Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7972. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\end o\TS\IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=300,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=300,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=300,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.05193 0.91379 0.3596 C 1.5601 -0.37653 -0.17974 H -0.62261 1.76262 1.49552 C -0.20502 0.82197 1.13136 C 0.67973 -1.55405 0.05295 C -0.12145 -1.59857 1.18613 C -0.57176 -0.37555 1.72968 H 0.88457 -2.45345 -0.53067 H -0.51519 -2.53891 1.55884 H -1.30575 -0.38739 2.53807 C 1.6766 2.08656 0.1759 H 2.59774 2.19393 -0.37624 H 1.31522 3.02147 0.57615 C 2.73097 -0.51421 -0.81642 H 3.41792 0.30322 -0.98625 H 3.08746 -1.45519 -1.21095 O -0.6524 -0.83831 -1.1683 O -2.75947 0.48589 -0.3669 S -1.39819 0.37204 -0.78873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 300 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.051934 0.913789 0.359600 2 6 0 1.560103 -0.376533 -0.179740 3 1 0 -0.622614 1.762624 1.495515 4 6 0 -0.205016 0.821967 1.131363 5 6 0 0.679733 -1.554051 0.052945 6 6 0 -0.121451 -1.598570 1.186126 7 6 0 -0.571760 -0.375552 1.729675 8 1 0 0.884566 -2.453446 -0.530668 9 1 0 -0.515185 -2.538906 1.558839 10 1 0 -1.305750 -0.387394 2.538073 11 6 0 1.676599 2.086558 0.175901 12 1 0 2.597743 2.193925 -0.376237 13 1 0 1.315224 3.021471 0.576154 14 6 0 2.730971 -0.514211 -0.816417 15 1 0 3.417918 0.303223 -0.986249 16 1 0 3.087465 -1.455194 -1.210953 17 8 0 -0.652400 -0.838306 -1.168298 18 8 0 -2.759469 0.485888 -0.366901 19 16 0 -1.398193 0.372041 -0.788726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487970 0.000000 3 H 2.194296 3.485215 0.000000 4 C 1.477827 2.504204 1.091710 0.000000 5 C 2.514519 1.488537 3.844145 2.755218 0.000000 6 C 2.893428 2.487285 3.412405 2.422598 1.388516 7 C 2.485133 2.861941 2.151561 1.387995 2.401358 8 H 3.486956 2.212028 4.914494 3.831170 1.091546 9 H 3.976825 3.464871 4.303337 3.402118 2.159973 10 H 3.463740 3.949650 2.485192 2.157082 3.388081 11 C 1.341394 2.491359 2.670711 2.460198 3.776625 12 H 2.137693 2.778950 3.749690 3.465629 4.232054 13 H 2.135074 3.489667 2.486993 2.730788 4.648978 14 C 2.498272 1.339867 4.666427 3.768188 2.458584 15 H 2.789620 2.136352 4.961341 4.228360 3.468003 16 H 3.496013 2.135356 5.607496 4.638139 2.721100 17 O 2.882545 2.466911 3.723120 2.871428 1.943786 18 O 3.903549 4.408798 3.108826 2.980432 4.020663 19 S 2.759577 3.111710 2.784421 2.304961 2.955675 6 7 8 9 10 6 C 0.000000 7 C 1.412089 0.000000 8 H 2.165702 3.398188 0.000000 9 H 1.085437 2.170826 2.516475 0.000000 10 H 2.167319 1.091966 4.299212 2.492568 0.000000 11 C 4.222997 3.678494 4.662423 5.302014 4.538138 12 H 4.921180 4.591604 4.955490 5.986195 5.513045 13 H 4.876564 4.053527 5.602253 5.935812 4.726414 14 C 3.649976 4.172510 2.692860 4.503194 5.250124 15 H 4.567621 4.873860 3.771558 5.479459 5.933872 16 H 4.007953 4.816933 2.512381 4.671752 5.873307 17 O 2.530459 2.935795 2.318947 3.216853 3.790432 18 O 3.703511 3.150203 4.684602 4.230209 3.363747 19 S 3.068129 2.753948 3.641560 3.842444 3.413631 11 12 13 14 15 11 C 0.000000 12 H 1.079301 0.000000 13 H 1.079285 1.799093 0.000000 14 C 2.976642 2.746909 4.055199 0.000000 15 H 2.750103 2.149315 3.775089 1.081174 0.000000 16 H 4.056835 3.775268 5.135671 1.080831 1.803253 17 O 3.973152 4.514999 4.670389 3.417025 4.231279 18 O 4.747155 5.622917 4.890977 5.598856 6.211044 19 S 3.650263 4.410999 4.030510 4.223293 4.820651 16 17 18 19 16 H 0.000000 17 O 3.790641 0.000000 18 O 6.218268 2.614473 0.000000 19 S 4.861912 1.471469 1.429675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5590149 0.9421452 0.8589312 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.987867169871 1.726810953243 0.679545517386 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.948167409093 -0.711544249994 -0.339659375125 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 H3 Shell 3 S 6 bf 9 - 9 -1.176569946500 3.330876635251 2.826113777622 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 C4 Shell 4 SP 6 bf 10 - 13 -0.387424092860 1.553292520270 2.137966226880 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 14 - 17 1.284509213485 -2.936730786537 0.100051550106 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 18 - 21 -0.229509128565 -3.020859504247 2.241453299095 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 22 - 25 -1.080469813739 -0.709690428657 3.268612048899 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 H8 Shell 8 S 6 bf 26 - 26 1.671587486462 -4.636341021824 -1.002817187486 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.973558557771 -4.797837017140 2.945778795261 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -2.467509898015 -0.732068565523 4.796262875271 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 C11 Shell 11 SP 6 bf 29 - 32 3.168312944670 3.943023180382 0.332404716501 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 4.909022833621 4.145917406091 -0.710984891058 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 34 - 34 2.485413163398 5.709752708456 1.088773270367 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 35 - 38 5.160787266853 -0.971717964517 -1.542804540232 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 39 - 39 6.458928964660 0.573008427192 -1.863740508832 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.834463294870 -2.749918130218 -2.288369529796 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 O17 Shell 17 SP 6 bf 41 - 44 -1.232857329095 -1.584168755555 -2.207763261598 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 O18 Shell 18 SP 6 bf 45 - 48 -5.214640682188 0.918195251256 -0.693342407882 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 S19 Shell 19 SPD 6 bf 49 - 57 -2.642201850918 0.703055600205 -1.490476133886 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 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7618234589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644063942809E-02 A.U. after 20 cycles NFock= 19 Conv=0.96D-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=7.93D-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=8.45D-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=7.