507200 5.626711 4.596461 3.468485 16 H 4.017347 4.664105 4.890553 4.062201 2.736764 17 C 4.217013 3.388317 5.597387 4.170865 3.766478 18 H 4.819447 4.213934 6.215523 4.872856 4.229443 19 H 4.854632 3.756717 6.213505 4.813905 4.635022 6 7 8 9 10 6 C 0.000000 7 C 1.487882 0.000000 8 C 2.508559 1.492674 0.000000 9 C 2.894332 2.494745 1.409039 0.000000 10 H 3.459407 3.948495 3.392801 2.160194 0.000000 11 H 2.192865 3.481866 3.825057 3.400706 2.480316 12 H 3.487025 2.217365 1.092794 2.177519 4.302936 13 H 3.975123 3.460562 2.173076 1.084749 2.505043 14 C 1.340995 2.490190 3.771188 4.222994 4.530731 15 H 2.137504 2.777795 4.230185 4.922551 5.504069 16 H 2.134284 3.488459 4.641125 4.874610 4.718517 17 C 2.499786 1.338885 2.467021 3.655279 5.244656 18 H 2.791128 2.134797 3.475282 4.570689 5.924620 19 H 3.497517 2.135504 2.733701 4.015684 5.869884 11 12 13 14 15 11 H 0.000000 12 H 4.902097 0.000000 13 H 4.303962 2.517242 0.000000 14 C 2.673834 4.663065 5.298341 0.000000 15 H 3.752521 4.959162 5.979384 1.079053 0.000000 16 H 2.492535 5.600942 5.934109 1.079207 1.798791 17 C 4.665314 2.700788 4.490467 2.978816 2.749950 18 H 4.962650 3.779876 5.464574 2.753009 2.153493 19 H 5.605299 2.523078 4.658319 4.058830 3.778250 16 17 18 19 16 H 0.000000 17 C 4.057388 0.000000 18 H 3.778280 1.081699 0.000000 19 H 5.137698 1.080860 1.803817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704947 0.9498773 0.8624704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3848897274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000147 0.000001 0.000104 Rot= 1.000000 -0.000001 0.000039 0.000006 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) = 0.468427889462E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-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 16 -0.004502573 0.003894371 0.006858006 2 8 -0.009190899 -0.006726024 0.007694081 3 8 -0.000345385 -0.001068312 0.000704366 4 6 0.000181886 -0.002529001 0.000167749 5 6 0.004555797 0.000004648 -0.007841427 6 6 0.000003071 0.000370207 -0.000113418 7 6 -0.000099297 0.000512190 -0.000547832 8 6 0.008466515 0.004527699 -0.009505564 9 6 0.001944486 0.001223976 0.001449173 10 1 -0.000487942 0.000136971 0.000312213 11 1 0.000143299 -0.000107458 -0.000187727 12 1 0.000368539 0.000124367 -0.000306867 13 1 -0.000606338 -0.000018510 0.000233614 14 6 -0.000213510 0.000142514 0.000362847 15 1 -0.000080742 0.000003525 0.000125103 16 1 0.000020340 0.000023472 -0.000019845 17 6 -0.000101879 -0.000402455 0.000454526 18 1 -0.000115076 -0.000097059 0.000211991 19 1 0.000059707 -0.000015120 -0.000050988 ------------------------------------------------------------------- Cartesian Forces: Max 0.009505564 RMS 0.003118261 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 = 0.000004626 at pt 69 Maximum DWI gradient std dev = 0.012293161 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.60630 # 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 16 0 1.334042 0.382909 -0.754174 2 8 0 0.556972 -0.865501 -1.111050 3 8 0 2.705415 0.483117 -0.345630 4 6 0 0.520014 -0.388175 1.747073 5 6 0 0.183178 0.823282 1.098934 6 6 0 -1.103212 0.918976 0.376343 7 6 0 -1.611619 -0.369857 -0.166077 8 6 0 -0.676302 -1.522846 0.010847 9 6 0 0.081046 -1.587289 1.211587 10 1 0 1.221666 -0.375382 2.583162 11 1 0 0.583805 1.757907 1.496864 12 1 0 -0.901560 -2.438883 -0.542695 13 1 0 0.420833 -2.542426 1.596244 14 6 0 -1.730074 2.090404 0.196344 15 1 0 -2.655957 2.197086 -0.347333 16 1 0 -1.365537 3.025650 0.592689 17 6 0 -2.783786 -0.514375 -0.795428 18 1 0 -3.480216 0.298999 -0.950158 19 1 0 -3.134772 -1.454249 -1.197570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.513184 0.000000 3 O 1.434439 2.649612 0.000000 4 C 2.741066 2.897943 3.148735 0.000000 5 C 2.225404 2.806375 2.926458 1.414627 0.000000 6 C 2.739643 2.855329 3.900880 2.494475 1.478545 7 C 3.096681 2.416904 4.404156 2.864322 2.499026 8 C 2.873785 1.792127 3.948034 2.394396 2.725244 9 C 3.052195 2.478331 3.687657 1.384671 2.415363 10 H 3.424243 3.785398 3.393575 1.091570 2.172139 11 H 2.742379 3.699216 3.085628 2.161559 1.091958 12 H 3.606266 2.219431 4.646202 3.386638 3.809637 13 H 3.862124 3.187484 4.259589 2.161802 3.410541 14 C 3.634257 3.959448 4.748755 3.689310 2.465928 15 H 4.401913 4.503955 5.628677 4.599663 3.469829 16 H 4.010716 4.662599 4.890559 4.067198 2.739567 17 C 4.214656 3.373955 5.597199 4.170771 3.765742 18 H 4.818976 4.204859 6.217828 4.873305 4.230143 19 H 4.852014 3.739396 6.211841 4.812992 4.633560 6 7 8 9 10 6 C 0.000000 7 C 1.487880 0.000000 8 C 2.505660 1.495160 0.000000 9 C 2.895076 2.499043 1.421093 0.000000 10 H 3.456946 3.947892 3.396434 2.156606 0.000000 11 H 2.192123 3.480322 3.815685 3.394773 2.477464 12 H 3.487193 2.219661 1.093744 2.183629 4.305475 13 H 3.973937 3.457846 2.180994 1.084299 2.512254 14 C 1.340745 2.489631 3.768344 4.223304 4.526563 15 H 2.137355 2.777173 4.229092 4.923709 5.499214 16 H 2.133940 3.487944 4.637068 4.873895 4.714088 17 C 2.500374 1.338261 2.471554 3.658759 5.241930 18 H 2.791796 2.133965 3.479164 4.573163 5.920037 19 H 3.498090 2.135387 2.740265 4.020351 5.868257 11 12 13 14 15 11 H 0.000000 12 H 4.896852 0.000000 13 H 4.304567 2.516845 0.000000 14 C 2.675060 4.663374 5.296153 0.000000 15 H 3.753665 4.960674 5.975542 1.078992 0.000000 16 H 2.494923 5.600491 5.933104 1.079196 1.798706 17 C 4.664605 2.703771 4.483600 2.979730 2.751209 18 H 4.963124 3.783053 5.456744 2.754377 2.155350 19 H 5.604082 2.526974 4.651006 4.059647 3.779473 16 17 18 19 16 H 0.000000 17 C 4.058335 0.000000 18 H 3.779798 1.081913 0.000000 19 H 5.138552 1.080867 1.804002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5753220 0.9532360 0.8638986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6481445625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000042 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223445579184E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-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 16 -0.007038867 0.006673385 0.010806219 2 8 -0.014600658 -0.011163071 0.011714945 3 8 -0.000384873 -0.001669733 0.001227766 4 6 0.000348084 -0.003656909 0.000414974 5 6 0.007313911 -0.000199342 -0.012366827 6 6 -0.000105967 0.000520920 -0.000128205 7 6 -0.000247713 0.000800816 -0.000716319 8 6 0.013585472 0.007241880 -0.014898870 9 6 0.002886437 0.001751917 0.002074270 10 1 -0.000786064 0.000235885 0.000560808 11 1 0.000225698 -0.000165593 -0.000292160 12 1 0.000532805 0.000200791 -0.000427268 13 1 -0.000997385 -0.000071347 0.000393790 14 6 -0.000322536 0.000228070 0.000563925 15 1 -0.000126407 0.000003972 0.000194209 16 1 0.000037581 0.000039042 -0.000041927 17 6 -0.000228525 -0.000602237 0.000687257 18 1 -0.000182675 -0.000146001 0.000318253 19 1 0.000091682 -0.000022447 -0.000084842 ------------------------------------------------------------------- Cartesian Forces: Max 0.014898870 RMS 0.004940130 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 = 0.000002559 at pt 17 Maximum DWI gradient std dev = 0.006572765 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 0.90947 # 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 16 0 1.330471 0.386417 -0.748695 2 8 0 0.542198 -0.877045 -1.099415 3 8 0 2.705094 0.481416 -0.344330 4 6 0 0.520400 -0.393194 1.747607 5 6 0 0.193090 0.822980 1.082195 6 6 0 -1.103373 0.919632 0.376194 7 6 0 -1.611983 -0.368770 -0.166957 8 6 0 -0.657938 -1.513025 -0.009266 9 6 0 0.084940 -1.584749 1.214429 10 1 0 1.209505 -0.371506 2.593317 11 1 0 0.587431 1.755441 1.492162 12 1 0 -0.893442 -2.435888 -0.549381 13 1 0 0.404825 -2.544604 1.603079 14 6 0 -1.730507 2.090724 0.197108 15 1 0 -2.657881 2.197142 -0.344105 16 1 0 -1.364895 3.026212 0.591924 17 6 0 -2.784126 -0.515189 -0.794505 18 1 0 -3.483274 0.296832 -0.945147 19 1 0 -3.133345 -1.454708 -1.198987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.529940 0.000000 3 O 1.436009 2.663398 0.000000 4 C 2.737797 2.887927 3.148655 0.000000 5 C 2.199177 2.787721 2.908918 1.424424 0.000000 6 C 2.733732 2.848399 3.900719 2.498185 1.479391 7 C 3.093018 2.401732 4.403570 2.865870 2.497787 8 C 2.847526 1.741615 3.924289 2.393555 2.715227 9 C 3.048064 2.462480 3.682929 1.376120 2.413781 10 H 3.429012 3.786442 3.405001 1.091128 2.177932 11 H 2.729061 3.694361 3.079015 2.164804 1.092273 12 H 3.598738 2.189427 4.637043 3.383445 3.803001 13 H 3.870212 3.178538 4.270882 2.159354 3.414202 14 C 3.628884 3.956490 4.749483 3.693302 2.467951 15 H 4.398792 4.501291 5.630738 4.602887 3.471411 16 H 4.003845 4.661871 4.890538 4.072134 2.742610 17 C 4.212470 3.359813 5.597090 4.170985 3.765172 18 H 4.818585 4.195975 6.220205 4.874061 4.231147 19 H 4.849552 3.721992 6.210183 4.812389 4.632152 6 7 8 9 10 6 C 0.000000 7 C 1.487843 0.000000 8 C 2.502961 1.498128 0.000000 9 C 2.895971 2.503274 1.433333 0.000000 10 H 3.454284 3.947140 3.400566 2.153587 0.000000 11 H 2.191525 3.478847 3.806324 3.389174 2.474555 12 H 3.487158 2.221604 1.094925 2.189223 4.308203 13 H 3.972510 3.454677 2.189355 1.083834 2.520007 14 C 1.340457 2.489117 3.765635 4.223730 4.521954 15 H 2.137138 2.776542 4.228147 4.924916 5.493913 16 H 2.133685 3.487528 4.633129 4.873447 4.709309 17 C 2.500835 1.337600 2.476480 3.662147 5.238995 18 H 2.792445 2.133152 3.483386 4.575617 5.915199 19 H 3.498495 2.135155 2.747085 4.024779 5.866451 11 12 13 14 15 11 H 0.000000 12 H 4.891638 0.000000 13 H 4.305350 2.516029 0.000000 14 C 2.676269 4.663490 5.293644 0.000000 15 H 3.754868 4.961889 5.971252 1.079008 0.000000 16 H 2.497371 5.599944 5.931975 1.079208 1.798700 17 C 4.663904 2.706263 4.476198 2.980636 2.752368 18 H 4.963734 3.785712 5.448351 2.755901 2.157244 19 H 5.602813 2.530191 4.643069 4.060434 3.780594 16 17 18 19 16 H 0.000000 17 C 4.059300 0.000000 18 H 3.781485 1.082071 0.000000 19 H 5.139399 1.080859 1.804100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5798097 0.9564528 0.8652061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8981354061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126203336953E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.14D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=7.17D-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 16 -0.009325194 0.009621095 0.014463730 2 8 -0.019133820 -0.015400396 0.014759089 3 8 -0.000443583 -0.002291904 0.001746781 4 6 0.000557552 -0.004368997 0.000751250 5 6 0.009857861 -0.000444950 -0.016371808 6 6 -0.000205148 0.000623588 -0.000212848 7 6 -0.000372821 0.001016919 -0.000834208 8 6 0.018003607 0.009591400 -0.019425192 9 6 0.003556077 0.002035951 0.002452513 10 1 -0.001087701 0.000342711 0.000802785 11 1 0.000321577 -0.000215583 -0.000416014 12 1 0.000628514 0.000262133 -0.000493499 13 1 -0.001387601 -0.000114080 0.000528860 14 6 -0.000385048 0.000305307 0.000800884 15 1 -0.000173353 -0.000001093 0.000274307 16 1 0.000059598 0.000055843 -0.000069669 17 6 -0.000348429 -0.000789042 0.000940369 18 1 -0.000248803 -0.000198469 0.000417802 19 1 0.000126713 -0.000030434 -0.000115131 ------------------------------------------------------------------- Cartesian Forces: Max 0.019425192 RMS 0.006529887 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 = 0.000006726 at pt 27 Maximum DWI gradient std dev = 0.005464827 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.21265 # 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 16 0 1.326839 0.390264 -0.743075 2 8 0 0.527617 -0.889085 -1.088338 3 8 0 2.704756 0.479593 -0.342939 4 6 0 0.520909 -0.397688 1.748360 5 6 0 0.203290 0.822502 1.065320 6 6 0 -1.103568 0.920240 0.375935 7 6 0 -1.612361 -0.367739 -0.167777 8 6 0 -0.639547 -1.503199 -0.029097 9 6 0 0.088540 -1.582541 1.216938 10 1 0 1.196398 -0.367194 2.603999 11 1 0 0.591563 1.752956 1.486807 12 1 0 -0.886212 -2.432903 -0.555236 13 1 0 0.387751 -2.546752 1.609895 14 6 0 -1.730882 2.091043 0.197975 15 1 0 -2.659991 2.197086 -0.340520 16 1 0 -1.364097 3.026869 0.590977 17 6 0 -2.784490 -0.516016 -0.793501 18 1 0 -3.486462 0.294457 -0.940009 19 1 0 -3.131771 -1.455171 -1.200434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.547480 0.000000 3 O 1.437618 2.677468 0.000000 4 C 2.734527 2.878953 3.148387 0.000000 5 C 2.172437 2.770011 2.891041 1.433977 0.000000 6 C 2.727624 2.842273 3.900549 2.501880 1.480770 7 C 3.089406 2.387204 4.402971 2.867633 2.496755 8 C 2.821638 1.691568 3.900554 2.393358 2.704997 9 C 3.044173 2.447033 3.678341 1.368659 2.412548 10 H 3.434190 3.788535 3.417109 1.090566 2.183844 11 H 2.714761 3.689965 3.071646 2.167641 1.092772 12 H 3.592095 2.160205 4.628472 3.380628 3.796166 13 H 3.878713 3.169840 4.282620 2.157633 3.417962 14 C 3.623242 