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-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 -1.10937 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 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 -- 0.07911 0.09707 0.13078 0.13465 0.14824 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 0.26998 0.28011 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 -1.10937 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.09587 -0.31217 -0.20571 -0.29257 -0.33512 2 1PX -0.03571 0.02285 -0.00693 -0.14015 0.05900 3 1PY -0.02632 0.06632 0.01799 -0.06305 -0.17931 4 1PZ 0.00354 -0.00081 -0.00965 0.08624 -0.06566 5 2 C 1S 0.07714 -0.33116 -0.20277 -0.31862 0.28881 6 1PX -0.03658 0.05968 -0.00519 -0.13757 0.07029 7 1PY 0.00483 -0.00401 -0.01203 -0.08996 -0.19272 8 1PZ 0.01454 -0.03320 -0.02214 0.06771 -0.07194 9 3 H 1S 0.04678 -0.07392 -0.06400 0.03669 -0.16197 10 4 C 1S 0.14402 -0.26347 -0.17427 0.14108 -0.34807 11 1PX -0.01458 -0.06247 -0.03114 -0.09308 -0.05649 12 1PY -0.04762 0.08563 0.03551 -0.13502 -0.03350 13 1PZ -0.03495 0.02213 -0.00341 0.08531 0.01380 14 5 C 1S 0.08923 -0.31015 -0.14160 0.10928 0.37112 15 1PX -0.02673 0.01369 -0.03190 -0.12448 0.05110 16 1PY 0.03926 -0.09045 -0.02805 -0.04169 0.01022 17 1PZ 0.01722 -0.04570 -0.04841 0.11696 -0.00381 18 6 C 1S 0.10122 -0.27312 -0.14404 0.35307 0.16298 19 1PX -0.00171 -0.03621 -0.02181 -0.02676 0.07560 20 1PY 0.04798 -0.09256 -0.04755 0.08848 -0.04915 21 1PZ -0.02355 0.05759 0.00839 0.00738 -0.09755 22 7 C 1S 0.13047 -0.26550 -0.16750 0.38709 -0.13402 23 1PX 0.01133 -0.06620 -0.03452 0.02424 -0.00240 24 1PY 0.01379 0.00093 -0.01110 -0.04451 -0.13036 25 1PZ -0.05634 0.08341 0.03588 -0.05444 0.00743 26 8 H 1S 0.02157 -0.09743 -0.04474 0.02224 0.17206 27 9 H 1S 0.02615 -0.07595 -0.04270 0.13012 0.06588 28 10 H 1S 0.03843 -0.07349 -0.05426 0.14774 -0.05681 29 11 C 1S 0.02723 -0.13589 -0.11834 -0.31358 -0.33670 30 1PX -0.01405 0.03616 0.02340 0.02109 0.08534 31 1PY -0.01845 0.07560 0.05402 0.10386 0.07288 32 1PZ 0.00299 -0.00850 -0.00912 0.00720 -0.03918 33 12 H 1S 0.00720 -0.04804 -0.04422 -0.14006 -0.10424 34 13 H 1S 0.00968 -0.04319 -0.04042 -0.10477 -0.14793 35 14 C 1S 0.01831 -0.14981 -0.12291 -0.34721 0.30607 36 1PX -0.01550 0.07821 0.04869 0.08866 -0.09073 37 1PY 0.00215 -0.00972 -0.00984 -0.04356 -0.04503 38 1PZ 0.00750 -0.04282 -0.03231 -0.05184 0.03913 39 15 H 1S 0.00557 -0.05133 -0.04642 -0.15121 0.08967 40 16 H 1S 0.00530 -0.04991 -0.04146 -0.11961 0.14041 41 17 O 1S 0.38060 -0.21638 0.61724 -0.07585 0.03556 42 1PX -0.12135 -0.03936 -0.10600 0.01916 0.03749 43 1PY 0.16576 -0.03562 0.17019 -0.03687 -0.03339 44 1PZ 0.08657 -0.05817 0.03302 0.02402 0.02381 45 18 O 1S 0.46270 0.40690 -0.38587 -0.02776 0.07626 46 1PX 0.25084 0.14057 -0.09903 -0.01003 0.00909 47 1PY -0.04843 -0.00704 -0.02097 0.00249 -0.00684 48 1PZ -0.07105 -0.05438 0.01863 0.01521 -0.01368 49 19 S 1S 0.60944 0.10617 0.10001 -0.04456 -0.02020 50 1PX -0.12713 -0.26912 0.26946 0.00180 -0.05260 51 1PY -0.16402 0.07763 -0.24153 0.01686 -0.02020 52 1PZ 0.06208 0.02618 -0.14685 0.04501 -0.02513 53 1D 0 -0.04558 -0.01300 -0.01205 0.00824 -0.00665 54 1D+1 -0.04295 -0.02579 0.00203 0.00744 -0.00661 55 1D-1 0.02214 -0.00054 0.02335 -0.00652 -0.00421 56 1D+2 0.03783 0.04199 -0.05624 -0.00152 0.00712 57 1D-2 -0.05140 0.00480 -0.04215 0.00734 -0.00320 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 1 1 C 1S -0.13670 -0.13257 -0.22264 -0.01148 -0.20528 2 1PX -0.08549 0.19024 -0.12505 -0.08286 0.15205 3 1PY -0.14357 0.18821 0.25555 0.04209 -0.01521 4 1PZ 0.03765 -0.06498 0.12042 0.01192 -0.10745 5 2 C 1S 0.11435 -0.15250 -0.23522 -0.09439 0.19072 6 1PX 0.19109 0.21739 0.07345 0.05182 -0.08653 7 1PY 0.01446 0.05180 -0.27500 -0.00470 -0.16356 8 1PZ -0.09950 -0.09087 -0.11060 -0.01134 -0.00702 9 3 H 1S 0.11843 -0.10621 0.24489 0.03020 -0.06850 10 4 C 1S 0.27440 -0.24969 0.27636 0.03114 -0.13713 11 1PX -0.11087 -0.08294 -0.11754 -0.00700 -0.19289 12 1PY -0.09733 -0.06291 0.14270 0.07558 -0.14520 13 1PZ 0.10494 0.08884 0.10137 -0.12681 0.12192 14 5 C 1S -0.33716 -0.19086 0.25703 0.01050 0.12450 15 1PX 0.09981 -0.10035 0.00879 -0.02738 0.19028 16 1PY 0.07610 -0.08587 -0.18251 -0.07808 0.11418 17 1PZ -0.08857 0.09586 -0.09860 0.12716 -0.14078 18 6 C 1S -0.25409 0.31612 -0.10313 0.12723 -0.23287 19 1PX -0.10196 -0.13684 0.08782 0.03477 0.00723 20 1PY 0.12111 0.02043 -0.09793 -0.09382 0.15078 21 1PZ 0.15132 0.15805 -0.14990 -0.04458 0.01534 22 7 C 1S 0.29094 0.27484 -0.05401 -0.15731 0.20190 23 1PX -0.03889 -0.05564 -0.02951 0.02267 -0.10864 24 1PY 0.18131 -0.22785 0.22437 -0.04592 0.08967 25 1PZ 0.02152 0.06791 -0.00057 -0.07959 0.08437 26 8 H 1S -0.14885 -0.08234 0.24118 -0.00368 0.06487 27 9 H 1S -0.12290 0.19088 -0.04567 0.08859 -0.18386 28 10 H 1S 0.15099 0.17474 -0.01385 -0.11610 0.17398 29 11 C 1S -0.31828 0.32231 0.18889 -0.03289 0.23911 30 1PX 0.02456 0.07424 -0.01265 -0.03136 0.14368 31 1PY 0.02427 0.04529 0.17898 0.01045 0.16592 32 1PZ -0.00798 -0.03196 0.03870 0.00527 -0.06510 33 12 H 1S -0.12579 0.20263 0.08858 -0.02819 0.20767 34 13 H 1S -0.14103 0.15068 0.19037 -0.00363 0.15954 35 14 C 1S 0.36804 0.26028 0.17632 0.10771 -0.22134 36 1PX -0.01918 0.08249 0.11022 0.07720 -0.20030 37 1PY 0.00186 0.03997 -0.12433 -0.01256 -0.03570 38 1PZ 0.01034 -0.03101 -0.08883 -0.03639 0.08847 39 15 H 1S 0.15700 0.17644 0.08392 0.07621 -0.19596 40 16 H 1S 0.16220 0.12232 0.18650 0.08046 -0.14875 41 17 O 1S -0.03826 0.04947 0.10091 -0.46686 -0.17061 42 1PX -0.03847 -0.07467 0.06041 -0.15658 -0.00899 43 1PY 0.04798 0.00619 -0.09034 0.24142 0.09264 44 1PZ -0.03249 -0.03576 0.01852 0.06531 0.03345 45 18 O 1S -0.07644 0.00478 0.03280 -0.46372 -0.18802 46 1PX 0.00414 -0.01109 -0.01144 0.22392 0.10930 47 1PY 0.00241 -0.01337 0.00990 -0.00799 -0.01128 48 1PZ 0.01257 -0.01124 0.02393 -0.05701 -0.02901 49 19 S 1S 0.03621 -0.02964 -0.05031 0.48304 0.18344 50 1PX 0.03572 -0.03715 -0.00151 0.07596 0.00604 51 1PY 0.00528 -0.05084 0.02053 0.04414 0.00633 52 1PZ 0.02395 -0.05016 0.04850 0.00856 -0.00181 53 1D 0 0.00806 -0.00296 0.00463 0.00743 0.00293 54 1D+1 0.00346 -0.00692 0.00344 0.00859 -0.00189 55 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 56 1D+2 -0.00692 -0.00902 -0.00031 -0.01230 0.00126 57 1D-2 0.00057 -0.00460 0.00454 0.00296 -0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61212 -0.60350 -0.58616 -0.54764 1 1 C 1S -0.09972 0.02632 -0.20386 -0.05274 -0.00964 2 1PX -0.05172 0.22611 -0.00372 -0.13463 0.01236 3 1PY -0.13608 -0.09887 -0.15465 -0.00282 -0.00260 4 1PZ 0.01242 -0.17700 0.01701 -0.14166 0.10039 5 2 C 1S -0.10339 -0.06990 0.18694 0.04994 0.00996 6 1PX -0.12874 0.01817 0.19208 -0.06239 0.10213 7 1PY 0.02652 0.31614 0.04838 0.01710 0.00396 8 1PZ 0.08537 0.01136 -0.01160 -0.18023 -0.00387 9 3 H 1S -0.18854 0.03498 0.24721 0.05805 -0.02996 10 4 C 1S -0.02102 0.01762 0.19869 -0.00600 0.02201 11 1PX 0.04026 -0.23082 -0.13741 -0.13697 0.08570 12 1PY -0.28384 -0.08686 0.15132 0.12916 -0.05495 13 1PZ -0.06885 0.11493 0.11204 -0.24821 0.05038 14 5 C 1S -0.01958 0.09424 -0.12942 -0.10202 -0.04281 15 1PX -0.13305 -0.20468 -0.04228 -0.13312 -0.05149 16 1PY 0.20434 -0.23604 0.06848 0.13847 -0.00168 17 1PZ 0.13770 -0.01710 0.23051 -0.21472 -0.02403 18 6 C 1S -0.05228 -0.06456 0.17650 0.04281 0.02843 19 1PX 0.12412 0.04548 0.05907 -0.27180 0.00264 20 1PY 0.30011 -0.15694 -0.19115 -0.01463 0.09594 21 1PZ -0.18095 -0.22290 -0.01403 0.05139 0.02319 22 7 C 1S -0.03603 0.01087 -0.17097 -0.06867 0.00832 23 1PX 0.21681 -0.13291 0.10665 -0.15199 0.15639 24 1PY 0.05257 0.25669 0.10030 -0.18463 -0.02355 25 1PZ -0.29301 0.01506 -0.11513 -0.09944 -0.09049 26 8 H 1S -0.18362 0.15487 -0.20183 -0.06595 -0.01291 27 9 H 1S -0.25814 -0.00500 0.17978 0.10776 -0.03722 28 10 H 1S -0.25734 0.07058 -0.19350 -0.01347 -0.12124 29 11 C 1S 0.09136 -0.04693 0.03385 0.00578 -0.00103 30 1PX 0.17094 0.19046 0.18135 -0.03869 -0.00433 31 1PY 0.19105 -0.22796 0.26193 0.11627 0.03616 32 1PZ -0.06952 -0.16654 -0.04595 -0.06552 0.06930 33 12 H 1S 0.18203 0.12992 0.15271 0.01083 -0.02440 34 13 H 1S 0.09571 -0.22944 0.12370 0.06453 0.03880 35 14 C 1S 0.08662 -0.01815 -0.04833 0.00249 0.00424 36 1PX 0.24746 0.10955 -0.25779 -0.10761 -0.06985 37 1PY 0.03870 0.31736 0.16776 0.01311 0.04045 38 1PZ -0.11404 -0.00911 0.20685 -0.04938 0.07075 39 15 H 1S 0.18336 0.20043 -0.06813 -0.03352 -0.01856 40 16 H 1S 0.09854 -0.15637 -0.23349 -0.02035 -0.05791 41 17 O 1S -0.02231 0.02098 0.01658 0.08215 0.25925 42 1PX 0.04843 0.04884 -0.10764 0.35969 0.10666 43 1PY 0.00069 -0.11721 0.04660 -0.12873 -0.44945 44 1PZ 0.12385 0.10713 -0.06726 0.28538 -0.21375 45 18 O 1S 0.05702 -0.07675 0.07430 -0.02907 -0.33214 46 1PX -0.03923 0.09265 -0.09428 0.14351 0.45369 47 1PY -0.01048 -0.00731 -0.00007 0.10516 0.06853 48 1PZ 0.05967 0.04840 0.02200 0.25009 -0.28056 49 19 S 1S -0.04478 0.02686 -0.06437 0.04709 0.02765 50 1PX 0.04500 -0.01622 0.01323 0.13913 -0.32972 51 1PY -0.02536 0.01389 -0.03430 0.16462 0.18630 52 1PZ 0.08929 0.11885 -0.03172 0.37498 -0.03905 53 1D 0 -0.00049 0.00585 0.00423 0.01047 -0.00126 54 1D+1 0.00697 0.00234 -0.00041 -0.00455 -0.00194 55 1D-1 -0.01288 -0.01429 0.01518 -0.03004 -0.01070 56 1D+2 0.00107 0.00134 -0.01897 0.02439 0.05891 57 1D-2 -0.00368 0.00881 -0.00338 -0.00577 0.03262 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51494 -0.49412 1 1 C 1S -0.01059 -0.04801 -0.03309 -0.04107 0.04611 2 1PX 0.12797 0.17914 0.06587 -0.10302 0.08194 3 1PY 0.27207 0.16235 0.21250 0.05921 -0.08447 4 1PZ 0.01766 -0.09130 -0.10241 0.04505 -0.01960 5 2 C 1S -0.02457 0.02872 -0.07791 -0.00654 0.04392 6 1PX 0.28661 -0.10845 0.15777 0.12186 0.02604 7 1PY -0.06488 -0.10044 -0.03858 0.05881 0.11782 8 1PZ -0.11768 0.08704 -0.18283 -0.08086 0.07491 9 3 H 1S -0.05112 0.28631 -0.05483 -0.04180 -0.19689 10 4 C 1S -0.03435 -0.06154 0.02827 -0.07224 -0.08707 11 1PX -0.07728 -0.21603 -0.10962 0.07339 -0.03748 12 1PY -0.09734 0.37080 -0.15717 0.03647 -0.28050 13 1PZ 0.03847 0.14278 0.00396 -0.05826 0.05395 14 5 C 1S -0.02775 0.05373 -0.02176 0.08924 -0.05843 15 1PX -0.11914 -0.07943 -0.02062 -0.07234 -0.14870 16 1PY -0.04984 0.35214 -0.11330 -0.08453 0.02906 17 1PZ 0.06479 0.27607 -0.00858 -0.00067 0.21464 18 6 C 1S 0.00163 0.04564 0.04400 -0.04625 -0.00804 19 1PX 0.01794 0.18596 0.02094 0.06421 0.13068 20 1PY 0.16144 0.19004 0.10867 0.18228 -0.31304 21 1PZ -0.15007 -0.16347 -0.00467 -0.10079 -0.19556 22 7 C 1S 0.01959 -0.02956 0.03579 0.06213 0.00074 23 1PX 0.05711 -0.10381 0.16383 -0.04345 -0.13683 24 1PY 0.02881 -0.10247 0.04094 -0.09806 0.33610 25 1PZ -0.18680 0.13963 -0.23079 0.07249 0.11168 26 8 H 1S -0.02994 -0.30705 0.05822 0.08036 -0.16104 27 9 H 1S -0.13700 -0.17914 -0.05153 -0.18175 0.11099 28 10 H 1S -0.11867 0.11299 -0.19431 0.09811 0.13394 29 11 C 1S 0.00806 -0.01149 0.02049 -0.03595 0.02598 30 1PX -0.20068 -0.08113 -0.00465 -0.29585 -0.23047 31 1PY -0.20157 -0.20170 -0.24707 0.21328 0.16060 32 1PZ 0.11684 0.00768 -0.10493 0.20589 0.20224 33 12 H 1S -0.18195 -0.07465 0.01974 -0.23976 -0.20810 34 13 H 1S -0.04624 -0.10209 -0.17292 0.23808 0.22667 35 14 C 1S 0.00955 0.01146 -0.00635 0.03471 0.03103 36 1PX -0.26276 0.11220 -0.19406 -0.02287 -0.02240 37 1PY -0.07596 -0.02652 -0.07425 0.50511 -0.22503 38 1PZ 0.14354 -0.03224 0.02705 0.10725 0.00594 39 15 H 1S -0.18069 0.04708 -0.13345 0.25352 -0.13948 40 16 H 1S -0.05185 0.04937 -0.01128 -0.33562 0.15499 41 17 O 1S -0.06350 0.05256 0.02831 -0.03300 0.05504 42 1PX -0.22423 0.07818 0.23832 0.07241 0.09803 43 1PY -0.13583 0.00704 0.23937 0.11097 0.02667 44 1PZ 0.27236 -0.00754 -0.20849 0.00306 -0.00484 45 18 O 1S -0.02682 -0.03039 0.11469 0.05547 -0.00254 46 1PX 0.02028 0.06198 -0.13241 -0.08934 0.07645 47 1PY -0.26615 0.11163 0.40071 0.11182 0.21145 48 1PZ 0.18374 -0.03840 -0.05282 -0.04787 0.08949 49 19 S 1S -0.08383 0.00285 0.10267 0.04552 0.01757 50 1PX -0.05181 -0.02266 0.18411 0.07607 0.04464 51 1PY -0.26137 0.09150 0.29532 0.06952 0.12612 52 1PZ 0.22072 -0.02566 -0.15099 -0.07980 0.05261 53 1D 0 0.00457 -0.00825 0.00584 -0.00753 0.00091 54 1D+1 0.00503 -0.01032 -0.00526 0.00598 -0.02159 55 1D-1 -0.02486 0.00604 0.03025 0.00416 0.00905 56 1D+2 -0.04147 0.01006 0.01767 0.00297 0.00735 57 1D-2 0.03846 -0.02297 -0.06939 -0.02537 -0.04157 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 1 1 C 1S -0.00349 -0.06103 -0.02320 0.01051 0.01263 2 1PX 0.05325 0.22184 0.00728 0.30713 0.14582 3 1PY 0.01720 0.13857 0.11390 -0.20489 -0.14900 4 1PZ 0.22583 -0.05536 0.34598 0.08152 0.10389 5 2 C 1S -0.03137 0.05275 -0.03860 0.04116 -0.02718 6 1PX 0.14685 -0.22137 0.10161 0.01007 0.06744 7 1PY -0.13921 -0.14693 -0.21154 0.20075 0.22956 8 1PZ 0.24744 0.04124 -0.00765 0.22762 -0.02713 9 3 H 1S -0.04345 0.01122 -0.09555 0.17314 0.10493 10 4 C 1S -0.02548 -0.01042 0.01148 -0.02920 -0.02886 11 1PX 0.11631 -0.19271 0.28637 -0.12620 0.08765 12 1PY 0.00864 -0.15032 -0.05502 0.13169 0.13112 13 1PZ -0.01415 0.23234 0.11796 0.18626 0.19459 14 5 C 1S 0.01862 0.00834 -0.01037 -0.01933 -0.02811 15 1PX 0.22926 0.22341 -0.09526 -0.02497 -0.14671 16 1PY -0.07382 0.19446 0.17717 -0.13994 -0.15680 17 1PZ 0.09931 -0.14943 -0.05791 -0.18028 -0.01845 18 6 C 1S -0.01660 0.03309 -0.01371 -0.00817 0.02313 19 1PX 0.16427 -0.11133 -0.03272 -0.17034 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1PZ 1.09464 14 5 C 1S 1.12800 15 1PX 0.85592 16 1PY 0.99626 17 1PZ 0.89701 18 6 C 1S 1.10465 19 1PX 1.12407 20 1PY 1.06630 21 1PZ 1.05873 22 7 C 1S 1.11121 23 1PX 0.96951 24 1PY 0.95411 25 1PZ 0.96210 26 8 H 1S 0.85487 27 9 H 1S 0.82742 28 10 H 1S 0.85343 29 11 C 1S 1.12079 30 1PX 1.11311 31 1PY 1.06566 32 1PZ 1.10119 33 12 H 1S 0.83810 34 13 H 1S 0.83868 35 14 C 1S 1.12359 36 1PX 1.03872 37 1PY 1.14752 38 1PZ 1.01777 39 15 H 1S 0.83967 40 16 H 1S 0.84181 41 17 O 1S 1.88899 42 1PX 1.56514 43 1PY 1.57749 44 1PZ 1.59253 45 18 O 1S 1.87575 46 1PX 1.44264 47 1PY 1.66682 48 1PZ 1.64347 49 19 S 1S 1.87620 50 1PX 0.78377 51 1PY 0.86209 52 1PZ 0.82469 53 1D 0 0.05996 54 1D+1 0.09235 55 1D-1 0.03756 56 1D+2 0.10784 57 1D-2 0.16569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.900570 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008036 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.828600 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.349611 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877187 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353746 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 3.996935 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854867 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.827421 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853433 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400753 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838101 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838677 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327613 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839669 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841806 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624147 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628682 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.810147 Mulliken charges: 1 1 C 0.099430 2 C -0.008036 3 H 0.171400 4 C -0.349611 5 C 0.122813 6 C -0.353746 7 C 0.003065 8 H 0.145133 9 H 0.172579 10 H 0.146567 11 C -0.400753 12 H 0.161899 13 H 0.161323 14 C -0.327613 15 H 0.160331 16 H 0.158194 17 O -0.624147 18 O -0.628682 19 S 1.189853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099430 2 C -0.008036 4 C -0.178211 5 C 0.267946 6 C -0.181167 