3.954312 4.750184 3.697031 2.470325 15 H 4.395619 4.499392 5.632966 4.605908 3.473362 16 H 3.996563 4.661907 4.890438 4.076809 2.746076 17 C 4.210334 3.346067 5.596970 4.171417 3.764794 18 H 4.818281 4.187554 6.222697 4.874978 4.232546 19 H 4.847062 3.704611 6.208354 4.812040 4.630774 6 7 8 9 10 6 C 0.000000 7 C 1.487744 0.000000 8 C 2.500484 1.501622 0.000000 9 C 2.896950 2.507239 1.445340 0.000000 10 H 3.451318 3.946121 3.405054 2.151361 0.000000 11 H 2.191100 3.477395 3.796859 3.383991 2.471635 12 H 3.486817 2.223133 1.096365 2.194051 4.311054 13 H 3.970733 3.450893 2.197871 1.083349 2.528364 14 C 1.340140 2.488660 3.763130 4.224193 4.516730 15 H 2.136843 2.775913 4.227444 4.926020 5.487937 16 H 2.133543 3.487220 4.629360 4.873257 4.704046 17 C 2.501182 1.336938 2.481859 3.665193 5.235707 18 H 2.793117 2.132393 3.488016 4.577793 5.909903 19 H 3.498732 2.134830 2.754182 4.028687 5.864337 11 12 13 14 15 11 H 0.000000 12 H 4.886223 0.000000 13 H 4.306295 2.514704 0.000000 14 C 2.677526 4.663355 5.290677 0.000000 15 H 3.756192 4.962781 5.966309 1.079103 0.000000 16 H 2.499994 5.599222 5.930633 1.079237 1.798768 17 C 4.663236 2.708262 4.468032 2.981589 2.753474 18 H 4.964569 3.787855 5.439118 2.757678 2.159268 19 H 5.601478 2.532741 4.634278 4.061240 3.781668 16 17 18 19 16 H 0.000000 17 C 4.060336 0.000000 18 H 3.783441 1.082172 0.000000 19 H 5.140283 1.080838 1.804113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5840778 0.9596050 0.8664291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1417281945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557031879282E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-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=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.011263318 0.012265303 0.017432830 2 8 -0.021757702 -0.018581252 0.016268110 3 8 -0.000593110 -0.002930432 0.002183117 4 6 0.000744302 -0.004452358 0.001047432 5 6 0.011903584 -0.000783494 -0.019331043 6 6 -0.000219131 0.000672401 -0.000412172 7 6 -0.000388101 0.001143989 -0.000929892 8 6 0.020898255 0.011092092 -0.022145106 9 6 0.003772019 0.002043422 0.002419554 10 1 -0.001357251 0.000444547 0.000996231 11 1 0.000437552 -0.000250927 -0.000568069 12 1 0.000656855 0.000306024 -0.000508547 13 1 -0.001722320 -0.000133146 0.000615217 14 6 -0.000387259 0.000364933 0.001078989 15 1 -0.000221668 -0.000012729 0.000369588 16 1 0.000086309 0.000072239 -0.000100837 17 6 -0.000442156 -0.000967424 0.001212855 18 1 -0.000311120 -0.000253229 0.000511635 19 1 0.000164261 -0.000039959 -0.000139890 ------------------------------------------------------------------- Cartesian Forces: Max 0.022145106 RMS 0.007615322 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 = 0.000009394 at pt 28 Maximum DWI gradient std dev = 0.004711177 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.51583 # 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 16 0 1.322998 0.394507 -0.737178 2 8 0 0.513497 -0.901544 -1.077905 3 8 0 2.704315 0.477530 -0.341439 4 6 0 0.521500 -0.401553 1.749242 5 6 0 0.213994 0.821746 1.048052 6 6 0 -1.103704 0.920814 0.375475 7 6 0 -1.612663 -0.366741 -0.168598 8 6 0 -0.621250 -1.493482 -0.048437 9 6 0 0.091767 -1.580639 1.219002 10 1 0 1.182067 -0.362325 2.615270 11 1 0 0.596576 1.750429 1.480296 12 1 0 -0.879716 -2.429869 -0.560423 13 1 0 0.369359 -2.548792 1.616694 14 6 0 -1.731193 2.091366 0.199015 15 1 0 -2.662418 2.196886 -0.336245 16 1 0 -1.363076 3.027638 0.589810 17 6 0 -2.784878 -0.516914 -0.792351 18 1 0 -3.489932 0.291737 -0.934444 19 1 0 -3.129959 -1.455688 -1.201947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.565610 0.000000 3 O 1.439284 2.691452 0.000000 4 C 2.731006 2.871030 3.147763 0.000000 5 C 2.144637 2.753021 2.872432 1.443152 0.000000 6 C 2.721007 2.837013 3.900188 2.505429 1.482734 7 C 3.085593 2.373480 4.402154 2.869490 2.495880 8 C 2.796241 1.642512 3.876870 2.393708 2.694476 9 C 3.040357 2.432038 3.673751 1.362376 2.411559 10 H 3.439704 3.791739 3.429974 1.089905 2.189831 11 H 2.698779 3.685683 3.062932 2.170021 1.093460 12 H 3.586124 2.131808 4.620195 3.378169 3.788983 13 H 3.887563 3.161497 4.294756 2.156699 3.421698 14 C 3.617163 3.953058 4.750819 3.700335 2.473167 15 H 4.392363 4.498529 5.635426 4.608522 3.475778 16 H 3.988642 4.662753 4.890188 4.081085 2.750108 17 C 4.208132 3.332981 5.596739 4.171947 3.764616 18 H 4.818067 4.179945 6.225341 4.875901 4.234415 19 H 4.844384 3.687443 6.206171 4.811848 4.629388 6 7 8 9 10 6 C 0.000000 7 C 1.487566 0.000000 8 C 2.498257 1.505617 0.000000 9 C 2.897922 2.510790 1.456843 0.000000 10 H 3.447879 3.944674 3.409810 2.150025 0.000000 11 H 2.190854 3.475917 3.787226 3.379219 2.468743 12 H 3.486137 2.224239 1.098069 2.198027 4.314013 13 H 3.968463 3.446306 2.206274 1.082837 2.537377 14 C 1.339804 2.488268 3.760896 4.224592 4.510651 15 H 2.136468 2.775297 4.227057 4.926868 5.480973 16 H 2.133523 3.487016 4.625817 4.873260 4.698094 17 C 2.501445 1.336304 2.487646 3.667716 5.231867 18 H 2.793871 2.131725 3.493043 4.579486 5.903884 19 H 3.498820 2.134434 2.761456 4.031889 5.861754 11 12 13 14 15 11 H 0.000000 12 H 4.880457 0.000000 13 H 4.307380 2.512800 0.000000 14 C 2.678886 4.662974 5.287078 0.000000 15 H 3.757684 4.963381 5.960461 1.079267 0.000000 16 H 2.502892 5.598308 5.928945 1.079275 1.798893 17 C 4.662618 2.709766 4.458838 2.982648 2.754585 18 H 4.965713 3.789493 5.428723 2.759812 2.161531 19 H 5.600061 2.534597 4.624375 4.062123 3.782768 16 17 18 19 16 H 0.000000 17 C 4.061495 0.000000 18 H 3.785766 1.082223 0.000000 19 H 5.141253 1.080809 1.804060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5882322 0.9627653 0.8675982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3841462001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103243668500E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=1.35D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-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 16 -0.012766103 0.014330237 0.019468859 2 8 -0.021844328 -0.020152280 0.015913232 3 8 -0.000866250 -0.003576601 0.002497748 4 6 0.000839533 -0.003950210 0.001185690 5 6 0.013271623 -0.001203110 -0.021018732 6 6 -0.000087611 0.000673479 -0.000723904 7 6 -0.000262519 0.001182882 -0.001010900 8 6 0.021686093 0.011417628 -0.022552061 9 6 0.003514200 0.001859838 0.002018901 10 1 -0.001567713 0.000531090 0.001111108 11 1 0.000566709 -0.000267862 -0.000738881 12 1 0.000619719 0.000323171 -0.000475990 13 1 -0.001960308 -0.000120913 0.000646344 14 6 -0.000327580 0.000396372 0.001392834 15 1 -0.000269103 -0.000029456 0.000479936 16 1 0.000116871 0.000085670 -0.000131046 17 6 -0.000499150 -0.001141527 0.001495549 18 1 -0.000364734 -0.000306771 0.000597192 19 1 0.000200650 -0.000051637 -0.000155881 ------------------------------------------------------------------- Cartesian Forces: Max 0.022552061 RMS 0.008046189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010598 at pt 19 Maximum DWI gradient std dev = 0.004272413 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.81899 # 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 16 0 1.318781 0.399275 -0.730835 2 8 0 0.500246 -0.914363 -1.068354 3 8 0 2.703663 0.475069 -0.339787 4 6 0 0.522118 -0.404749 1.750147 5 6 0 0.225480 0.820620 1.030008 6 6 0 -1.103659 0.921372 0.374710 7 6 0 -1.612803 -0.365756 -0.169478 8 6 0 -0.603346 -1.484078 -0.067008 9 6 0 0.094557 -1.578966 1.220590 10 1 0 1.166108 -0.356719 2.627216 11 1 0 0.602881 1.747831 1.472084 12 1 0 -0.873944 -2.426836 -0.565003 13 1 0 0.349299 -2.550614 1.623561 14 6 0 -1.731422 2.091695 0.200329 15 1 0 -2.665323 2.196503 -0.330839 16 1 0 -1.361729 3.028532 0.588379 17 6 0 -2.785295 -0.517950 -0.790967 18 1 0 -3.493848 0.288509 -0.928119 19 1 0 -3.127815 -1.456326 -1.203546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.584160 0.000000 3 O 1.441029 2.704881 0.000000 4 C 2.726976 2.864285 3.146592 0.000000 5 C 2.115043 2.736564 2.852566 1.451937 0.000000 6 C 2.713490 2.832820 3.899410 2.508700 1.485321 7 C 3.081327 2.360916 4.400894 2.871300 2.495103 8 C 2.771688 1.595363 3.853437 2.394508 2.683659 9 C 3.036481 2.417756 3.668960 1.357212 2.410700 10 H 3.445481 3.796258 3.443697 1.089165 2.195901 11 H 2.680293 3.681255 3.052226 2.171968 1.094342 12 H 3.580844 2.104599 4.612055 3.376055 3.781371 13 H 3.896784 3.153809 4.307265 2.156531 3.425326 14 C 3.610414 3.953010 4.751336 3.703055 2.476584 15 H 4.388976 4.499138 5.638211 4.610509 3.478750 16 H 3.979755 4.664562 4.889691 4.084851 2.754841 17 C 4.205752 3.320974 5.596277 4.172416 3.764636 18 H 4.817944 4.173650 6.228168 4.876648 4.236839 19 H 4.841376 3.670807 6.203427 4.811665 4.627940 6 7 8 9 10 6 C 0.000000 7 C 1.487301 0.000000 8 C 2.496321 1.510016 0.000000 9 C 2.898780 2.513811 1.467644 0.000000 10 H 3.443710 3.942578 3.414783 2.149583 0.000000 11 H 2.190786 3.474368 3.777436 3.374792 2.465904 12 H 3.485158 2.224951 1.100008 2.201186 4.317113 13 H 3.965527 3.440703 2.214284 1.082303 2.547092 14 C 1.339460 2.487950 3.759013 4.224794 4.503354 15 H 2.136013 2.774708 4.227060 4.927275 5.472558 16 H 2.133630 3.486915 4.622589 4.873346 4.691134 17 C 2.501670 1.335721 2.493677 3.669559 5.227194 18 H 2.794796 2.131180 3.498368 4.580509 5.896772 19 H 3.498792 2.133987 2.768652 4.034248 5.858468 11 12 13 14 15 11 H 0.000000 12 H 4.874278 0.000000 13 H 4.308583 2.510271 0.000000 14 C 2.680406 4.662417 5.282616 0.000000 15 H 3.759388 4.963783 5.953381 1.079488 0.000000 16 H 2.506157 5.597256 5.926727 1.079314 1.799053 17 C 4.662071 2.710751 4.448297 2.983884 2.755788 18 H 4.967272 3.790626 5.416776 2.762430 2.164172 19 H 5.598546 2.535658 4.613060 4.063156 3.784003 16 17 18 19 16 H 0.000000 17 C 4.062840 0.000000 18 H 3.788591 1.082235 0.000000 19 H 5.142373 1.080782 1.803965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5923554 0.9660039 0.8687371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6282451179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151034327940E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-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=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-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 16 -0.013726086 0.015713406 0.020408532 2 8 -0.019198159 -0.019883406 0.013618560 3 8 -0.001257782 -0.004217509 0.002686183 4 6 0.000795695 -0.003041453 0.001094749 5 6 0.013851184 -0.001633633 -0.021393083 6 6 0.000221648 0.000638732 -0.001123115 7 6 -0.000014662 0.001142331 -0.001071025 8 6 0.020087661 0.010419962 -0.020566379 9 6 0.002856429 0.001599617 0.001428145 10 1 -0.001697783 0.000594511 0.001128147 11 1 0.000692818 -0.000264416 -0.000904906 12 1 0.000520101 0.000302120 -0.000400067 13 1 -0.002071655 -0.000074694 0.000629629 14 6 -0.000208943 0.000388725 0.001733131 15 1 -0.000311545 -0.000048701 0.000601580 16 1 0.000150119 0.000093240 -0.000154950 17 6 -0.000516308 -0.001309127 0.001775795 18 1 -0.000402784 -0.000354003 0.000667034 19 1 0.000230050 -0.000065701 -0.000157958 ------------------------------------------------------------------- Cartesian Forces: Max 0.021393083 RMS 0.007795427 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= -0.0014241847 Current lowest Hessian eigenvalue = 0.0001626384 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010719 at pt 19 Maximum DWI gradient std dev = 0.004577111 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 2.12209 # 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 16 0 1.313980 0.404806 -0.723836 2 8 0 0.488552 -0.927474 -1.060161 3 8 0 2.702657 0.471961 -0.337902 4 6 0 0.522678 -0.407235 1.750930 5 6 0 0.238095 0.819028 1.010677 6 6 0 -1.103248 0.921935 0.373480 7 6 0 -1.612686 -0.364764 -0.170475 8 6 0 -0.586409 -1.475360 -0.084355 9 6 0 0.096807 -1.577412 1.221729 10 1 0 1.147978 -0.350096 2.639904 11 1 0 0.610993 1.745139 1.461508 12 1 0 -0.869068 -2.423991 -0.568912 13 1 0 0.327138 -2.552046 1.630710 14 6 0 -1.731533 2.092021 0.202080 15 1 0 -2.668933 2.195878 -0.323631 16 1 0 -1.359884 3.029562 0.586636 17 6 0 -2.785747 -0.519221 -0.789214 18 1 0 -3.498398 0.284555 -0.920635 19 1 0 -3.125236 -1.457185 -1.205192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.602940 0.000000 3 O 1.442872 2.717046 0.000000 4 C 2.722139 2.859029 3.144601 0.000000 5 C 2.082701 2.720545 2.830757 1.460371 0.000000 6 C 2.704536 2.830100 3.897878 2.511513 1.488560 7 C 3.076332 2.350187 4.398901 2.872869 2.494368 8 C 2.748716 1.551746 3.830705 2.395670 2.672661 9 C 3.032478 2.404767 3.663719 1.353046 2.409861 10 H 3.451403 3.802458 3.458343 1.088366 2.202072 11 H 2.658273 3.676502 3.038736 2.173541 