7 C 0.149632 11 C -0.077532 14 C -0.009088 17 O -0.624147 18 O -0.628682 19 S 1.189853 APT charges: 1 1 C 0.099430 2 C -0.008036 3 H 0.171400 4 C -0.349611 5 C 0.122813 6 C -0.353746 7 C 0.003065 8 H 0.145133 9 H 0.172579 10 H 0.146567 11 C -0.400753 12 H 0.161899 13 H 0.161323 14 C -0.327613 15 H 0.160331 16 H 0.158194 17 O -0.624147 18 O -0.628682 19 S 1.189853 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.099430 2 C -0.008036 4 C -0.178211 5 C 0.267946 6 C -0.181167 7 C 0.149632 11 C -0.077532 14 C -0.009088 17 O -0.624147 18 O -0.628682 19 S 1.189853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4724 Y= 0.3403 Z= 0.0827 Tot= 2.4971 N-N= 3.477618234589D+02 E-N=-6.237511846485D+02 KE=-3.449013624991D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170738 -0.928021 2 O -1.109369 -1.039642 3 O -1.070093 -0.910585 4 O -1.018433 -1.022803 5 O -0.994991 -1.003384 6 O -0.902403 -0.909159 7 O -0.850854 -0.862409 8 O -0.774919 -0.775795 9 O -0.749834 -0.639436 10 O -0.719564 -0.713602 11 O -0.636355 -0.628318 12 O -0.612125 -0.580060 13 O -0.603502 -0.608322 14 O -0.586162 -0.493927 15 O -0.547636 -0.401841 16 O -0.543865 -0.468380 17 O -0.528229 -0.520675 18 O -0.521182 -0.435115 19 O -0.514936 -0.520543 20 O -0.494121 -0.478171 21 O -0.473592 -0.384976 22 O -0.457190 -0.441303 23 O -0.444285 -0.383658 24 O -0.437598 -0.394272 25 O -0.426623 -0.333411 26 O -0.405894 -0.387256 27 O -0.375553 -0.363661 28 O -0.350531 -0.278912 29 O -0.314147 -0.337431 30 V -0.032861 -0.297197 31 V -0.015020 -0.161473 32 V 0.014977 -0.156349 33 V 0.024357 -0.268705 34 V 0.047545 -0.207667 35 V 0.079107 -0.202491 36 V 0.097069 -0.079961 37 V 0.130782 -0.220406 38 V 0.134651 -0.223527 39 V 0.148244 -0.239211 40 V 0.163236 -0.183423 41 V 0.169336 -0.213324 42 V 0.184621 -0.243096 43 V 0.193210 -0.210270 44 V 0.202722 -0.185519 45 V 0.207498 -0.241326 46 V 0.209043 -0.240921 47 V 0.211132 -0.227794 48 V 0.215967 -0.239391 49 V 0.219399 -0.240669 50 V 0.221912 -0.234897 51 V 0.226228 -0.247094 52 V 0.233678 -0.249044 53 V 0.269977 -0.070478 54 V 0.280106 -0.125985 55 V 0.285791 -0.105894 56 V 0.291400 -0.109242 57 V 0.322465 -0.042690 Total kinetic energy from orbitals=-3.449013624991D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.260 -15.570 98.082 -20.920 3.371 65.966 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008063 -0.000000025 -0.000009753 2 6 -0.000011537 -0.000003209 0.000010519 3 1 0.000003539 0.000005041 0.000006861 4 6 -0.000011865 0.000025799 -0.000002098 5 6 0.000016168 -0.000002744 0.000000848 6 6 0.000003324 0.000006044 0.000001560 7 6 -0.000003211 -0.000033956 0.000018795 8 1 -0.000003461 0.000006213 -0.000001685 9 1 -0.000003485 -0.000000210 -0.000002187 10 1 -0.000001319 -0.000001291 -0.000000004 11 6 -0.000001081 -0.000000399 -0.000000481 12 1 0.000000307 0.000000097 -0.000000255 13 1 -0.000000032 0.000000186 -0.000000139 14 6 -0.000000252 0.000000718 -0.000002902 15 1 -0.000000044 -0.000000060 -0.000000267 16 1 0.000000060 -0.000000126 -0.000000188 17 8 -0.000003560 -0.000015856 0.000003734 18 8 0.000004740 0.000000812 0.000015287 19 16 0.000003645 0.000012968 -0.000037646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037646 RMS 0.000009701 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 6 0 1.103328 0.917469 0.376641 2 6 0 1.611364 -0.372341 -0.163857 3 1 0 -0.576485 1.762957 1.506073 4 6 0 -0.163380 0.824009 1.132410 5 6 0 0.713146 -1.542242 0.051264 6 6 0 -0.072979 -1.593026 1.205920 7 6 0 -0.519673 -0.377356 1.746915 8 1 0 0.921679 -2.445713 -0.525618 9 1 0 -0.450320 -2.538047 1.582922 10 1 0 -1.243905 -0.381903 2.564219 11 6 0 1.729181 2.089683 0.194806 12 1 0 2.652287 2.196701 -0.353864 13 1 0 1.366719 3.024691 0.593729 14 6 0 2.783172 -0.512704 -0.797303 15 1 0 3.473911 0.303141 -0.961065 16 1 0 3.137556 -1.453324 -1.194639 17 8 0 -0.586388 -0.844281 -1.136092 18 8 0 -2.706453 0.486468 -0.348097 19 16 0 -1.341647 0.376864 -0.765011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487901 0.000000 3 H 2.193681 3.483511 0.000000 4 C 1.477995 2.502255 1.091743 0.000000 5 C 2.511631 1.490550 3.834574 2.745236 0.000000 6 C 2.893784 2.490657 3.406792 2.419842 1.397785 7 C 2.487640 2.862235 2.154570 1.395650 2.398340 8 H 3.486842 2.214815 4.907665 3.823284 1.092035 9 H 3.976120 3.462956 4.303541 3.404221 2.165931 10 H 3.461700 3.949057 2.483052 2.161443 3.389894 11 C 1.341209 2.490800 2.672502 2.462279 3.774097 12 H 2.137603 2.778417 3.751329 3.467171 4.231322 13 H 2.134686 3.489071 2.490057 2.733931 4.645245 14 C 2.499084 1.339437 4.665991 3.767329 2.462727 15 H 2.790435 2.135627 4.962212 4.228928 3.471610 16 H 3.496808 2.135486 5.606462 4.636549 2.727260 17 O 2.871804 2.449097 3.711984 2.847495 1.893608 18 O 3.901979 4.406250 3.099054 2.961934 3.996099 19 S 2.752004 3.105313 2.768492 2.277818 2.927703 6 7 8 9 10 6 C 0.000000 7 C 1.403589 0.000000 8 H 2.171324 3.394114 0.000000 9 H 1.085165 2.168015 2.517310 0.000000 10 H 2.163992 1.092025 4.300717 2.498336 0.000000 11 C 4.222852 3.681395 4.662713 5.300281 4.534545 12 H 4.921588 4.593514 4.957470 5.982905 5.508604 13 H 4.875532 4.057368 5.601457 5.934997 4.722612 14 C 3.652068 4.171349 2.697312 4.496995 5.247313 15 H 4.568557 4.872879 3.776202 5.472095 5.929141 16 H 4.011202 4.815161 2.518440 4.665226 5.871470 17 O 2.511818 2.921335 2.282878 3.206306 3.786611 18 O 3.697897 3.149170 4.668249 4.238710 3.372640 19 S 3.061789 2.748501 3.625865 3.847591 3.415999 11 12 13 14 15 11 C 0.000000 12 H 1.079174 0.000000 13 H 1.079240 1.798940 0.000000 14 C 2.977851 2.748571 4.056411 0.000000 15 H 2.751700 2.151587 3.776834 1.081454 0.000000 16 H 4.057952 3.776912 5.136802 1.080847 1.803569 17 O 3.967529 4.510927 4.666459 3.402742 4.222942 18 O 4.747620 5.625036 4.890843 5.597867 6.213392 19 S 3.644857 4.408215 4.023979 4.219776 4.820112 16 17 18 19 16 H 0.000000 17 O 3.773873 0.000000 18 O 6.215455 2.624215 0.000000 19 S 4.857719 1.483008 1.431267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5652533 0.9462580 0.8608465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0990524170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.098294 0.005085 0.033905 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) = 0.604149828638E-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=2.70D-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 6 -0.000038593 0.000188997 -0.000084882 2 6 0.000033661 0.000194221 -0.000276258 3 1 -0.000053966 -0.000038832 -0.000067473 4 6 -0.001971733 0.000191730 -0.003534102 5 6 -0.003610643 0.002005999 -0.004337801 6 6 -0.000990659 0.000639401 0.000832339 7 6 -0.000077805 -0.001393576 0.000076166 8 1 -0.000142532 0.000029551 -0.000136359 9 1 0.000268846 0.000022105 0.000085161 10 1 0.000228086 0.000057672 0.000106798 11 6 0.000088810 0.000054706 0.000177548 12 1 0.000034256 0.000001580 0.000058805 13 1 -0.000006779 0.000009412 -0.000003103 14 6 0.000004025 -0.000189341 0.000227444 15 1 0.000044092 -0.000052564 0.000097569 16 1 -0.000027350 -0.000006731 -0.000016016 17 8 0.004083742 -0.002988155 0.003422132 18 8 0.000214284 -0.000489768 0.000290027 19 16 0.001920258 0.001763592 0.003082004 ------------------------------------------------------------------- Cartesian Forces: Max 0.004337801 RMS 0.001394331 