1.095438 12 H 3.576561 2.079428 4.604034 3.374304 3.773338 13 H 3.906497 3.147392 4.320087 2.157059 3.428777 14 C 3.602661 3.954665 4.751654 3.704954 2.480680 15 H 4.385396 4.501945 5.641460 4.611549 3.482370 16 H 3.969412 4.667632 4.888797 4.087933 2.760400 17 C 4.203078 3.310757 5.595419 4.172595 3.764855 18 H 4.817901 4.169442 6.231195 4.876975 4.239930 19 H 4.837907 3.655282 6.199849 4.811270 4.626360 6 7 8 9 10 6 C 0.000000 7 C 1.486946 0.000000 8 C 2.494746 1.514623 0.000000 9 C 2.899378 2.516170 1.477516 0.000000 10 H 3.438424 3.939506 3.419927 2.149996 0.000000 11 H 2.190912 3.472724 3.767636 3.370642 2.463124 12 H 3.483987 2.225339 1.102085 2.203635 4.320418 13 H 3.961713 3.433858 2.221547 1.081771 2.557505 14 C 1.339112 2.487713 3.757600 4.224600 4.494275 15 H 2.135478 2.774168 4.227547 4.926984 5.461990 16 H 2.133867 3.486915 4.619829 4.873346 4.682667 17 C 2.501918 1.335203 2.499623 3.670528 5.221268 18 H 2.796020 2.130790 3.503762 4.580627 5.888041 19 H 3.498693 2.133501 2.775292 4.035586 5.854123 11 12 13 14 15 11 H 0.000000 12 H 4.867734 0.000000 13 H 4.309873 2.507119 0.000000 14 C 2.682148 4.661827 5.276975 0.000000 15 H 3.761357 4.964158 5.944634 1.079757 0.000000 16 H 2.509880 5.596198 5.923722 1.079348 1.799229 17 C 4.661644 2.711151 4.436041 2.985400 2.757205 18 H 4.969407 3.791215 5.402813 2.765724 2.167390 19 H 5.596925 2.535716 4.599994 4.064441 3.785529 16 17 18 19 16 H 0.000000 17 C 4.064469 0.000000 18 H 3.792120 1.082220 0.000000 19 H 5.143735 1.080771 1.803852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5964953 0.9693928 0.8698623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8734759458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 0.000042 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195071882090E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.97D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.013994394 0.016382281 0.020070147 2 8 -0.014115120 -0.017852799 0.009656779 3 8 -0.001727245 -0.004832899 0.002763994 4 6 0.000592656 -0.001925770 0.000754584 5 6 0.013543155 -0.001966188 -0.020445790 6 6 0.000705379 0.000580203 -0.001577867 7 6 0.000308695 0.001027563 -0.001100943 8 6 0.016255797 0.008183213 -0.016534498 9 6 0.001892948 0.001345759 0.000861182 10 1 -0.001725377 0.000627659 0.001034128 11 1 0.000791317 -0.000239120 -0.001030540 12 1 0.000367982 0.000237261 -0.000288684 13 1 -0.002032327 0.000003921 0.000580646 14 6 -0.000035130 0.000332373 0.002088073 15 1 -0.000342557 -0.000067431 0.000727117 16 1 0.000184191 0.000091916 -0.000166230 17 6 -0.000497900 -0.001457699 0.002037961 18 1 -0.000416661 -0.000388164 0.000708520 19 1 0.000244589 -0.000082076 -0.000138578 ------------------------------------------------------------------- Cartesian Forces: Max 0.020445790 RMS 0.006961240 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 = 0.000009799 at pt 29 Maximum DWI gradient std dev = 0.005447150 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30293 NET REACTION COORDINATE UP TO THIS POINT = 2.42502 # 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 16 0 1.308365 0.411455 -0.716009 2 8 0 0.479571 -0.940712 -1.054129 3 8 0 2.701085 0.467809 -0.335647 4 6 0 0.523032 -0.408893 1.751359 5 6 0 0.252141 0.816901 0.989598 6 6 0 -1.102169 0.922527 0.371519 7 6 0 -1.612175 -0.363769 -0.171667 8 6 0 -0.571433 -1.467980 -0.099714 9 6 0 0.098265 -1.575849 1.222519 10 1 0 1.127173 -0.342093 2.653175 11 1 0 0.621483 1.742382 1.447871 12 1 0 -0.865473 -2.421698 -0.571928 13 1 0 0.302586 -2.552770 1.638516 14 6 0 -1.731446 2.092313 0.204535 15 1 0 -2.673552 2.194931 -0.313588 16 1 0 -1.357258 3.030717 0.584577 17 6 0 -2.786248 -0.520863 -0.786877 18 1 0 -3.503767 0.279603 -0.911541 19 1 0 -3.122153 -1.458432 -1.206692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.621599 0.000000 3 O 1.444825 2.726770 0.000000 4 C 2.716178 2.855780 3.141356 0.000000 5 C 2.046727 2.705134 2.806326 1.468411 0.000000 6 C 2.693434 2.829494 3.895073 2.513546 1.492425 7 C 3.070315 2.342435 4.395751 2.873877 2.493630 8 C 2.728688 1.514440 3.809503 2.397079 2.661870 9 C 3.028467 2.394143 3.657744 1.349772 2.408979 10 H 3.457176 3.810753 3.473643 1.087530 2.208265 11 H 2.631644 3.671395 3.021625 2.174806 1.096788 12 H 3.573946 2.057906 4.596240 3.372979 3.765096 13 H 3.916888 3.143309 4.332899 2.158133 3.431956 14 C 3.593485 3.958796 4.751646 3.705586 2.485481 15 H 4.381597 4.508087 5.645366 4.611080 3.486681 16 H 3.956969 4.672424 4.887275 4.089962 2.766801 17 C 4.200012 3.303524 5.593917 4.172111 3.765274 18 H 4.817908 4.168510 6.234362 4.876492 4.243803 19 H 4.833916 3.641939 6.195097 4.810298 4.624574 6 7 8 9 10 6 C 0.000000 7 C 1.486510 0.000000 8 C 2.493645 1.519080 0.000000 9 C 2.899504 2.517637 1.486079 0.000000 10 H 3.431498 3.935000 3.425095 2.151181 0.000000 11 H 2.191272 3.471023 3.758256 3.366778 2.460389 12 H 3.482809 2.225499 1.104094 2.205514 4.323966 13 H 3.956805 3.425609 2.227582 1.081284 2.568379 14 C 1.338758 2.487587 3.756844 4.223688 4.482619 15 H 2.134861 2.773736 4.228660 4.925584 5.448273 16 H 2.134228 3.487036 4.617797 4.872983 4.671974 17 C 2.502275 1.334770 2.504922 3.670298 5.213519 18 H 2.797726 2.130601 3.508802 4.579470 5.877015 19 H 3.498578 2.132979 2.780587 4.035585 5.848209 11 12 13 14 15 11 H 0.000000 12 H 4.861089 0.000000 13 H 4.311191 2.503518 0.000000 14 C 2.684141 4.661448 5.269761 0.000000 15 H 3.763615 4.964792 5.933699 1.080067 0.000000 16 H 2.514061 5.595372 5.919561 1.079375 1.799407 17 C 4.661439 2.710859 4.421773 2.987339 2.759029 18 H 4.972347 3.791168 5.386414 2.769958 2.171472 19 H 5.595241 2.534445 4.584934 4.066130 3.787604 16 17 18 19 16 H 0.000000 17 C 4.066524 0.000000 18 H 3.796643 1.082182 0.000000 19 H 5.145479 1.080792 1.803748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6006260 0.9729933 0.8709822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1137852009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 0.000034 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) = -0.232420585600E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.24D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.68D-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 16 -0.013378170 0.016266351 0.018199956 2 8 -0.007643455 -0.014531496 0.004908280 3 8 -0.002193561 -0.005385397 0.002752034 4 6 0.000241030 -0.000790097 0.000206549 5 6 0.012232979 -0.002056116 -0.018131534 6 6 0.001299519 0.000506549 -0.002041738 7 6 0.000652895 0.000832208 -0.001103164 8 6 0.011066125 0.005182325 -0.011401484 9 6 0.000724092 0.001139773 0.000497134 10 1 -0.001624492 0.000621832 0.000825223 11 1 0.000826840 -0.000190293 -0.001065836 12 1 0.000193921 0.000140095 -0.000161639 13 1 -0.001828296 0.000105436 0.000517506 14 6 0.000183295 0.000224934 0.002435163 15 1 -0.000351693 -0.000081585 0.000841812 16 1 0.000215027 0.000078717 -0.000156371 17 6 -0.000453699 -0.001562776 0.002260878 18 1 -0.000396570 -0.000400317 0.000705544 19 1 0.000234213 -0.000100144 -0.000088311 ------------------------------------------------------------------- Cartesian Forces: Max 0.018199956 RMS 0.005785493 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 = 0.000007796 at pt 33 Maximum DWI gradient std dev = 0.006710942 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30255 NET REACTION COORDINATE UP TO THIS POINT = 2.72756 # 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 16 0 1.301840 0.419566 -0.707518 2 8 0 0.474847 -0.953707 -1.051172 3 8 0 2.698684 0.462051 -0.332846 4 6 0 0.522918 -0.409487 1.751073 5 6 0 0.267399 0.814353 0.967040 6 6 0 -1.100012 0.923159 0.368450 7 6 0 -1.611065 -0.362839 -0.173174 8 6 0 -0.559655 -1.462798 -0.112139 9 6 0 0.098421 -1.574136 1.223160 10 1 0 1.103947 -0.332478 2.666162 11 1 0 0.634478 1.739767 1.431114 12 1 0 -0.863564 -2.420456 -0.573792 13 1 0 0.276148 -2.552265 1.647436 14 6 0 -1.731019 2.092511 0.208085 15 1 0 -2.679440 2.193613 -0.299409 16 1 0 -1.353489 3.031897 0.582422 17 6 0 -2.786811 -0.523038 -0.783663 18 1 0 -3.509955 0.273450 -0.900558 19 1 0 -3.118703 -1.460322 -1.207464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.639480 0.000000 3 O 1.446844 2.732365 0.000000 4 C 2.709007 2.855007 3.136280 0.000000 5 C 2.007504 2.691144 2.779383 1.475731 0.000000 6 C 2.679591 2.831631 3.890312 2.514259 1.496651 7 C 3.063119 2.339024 4.390885 2.873810 2.492889 8 C 2.713473 1.486994 3.790848 2.398539 2.652181 9 C 3.024994 2.387303 3.650833 1.347330 2.408118 10 H 3.462145 3.821030 3.488339 1.086698 2.214057 11 H 2.600394 3.666337 3.000843 2.175801 1.098408 12 H 3.573876 2.042202 4.588738 3.372140 3.757291 13 H 3.928057 3.142826 4.344686 2.159429 3.434696 14 C 3.582639 3.966234 4.751134 3.704192 2.490657 15 H 4.377715 4.518882 5.650101 4.608221 3.491434 16 H 3.941952 4.679368 4.884867 4.090205 2.773573 17 C 4.196590 3.300825 5.591448 4.170382 3.765870 18 H 4.817882 4.172199 6.237393 4.874589 4.248400 19 H 4.829610 3.632449 6.188899 4.808181 4.622586 6 7 8 9 10 6 C 0.000000 7 C 1.486042 0.000000 8 C 2.493139 1.522858 0.000000 9 C 2.898837 2.517803 1.492811 0.000000 10 H 3.422505 3.928618 3.429891 2.152918 0.000000 11 H 2.191931 3.469460 3.750201 3.363414 2.457629 12 H 3.481880 2.225543 1.105710 2.206969 4.327593 13 H 3.950721 3.416106 2.231952 1.080895 2.578859 14 C 1.338383 2.487668 3.756974 4.221555 4.467633 15 H 2.134169 2.773591 4.230591 4.922465 5.430448 16 H 2.134669 3.487335 4.616803 4.871769 4.658324 17 C 2.502826 1.334443 2.508848 3.668339 5.203422 18 H 2.800058 2.130665 3.512895 4.576475 5.863168 19 H 3.498514 2.132416 2.783607 4.033704 5.840187 11 12 13 14 15 11 H 0.000000 12 H 4.855022 0.000000 13 H 4.312393 2.500035 0.000000 14 C 2.686225 4.661618 5.260646 0.000000 15 H 3.765997 4.966118 5.920225 1.080405 0.000000 16 H 2.518311 5.595089 5.913784 1.079400 1.799582 17 C 4.661624 2.709819 4.405647 2.989875 2.761561 18 H 4.976254 3.790421 5.367636 2.775371 2.176732 19 H 5.593660 2.531610 4.568129 4.068423 3.790614 16 17 18 19 16 H 0.000000 17 C 4.069172 0.000000 18 H 3.802448 1.082125 0.000000 19 H 5.147787 1.080862 1.803673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6045706 0.9768076 0.8721001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3368102862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 0.000017 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262041482611E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.011726118 0.015218447 0.014615990 2 8 -0.001726516 -0.010849262 0.000975858 3 8 -0.002530158 -0.005808248 0.002657918 4 6 -0.000203902 0.000170307 -0.000404778 5 6 0.009893931 -0.001748390 -0.014496674 6 6 0.001821337 0.000422350 -0.002419656 7 6 0.000967371 0.000556128 -0.001112650 8 6 0.006257970 0.002377947 -0.006769569 9 6 -0.000482615 0.001005095 0.000397477 10 1 -0.001379456 0.000567347 0.000533811 11 1 0.000757696 -0.000119489 -0.000956819 12 1 0.000059115 0.000045093 -0.000060239 13 1 -0.001485320 0.000202387 0.000452323 14 6 0.000406102 0.000088135 0.002721693 15 1 -0.000324030 -0.000084439 0.000916130 16 1 0.000233340 0.000052323 -0.000114394 17 6 -0.000391719 -0.001595988 0.002416924 18 1 -0.000337137 -0.000381239 0.000648641 19 1 0.000190109 -0.000118504 -0.000001986 ------------------------------------------------------------------- Cartesian Forces: Max 0.015218447 RMS 0.004571332 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 = 0.000005161 at pt 33 Maximum DWI gradient std dev = 0.007472800 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30209 NET REACTION COORDINATE UP TO THIS POINT = 3.02965 # 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 16 0 1.294686 0.429192 -0.699269 2 8 0 0.475291 -0.966088 -1.051300 3 8 0 2.695251 0.454031 -0.329352 4 6 0 0.521968 -0.408777 1.749743 5 6 0 0.282570 0.811964 0.944752 6 6 0 -1.096513 0.923812 0.363937 7 6 0 -1.609081 -0.362140 -0.175229 8 6 0 -0.551324 -1.460189 -0.121532 9 6 0 0.096604 -1.572098 1.223928 10 1 0 1.080038 -0.321572 2.677206 11 1 0 0.648705 1.737799 1.412996 12 1 0 -0.862977 -2.420529 -0.574767 13 1 0 0.249321 -2.549982 1.657708 14 6 0 -1.730111 2.092557 0.213159 15 1 0 -2.686493 2.192093 -0.280207 16 1 0 -1.348350 3.032841 0.580981 17 6 0 -2.787430 -0.525896 -0.779237 18 1 0 -3.516571 0.266184 -0.887790 19 1 0 -3.115457 -1.463187 -1.206320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.655940 0.000000 3 O 1.448806 2.732429 0.000000 4 C 2.701286 2.856329 3.128935 0.000000 5 C 1.968171 2.680081 2.751816 1.481733 0.000000 6 C 2.663247 2.836404 3.883146 2.513112 1.500574 7 C 3.054944 2.340269 4.383739 2.872118 2.492232 8 C 2.703939 1.470558 3.774609 2.399811 