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 = 0.000005729 at pt 43 Maximum DWI gradient std dev = 0.037885605 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.30314 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103216 0.918264 0.376407 2 6 0 1.611393 -0.371057 -0.165074 3 1 0 -0.580234 1.760498 1.501265 4 6 0 -0.173330 0.823627 1.115589 5 6 0 0.694665 -1.532596 0.031150 6 6 0 -0.076985 -1.590021 1.208709 7 6 0 -0.519756 -0.382697 1.746830 8 1 0 0.910812 -2.442092 -0.534797 9 1 0 -0.435966 -2.540144 1.589602 10 1 0 -1.233066 -0.378699 2.573486 11 6 0 1.729715 2.090039 0.195548 12 1 0 2.654244 2.196861 -0.350522 13 1 0 1.366235 3.025156 0.593199 14 6 0 2.783466 -0.513622 -0.796373 15 1 0 3.477144 0.300979 -0.955458 16 1 0 3.136118 -1.453879 -1.196138 17 8 0 -0.571769 -0.854548 -1.123190 18 8 0 -2.705901 0.484724 -0.346922 19 16 0 -1.337748 0.379698 -0.759567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487882 0.000000 3 H 2.192868 3.481874 0.000000 4 C 1.478146 2.500521 1.091808 0.000000 5 C 2.508552 1.492671 3.825059 2.735180 0.000000 6 C 2.894321 2.494749 3.400709 2.417364 1.409038 7 C 2.490903 2.863095 2.158065 1.404882 2.395965 8 H 3.487019 2.217362 4.902094 3.816288 1.092793 9 H 3.975111 3.460564 4.303967 3.407142 2.173075 10 H 3.459404 3.948508 2.480324 2.166585 3.392801 11 C 1.340995 2.490189 2.673828 2.464113 3.771185 12 H 2.137504 2.777793 3.752516 3.468490 4.230186 13 H 2.134285 3.488459 2.492526 2.736765 4.641122 14 C 2.499790 1.338887 4.665323 3.766493 2.467020 15 H 2.791135 2.134798 4.962660 4.229462 3.475281 16 H 3.497520 2.135505 5.605307 4.635036 2.733701 17 O 2.863080 2.432683 3.704902 2.826155 1.842852 18 O 3.901350 4.405049 3.092225 2.944097 3.971948 19 S 2.745687 3.100724 2.755322 2.251478 2.900484 6 7 8 9 10 6 C 0.000000 7 C 1.394006 0.000000 8 H 2.177517 3.390199 0.000000 9 H 1.084749 2.164790 2.517240 0.000000 10 H 2.160195 1.091873 4.302932 2.505043 0.000000 11 C 4.222972 3.685243 4.663069 5.298316 4.530709 12 H 4.922528 4.596442 4.959173 5.979355 5.504044 13 H 4.874586 4.062178 5.600945 5.934080 4.718487 14 C 3.655293 4.170887 2.700787 4.490480 5.244681 15 H 4.570703 4.872882 3.779875 5.464590 5.924650 16 H 4.015701 4.813928 2.523078 4.658337 5.869910 17 O 2.494691 2.909014 2.250455 3.196704 3.785387 18 O 3.692662 3.148880 4.656411 4.248830 3.382827 19 S 3.056702 2.744519 3.615113 3.854515 3.419849 11 12 13 14 15 11 C 0.000000 12 H 1.079054 0.000000 13 H 1.079207 1.798791 0.000000 14 C 2.978816 2.749945 4.057389 0.000000 15 H 2.753008 2.153480 3.778281 1.081699 0.000000 16 H 4.058831 3.778249 5.137700 1.080860 1.803816 17 O 3.963141 4.507247 4.664113 3.388309 4.213914 18 O 4.748263 5.626951 4.890798 5.597486 6.215635 19 S 3.639621 4.405156 4.017455 4.217082 4.819518 16 17 18 19 16 H 0.000000 17 O 3.756720 0.000000 18 O 6.213577 2.636430 0.000000 19 S 4.854696 1.497434 1.432881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705398 0.9498448 0.8624452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3840684450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000147 0.000001 0.000105 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) = 0.468429426741E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-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=7.88D-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 6 -0.000004710 0.000370451 -0.000112906 2 6 0.000098381 0.000512607 -0.000547285 3 1 -0.000143122 -0.000107831 -0.000187518 4 6 -0.004556212 0.000005011 -0.007839078 5 6 -0.008467753 0.004528154 -0.009505872 6 6 -0.001944216 0.001223850 0.001449567 7 6 -0.000181291 -0.002530113 0.000170132 8 1 -0.000368639 0.000124195 -0.000307157 9 1 0.000606249 -0.000018692 0.000233641 10 1 0.000488112 0.000136861 0.000312420 11 6 0.000212376 0.000142370 0.000362666 12 1 0.000080621 0.000003443 0.000125042 13 1 -0.000020366 0.000023495 -0.000019885 14 6 0.000100881 -0.000402005 0.000454981 15 1 0.000115023 -0.000097016 0.000212028 16 1 -0.000059813 -0.000015093 -0.000050955 17 8 0.009190286 -0.006727753 0.007694723 18 8 0.000349912 -0.001068049 0.000710193 19 16 0.004504281 0.003896113 0.006845264 ------------------------------------------------------------------- Cartesian Forces: Max 0.009505872 RMS 0.003117952 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 = 0.000004630 at pt 69 Maximum DWI gradient std dev = 0.012306191 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 = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.60626 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103269 0.918981 0.376271 2 6 0 1.611641 -0.369890 -0.166089 3 1 0 -0.583740 1.758036 1.496715 4 6 0 -0.183148 0.823372 1.098843 5 6 0 0.676310 -1.522848 0.010937 6 6 0 -0.081040 -1.587192 1.211678 7 6 0 -0.519998 -0.388033 1.747075 8 1 0 0.901532 -2.438925 -0.542553 9 1 0 -0.420840 -2.542297 1.596406 10 1 0 -1.221653 -0.375171 2.583161 11 6 0 1.730201 2.090371 0.196273 12 1 0 2.656113 2.196991 -0.347366 13 1 0 1.365696 3.025648 0.592578 14 6 0 2.783784 -0.514468 -0.795473 15 1 0 3.480221 0.298885 -0.950283 16 1 0 3.134739 -1.454373 -1.197568 17 8 0 -0.556986 -0.865507 -1.110983 18 8 0 -2.705509 0.483047 -0.345702 19 16 0 -1.334097 0.382879 -0.754128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487880 0.000000 3 H 2.192124 3.480329 0.000000 4 C 1.478554 2.499039 1.091959 0.000000 5 C 2.505653 1.495157 3.815687 2.725244 0.000000 6 C 2.895064 2.499047 3.394777 2.415362 1.421091 7 C 2.494471 2.864334 2.161564 1.414628 2.394396 8 H 3.487187 2.219659 4.896850 3.809632 1.093743 9 H 3.973925 3.457849 4.304572 3.410541 2.180992 10 H 3.456942 3.947905 2.477472 2.172140 3.396433 11 C 1.340745 2.489628 2.675055 2.465933 3.768341 12 H 2.137355 2.777169 3.753661 3.469836 4.229091 13 H 2.133940 3.487943 2.494916 2.739570 4.637066 14 C 2.500378 1.338262 4.664613 3.765758 2.471553 15 H 2.791804 2.133966 4.963134 4.230163 3.479163 16 H 3.498093 2.135388 5.604090 4.633574 2.740264 17 O 2.855306 2.416900 3.699161 2.806314 1.792156 18 O 3.901035 4.404265 3.085774 2.926574 3.948102 19 S 2.739700 3.096744 2.742332 2.225358 2.873823 6 7 8 9 10 6 C 0.000000 7 C 1.384672 0.000000 8 H 2.183627 3.386636 0.000000 9 H 1.084299 2.161801 2.516844 0.000000 10 H 2.156608 1.091570 4.305471 2.512254 0.000000 11 C 4.223283 3.689291 4.663377 5.296127 4.526541 12 H 4.923685 4.599643 4.960683 5.975512 5.499189 13 H 4.873872 4.067176 5.600494 5.933076 4.714060 14 C 3.658771 4.170792 2.703770 4.483613 5.241954 15 H 4.573177 4.873330 3.783052 5.456759 5.920067 16 H 4.020366 4.813014 2.526974 4.651023 5.868282 17 O 2.478328 2.897904 2.219466 3.187494 3.785355 18 O 3.687705 3.148802 4.646227 4.259601 3.393612 19 S 3.052168 2.740999 3.606297 3.862085 3.424146 11 12 13 14 15 11 C 0.000000 12 H 1.078993 0.000000 13 H 1.079196 1.798706 0.000000 14 C 2.979729 2.751202 4.058334 0.000000 15 H 2.754376 2.155335 3.779798 1.081912 0.000000 16 H 4.059647 3.779470 5.138553 1.080867 1.804002 17 O 3.959465 4.504000 4.662609 3.373947 4.204839 18 O 4.748974 5.628908 4.890798 5.597291 6.217933 19 S 3.634379 4.402071 4.010826 4.214722 4.819044 16 17 18 19 16 H 0.000000 17 O 3.739398 0.000000 18 O 6.211906 2.649606 0.000000 19 S 4.852075 1.513181 1.434440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5753639 0.9532040 