2.644810 9 C 3.023119 2.384809 3.642917 1.345634 2.407546 10 H 3.465589 3.831825 3.499982 1.085926 2.218617 11 H 2.567374 3.662490 2.978622 2.176522 1.100217 12 H 3.576578 2.033087 4.580863 3.371729 3.751030 13 H 3.940000 3.146190 4.353743 2.160454 3.436873 14 C 3.570533 3.977181 4.750045 3.699949 2.495202 15 H 4.374153 4.534927 5.655656 4.602113 3.495799 16 H 3.924751 4.688437 4.881565 4.087644 2.779302 17 C 4.193120 3.303503 5.587705 4.166721 3.766551 18 H 4.817707 4.180932 6.239702 4.870519 4.253182 19 H 4.825718 3.628307 6.181353 4.804264 4.620607 6 7 8 9 10 6 C 0.000000 7 C 1.485631 0.000000 8 C 2.493265 1.525596 0.000000 9 C 2.897012 2.516148 1.497531 0.000000 10 H 3.411681 3.920382 3.433763 2.154756 0.000000 11 H 2.192916 3.468400 3.744592 3.360949 2.454646 12 H 3.481425 2.225593 1.106708 2.208151 4.330849 13 H 3.943647 3.405873 2.234810 1.080622 2.587523 14 C 1.337964 2.488178 3.758133 4.217611 4.449324 15 H 2.133423 2.774156 4.233590 4.917030 5.408471 16 H 2.135072 3.487941 4.616935 4.868957 4.641478 17 C 2.503538 1.334222 2.511105 3.663995 5.190959 18 H 2.802852 2.130975 3.515708 4.570959 5.846663 19 H 3.498515 2.131812 2.784161 4.029306 5.829858 11 12 13 14 15 11 H 0.000000 12 H 4.850574 0.000000 13 H 4.313288 2.497580 0.000000 14 C 2.687792 4.662692 5.249575 0.000000 15 H 3.767872 4.968728 5.904387 1.080732 0.000000 16 H 2.521430 5.595586 5.905913 1.079430 1.799758 17 C 4.662319 2.708313 4.388334 2.993171 2.765264 18 H 4.980842 3.789191 5.347176 2.781936 2.183418 19 H 5.592499 2.527653 4.550331 4.071538 3.795098 16 17 18 19 16 H 0.000000 17 C 4.072562 0.000000 18 H 3.809576 1.082045 0.000000 19 H 5.150863 1.080979 1.803629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6080061 0.9807498 0.8732391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5332460356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000442 -0.000007 0.000363 Rot= 1.000000 0.000084 -0.000010 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) = -0.284542219313E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.73D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-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 16 -0.009147663 0.013159880 0.009677848 2 8 0.001953182 -0.007680748 -0.000859409 3 8 -0.002614503 -0.006015188 0.002449510 4 6 -0.000638789 0.000787676 -0.000824829 5 6 0.006849325 -0.001021696 -0.010021434 6 6 0.001981837 0.000336207 -0.002550499 7 6 0.001207686 0.000258362 -0.001189376 8 6 0.003326411 0.000643340 -0.003890250 9 6 -0.001447640 0.000953458 0.000429802 10 1 -0.001026295 0.000462038 0.000252584 11 1 0.000571422 -0.000040139 -0.000700031 12 1 0.000017931 -0.000013041 -0.000026170 13 1 -0.001097554 0.000256985 0.000378313 14 6 0.000537857 -0.000019108 0.002859587 15 1 -0.000250206 -0.000067014 0.000906658 16 1 0.000224479 0.000016985 -0.000032155 17 6 -0.000313871 -0.001552178 0.002478765 18 1 -0.000249794 -0.000330792 0.000553635 19 1 0.000116186 -0.000135026 0.000107451 ------------------------------------------------------------------- Cartesian Forces: Max 0.013159880 RMS 0.003450443 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 = 0.000003184 at pt 33 Maximum DWI gradient std dev = 0.007824088 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30200 NET REACTION COORDINATE UP TO THIS POINT = 3.33165 # 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 16 0 1.287514 0.440067 -0.692754 2 8 0 0.480603 -0.977809 -1.053117 3 8 0 2.690718 0.442910 -0.325102 4 6 0 0.519755 -0.406674 1.747422 5 6 0 0.295683 0.810750 0.925322 6 6 0 -1.091944 0.924466 0.357932 7 6 0 -1.605873 -0.361809 -0.178333 8 6 0 -0.544880 -1.459484 -0.129276 9 6 0 0.092316 -1.569448 1.224962 10 1 0 1.057689 -0.310332 2.685073 11 1 0 0.661495 1.737156 1.396830 12 1 0 -0.862029 -2.421607 -0.576094 13 1 0 0.223109 -2.545686 1.669048 14 6 0 -1.728785 2.092509 0.220191 15 1 0 -2.694107 2.191035 -0.256227 16 1 0 -1.342100 3.033145 0.582055 17 6 0 -2.788109 -0.529654 -0.773174 18 1 0 -3.523097 0.258010 -0.873199 19 1 0 -3.113345 -1.467474 -1.201581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.670730 0.000000 3 O 1.450571 2.726363 0.000000 4 C 2.694602 2.858451 3.119331 0.000000 5 C 1.933728 2.673454 2.726731 1.485994 0.000000 6 C 2.645827 2.842993 3.873882 2.510019 1.503453 7 C 3.046198 2.344800 4.373764 2.868596 2.491759 8 C 2.698790 1.461885 3.758529 2.400802 2.640584 9 C 3.023952 2.385466 3.633728 1.344512 2.407589 10 H 3.467799 3.840914 3.506467 1.085285 2.221306 11 H 2.537853 3.661419 2.959369 2.176927 1.101983 12 H 3.580966 2.028488 4.570608 3.371647 3.747355 13 H 3.952946 3.151939 4.358604 2.160905 3.438612 14 C 3.558383 3.991185 4.748739 3.692463 2.497716 15 H 4.371470 4.555808 5.661892 4.592561 3.498584 16 H 3.906925 4.699339 4.878101 4.081292 2.781943 17 C 4.190170 3.311146 5.582489 4.160588 3.767139 18 H 4.817435 4.193951 6.240680 4.863549 4.257144 19 H 4.823399 3.630190 6.172919 4.798055 4.619035 6 7 8 9 10 6 C 0.000000 7 C 1.485331 0.000000 8 C 2.493967 1.527418 0.000000 9 C 2.893756 2.512266 1.500691 0.000000 10 H 3.400182 3.911050 3.436472 2.156210 0.000000 11 H 2.194156 3.468105 3.742038 3.359633 2.451275 12 H 3.481590 2.225823 1.107208 2.209242 4.333360 13 H 3.935778 3.395190 2.236875 1.080444 2.593384 14 C 1.337484 2.489499 3.760374 4.211401 4.428738 15 H 2.132677 2.776208 4.238111 4.909104 5.383684 16 H 2.135260 3.489051 4.617929 4.863614 4.621743 17 C 2.504165 1.334049 2.512223 3.656578 5.176652 18 H 2.805414 2.131375 3.517525 4.562136 5.828199 19 H 3.498502 2.131197 2.783329 4.021787 5.817438 11 12 13 14 15 11 H 0.000000 12 H 4.848593 0.000000 13 H 4.313817 2.496714 0.000000 14 C 2.687785 4.665037 5.236595 0.000000 15 H 3.768112 4.973458 5.886710 1.080985 0.000000 16 H 2.521475 5.596972 5.895319 1.079475 1.799942 17 C 4.663379 2.707048 4.369927 2.997445 2.770960 18 H 4.985148 3.788126 5.325203 2.789344 2.191908 19 H 5.592030 2.523892 4.531554 4.075772 3.801860 16 17 18 19 16 H 0.000000 17 C 4.076901 0.000000 18 H 3.817838 1.081955 0.000000 19 H 5.155020 1.081118 1.803614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6106067 0.9846824 0.8744414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7051389347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 -0.000045 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300961249858E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-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 16 -0.006107585 0.010272096 0.004569021 2 8 0.003458659 -0.005136873 -0.000942685 3 8 -0.002403328 -0.005918188 0.002059607 4 6 -0.000963843 0.001027779 -0.000854311 5 6 0.003816174 -0.000145563 -0.005700750 6 6 0.001611753 0.000280604 -0.002291674 7 6 0.001314083 0.000050626 -0.001336261 8 6 0.002103011 -0.000002255 -0.002519698 9 6 -0.001912161 0.000948020 0.000393439 10 1 -0.000664231 0.000323394 0.000072406 11 1 0.000325898 0.000023476 -0.000390236 12 1 0.000053869 -0.000028864 -0.000050966 13 1 -0.000761876 0.000259610 0.000278613 14 6 0.000458138 -0.000042746 0.002769019 15 1 -0.000144848 -0.000026616 0.000780550 16 1 0.000176081 -0.000016632 0.000084528 17 6 -0.000234025 -0.001456045 0.002419161 18 1 -0.000161996 -0.000266108 0.000454666 19 1 0.000036227 -0.000145716 0.000205571 ------------------------------------------------------------------- Cartesian Forces: Max 0.010272096 RMS 0.002453729 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 = 0.000002016 at pt 33 Maximum DWI gradient std dev = 0.009027783 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30172 NET REACTION COORDINATE UP TO THIS POINT = 3.63337 # 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 16 0 1.281248 0.451394 -0.689450 2 8 0 0.490169 -0.988374 -1.054933 3 8 0 2.685347 0.427921 -0.320363 4 6 0 0.515862 -0.403252 1.744794 5 6 0 0.304835 0.811618 0.911021 6 6 0 -1.087410 0.925213 0.351041 7 6 0 -1.601235 -0.361755 -0.183136 8 6 0 -0.538500 -1.459480 -0.136806 9 6 0 0.085669 -1.565874 1.226050 10 1 0 1.038321 -0.300123 2.689928 11 1 0 0.670025 1.738363 1.385553 12 1 0 -0.858631 -2.422891 -0.579348 13 1 0 0.198033 -2.539626 1.680209 14 6 0 -1.727679 2.092602 0.229390 15 1 0 -2.701248 2.191606 -0.230028 16 1 0 -1.336190 3.032385 0.588532 17 6 0 -2.788928 -0.534598 -0.765112 18 1 0 -3.529336 0.248952 -0.856339 19 1 0 -3.113215 -1.473671 -1.191801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.682948 0.000000 3 O 1.451988 2.713722 0.000000 4 C 2.691055 2.860333 3.108438 0.000000 5 C 1.909096 2.671946 2.707465 1.488496 0.000000 6 C 2.630145 2.850848 3.864166 2.505564 1.504934 7 C 3.037477 2.350883 4.360871 2.863693 2.491402 8 C 2.695985 1.457072 3.740209 2.401608 2.639515 9 C 3.027857 2.387470 3.622836 1.343820 2.408266 10 H 3.470445 3.846836 3.507791 1.084839 2.222270 11 H 2.517046 3.663798 2.947699 2.177002 1.103360 12 H 3.585068 2.025656 4.555654 3.371915 3.746585 13 H 3.966716 3.157963 4.358366 2.160852 3.440043 14 C 3.548446 4.007587 4.748493 3.682284 2.497329 15 H 4.370318 4.580162 5.668699 4.580721 3.498984 16 H 3.891752 4.712014 4.876688 4.070706 2.780066 17 C 4.188584 3.323009 5.576014 4.151930 3.767371 18 H 4.817733 4.210326 6.240319 4.853339 4.259227 19 H 4.823851 3.638492 6.164315 4.789529 4.618167 6 7 8 9 10 6 C 0.000000 7 C 1.485142 0.000000 8 C 2.495207 1.528578 0.000000 9 C 2.889165 2.506262 1.502759 0.000000 10 H 3.389775 3.901993 3.438154 2.156992 0.000000 11 H 2.195452 3.468415 3.742234 3.359300 2.447950 12 H 3.482494 2.226370 1.107469 2.210348 4.335059 13 H 3.927361 3.384161 2.238469 1.080315 2.596342 14 C 1.336989 2.491994 3.763712 4.203095 4.407963 15 H 2.132103 2.780626 4.244596 4.899564 5.359032 16 H 2.135057 3.490832 4.619446 4.855111 4.599976 17 C 2.504398 1.333862 2.512887 3.645760 5.161406 18 H 2.806795 2.131605 3.518745 4.549527 5.808699 19 H 3.498413 2.130692 2.782512 4.010905 5.803472 11 12 13 14 15 11 H 0.000000 12 H 4.849089 0.000000 13 H 4.314023 2.497151 0.000000 14 C 2.685365 4.668937 5.222143 0.000000 15 H 3.765769 4.981048 5.868509 1.081065 0.000000 16 H 2.516870 5.599290 5.881574 1.079556 1.800092 17 C 4.664341 2.706696 4.349905 3.002909 2.779603 18 H 4.987891 3.787893 5.301276 2.797109 2.202703 19 H 5.592211 2.521758 4.510994 4.081396 3.811690 16 17 18 19 16 H 0.000000 17 C 4.082422 0.000000 18 H 3.826884 1.081886 0.000000 19 H 5.160615 1.081242 1.803642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6121643 0.9882510 0.8756379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8498532871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000432 0.000005 0.000633 Rot= 1.000000 0.000041 -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) = -0.312581063164E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003314381 0.007091082 0.000943523 2 8 0.003668991 -0.003054314 -0.000450295 3 8 -0.001927873 -0.005440012 0.001483953 4 6 -0.001126803 0.000994907 -0.000564425 5 6 0.001606672 0.000448654 -0.002673642 6 6 0.000896979 0.000298237 -0.001699659 7 6 0.001194009 0.000005835 -0.001423684 8 6 0.001619854 -0.000010424 -0.001822028 9 6 -0.001812084 0.000916531 0.000233797 10 1 -0.000398295 0.000196792 0.000012927 11 1 0.000126964 0.000051970 -0.000166597 12 1 0.000099802 -0.000016051 -0.000084109 13 1 -0.000504667 0.000222170 0.000165615 14 6 0.000134412 -0.000004752 0.002447365 15 1 -0.000061197 0.000017484 0.000559162 16 1 0.000092182 -0.000036212 0.000198531 17 6 -0.000179312 -0.001326010 0.002213807 18 1 -0.000100678 -0.000212648 0.000372774 19 1 -0.000014573 -0.000143240 0.000252984 ------------------------------------------------------------------- Cartesian Forces: Max 0.007091082 RMS 0.001698646 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 = 0.000000950 at pt 33 Maximum DWI gradient std dev = 0.009980144 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30117 NET REACTION COORDINATE UP TO THIS POINT = 3.93455 # 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 16 0 1.276919 0.461707 -0.689388 2 8 0 0.502762 -0.996557 -1.055980 3 8 0 2.680106 0.409445 -0.315947 4 6 0 0.510185 -0.398779 1.742795 5 6 0 0.309537 0.814461 0.901867 6 6 0 -1.084381 0.926359 0.344489 7 6 0 -1.595711 -0.361532 -0.189628 8 6 0 -0.531526 -1.458897 -0.144556 9 6 0 0.077915 -1.561357 1.226675 10 1 0 1.021362 -0.291554 2.693337 11 1 0 0.673687 1.741255 1.378934 12 1 0 -0.852151 -2.423294 -0.585055 13 1 0 0.175541 -2.532625 1.689201 14 6 0 -1.728159 2.093032 0.240261 15 1 0 -2.707460 2.194193 -0.206071 16 1 0 -1.333488 3.030543 0.602255 17 6 0 -2.790082 -0.540791 -0.755299 18 1 0 -3.535776 0.238732 -0.837177 19 1 0 -3.114807 -1.481836 -1.177505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.691226 0.000000 3 O 1.452970 2.695425 