0.8638748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6473283974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\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) = 0.223470654225E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-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=7.35D-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 6 0.000104187 0.000521141 -0.000127684 2 6 0.000246694 0.000801295 -0.000715956 3 1 -0.000225679 -0.000165669 -0.000291861 4 6 -0.007314181 -0.000200207 -0.012363981 5 6 -0.013586454 0.007241645 -0.014898942 6 6 -0.002886266 0.001751774 0.002074649 7 6 -0.000347410 -0.003657254 0.000416998 8 1 -0.000533023 0.000200865 -0.000427460 9 1 0.000997352 -0.000071372 0.000393787 10 1 0.000786177 0.000235804 0.000560990 11 6 0.000321223 0.000227976 0.000563779 12 1 0.000126262 0.000003902 0.000194150 13 1 -0.000037620 0.000039058 -0.000041952 14 6 0.000227549 -0.000601726 0.000687732 15 1 0.000182619 -0.000145953 0.000318310 16 1 -0.000091782 -0.000022415 -0.000084807 17 8 0.014599605 -0.011164274 0.011715126 18 8 0.000389882 -0.001669319 0.001233459 19 16 0.007040865 0.006674728 0.010793662 ------------------------------------------------------------------- Cartesian Forces: Max 0.014898942 RMS 0.004939692 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 = 0.000002557 at pt 17 Maximum DWI gradient std dev = 0.006572158 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.90941 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103428 0.919638 0.376123 2 6 0 1.612004 -0.368803 -0.166968 3 1 0 -0.587366 1.755570 1.492018 4 6 0 -0.193061 0.823069 1.082108 5 6 0 0.657945 -1.513028 -0.009176 6 6 0 -0.084934 -1.584652 1.214521 7 6 0 -0.520384 -0.393053 1.747611 8 1 0 0.893411 -2.435928 -0.549241 9 1 0 -0.404833 -2.544474 1.603241 10 1 0 -1.209490 -0.371296 2.593318 11 6 0 1.730632 2.090692 0.197037 12 1 0 2.658036 2.197046 -0.344139 13 1 0 1.365053 3.026210 0.591813 14 6 0 2.784123 -0.515281 -0.794549 15 1 0 3.483278 0.296718 -0.945271 16 1 0 3.133311 -1.454832 -1.198984 17 8 0 -0.542212 -0.877052 -1.099349 18 8 0 -2.705183 0.481347 -0.344397 19 16 0 -1.330525 0.386387 -0.748655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487843 0.000000 3 H 2.191526 3.478854 0.000000 4 C 1.479400 2.497801 1.092274 0.000000 5 C 2.502953 1.498124 3.806326 2.715227 0.000000 6 C 2.895959 2.503277 3.389178 2.413782 1.433329 7 C 2.498179 2.865882 2.164808 1.424425 2.393555 8 H 3.487152 2.221602 4.891635 3.802996 1.094924 9 H 3.972498 3.454680 4.305354 3.414201 2.189353 10 H 3.454280 3.947153 2.474563 2.177933 3.400565 11 C 1.340457 2.489114 2.676265 2.467958 3.765631 12 H 2.137138 2.776537 3.754864 3.471419 4.228146 13 H 2.133686 3.487527 2.497365 2.742615 4.633127 14 C 2.500840 1.337601 4.663913 3.765189 2.476478 15 H 2.792454 2.133153 4.963745 4.231168 3.483384 16 H 3.498499 2.135156 5.602821 4.632166 2.747083 17 O 2.848376 2.401728 3.694309 2.787664 1.741643 18 O 3.900868 4.403673 3.079158 2.909029 3.924352 19 S 2.733790 3.093081 2.729022 2.199138 2.847564 6 7 8 9 10 6 C 0.000000 7 C 1.376122 0.000000 8 H 2.189221 3.383443 0.000000 9 H 1.083835 2.159354 2.516028 0.000000 10 H 2.153588 1.091128 4.308199 2.520006 0.000000 11 C 4.223707 3.693283 4.663492 5.293618 4.521932 12 H 4.924890 4.602867 4.961897 5.971220 5.493887 13 H 4.873425 4.072112 5.599946 5.931948 4.709283 14 C 3.662158 4.171005 2.706262 4.476211 5.239019 15 H 4.575630 4.874086 3.785711 5.448367 5.915229 16 H 4.024793 4.812410 2.530191 4.643086 5.866475 17 O 2.462478 2.887891 2.189458 3.178547 3.786402 18 O 3.682972 3.148718 4.637061 4.270890 3.405036 19 S 3.048041 2.737736 3.598767 3.870177 3.428923 11 12 13 14 15 11 C 0.000000 12 H 1.079009 0.000000 13 H 1.079208 1.798700 0.000000 14 C 2.980634 2.752360 4.059299 0.000000 15 H 2.755899 2.157227 3.781485 1.082071 0.000000 16 H 4.060434 3.780590 5.139399 1.080859 1.804100 17 O 3.956507 4.501334 4.661882 3.359805 4.195957 18 O 4.749695 5.630963 4.890771 5.597177 6.220305 19 S 3.629004 4.398947 4.003955 4.212534 4.818651 16 17 18 19 16 H 0.000000 17 O 3.721993 0.000000 18 O 6.210243 2.663389 0.000000 19 S 4.849610 1.529935 1.436011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5798495 0.9564211 0.8651833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8973290190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\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) = -0.126142806408E-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=5.99D-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=5.19D-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 6 0.000203225 0.000623792 -0.000212361 2 6 0.000371747 0.001017398 -0.000833924 3 1 -0.000321543 -0.000215651 -0.000415685 4 6 -0.009858042 -0.000446004 -0.016368610 5 6 -0.018004648 0.009590991 -0.019425320 6 6 -0.003555953 0.002035916 0.002452971 7 6 -0.000556946 -0.004369305 0.000753258 8 1 -0.000628754 0.000262205 -0.000493707 9 1 0.001387560 -0.000114096 0.000528870 10 1 0.001087779 0.000342640 0.000802939 11 6 0.000383590 0.000305225 0.000800762 12 1 0.000173187 -0.000001155 0.000274246 13 1 -0.000059647 0.000055855 -0.000069682 14 6 0.000347443 -0.000788483 0.000940861 15 1 0.000248747 -0.000198410 0.000417867 16 1 -0.000126810 -0.000030399 -0.000115093 17 8 0.019132712 -0.015401381 0.014759154 18 8 0.000448942 -0.002291363 0.001752485 19 16 0.009327411 0.009622224 0.014450969 ------------------------------------------------------------------- Cartesian Forces: Max 0.019425320 RMS 0.006529409 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 = 0.000006723 at pt 27 Maximum DWI gradient std dev = 0.005464107 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.21257 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103620 0.920246 0.375865 2 6 0 1.612381 -0.367771 -0.167787 3 1 0 -0.591497 1.753084 1.486667 4 6 0 -0.203260 0.822589 1.065236 5 6 0 0.639554 -1.503202 -0.029006 6 6 0 -0.088533 -1.582444 1.217030 7 6 0 -0.520892 -0.397547 1.748366 8 1 0 0.886178 -2.432942 -0.555098 9 1 0 -0.387759 -2.546622 1.610057 10 1 0 -1.196383 -0.366985 2.604001 11 6 0 1.731006 2.091011 0.197903 12 1 0 2.660143 2.196990 -0.340555 13 1 0 1.364255 3.026867 0.590865 14 6 0 2.784486 -0.516108 -0.793545 15 1 0 3.486465 0.294344 -0.940133 16 1 0 3.131736 -1.455295 -1.200430 17 8 0 -0.527633 -0.889092 -1.088272 18 8 0 -2.704842 0.479524 -0.343002 19 16 0 -1.326892 0.390235 -0.743039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487744 0.000000 3 H 2.191101 3.477402 0.000000 4 C 1.480779 2.496769 1.092773 0.000000 5 C 2.500476 1.501618 3.796861 2.704997 0.000000 6 C 2.896937 2.507241 3.383995 2.412548 1.445336 7 C 2.501874 2.867644 2.167645 1.433976 2.393358 8 H 3.486810 2.223131 4.886220 3.796162 1.096364 9 H 3.970720 3.450896 4.306299 3.417961 2.197868 10 H 3.451314 3.946133 2.471642 2.183845 3.405052 11 C 1.340139 2.488656 2.677522 2.470333 3.763127 12 H 2.136843 2.775906 3.756189 3.473371 4.227442 13 H 2.133543 3.487218 2.499989 2.746082 4.629358 14 C 2.501188 1.336939 4.663245 3.764811 2.481856 15 H 2.793126 2.132395 4.964580 4.232567 3.488013 16 H 3.498736 2.134830 5.601486 4.630788 2.754179 17 O 2.842251 2.387201 3.689917 2.769959 1.691597 18 O 3.900691 4.403070 3.071786 2.891149 3.900613 19 S 2.727682 