0.000000 4 C 2.691437 2.861911 3.098419 0.000000 5 C 1.895351 2.674002 2.695683 1.489756 0.000000 6 C 2.619264 2.859711 3.856778 2.500779 1.505390 7 C 3.029767 2.357417 4.346605 2.858400 2.490842 8 C 2.693703 1.454030 3.719496 2.402313 2.640179 9 C 3.033430 2.389562 3.610421 1.343437 2.409078 10 H 3.474987 3.850110 3.506939 1.084586 2.222460 11 H 2.505811 3.667920 2.944835 2.176896 1.104149 12 H 3.587068 2.023150 4.535820 3.372463 3.747467 13 H 3.979541 3.162688 4.353072 2.160592 3.441051 14 C 3.543440 4.025272 4.751488 3.671093 2.494930 15 H 4.371542 4.605297 5.676553 4.568898 3.497636 16 H 3.883489 4.726426 4.880798 4.057120 2.774945 17 C 4.189254 3.337807 5.569465 4.141547 3.767034 18 H 4.820124 4.228901 6.240033 4.840711 4.259363 19 H 4.827305 3.651996 6.156317 4.779303 4.617672 6 7 8 9 10 6 C 0.000000 7 C 1.485060 0.000000 8 C 2.496850 1.529291 0.000000 9 C 2.884079 2.499303 1.504058 0.000000 10 H 3.381501 3.894285 3.439155 2.157218 0.000000 11 H 2.196573 3.468756 3.743599 3.359371 2.445577 12 H 3.483986 2.227129 1.107656 2.211407 4.336152 13 H 3.919212 3.373571 2.239532 1.080196 2.597325 14 C 1.336578 2.495443 3.767786 4.193981 4.389043 15 H 2.131878 2.787111 4.252474 4.890320 5.337566 16 H 2.134500 3.493139 4.621249 4.844327 4.577584 17 C 2.504292 1.333656 2.513365 3.632517 5.146097 18 H 2.806867 2.131546 3.519543 4.534155 5.789062 19 H 3.498356 2.130406 2.782239 3.997484 5.788616 11 12 13 14 15 11 H 0.000000 12 H 4.850660 0.000000 13 H 4.313985 2.498068 0.000000 14 C 2.681266 4.673942 5.207707 0.000000 15 H 3.761588 4.990690 5.852056 1.080960 0.000000 16 H 2.508834 5.602297 5.865788 1.079691 1.800186 17 C 4.664802 2.707098 4.328730 3.009293 2.790810 18 H 4.988818 3.788376 5.276067 2.804778 2.215453 19 H 5.592529 2.521300 4.488714 4.088096 3.823978 16 17 18 19 16 H 0.000000 17 C 4.088894 0.000000 18 H 3.836176 1.081859 0.000000 19 H 5.167418 1.081327 1.803716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6130659 0.9908882 0.8765574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9577897176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000443 0.000010 0.000738 Rot= 1.000000 -0.000001 -0.000102 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320903311197E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.30D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-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 16 -0.001273177 0.004360239 -0.000452316 2 8 0.003144043 -0.001546283 -0.000154143 3 8 -0.001292153 -0.004628002 0.000887613 4 6 -0.001121868 0.000870488 -0.000259085 5 6 0.000500421 0.000614187 -0.001256720 6 6 0.000275769 0.000363903 -0.001094394 7 6 0.000856426 0.000074035 -0.001300732 8 6 0.001280120 0.000186486 -0.001361451 9 6 -0.001362795 0.000823991 0.000031939 10 1 -0.000262378 0.000123322 0.000014057 11 1 0.000029818 0.000054115 -0.000075112 12 1 0.000110209 0.000006228 -0.000091166 13 1 -0.000316347 0.000164252 0.000075827 14 6 -0.000284197 0.000011036 0.002007757 15 1 -0.000045444 0.000032609 0.000345682 16 1 0.000001783 -0.000043680 0.000247473 17 6 -0.000149529 -0.001159834 0.001889866 18 1 -0.000069942 -0.000181823 0.000305236 19 1 -0.000020758 -0.000125271 0.000239670 ------------------------------------------------------------------- Cartesian Forces: Max 0.004628002 RMS 0.001191293 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 = 0.000000323 at pt 26 Maximum DWI gradient std dev = 0.010275704 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30160 NET REACTION COORDINATE UP TO THIS POINT = 4.23615 # 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 16 0 1.275145 0.470028 -0.690822 2 8 0 0.516290 -1.001796 -1.056769 3 8 0 2.676276 0.388605 -0.312441 4 6 0 0.502992 -0.393367 1.741573 5 6 0 0.311191 0.818543 0.895376 6 6 0 -1.083349 0.928236 0.338810 7 6 0 -1.590353 -0.360712 -0.196896 8 6 0 -0.524280 -1.456994 -0.152506 9 6 0 0.070573 -1.556044 1.226352 10 1 0 1.004491 -0.283491 2.696789 11 1 0 0.674306 1.745381 1.373992 12 1 0 -0.843891 -2.422188 -0.592425 13 1 0 0.156825 -2.525333 1.695005 14 6 0 -1.731580 2.093558 0.252138 15 1 0 -2.714372 2.197109 -0.185533 16 1 0 -1.336294 3.028108 0.621528 17 6 0 -2.791758 -0.548078 -0.744300 18 1 0 -3.543304 0.226794 -0.816192 19 1 0 -3.116770 -1.491651 -1.160743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.695891 0.000000 3 O 1.453606 2.674468 0.000000 4 C 2.694108 2.863752 3.090893 0.000000 5 C 1.888570 2.677045 2.690222 1.490491 0.000000 6 C 2.613923 2.869060 3.853584 2.496168 1.505503 7 C 3.024098 2.363961 4.333468 2.853212 2.489893 8 C 2.690935 1.451786 3.698023 2.402940 2.640860 9 C 3.038342 2.391338 3.597115 1.343227 2.409587 10 H 3.480941 3.852726 3.507426 1.084441 2.222663 11 H 2.500198 3.671587 2.948353 2.176858 1.104515 12 H 3.586769 2.020699 4.513372 3.373093 3.748347 13 H 3.989360 3.165855 4.343789 2.160388 3.441619 14 C 3.544774 4.043188 4.759707 3.660126 2.492455 15 H 4.376571 4.629170 5.687343 4.558040 3.496117 16 H 3.884025 4.742243 4.892851 4.042767 2.769725 17 C 4.192743 3.353606 5.564464 4.130238 3.766229 18 H 4.826213 4.248248 6.242044 4.826931 4.258728 19 H 4.833005 3.667410 6.149338 4.767844 4.616876 6 7 8 9 10 6 C 0.000000 7 C 1.485065 0.000000 8 C 2.498654 1.529809 0.000000 9 C 2.879395 2.492614 1.504961 0.000000 10 H 3.374525 3.887491 3.439874 2.157262 0.000000 11 H 2.197425 3.468716 3.744598 3.359420 2.444409 12 H 3.485668 2.227854 1.107826 2.212328 4.336988 13 H 3.912088 3.364150 2.240211 1.080090 2.597684 14 C 1.336298 2.499004 3.771967 4.185265 4.371815 15 H 2.131950 2.793921 4.260289 4.882161 5.318938 16 H 2.133863 3.495492 4.623271 4.833171 4.555510 17 C 2.504254 1.333466 2.513524 3.618342 5.130556 18 H 2.806676 2.131363 3.519961 4.517809 5.769217 19 H 3.498473 2.130253 2.781861 3.982653 5.772781 11 12 13 14 15 11 H 0.000000 12 H 4.851840 0.000000 13 H 4.313911 2.498881 0.000000 14 C 2.677325 4.679022 5.194429 0.000000 15 H 3.757567 5.000216 5.837949 1.080814 0.000000 16 H 2.500820 5.605521 5.849996 1.079853 1.800279 17 C 4.664837 2.707312 4.307422 3.015810 2.802545 18 H 4.989113 3.788668 5.250835 2.812203 2.228677 19 H 5.592452 2.520886 4.465447 4.094962 3.836653 16 17 18 19 16 H 0.000000 17 C 4.095481 0.000000 18 H 3.845165 1.081858 0.000000 19 H 5.174438 1.081383 1.803801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6143210 0.9922511 0.8768796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0276906761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000497 0.000007 0.000770 Rot= 1.000000 -0.000026 -0.000111 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326962386683E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.51D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-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 16 0.000076652 0.002411757 -0.000489569 2 8 0.002237443 -0.000620859 -0.000146686 3 8 -0.000658245 -0.003663117 0.000472792 4 6 -0.000980011 0.000757102 -0.000117508 5 6 0.000088250 0.000577286 -0.000746148 6 6 -0.000063758 0.000405493 -0.000693486 7 6 0.000460719 0.000133710 -0.001003489 8 6 0.000925011 0.000316629 -0.001007816 9 6 -0.000868063 0.000702736 -0.000129594 10 1 -0.000199104 0.000091287 0.000013099 11 1 -0.000002023 0.000050945 -0.000051827 12 1 0.000089445 0.000021059 -0.000076215 13 1 -0.000185067 0.000113093 0.000021942 14 6 -0.000613387 -0.000045655 0.001564014 15 1 -0.000063609 0.000012944 0.000218789 16 1 -0.000064415 -0.000048785 0.000217224 17 6 -0.000123963 -0.000954139 0.001519289 18 1 -0.000048979 -0.000160954 0.000240666 19 1 -0.000006896 -0.000100533 0.000194522 ------------------------------------------------------------------- Cartesian Forces: Max 0.003663117 RMS 0.000832790 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 = 0.000000160 at pt 25 Maximum DWI gradient std dev = 0.012479916 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30204 NET REACTION COORDINATE UP TO THIS POINT = 4.53818 # 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 16 0 1.276394 0.476075 -0.692153 2 8 0 0.528434 -1.004065 -1.058319 3 8 0 2.674881 0.366393 -0.309502 4 6 0 0.494883 -0.386845 1.740489 5 6 0 0.311256 0.823603 0.889374 6 6 0 -1.083991 0.930851 0.333722 7 6 0 -1.586037 -0.359323 -0.203849 8 6 0 -0.517477 -1.453818 -0.160510 9 6 0 0.064523 -1.549945 1.224810 10 1 0 0.986741 -0.274631 2.700306 11 1 0 0.673342 1.750773 1.368490 12 1 0 -0.835514 -2.419745 -0.600348 13 1 0 0.142350 -2.517746 1.697796 14 6 0 -1.738714 2.093528 0.264622 15 1 0 -2.724398 2.197787 -0.166091 16 1 0 -1.345279 3.025489 0.642760 17 6 0 -2.794102 -0.556189 -0.732562 18 1 0 -3.552193 0.213144 -0.794339 19 1 0 -3.118359 -1.502705 -1.142992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.698333 0.000000 3 O 1.454035 2.654452 0.000000 4 C 2.696876 2.866254 3.085810 0.000000 5 C 1.885071 2.679746 2.689436 1.491074 0.000000 6 C 2.613552 2.877775 3.855058 2.491618 1.505644 7 C 3.021563 2.369979 4.323570 2.848059 2.488809 8 C 2.687956 1.449920 3.677841 2.403560 2.641155 9 C 3.041074 2.392880 3.583355 1.343107 2.409797 10 H 3.486580 3.856084 3.509940 1.084327 2.223033 11 H 2.496952 3.674170 2.956065 2.177072 1.104673 12 H 3.585298 2.018475 4.491106 3.373745 3.748821 13 H 3.995107 3.168037 4.331422 2.160287 3.441902 14 C 3.552808 4.060198 4.774143 3.649574 2.491065 15 H 4.387183 4.650682 5.703226 4.547433 3.495366 16 H 3.892900 4.758337 4.913175 4.029297 2.766448 17 C 4.199541 3.368376 5.562366 4.118506 3.765336 18 H 4.836820 4.266474 6.247800 4.812917 4.258379 19 H 4.840732 3.681700 6.144092 4.755537 4.615678 6 7 8 9 10 6 C 0.000000 7 C 1.485121 0.000000 8 C 2.500370 1.530235 0.000000 9 C 2.875321 2.486563 1.505681 0.000000 10 H 3.367764 3.880783 3.440555 2.157313 0.000000 11 H 2.198007 3.468364 3.745036 3.359470 2.444221 12 H 3.487223 2.228416 1.107980 2.213102 4.337793 13 H 3.906076 3.355945 2.240673 1.080006 2.597997 14 C 1.336134 2.501850 3.775688 4.177142 4.355323 15 H 2.132106 2.799304 4.266703 4.874236 5.301098 16 H 2.133374 3.497380 4.625440 4.822958 4.534601 17 C 2.504543 1.333310 2.513167 3.604247 5.114552 18 H 2.807071 2.131236 3.519944 4.501786 5.749121 19 H 3.498791 2.130099 2.780693 3.967299 5.755950 11 12 13 14 15 11 H 0.000000 12 H 4.852442 0.000000 13 H 4.314006 2.499458 0.000000 14 C 2.674700 4.683330 5.182300 0.000000 15 H 3.754917 5.007801 5.824824 1.080720 0.000000 16 H 2.495279 5.608543 5.835546 1.079968 1.800361 17 C 4.664726 2.706731 4.286852 3.021460 2.812496 18 H 4.989718 3.788150 5.226676 2.818856 2.240257 19 H 5.591928 2.519287 4.442140 4.100938 3.847491 16 17 18 19 16 H 0.000000 17 C 4.101100 0.000000 18 H 3.852922 1.081846 0.000000 19 H 5.180470 1.081428 1.803860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168751 0.9921983 0.8763606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0620162791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000586 -0.000002 0.000755 Rot= 1.000000 -0.000031 -0.000117 -0.000098 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) = -0.331333868158E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-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 16 0.000888773 0.001161563 -0.000197689 2 8 0.001296341 -0.000080145 -0.000256454 3 8 -0.000189281 -0.002724734 0.000322524 4 6 -0.000738417 0.000651709 -0.000108031 5 6 -0.000032502 0.000499861 -0.000556291 6 6 -0.000207821 0.000388837 -0.000461577 7 6 0.000131850 0.000127402 -0.000673725 8 6 0.000582853 0.000328427 -0.000708534 9 6 -0.000476929 0.000584653 -0.000207803 10 1 -0.000149349 0.000073466 -0.000000987 11 1 -0.000011028 0.000047139 -0.000047117 12 1 0.000060626 0.000023725 -0.000054533 13 1 -0.000098173 0.000077588 -0.000002908 14 6 -0.000758947 -0.000157329 0.001161502 15 1 -0.000075062 -0.000019275 0.000156990 16 1 -0.000092863 -0.000048341 0.000154204 17 6 -0.000104859 -0.000725421 0.001156932 18 1 -0.000027519 -0.000135111 0.000177136 19 1 0.000002308 -0.000074013 0.000146362 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724734 RMS 0.000585158 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017205446 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30185 NET REACTION COORDINATE UP TO THIS POINT = 4.84003 # 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 16 0 1.280865 0.479818 -0.692839 2 8 0 0.537169 -1.003204 -1.061425 3 8 0 2.676151 0.343867 -0.305712 4 6 0 0.487135 -0.379166 1.738720 5 6 0 0.310605 0.829559 0.882733 6 6 0 -1.085901 0.933755 0.328969 7 6 0 -1.583423 -0.357829 -0.209618 8 6 0 -0.511847 -1.449830 -0.168107 9 6 0 0.060303 -1.543091 1.222127 10 1 0 0.969887 -0.264491 2.702732 11 1 0 0.671380 1.757557 1.361373 12 1 0 -0.828009 -2.416578 -0.607789 13 1 0 0.132453 -2.509698 1.698313 14 6 0 -1.749371 2.092265 0.277174 15 1 0 -2.738472 2.194556 -0.146047 16 1 0 -1.359584 3.022718 0.662847 17 6 0 -2.797293 -0.564590 -0.720656 18 1 0 -3.561930 0.198878 -0.773129 19 1 0 -3.119985 -1.514213 -1.125198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.699498 0.000000 3 O 1.454363 2.638360 0.000000 4 C 2.698211 2.869275 3.081277 0.000000 5 C 1.883123 2.681437 2.691488 1.491608 0.000000 6 C 2.617581 2.884331 3.860547 2.487087 1.505901 7 C 3.023128 2.374657 4.318052 2.843182 2.488064 8 C 2.685648 1.448422 3.660548 2.404220 2.641270 9 C 3.041221 2.394470 3.568971 1.343046 2.409835 10 H 3.490073 3.860287 3.511719 1.084214 2.223510 11 H 2.494770 3.675564 2.965940 2.177596 1.104733 12 H 3.583811 2.016711 4.471068 3.374427 3.749068 13 H 3.996707 3.170091 4.316173 2.160231 3.442027 14 C 3.566966 4.074561 4.793944 3.639512 2.490909 15 H 4.403905 4.668341 5.724394 4.536621 3.495493 16 H 3.908478 4.772718 4.939788 4.017548 2.765470 17 C 4.209862 3.380406 5.563817 4.107356 3.764776 18 H 4.851601 4.281440 6.257248 4.799838 4.258657 19 H 4.850833 3.693233 6.141596 4.743592 4.614543 6 7 8 9 10 6 C 0.000000 7 C 1.485192 0.000000 8 C 2.501620 1.530511 0.000000 9 C 2.871633 2.481244 1.506254 0.000000 10 H 3.361072 3.874259 3.441261 2.157394 0.000000 11 H 2.198305 3.467998 3.745220 3.359625 2.444797 12 H 3.488375 2.228820 1.108098 2.213746 4.338601 13 H 3.900879 3.348876 2.240974 1.079949 2.598289 14 C 1.336047 2.503492 3.778384 4.169373 4.339585 15 H 2.132194 2.802294 4.270819 4.865701 5.283406 16 H 2.133107 3.498486 4.627400 4.814092 4.515895 17 C 2.505117 1.333188 2.512414 3.591340 5.099146 18 H 2.808092 2.131187 3.519559 4.487324 5.730068 19 H 3.499236 2.129914 2.778948 3.952847 5.739504 11 12 13 14 15 11 H 0.000000 12 H 4.852750 0.000000 13 H 4.314330 2.499854 0.000000 14 C 2.673491 4.686335 5.170974 0.000000 15 H 3.753715 5.012547 5.811530 1.080694 0.000000 16 H 2.492667 5.610975 5.822886 1.080009 1.800415 17 C 4.664644 2.705675 4.268287 3.025341 2.818957 18 H 4.990640 3.787119 5.205082 2.823725 2.248120 19 H 5.591240 2.516968 4.420584 4.105109 3.854771 16 17 18 19 16 H 0.000000 17 C 4.104859 0.000000 18 H 3.858293 1.081807 0.000000 19 H 5.184580 1.081466 1.803871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212954 0.9907636 0.8749626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0681837977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000656 -0.000009 0.000693 Rot= 1.000000 -0.000020 -0.000125 -0.000139 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) = -0.334471234713E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-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=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-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 16 0.001214278 0.000447865 -0.000024802 2 8 0.000577490 0.000214771 -0.000349105 3 8 0.000031646 -0.001941394 0.000383315 4 6 -0.000454855 0.000539238 -0.000147371 5 6 -0.000053198 0.000411838 -0.000464003 6 6 -0.000254949 0.000328770 -0.000315356 7 6 -0.000074584 0.000077284 -0.000403147 8 6 0.000319068 0.000277169 -0.000463082 9 6 -0.000204572 0.000472598 -0.000211087 10 1 -0.000096575 0.000058958 -0.000015577 11 1 -0.000012899 0.000041052 -0.000045721 12 1 0.000038265 0.000019555 -0.000035068 13 1 -0.000043668 0.000053768 -0.000009728 14 6 -0.000720153 -0.000254538 0.000818519 15 1 -0.000064978 -0.000042210 0.000120054 16 1 -0.000090027 -0.000041960 0.000097824 17 6 -0.000100869 -0.000511464 0.000837062 18 1 -0.000012262 -0.000102197 0.000121838 19 1 0.000002841 -0.000049102 0.000105436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941394 RMS 0.000428794 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022990362 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30166 NET REACTION COORDINATE UP TO THIS POINT = 5.14169 # 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 16 0 1.287884 0.481558 -0.693158 2 8 0 0.541616 -0.999379 -1.066362 3 8 0 2.679069 0.321966 -0.299160 4 6 0 0.481335 -0.370643 1.735692 5 6 0 0.309689 0.836120 0.875089 6 6 0 -1.088720 0.936375 0.324569 7 6 0 -1.582722 -0.356740 -0.213745 8 6 0 -0.507685 -1.445549 -0.174793 9 6 0 0.058404 -1.535744 1.218594 10 1 0 0.956917 -0.253309 2.702815 11 1 0 0.668765 1.765506 1.352357 12 1 0 -0.821633 -2.413314 -0.613996 13 1 0 0.127489 -2.501297 1.697301 14 6 0 -1.762183 2.089659 0.289006 15 1 0 -2.755311 2.187712 -0.125754 16 1 0 -1.376864 3.019739 0.679992 17 6 0 -2.801350 -0.572654 -0.709206 18 1 0 -3.571771 0.185403 -0.753813 19 1 0 -3.122297 -1.525210 -1.108259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.699816 0.000000 3 O 1.454682 2.627405 0.000000 4 C 2.697421 2.872360 3.074144 0.000000 5 C 1.882014 2.681806 2.693914 1.492105 0.000000 6 C 2.625047 2.887877 3.868173 2.482869 1.506210 7 C 3.028689 2.377552 4.316340 2.839160 2.487909 8 C 2.684495 1.447410 3.646228 2.404899 2.641281 9 C 3.039066 2.396291 3.552823 1.343027 2.409747 10 H 3.490301 3.864686 3.508361 1.084100 2.224038 11 H 2.493183 3.675726 2.975338 2.178349 1.104752 12 H 3.582821 2.015513 4.453739 3.375095 3.749144 13 H 3.994775 3.172553 4.297351 2.160178 3.442032 14 C 3.585184 4.084932 4.816159 3.630339 2.491486 15 H 4.424967 4.681028 5.748352 4.526150 3.496099 16 H 3.927949 4.783684 4.968632 4.007755 2.765992 17 C 4.222967 3.388964 5.568076 4.098092 3.764730 18 H 4.869048 4.292010 6.268840 4.788997 4.259399 19 H 4.863036 3.701690 6.141868 4.733629 4.613900 6 7 8 9 10 6 C 0.000000 7 C 1.485250 0.000000 8 C 2.502105 1.530596 0.000000 9 C 2.868196 2.476880 1.506692 0.000000 10 H 3.355001 3.868693 3.441965 2.157517 0.000000 11 H 2.198308 3.467823 3.745276 3.359863 2.445891 12 H 3.488934 2.229114 1.108166 2.214268 4.339366 13 H 3.896299 3.343058 2.241157 1.079919 2.598550 14 C 1.335994 2.503964 3.779758 4.161997 4.325446 15 H 2.132172 2.803024 4.272565 4.856787 5.266880 16 H 2.133016 3.498822 4.628707 4.806507 4.500132 17 C 2.505786 1.333100 2.511661 3.580802 5.086103 18 H 2.809344 2.131176 3.519075 4.475590 5.713997 19 H 3.499691 2.129734 2.777391 3.940966 5.725557 11 12 13 14 15 11 H 0.000000 12 H 4.852871 0.000000 13 H 4.314808 2.500133 0.000000 14 C 2.673069 4.687943 5.160526 0.000000 15 H 3.753314 5.014671 5.798350 1.080714 0.000000 16 H 2.491942 5.612553 5.812042 1.079995 1.800448 17 C 4.664625 2.704879 4.253120 3.027244 2.821729 18 H 4.991475 3.786309 5.187565 2.826353 2.251734 19 H 5.590670 2.515170 4.402842 4.107254 3.858209 16 17 18 19 16 H 0.000000 17 C 4.106619 0.000000 18 H 3.860942 1.081752 0.000000 19 H 5.186611 1.081487 1.803844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275210 0.9883727 0.8729683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0632438069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000651 -0.000003 0.000585 Rot= 1.000000 -0.000001 -0.000135 -0.000164 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) = -0.336751947472E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001161763 0.000098626 0.000013727 2 8 0.000158582 0.000328915 -0.000376521 3 8 0.000043543 -0.001359032 0.000497771 4 6 -0.000211524 0.000422210 -0.000177025 5 6 -0.000048216 0.000324822 -0.000389746 6 6 -0.000248586 0.000256453 -0.000212497 7 6 -0.000154136 0.000027463 -0.000215566 8 6 0.000159367 0.000211761 -0.000291035 9 6 -0.000026394 0.000364303 -0.000184884 10 1 -0.000049141 0.000045691 -0.000020502 11 1 -0.000012200 0.000032665 -0.000042555 12 1 0.000024176 0.000014416 -0.000020898 13 1 -0.000010438 0.000037041 -0.000009925 14 6 -0.000571840 -0.000277895 0.000542354 15 1 -0.000040055 -0.000048111 0.000091075 16 1 -0.000071434 -0.000032631 0.000057811 17 6 -0.000098001 -0.000345742 0.000584453 18 1 -0.000005929 -0.000070335 0.000080555 19 1 0.000000463 -0.000030621 0.000073410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359032 RMS 0.000325281 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027886304 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30186 NET REACTION COORDINATE UP TO THIS POINT = 5.44355 # 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 16 0 1.296103 0.481901 -0.693466 2 8 0 0.542328 -0.993336 -1.072952 3 8 0 2.682016 0.301029 -0.288846 4 6 0 0.478295 -0.361795 1.731356 5 6 0 0.308647 0.842936 0.866721 6 6 0 -1.092095 0.938504 0.320617 7 6 0 -1.583522 -0.356239 -0.216238 8 6 0 -0.504696 -1.441327 -0.180492 9 6 0 0.059119 -1.528314 1.214376 10 1 0 0.949373 -0.241726 2.700233 11 1 0 0.665779 1.774126 1.341938 12 1 0 -0.816222 -2.410282 -0.618843 13 1 0 0.127640 -2.492942 1.695006 14 6 0 -1.775384 2.086299 0.299346 15 1 0 -2.772688 2.179002 -0.106600 16 1 0 -1.394431 3.016798 0.693494 17 6 0 -2.805971 -0.580116 -0.698438 18 1 0 -3.581220 0.173287 -0.736568 19 1 0 -3.125320 -1.535256 -1.092572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.699562 0.000000 3 O 1.455055 2.620776 0.000000 4 C 2.694512 2.875254 3.062179 0.000000 5 C 1.881382 2.681199 2.694787 1.492565 0.000000 6 C 2.634454 2.888837 3.875789 2.479332 1.506467 7 C 3.036852 2.378884 4.316490 2.836237 2.488197 8 C 2.684181 1.446873 3.633549 2.405582 2.641219 9 C 3.034956 2.398242 3.533520 1.343035 2.409555 10 H 3.487271 3.868790 3.497318 1.084000 2.224588 11 H 2.491992 3.675021 2.982396 2.179210 1.104758 12 H 3.582207 2.014847 4.438217 3.375723 3.749087 13 H 3.989963 3.175276 4.273965 2.160109 3.441933 14 C 3.604692 4.091350 4.837518 3.622552 2.492198 15 H 4.447429 4.689019 5.771811 4.516926 3.496720 16 H 3.948206 4.790881 4.995780 3.999894 2.766977 17 C 4.237324 3.394424 5.573345 4.091205 3.765055 18 H 4.887268 4.298582 6.280517 4.780860 4.260285 19 H 4.876187 3.707520 6.143539 4.726269 4.613757 6 7 8 9 10 6 C 0.000000 7 C 1.485285 0.000000 8 C 2.501948 1.530542 0.000000 9 C 2.865186 2.473598 1.507021 0.000000 10 H 3.350091 3.864515 3.442665 2.157692 0.000000 11 H 2.198064 3.467813 3.745256 3.360122 2.447254 12 H 3.488991 2.229335 1.108185 2.214674 4.340073 13 H 3.892496 3.338627 2.241258 1.079911 2.598789 14 C 1.335953 2.503723 3.780084 4.155491 4.313730 15 H 2.132075 2.802425 4.272707 4.848536 5.252807 16 H 2.133015 3.498678 4.629293 4.800226 4.487583 17 C 2.506401 1.333048 2.511138 3.573048 5.076227 18 H 2.810505 2.131182 3.518692 4.466956 5.701764 19 H 3.500085 2.129597 2.776397 3.932265 5.715044 11 12 13 14 15 11 H 0.000000 12 H 4.852861 0.000000 13 H 4.315336 2.500321 0.000000 14 C 2.672775 4.688529 5.151584 0.000000 15 H 3.753032 5.015145 5.786601 1.080742 0.000000 16 H 2.491822 5.613355 5.803186 1.079957 1.800457 17 C 4.664615 2.704615 4.241880 3.027780 2.822076 18 H 4.991981 3.786014 5.174647 2.827327 2.252438 19 H 5.590285 2.514363 4.389704 4.107971 3.859042 16 17 18 19 16 H 0.000000 17 C 4.107032 0.000000 18 H 3.861694 1.081703 0.000000 19 H 5.187216 1.081489 1.803803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6349269 0.9857212 0.8708186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0661389522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 -0.000144 -0.000173 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) = -0.338424251096E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-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=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-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 16 0.000929926 -0.000040613 0.000020520 2 8 -0.000026768 0.000329351 -0.000341964 3 8 -0.000043332 -0.000940139 0.000523736 4 6 -0.000059769 0.000307089 -0.000172015 5 6 -0.000039708 0.000243840 -0.000304482 6 6 -0.000207531 0.000186975 -0.000138190 7 6 -0.000153278 -0.000002508 -0.000101954 8 6 0.000081201 0.000153493 -0.000186031 9 6 0.000072522 0.000263467 -0.000155675 10 1 -0.000017817 0.000033086 -0.000018135 11 1 -0.000010661 0.000023350 -0.000035603 12 1 0.000015861 0.000010743 -0.000012242 13 1 0.000007829 0.000024789 -0.000009568 14 6 -0.000398503 -0.000232195 0.000327351 15 1 -0.000016121 -0.000041234 0.000064589 16 1 -0.000049802 -0.000022331 0.000031056 17 6 -0.000080414 -0.000231553 0.000405088 18 1 -0.000003071 -0.000046682 0.000053154 19 1 -0.000000563 -0.000018927 0.000050367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940139 RMS 0.000244084 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 = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032123971 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30229 NET REACTION COORDINATE UP TO THIS POINT = 5.74583 # 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 16 0 1.304431 0.481547 -0.693761 2 8 0 0.540502 -0.985796 -1.080825 3 8 0 2.683934 0.280824 -0.275282 4 6 0 0.477655 -0.353134 1.726102 5 6 0 0.307449 0.849730 0.858254 6 6 0 -1.095706 0.940248 0.317075 7 6 0 -1.585181 -0.356246 -0.217375 8 6 0 -0.502333 -1.437277 -0.185553 9 6 0 0.062241 -1.521183 1.209475 10 1 0 0.946499 -0.230471 2.695650 11 1 0 0.662523 1.782898 1.331121 12 1 0 -0.811400 -2.407477 -0.622849 13 1 0 0.132398 -2.485099 1.691317 14 6 0 -1.787742 2.082914 0.307537 15 1 0 -2.788910 2.170085 -0.090081 16 1 0 -1.410599 3.014310 0.703108 17 6 0 -2.810828 -0.587176 -0.687932 18 1 0 -3.590232 0.162140 -0.720438 19 1 0 -3.128734 -1.544611 -1.077623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.698970 0.000000 3 O 1.455488 2.616778 0.000000 4 C 2.689979 2.878028 3.045506 0.000000 5 C 1.881032 2.680204 2.693741 1.492988 0.000000 6 C 2.644400 2.888070 3.882191 2.476623 1.506623 7 C 3.046095 2.379161 4.316776 2.834150 2.488655 8 C 2.684131 1.446669 3.621080 2.406276 2.641151 9 C 3.029236 2.400176 3.510699 1.343060 2.409297 10 H 3.481838 3.872610 3.479446 1.083921 2.225139 11 H 2.491126 3.673967 2.987116 2.180097 1.104755 12 H 3.581652 2.014587 4.423249 3.376323 3.748984 13 H 3.982869 3.177928 4.245960 2.160019 3.441761 14 C 3.623328 4.094539 4.856243 3.616446 2.492761 15 H 4.468896 4.693202 5.792723 4.509502 3.497159 16 H 3.967054 4.794795 5.019402 3.993958 2.767881 17 C 4.251771 3.397746 5.578182 4.086129 3.765506 18 H 4.905145 4.302395 6.291058 4.774806 4.261099 19 H 4.889337 3.711547 6.145167 4.720861 4.613875 6 7 8 9 10 6 C 0.000000 7 C 1.485302 0.000000 8 C 2.501470 1.530425 0.000000 9 C 2.862842 2.471230 1.507278 0.000000 10 H 3.346461 3.861469 3.443375 2.157908 0.000000 11 H 2.197662 3.467845 3.745226 3.360370 2.448722 12 H 3.488775 2.229505 1.108168 2.214989 4.340737 13 H 3.889702 3.335446 2.241307 1.079920 2.598998 14 C 1.335923 2.503211 3.779836 4.150355 4.304754 15 H 2.131951 2.801342 4.272074 4.841835 5.241779 16 H 2.133052 3.498345 4.629395 4.795452 4.478251 17 C 2.506932 1.333027 2.510817 3.567498 5.068863 18 H 2.811502 2.131203 3.518431 4.460796 5.692603 19 H 3.500416 2.129505 2.775840 3.926026 5.707195 11 12 13 14 15 11 H 0.000000 12 H 4.852802 0.000000 13 H 4.315851 2.500429 0.000000 14 C 2.672364 4.688547 5.144757 0.000000 15 H 3.752615 5.014824 5.777384 1.080758 0.000000 16 H 2.491708 5.613641 5.796628 1.079913 1.800446 17 C 4.664546 2.704707 4.233854 3.027713 2.821417 18 H 4.992161 3.786074 5.165502 2.827556 2.251957 19 H 5.589990 2.514237 4.380243 4.108025 3.858716 16 17 18 19 16 H 0.000000 17 C 4.106864 0.000000 18 H 3.861626 1.081667 0.000000 19 H 5.187172 1.081483 1.803763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6428340 0.9833279 0.8688183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0866893226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000449 0.000019 0.000333 Rot= 1.000000 0.000038 -0.000149 -0.000172 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) = -0.339615364575E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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=1.27D-02 Max=8.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000673263 -0.000069406 0.000043768 2 8 -0.000076211 0.000274519 -0.000263362 3 8 -0.000133965 -0.000616996 0.000424127 4 6 0.000003840 0.000196932 -0.000134883 5 6 -0.000029559 0.000165247 -0.000208072 6 6 -0.000149114 0.000123650 -0.000086389 7 6 -0.000126004 -0.000017208 -0.000042774 8 6 0.000045919 0.000106246 -0.000122860 9 6 0.000100257 0.000172054 -0.000123411 10 1 -0.000003501 0.000021070 -0.000013519 11 1 -0.000008664 0.000014238 -0.000025543 12 1 0.000010963 0.000008430 -0.000007863 13 1 0.000013816 0.000016043 -0.000009482 14 6 -0.000241941 -0.000158200 0.000161609 15 1 -0.000000218 -0.000029118 0.000039806 16 1 -0.000030767 -0.000013176 0.000012943 17 6 -0.000048932 -0.000151767 0.000285036 18 1 0.000000636 -0.000031530 0.000036042 19 1 0.000000182 -0.000011028 0.000034827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673263 RMS 0.000172187 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 = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038850733 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30267 NET REACTION COORDINATE UP TO THIS POINT = 6.04851 # 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 16 0 1.312428 0.481208 -0.693706 2 8 0 0.537228 -0.976962 -1.089654 3 8 0 2.684643 0.261034 -0.259752 4 6 0 0.478395 -0.345232 1.720439 5 6 0 0.306020 0.856197 0.850369 6 6 0 -1.099256 0.941730 0.313688 7 6 0 -1.587274 -0.356699 -0.217414 8 6 0 -0.500140 -1.433362 -0.190574 9 6 0 0.067076 -1.514747 1.203765 10 1 0 0.946292 -0.220396 2.690098 11 1 0 0.658866 1.791255 1.321127 12 1 0 -0.806681 -2.404684 -0.627059 13 1 0 0.140458 -2.478271 1.685952 14 6 0 -1.798483 2.080027 0.312604 15 1 0 -2.802850 2.161978 -0.078008 16 1 0 -1.424486 3.012682 0.708079 17 6 0 -2.815994 -0.594353 -0.676464 18 1 0 -3.599305 0.151068 -0.703293 19 1 0 -3.132630 -1.553966 -1.061782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.698225 0.000000 3 O 1.455942 2.613955 0.000000 4 C 2.684532 2.880828 3.025928 0.000000 5 C 1.880862 2.679108 2.691549 1.493374 0.000000 6 C 2.653892 2.885971 3.887167 2.474713 1.506700 7 C 3.055686 2.378873 4.316557 2.832383 2.489145 8 C 2.684050 1.446645 3.608131 2.406975 2.641125 9 C 3.022439 2.402089 3.485245 1.343094 2.409017 10 H 3.475116 3.876371 3.457637 1.083859 2.225669 11 H 2.490566 3.672831 2.990740 2.180962 1.104738 12 H 3.580983 2.014566 4.407982 3.376908 3.748899 13 H 3.974268 3.180463 4.214550 2.159919 3.441553 14 C 3.639595 4.094760 4.871832 3.612209 2.493168 15 H 4.487715 4.693878 5.810267 4.504119 3.497431 16 H 3.982972 4.795564 5.039168 3.990165 2.768633 17 C 4.266263 3.400179 5.582324 4.081691 3.765938 18 H 4.922825 4.304955 6.300542 4.769531 4.261765 19 H 4.902648 3.715046 6.146392 4.716068 4.614057 6 7 8 9 10 6 C 0.000000 7 C 1.485311 0.000000 8 C 2.500856 1.530288 0.000000 9 C 2.861267 2.469352 1.507494 0.000000 10 H 3.343969 3.858906 3.444085 2.158135 0.000000 11 H 2.197184 3.467847 3.745222 3.360601 2.450191 12 H 3.488423 2.229659 1.108130 2.215255 4.341377 13 H 3.887983 3.333006 2.241328 1.079939 2.599168 14 C 1.335904 2.502632 3.779257 4.146913 4.298629 15 H 2.131822 2.800142 4.271020 4.837120 5.233945 16 H 2.133111 3.497967 4.629180 4.792503 4.472335 17 C 2.507418 1.333026 2.510618 3.562932 5.062448 18 H 2.812409 2.131238 3.518255 4.455801 5.684676 19 H 3.500718 2.129444 2.775527 3.920760 5.700229 11 12 13 14 15 11 H 0.000000 12 H 4.852748 0.000000 13 H 4.316329 2.500501 0.000000 14 C 2.671904 4.688206 5.140395 0.000000 15 H 3.752132 5.014035 5.771181 1.080762 0.000000 16 H 2.491600 5.613567 5.792742 1.079870 1.800422 17 C 4.664349 2.705010 4.227383 3.027523 2.820582 18 H 4.992045 3.786348 5.158270 2.827701 2.251462 19 H 5.589651 2.514507 4.372355 4.107894 3.858083 16 17 18 19 16 H 0.000000 17 C 4.106575 0.000000 18 H 3.861431 1.081641 0.000000 19 H 5.186949 1.081474 1.803730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508586 0.9813807 0.8670390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1247133620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000348 0.000007 0.000234 Rot= 1.000000 0.000057 -0.000151 -0.000165 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) = -0.340379280770E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-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 16 0.000444176 -0.000051003 0.000076510 2 8 -0.000057786 0.000193609 -0.000158503 3 8 -0.000186284 -0.000335038 0.000241846 4 6 0.000010604 0.000093110 -0.000081006 5 6 -0.000016141 0.000087520 -0.000111514 6 6 -0.000086375 0.000065407 -0.000051769 7 6 -0.000104746 -0.000025494 -0.000020537 8 6 0.000024711 0.000067151 -0.000081523 9 6 0.000074890 0.000089684 -0.000084703 10 1 0.000000000 0.000009873 -0.000008080 11 1 -0.000006025 0.000005980 -0.000014185 12 1 0.000007400 0.000006865 -0.000006007 13 1 0.000010920 0.000009641 -0.000008704 14 6 -0.000111062 -0.000081679 0.000036436 15 1 0.000008115 -0.000016050 0.000017766 16 1 -0.000015212 -0.000006120 0.000000552 17 6 -0.000006532 -0.000087149 0.000203708 18 1 0.000007139 -0.000022193 0.000025255 19 1 0.000002209 -0.000004115 0.000024457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444176 RMS 0.000106370 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056407056 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30260 NET REACTION COORDINATE UP TO THIS POINT = 6.35110 # 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 16 0 1.319836 0.481832 -0.692539 2 8 0 0.533446 -0.966515 -1.099160 3 8 0 2.684507 0.242709 -0.243778 4 6 0 0.479120 -0.339706 1.714933 5 6 0 0.304217 0.861379 0.844328 6 6 0 -1.102182 0.942901 0.309869 7 6 0 -1.589729 -0.357753 -0.216249 8 6 0 -0.497923 -1.429645 -0.196570 9 6 0 0.072480 -1.510224 1.196720 10 1 0 0.946251 -0.213851 2.684776 11 1 0 0.654454 1.797732 1.314371 12 1 0 -0.801694 -2.401529 -0.633612 13 1 0 0.149832 -2.473977 1.677863 14 6 0 -1.805719 2.078518 0.311247 15 1 0 -2.811876 2.156326 -0.075568 16 1 0 -1.433777 3.012866 0.704551 17 6 0 -2.822369 -0.602440 -0.660937 18 1 0 -3.609750 0.138899 -0.680237 19 1 0 -3.138377 -1.564318 -1.041062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.697486 0.000000 3 O 1.456328 2.611696 0.000000 4 C 2.679114 2.883567 3.006574 0.000000 5 C 1.880824 2.677851 2.689332 1.493703 0.000000 6 C 2.661499 2.882102 3.890476 2.473823 1.506735 7 C 3.065506 2.378654 4.316295 2.830181 2.489606 8 C 2.684023 1.446679 3.595393 2.407577 2.641153 9 C 3.015541 2.403991 3.459840 1.343135 2.408813 10 H 3.468400 3.880088 3.436046 1.083811 2.226112 11 H 2.490385 3.671626 2.994502 2.181705 1.104701 12 H 3.580242 2.014597 4.392898 3.377464 3.748855 13 H 3.965416 3.182995 4.183021 2.159842 3.441397 14 C 3.650491 4.090619 4.882660 3.610904 2.493478 15 H 4.500626 4.689462 5.822409 4.501858 3.497590 16 H 3.992541 4.791535 5.053055 3.989961 2.769307 17 C 4.281882 3.403834 5.586947 4.075980 3.766182 18 H 4.941516 4.308540 6.310225 4.762852 4.262091 19 H 4.917709 3.720622 6.148738 4.709720 4.614126 6 7 8 9 10 6 C 0.000000 7 C 1.485330 0.000000 8 C 2.500117 1.530158 0.000000 9 C 2.860797 2.467309 1.507684 0.000000 10 H 3.342803 3.855885 3.444699 2.158325 0.000000 11 H 2.196709 3.467748 3.745248 3.360820 2.451453 12 H 3.487931 2.229846 1.108080 2.215564 4.341998 13 H 3.887673 3.330486 2.241365 1.079954 2.599294 14 C 1.335886 2.502063 3.778282 4.146175 4.296735 15 H 2.131670 2.798933 4.269451 4.835475 5.230751 16 H 2.133186 3.497609 4.628580 4.792639 4.471859 17 C 2.507905 1.333049 2.510568 3.557402 5.054433 18 H 2.813295 2.131298 3.518201 4.449876 5.674936 19 H 3.501036 2.129419 2.775482 3.914103 5.691205 11 12 13 14 15 11 H 0.000000 12 H 4.852711 0.000000 13 H 4.316743 2.500714 0.000000 14 C 2.671619 4.687392 5.139750 0.000000 15 H 3.751795 5.012613 5.769397 1.080756 0.000000 16 H 2.491815 5.613010 5.793151 1.079831 1.800390 17 C 4.663793 2.705660 4.219788 3.027583 2.820205 18 H 4.991356 3.786969 5.149972 2.828373 2.252163 19 H 5.589009 2.515358 4.362608 4.107916 3.857716 16 17 18 19 16 H 0.000000 17 C 4.106481 0.000000 18 H 3.861630 1.081632 0.000000 19 H 5.186852 1.081464 1.803701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586645 0.9800129 0.8654126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1737846829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_IRC.chk" B after Tr= -0.000271 -0.000057 0.000139 Rot= 1.000000 0.000088 -0.000152 -0.000142 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) = -0.340757301038E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-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 16 0.000238327 -0.000029245 0.000089209 2 8 -0.000015849 0.000099698 -0.000047301 3 8 -0.000184007 -0.000085253 0.000051839 4 6 -0.000004309 0.000004220 -0.000028571 5 6 0.000000204 0.000017941 -0.000030378 6 6 -0.000028253 0.000005909 -0.000028762 7 6 -0.000120382 -0.000035321 -0.000029700 8 6 0.000001295 0.000035427 -0.000050614 9 6 0.000026820 0.000023802 -0.000040706 10 1 -0.000000580 0.000000601 -0.000002574 11 1 -0.000002544 -0.000000243 -0.000003659 12 1 0.000003332 0.000006091 -0.000004502 13 1 0.000004030 0.000005034 -0.000006452 14 6 -0.000015877 -0.000009644 -0.000040452 15 1 0.000006676 -0.000003317 0.000000049 16 1 -0.000003551 -0.000001619 -0.000006471 17 6 0.000065651 -0.000020395 0.000143960 18 1 0.000021618 -0.000018148 0.000017714 19 1 0.000007399 0.000004460 0.000017370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238327 RMS 0.000055914 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 = 0.000000047 at pt 41 Maximum DWI gradient std dev = 0.124356194 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29887 NET REACTION COORDINATE UP TO THIS POINT = 6.64997 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000715 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00040 0.30316 3 -0.00176 0.60630 4 -0.00421 0.90947 5 -0.00770 1.21265 6 -0.01201 1.51583 7 -0.01677 1.81899 8 -0.02154 2.12209 9 -0.02595 2.42502 10 -0.02968 2.72756 11 -0.03264 3.02965 12 -0.03489 3.33165 13 -0.03653 3.63337 14 -0.03770 3.93455 15 -0.03853 4.23615 16 -0.03914 4.53818 17 -0.03957 4.84003 18 -0.03989 5.14169 19 -0.04012 5.44355 20 -0.04028 5.74583 21 -0.04040 6.04851 22 -0.04048 6.35110 23 -0.04052 6.64997 -------------------------------------------------------------------------- Total number of points: 22 Total number of gradient calculations: 23 Total number of Hessian calculations: 23 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.319836 0.481832 -0.692539 2 8 0 0.533446 -0.966515 -1.099160 3 8 0 2.684507 0.242709 -0.243778 4 6 0 0.479120 -0.339706 1.714933 5 6 0 0.304217 0.861379 0.844328 6 6 0 -1.102182 0.942901 0.309869 7 6 0 -1.589729 -0.357753 -0.216249 8 6 0 -0.497923 -1.429645 -0.196570 9 6 0 0.072480 -1.510224 1.196720 10 1 0 0.946251 -0.213851 2.684776 11 1 0 0.654454 1.797732 1.314371 12 1 0 -0.801694 -2.401529 -0.633612 13 1 0 0.149832 -2.473977 1.677863 14 6 0 -1.805719 2.078518 0.311247 15 1 0 -2.811876 2.156326 -0.075568 16 1 0 -1.433777 3.012866 0.704551 17 6 0 -2.822369 -0.602440 -0.660937 18 1 0 -3.609750 0.138899 -0.680237 19 1 0 -3.138377 -1.564318 -1.041062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.697486 0.000000 3 O 1.456328 2.611696 0.000000 4 C 2.679114 2.883567 3.006574 0.000000 5 C 1.880824 2.677851 2.689332 1.493703 0.000000 6 C 2.661499 2.882102 3.890476 2.473823 1.506735 7 C 3.065506 2.378654 4.316295 2.830181 2.489606 8 C 2.684023 1.446679 3.595393 2.407577 2.641153 9 C 3.015541 2.403991 3.459840 1.343135 2.408813 10 H 3.468400 3.880088 3.436046 1.083811 2.226112 11 H 2.490385 3.671626 2.994502 2.181705 1.104701 12 H 3.580242 2.014597 4.392898 3.377464 3.748855 13 H 3.965416 3.182995 4.183021 2.159842 3.441397 14 C 3.650491 4.090619 4.882660 3.610904 2.493478 15 H 4.500626 4.689462 5.822409 4.501858 3.497590 16 H 3.992541 4.791535 5.053055 3.989961 2.769307 17 C 4.281882 3.403834 5.586947 4.075980 3.766182 18 H 4.941516 4.308540 6.310225 4.762852 4.262091 19 H 4.917709 3.720622 6.148738 4.709720 4.614126 6 7 8 9 10 6 C 0.000000 7 C 1.485330 0.000000 8 C 2.500117 1.530158 0.000000 9 C 2.860797 2.467309 1.507684 0.000000 10 H 3.342803 3.855885 3.444699 2.158325 0.000000 11 H 2.196709 3.467748 3.745248 3.360820 2.451453 12 H 3.487931 2.229846 1.108080 2.215564 4.341998 13 H 3.887673 3.330486 2.241365 1.079954 2.599294 14 C 1.335886 2.502063 3.778282 4.146175 4.296735 15 H 2.131670 2.798933 4.269451 4.835475 5.230751 16 H 2.133186 3.497609 4.628580 4.792639 4.471859 17 C 2.507905 1.333049 2.510568 3.557402 5.054433 18 H 2.813295 2.131298 3.518201 4.449876 5.674936 19 H 3.501036 2.129419 2.775482 3.914103 5.691205 11 12 13 14 15 11 H 0.000000 12 H 4.852711 0.000000 13 H 4.316743 2.500714 0.000000 14 C 2.671619 4.687392 5.139750 0.000000 15 H 3.751795 5.012613 5.769397 1.080756 0.000000 16 H 2.491815 5.613010 5.793151 1.079831 1.800390 17 C 4.663793 2.705660 4.219788 3.027583 2.820205 18 H 4.991356 3.786969 5.149972 2.828373 2.252163 19 H 5.589009 2.515358 4.362608 4.107916 3.857716 16 17 18 19 16 H 0.000000 17 C 4.106481 0.000000 18 H 3.861630 1.081632 0.000000 19 H 5.186852 1.081464 1.803701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586645 0.9800129 0.8654126 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47804 -0.47419 -0.45595 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40034 -0.38620 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12640 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20891 Alpha virt. eigenvalues -- 0.21121 0.21373 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99246 1 1 S 1S 0.52271 0.27373 0.01970 -0.04630 0.11125 2 1PX 0.08194 0.28424 -0.07913 -0.04273 -0.16434 3 1PY -0.12703 -0.01558 -0.13284 0.06318 -0.05366 4 1PZ 0.15263 0.05471 -0.07069 0.06843 -0.01470 5 1D 0 -0.02269 -0.02214 -0.00815 0.01746 0.00177 6 1D+1 0.01736 0.03660 0.00297 -0.01693 -0.01338 7 1D-1 0.00356 -0.00105 0.00298 -0.00180 0.01543 8 1D+2 0.04024 0.04512 -0.01979 -0.00647 -0.02314 9 1D-2 -0.00023 -0.01823 0.02230 -0.00527 0.01591 10 2 O 1S 0.30187 -0.20421 0.59745 -0.29144 0.33788 11 1PX -0.00269 0.12888 -0.06139 0.04071 0.06553 12 1PY 0.08747 0.03445 0.01136 -0.01338 0.10047 13 1PZ 0.12686 -0.08689 0.11364 -0.01490 -0.00319 14 3 O 1S 0.39393 0.49924 -0.10658 -0.10982 -0.21204 15 1PX -0.22859 -0.20517 0.02616 0.02848 0.02756 16 1PY 0.02148 0.03944 -0.02854 0.00274 -0.01764 17 1PZ -0.05046 -0.07083 0.00054 0.02962 0.01492 18 4 C 1S 0.21951 -0.17934 -0.07509 0.44035 -0.10297 19 1PX -0.02128 0.05367 0.01902 -0.02831 0.02316 20 1PY 0.00758 0.03029 -0.05561 -0.04104 0.12474 21 1PZ -0.09974 0.06310 0.00798 -0.06058 0.00675 22 5 C 1S 0.28253 -0.14370 -0.20910 0.25279 0.20333 23 1PX 0.01626 0.09866 0.08548 0.03300 -0.06273 24 1PY -0.08201 0.05350 -0.03251 -0.09553 0.07746 25 1PZ -0.05889 -0.01075 0.00186 0.08532 -0.05402 26 6 C 1S 0.18088 -0.25032 -0.39907 -0.10796 0.27551 27 1PX 0.06265 -0.00749 0.05019 0.14844 0.03239 28 1PY -0.04902 0.06014 -0.05990 -0.00021 0.17683 29 1PZ 0.00187 0.00821 -0.00518 0.08161 0.03405 30 7 C 1S 0.15978 -0.29602 -0.21231 -0.32787 -0.26727 31 1PX 0.07412 -0.06098 0.08162 0.13139 0.08011 32 1PY 0.00473 0.00580 -0.11488 0.00156 0.16615 33 1PZ 0.02083 -0.01714 -0.03133 0.07347 0.04206 34 8 C 1S 0.22293 -0.32550 0.17721 -0.07365 -0.27300 35 1PX 0.06152 -0.01764 0.15973 0.05456 0.11793 36 1PY 0.08619 -0.07896 0.00812 -0.04257 0.03414 37 1PZ 0.01376 -0.00754 -0.10375 0.15668 -0.09928 38 9 C 1S 0.19162 -0.22655 0.03594 0.32417 -0.27283 39 1PX 0.00573 0.02388 0.00654 0.05446 0.03401 40 1PY 0.08742 -0.06974 -0.02895 0.12616 -0.01109 41 1PZ -0.04957 0.06044 -0.05838 0.07500 0.03203 42 10 H 1S 0.05914 -0.04582 -0.03111 0.16723 -0.03249 43 11 H 1S 0.08841 -0.03339 -0.09819 0.09627 0.10330 44 12 H 1S 0.05735 -0.10944 0.07013 -0.05402 -0.13484 45 13 H 1S 0.04642 -0.06480 0.01656 0.11269 -0.11268 46 14 C 1S 0.05302 -0.11003 -0.32746 -0.14895 0.31576 47 1PX 0.02806 -0.03058 -0.06270 0.01252 0.07998 48 1PY -0.03423 0.06067 0.11084 0.05341 -0.05788 49 1PZ 0.00077 0.00250 0.00024 0.02348 0.01133 50 15 H 1S 0.01411 -0.03953 -0.12412 -0.08160 0.10205 51 16 H 1S 0.01862 -0.03351 -0.11870 -0.04004 0.13767 52 17 C 1S 0.04126 -0.13457 -0.18071 -0.36238 -0.29977 53 1PX 0.03483 -0.07562 -0.05080 -0.10041 -0.08928 54 1PY 0.00517 -0.01164 -0.04622 -0.02951 0.02883 55 1PZ 0.01131 -0.02614 -0.03439 -0.03071 -0.02662 56 18 H 1S 0.01174 -0.04415 -0.08533 -0.14478 -0.09334 57 19 H 1S 0.01312 -0.04644 -0.05148 -0.13627 -0.13458 6 7 8 9 10 O O O O O Eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 1 1 S 1S -0.20619 -0.03208 0.33606 -0.32243 -0.12939 2 1PX 0.16917 0.03184 -0.11054 0.09987 0.00138 3 1PY 0.01863 -0.12323 -0.10572 -0.05834 0.01621 4 1PZ -0.03861 -0.09591 -0.08984 -0.08304 -0.00211 5 1D 0 -0.01399 -0.00975 -0.01320 -0.01528 -0.00580 6 1D+1 0.01936 0.01652 0.00053 0.01803 -0.00753 7 1D-1 -0.01697 0.00403 0.01074 -0.00737 0.00497 8 1D+2 0.02332 -0.01804 -0.02172 0.01378 0.00070 9 1D-2 -0.01374 0.01504 0.02164 0.00120 -0.00891 10 2 O 1S -0.01908 0.25617 -0.15527 0.18159 0.10794 11 1PX -0.11865 0.15602 0.21833 -0.02955 0.06939 12 1PY -0.17015 0.06813 0.28970 -0.03507 -0.08827 13 1PZ 0.05933 -0.06098 -0.00452 -0.07275 -0.01293 14 3 O 1S 0.27988 0.00289 -0.27864 0.32378 0.14260 15 1PX 0.01292 0.00799 -0.08982 0.11451 0.08333 16 1PY 0.00732 -0.03109 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57 19 H 1S 0.00000 0.84098 Gross orbital populations: 1 1 1 S 1S 1.85332 2 1PX 0.73826 3 1PY 0.84337 4 1PZ 1.01389 5 1D 0 0.04136 6 1D+1 0.10089 7 1D-1 0.02823 8 1D+2 0.08725 9 1D-2 0.10624 10 2 O 1S 1.87986 11 1PX 1.56205 12 1PY 1.57107 13 1PZ 1.55993 14 3 O 1S 1.88294 15 1PX 1.34721 16 1PY 1.68334 17 1PZ 1.74563 18 4 C 1S 1.11020 19 1PX 0.97612 20 1PY 0.94650 21 1PZ 1.02922 22 5 C 1S 1.13462 23 1PX 1.06609 24 1PY 1.10421 25 1PZ 1.11793 26 6 C 1S 1.08865 27 1PX 0.92463 28 1PY 0.94871 29 1PZ 0.94796 30 7 C 1S 1.11204 31 1PX 0.97872 32 1PY 0.97690 33 1PZ 0.98085 34 8 C 1S 1.09976 35 1PX 0.84638 36 1PY 1.00224 37 1PZ 0.88970 38 9 C 1S 1.12563 39 1PX 1.05425 40 1PY 1.06584 41 1PZ 1.02344 42 10 H 1S 0.84567 43 11 H 1S 0.81845 44 12 H 1S 0.85079 45 13 H 1S 0.83076 46 14 C 1S 1.12113 47 1PX 1.11543 48 1PY 1.06694 49 1PZ 1.08062 50 15 H 1S 0.83498 51 16 H 1S 0.83813 52 17 C 1S 1.12109 53 1PX 1.04141 54 1PY 1.13904 55 1PZ 1.01845 56 18 H 1S 0.84069 57 19 H 1S 0.84098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.812809 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572908 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.659115 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.062045 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422856 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.909951 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.048505 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.838077 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.269170 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845670 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.818447 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850792 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830761 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384128 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834981 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838126 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.319987 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840688 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.840985 Mulliken charges: 1 1 S 1.187191 2 O -0.572908 3 O -0.659115 4 C -0.062045 5 C -0.422856 6 C 0.090049 7 C -0.048505 8 C 0.161923 9 C -0.269170 10 H 0.154330 11 H 0.181553 12 H 0.149208 13 H 0.169239 14 C -0.384128 15 H 0.165019 16 H 0.161874 17 C -0.319987 18 H 0.159312 19 H 0.159015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.187191 2 O -0.572908 3 O -0.659115 4 C 0.092286 5 C -0.241303 6 C 0.090049 7 C -0.048505 8 C 0.311131 9 C -0.099931 14 C -0.057235 17 C -0.001660 APT charges: 1 1 S 1.187191 2 O -0.572908 3 O -0.659115 4 C -0.062045 5 C -0.422856 6 C 0.090049 7 C -0.048505 8 C 0.161923 9 C -0.269170 10 H 0.154330 11 H 0.181553 12 H 0.149208 13 H 0.169239 14 C -0.384128 15 H 0.165019 16 H 0.161874 17 C -0.319987 18 H 0.159312 19 H 0.159015 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.187191 2 O -0.572908 3 O -0.659115 4 C 0.092286 5 C -0.241303 6 C 0.090049 7 C -0.048505 8 C 0.311131 9 C -0.099931 14 C -0.057235 17 C -0.001660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6261 Y= 1.2212 Z= 0.7303 Tot= 3.8953 N-N= 3.511737846829D+02 E-N=-6.303178334268D+02 KE=-3.450137457439D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174527 -0.998869 2 O -1.114166 -0.984179 3 O -1.041108 -0.954153 4 O -1.010751 -0.992521 5 O -0.992462 -0.951954 6 O -0.904433 -0.877251 7 O -0.867467 -0.847380 8 O -0.801890 -0.734895 9 O -0.784104 -0.743133 10 O -0.712937 -0.711400 11 O -0.646226 -0.616849 12 O -0.640343 -0.558887 13 O -0.613167 -0.600640 14 O -0.600919 -0.537824 15 O -0.560755 -0.515341 16 O -0.549541 -0.450931 17 O -0.531069 -0.498979 18 O -0.525146 -0.499892 19 O -0.509946 -0.482194 20 O -0.484439 -0.402329 21 O -0.478045 -0.417309 22 O -0.474190 -0.393827 23 O -0.455945 -0.424797 24 O -0.436662 -0.417010 25 O -0.410876 -0.335305 26 O -0.400345 -0.293958 27 O -0.386195 -0.371326 28 O -0.366421 -0.359736 29 O -0.324179 -0.277817 30 V -0.011854 -0.278360 31 V -0.003016 -0.160077 32 V 0.013911 -0.209968 33 V 0.030766 -0.193802 34 V 0.046092 -0.141018 35 V 0.055480 -0.241738 36 V 0.111753 -0.212600 37 V 0.114669 -0.157891 38 V 0.126395 -0.216735 39 V 0.131041 -0.219388 40 V 0.135314 -0.214506 41 V 0.146369 -0.230087 42 V 0.184427 -0.243678 43 V 0.188305 -0.242817 44 V 0.194498 -0.178809 45 V 0.198028 -0.201188 46 V 0.202576 -0.146669 47 V 0.204927 -0.167533 48 V 0.205649 -0.227103 49 V 0.208905 -0.166617 50 V 0.211215 -0.218880 51 V 0.213726 -0.220986 52 V 0.215731 -0.260663 53 V 0.217627 -0.247156 54 V 0.226178 -0.246896 55 V 0.226773 -0.129019 56 V 0.231196 -0.117465 57 V 0.265777 -0.035470 Total kinetic energy from orbitals=-3.450137457439D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.975 7.396 81.623 9.010 12.629 47.027 This type of calculation cannot be archived. DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 21:16:56 2018.