3.089468 2.714729 2.172404 2.821676 6 7 8 9 10 6 C 0.000000 7 C 1.368661 0.000000 8 H 2.194049 3.380626 0.000000 9 H 1.083349 2.157633 2.514704 0.000000 10 H 2.151362 1.090566 4.311050 2.528362 0.000000 11 C 4.224170 3.697012 4.663357 5.290651 4.516708 12 H 4.925994 4.605887 4.962787 5.966276 5.487911 13 H 4.873235 4.076787 5.599224 5.930606 4.704021 14 C 3.665205 4.171437 2.708262 4.468045 5.235730 15 H 4.577806 4.875003 3.787854 5.439134 5.909933 16 H 4.028699 4.812060 2.532742 4.634294 5.864361 17 O 2.447032 2.878920 2.160233 3.169850 3.788496 18 O 3.678381 3.148446 4.628485 4.282625 3.417141 19 S 3.044153 2.734472 3.592120 3.878680 3.434107 11 12 13 14 15 11 C 0.000000 12 H 1.079104 0.000000 13 H 1.079237 1.798768 0.000000 14 C 2.981586 2.753464 4.060335 0.000000 15 H 2.757675 2.159251 3.783439 1.082172 0.000000 16 H 4.061239 3.781662 5.140282 1.080838 1.804113 17 O 3.954328 4.499434 4.661918 3.346059 4.187536 18 O 4.750391 5.633184 4.890666 5.597052 6.222793 19 S 3.623362 4.395772 3.996674 4.210396 4.818345 16 17 18 19 16 H 0.000000 17 O 3.704612 0.000000 18 O 6.208410 2.677457 0.000000 19 S 4.847118 1.547475 1.437619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5841158 0.9595736 0.8664072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1409288009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\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) = -0.556932916970E-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 6 0.000217116 0.000672596 -0.000411685 2 6 0.000387007 0.001144480 -0.000929662 3 1 -0.000437500 -0.000250999 -0.000567709 4 6 -0.011903736 -0.000784609 -0.019327717 5 6 -0.020899799 0.011091834 -0.022145765 6 6 -0.003772025 0.002043493 0.002420154 7 6 -0.000743773 -0.004452784 0.001049440 8 1 -0.000657112 0.000306096 -0.000508766 9 1 0.001722289 -0.000133163 0.000615242 10 1 0.001357314 0.000444483 0.000996375 11 6 0.000385680 0.000364863 0.001078873 12 1 0.000221482 -0.000012784 0.000369520 13 1 -0.000086363 0.000072249 -0.000100839 14 6 0.000441160 -0.000966821 0.001213363 15 1 0.000311063 -0.000253159 0.000511706 16 1 -0.000164356 -0.000039921 -0.000139850 17 8 0.021757085 -0.018582457 0.016268452 18 8 0.000598727 -0.002929779 0.002188860 19 16 0.011265740 0.012266380 0.017420008 ------------------------------------------------------------------- Cartesian Forces: Max 0.022145765 RMS 0.007614934 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 = 0.000009391 at pt 28 Maximum DWI gradient std dev = 0.004710517 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.51574 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103754 0.920820 0.375406 2 6 0 1.612681 -0.366773 -0.168609 3 1 0 -0.596509 1.750556 1.480161 4 6 0 -0.213964 0.821832 1.047972 5 6 0 0.621256 -1.493486 -0.048346 6 6 0 -0.091760 -1.580542 1.219095 7 6 0 -0.521483 -0.401412 1.749250 8 1 0 0.879679 -2.429908 -0.560287 9 1 0 -0.369368 -2.548662 1.616856 10 1 0 -1.182052 -0.362117 2.615273 11 6 0 1.731315 2.091334 0.198943 12 1 0 2.662568 2.196790 -0.336281 13 1 0 1.363233 3.027636 0.589699 14 6 0 2.784873 -0.517005 -0.792395 15 1 0 3.489935 0.291625 -0.934567 16 1 0 3.129924 -1.455811 -1.201943 17 8 0 -0.513513 -0.901552 -1.077839 18 8 0 -2.704397 0.477462 -0.341498 19 16 0 -1.323051 0.394478 -0.737147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487566 0.000000 3 H 2.190854 3.475924 0.000000 4 C 1.482743 2.495894 1.093461 0.000000 5 C 2.498248 1.505613 3.787228 2.694477 0.000000 6 C 2.897910 2.510792 3.379223 2.411560 1.456838 7 C 2.505422 2.869501 2.170024 1.443151 2.393706 8 H 3.486131 2.224237 4.880455 3.788980 1.098067 9 H 3.968450 3.446309 4.307384 3.421697 2.206271 10 H 3.447875 3.944687 2.468751 2.189831 3.409807 11 C 1.339804 2.488264 2.678883 2.473175 3.760893 12 H 2.136468 2.775289 3.757681 3.475788 4.227055 13 H 2.133524 3.487014 2.502887 2.750116 4.625816 14 C 2.501451 1.336306 4.662627 3.764633 2.487642 15 H 2.793881 2.131727 4.965724 4.234436 3.493039 16 H 3.498824 2.134434 5.600069 4.629402 2.761452 17 O 2.836990 2.373477 3.685638 2.752972 1.642541 18 O 3.900325 4.402248 3.063070 2.872538 3.876924 19 S 2.721065 3.085654 2.698752 2.144611 2.796280 6 7 8 9 10 6 C 0.000000 7 C 1.362378 0.000000 8 H 2.198026 3.378167 0.000000 9 H 1.082837 2.156699 2.512802 0.000000 10 H 2.150026 1.089904 4.314009 2.537375 0.000000 11 C 4.224569 3.700315 4.662976 5.287051 4.510629 12 H 4.926840 4.608500 4.963386 5.960428 5.480947 13 H 4.873238 4.081064 5.598310 5.928917 4.698069 14 C 3.667727 4.171967 2.709767 4.458852 5.231891 15 H 4.579498 4.875925 3.789493 5.428739 5.903914 16 H 4.031901 4.811867 2.534598 4.624391 5.861778 17 O 2.432038 2.870999 2.131834 3.161507 3.791702 18 O 3.673787 3.147818 4.620203 4.294757 3.430003 19 S 3.040339 2.730956 3.586147 3.887533 3.439627 11 12 13 14 15 11 C 0.000000 12 H 1.079268 0.000000 13 H 1.079275 1.798893 0.000000 14 C 2.982645 2.754574 4.061492 0.000000 15 H 2.759809 2.161512 3.785763 1.082223 0.000000 16 H 4.062121 3.782762 5.141252 1.080809 1.804060 17 O 3.953074 4.498569 4.662765 3.332973 4.179928 18 O 4.751021 5.635639 4.890412 5.596817 6.225433 19 S 3.617283 4.392514 3.988754 4.208193 4.818130 16 17 18 19 16 H 0.000000 17 O 3.687443 0.000000 18 O 6.206224 2.691440 0.000000 19 S 4.844439 1.565604 1.439285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5882685 0.9627340 0.8675771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3833523523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\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) = -0.103230636897E-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 6 0.000085592 0.000673669 -0.000723388 2 6 0.000261418 0.001183391 -0.001010715 3 1 -0.000566648 -0.000267942 -0.000738503 4 6 -0.013271825 -0.001204206 -0.021015509 5 6 -0.021688565 0.011417839 -0.022553650 6 6 -0.003514400 0.001859982 0.002019631 7 6 -0.000839100 -0.003950822 0.001187703 8 1 -0.000619987 0.000323245 -0.000476210 9 1 0.001960312 -0.000120940 0.000646384 10 1 0.001567780 0.000531034 0.001111262 11 6 0.000325900 0.000396328 0.001392709 12 1 0.000268896 -0.000029504 0.000479854 13 1 -0.000116927 0.000085680 -0.000131039 14 6 0.000498147 -0.001140883 0.001496079 15 1 0.000364678 -0.000306693 0.000597272 16 1 -0.000200745 -0.000051595 -0.000155840 17 8 0.021844694 -0.020154129 0.015914170 18 8 0.000872026 -0.003575845 0.002503522 19 16 0.012768753 0.014331391 0.019456268 ------------------------------------------------------------------- Cartesian Forces: Max 0.022553650 RMS 0.008046006 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 = 0.000010596 at pt 19 Maximum DWI gradient std dev = 0.004271731 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 1.81888 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103708 0.921378 0.374641 2 6 0 1.612820 -0.365787 -0.169488 3 1 0 -0.602813 1.747958 1.471953 4 6 0 -0.225449 0.820705 1.029932 5 6 0 0.603350 -1.484082 -0.066917 6 6 0 -0.094550 -1.578869 1.220683 7 6 0 -0.522100 -0.404609 1.750156 8 1 0 0.873905 -2.426874 -0.564869 9 1 0 -0.349310 -2.550485 1.623724 10 1 0 -1.166094 -0.356511 2.627219 11 6 0 1.731543 2.091663 0.200258 12 1 0 2.665471 2.196406 -0.330876 13 1 0 1.361886 3.028530 0.588268 14 6 0 2.785289 -0.518040 -0.791010 15 1 0 3.493849 0.288398 -0.928242 16 1 0 3.127778 -1.456449 -1.203541 17 8 0 -0.500263 -0.914372 -1.068288 18 8 0 -2.703742 0.475002 -0.339843 19 16 0 -1.318833 0.399246 -0.730808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487302 0.000000 3 H 2.190786 3.474375 0.000000 4 C 1.485329 2.495117 1.094342 0.000000 5 C 2.496312 1.510011 3.777438 2.683660 0.000000 6 C 2.898767 2.513813 3.374796 2.410700 1.467639 7 C 2.508692 2.871311 2.171971 1.451936 2.394506 8 H 3.485152 2.224950 4.874276 3.781368 1.100006 9 H 3.965514 3.440707 4.308586 3.425325 2.214281 10 H 3.443706 3.942591 2.465911 2.195900 3.414780 11 C 1.339460 2.487945 2.680403 2.476593 3.759010 12 H 2.136013 2.774699 3.759385 3.478760 4.227057 13 H 2.133631 3.486912 2.506154 2.754849 4.622588 14 C 2.501676 1.335722 4.662080 3.764654 2.493673 15 H 2.794806 2.131182 4.967283 4.236860 3.498364 16 H 3.498797 2.133988 5.598554 4.627955 2.768648 17 O 2.832798 2.360912 3.681214 2.736520 1.595392 18 O 3.899540 4.400984 3.052364 2.852671 3.853487 19 S 2.713548 3.081387 2.680273 2.115023 2.771726 6 7 8 9 10 6 C 0.000000 7 C 1.357214 0.000000 8 H 2.201185 3.376053 0.000000 9 H 1.082304 2.156531 2.510274 0.000000 10 H 2.149583 1.089165 4.317109 2.547088 0.000000 11 C 4.224771 3.703035 4.662418 5.282588 4.503332 12 H 4.927246 4.610486 4.963787 5.953347 5.472532 13 H 4.873324 4.084829 5.597257 5.926700 4.691110 14 C 3.669570 4.172436 2.710752 4.448312 5.227218 15 H 4.580521 4.876672 3.790626 5.416794 5.896803 16 H 4.034259 4.811685 2.535660 4.613077 5.858492 17 O 2.417757 2.864256 2.104622 3.153820 3.796223 18 O 3.668993 3.146645 4.612059 4.307263 3.443724 19 S 3.036466 2.726931 3.580865 3.896756 3.445410 11 12 13 14 15 11 C 0.000000 12 H 1.079489 0.000000 13 H 1.079314 1.799052 0.000000 14 C 2.983881 2.755776 4.062837 0.000000 15 H 2.762427 2.164152 3.788587 1.082235 0.000000 16 H 4.063154 3.783995 5.142372 1.080782 1.803964 17 O 3.953025 4.499176 4.664574 3.320966 4.173632 18 O 4.751532 5.638418 4.889911 5.596351 6.228256 19 S 3.610533 4.389124 3.979868 4.205812 4.818006 16 17 18 19 16 H 0.000000 17 O 3.670807 0.000000 18 O 6.203475 2.704868 0.000000 19 S 4.841428 1.584153 1.441030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5923899 0.9659729 0.8687170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6274577268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\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) = -0.151019670131E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-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 6 -0.000223572 0.000638913 -0.001122555 2 6 0.000013542 0.001142859 -0.001070887 3 1 -0.000692763 -0.000264506 -0.000904535 4 6 -0.013851542 -0.001634672 -0.021390201 5 6 -0.020091313 0.010420862 -0.020569082 6 6 -0.002856853 0.001599788 0.001428908 7 6 -0.000795375 -0.003042246 0.001096777 8 1 -0.000520369 0.000302199 -0.000400276 9 1 0.002071719 -0.000074736 0.000629678 10 1 0.001697874 0.000594462 0.001128331 11 6 0.000207178 0.000388729 0.001732983 12 1 0.000311319 -0.000048741 0.000601479 13 1 -0.000150177 0.000093253 -0.000154936 14 6 0.000515300 -0.001308450 0.001776352 15 1 0.000402732 -0.000353922 0.000667128 16 1 -0.000230147 -0.000065654 -0.000157920 17 8 0.019199779 -0.019886180 0.013620257 18 8 0.001263587 -0.004216655 0.002691967 19 16 0.013729081 0.015714698 0.020396530 ------------------------------------------------------------------- Cartesian Forces: Max 0.021390201 RMS 0.007795506 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= -0.0014252905 Current lowest Hessian eigenvalue = 0.0001626435 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010718 at pt 19 Maximum DWI gradient std dev = 0.004576159 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 = 0.30308 NET REACTION COORDINATE UP TO THIS POINT = 2.12196 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103295 0.921941 0.373412 2 6 0 1.612702 -0.364796 -0.170485 3 1 0 -0.610924 1.745266 1.461382 4 6 0 -0.238063 0.819113 1.010606 5 6 0 0.586412 -1.475364 -0.084266 6 6 0 -0.096800 -1.577315 1.221823 7 6 0 -0.522660 -0.407095 1.750942 8 1 0 0.869027 -2.424028 -0.568780 9 1 0 -0.327150 -2.551917 1.630872 10 1 0 -1.147964 -0.349890 2.639908 11 6 0 1.731653 2.091988 0.202008 12 1 0 2.669078 2.195781 -0.323670 13 1 0 1.360041 3.029560 0.586526 14 6 0 2.785740 -0.519311 -0.789256 15 1 0 3.498399 0.284446 -0.920757 16 1 0 3.125198 -1.457307 -1.205186 17 8 0 -0.488569 -0.927483 -1.060094 18 8 0 -2.702732 0.471895 -0.337954 19 16 0 -1.314031 0.404777 -0.723814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486947 0.000000 3 H 2.190911 3.472731 0.000000 4 C 1.488567 2.494383 1.095438 0.000000 5 C 2.494737 1.514618 3.767638 2.672663 0.000000 6 C 2.899365 2.516172 3.370646 2.409862 1.477511 7 C 2.511505 2.872880 2.173544 1.460369 2.395668 8 H 3.483980 2.225338 4.867733 3.773336 1.102084 9 H 3.961700 3.433862 4.309876 3.428776 2.221544 10 H 3.438420 3.939519 2.463131 2.202071 3.419923 11 C 1.339112 2.487707 2.682145 2.480690 3.757597 12 H 2.135478 2.774157 3.761354 3.482381 4.227543 13 H 2.133868 3.486912 2.509878 2.760409 4.619828 14 C 2.501924 1.335205 4.661653 3.764873 2.499620 15 H 2.796032 2.130792 4.969418 4.239950 3.503758 16 H 3.498697 2.133502 5.596933 4.626375 2.775289 17 O 2.830077 2.350183 3.676465 2.720504 1.551773 18 O 3.898003 4.398985 3.038873 2.830860 3.830750 19 S 2.704595 3.076392 2.658261 2.082689 2.748752 6 7 8 9 10 6 C 0.000000 7 C 1.353048 0.000000 8 H 2.203634 3.374303 0.000000 9 H 1.081772 2.157058 2.507123 0.000000 10 H 2.149996 1.088366 4.320414 2.557501 0.000000 11 C 4.224577 3.704934 4.661828 5.276947 4.494254 12 H 4.926955 4.611526 4.964161 5.944599 5.461964 13 H 4.873324 4.087912 5.596200 5.923694 4.682644 14 C 3.670539 4.172614 2.711153 4.436056 5.221293 15 H 4.580640 4.876998 3.791215 5.402831 5.888073 16 H 4.035598 4.811289 2.535719 4.600012 5.854147 17 O 2.404768 2.859001 2.079448 3.147402 3.802424 18 O 3.663748 3.144650 4.604033 4.320082 3.458367 19 S 3.032466 2.722099 3.576579 3.906472 3.451338 11 12 13 14 15 11 C 0.000000 12 H 1.079758 0.000000 13 H 1.079348 1.799229 0.000000 14 C 2.985395 2.757191 4.064466 0.000000 15 H 2.765719 2.167369 3.792114 1.082219 0.000000 16 H 4.064438 3.785521 5.143733 1.080771 1.803852 17 O 3.954679 4.501980 4.667644 3.310749 4.169424 18 O 4.751845 5.641660 4.889012 5.595489 6.231278 19 S 3.602779 4.385541 3.969526 4.203136 4.817961 16 17 18 19 16 H 0.000000 17 O 3.655281 0.000000 18 O 6.199894 2.717032 0.000000 19 S 4.837958 1.602931 1.442873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5965279 0.9693621 0.8698432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8727001584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\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) = -0.195057411443E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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=1.31D-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=8.52D-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 6 -0.000707123 0.000580375 -0.001577258 2 6 -0.000309853 0.001028110 -0.001100858 3 1 -0.000791291 -0.000239224 -0.001030214 4 6 -0.013543819 -0.001967178 -0.020443524 5 6 -0.016260487 0.008184795 -0.016538112 6 6 -0.001893599 0.001345925 0.000861839 7 6 -0.000592457 -0.001926697 0.000756617 8 1 -0.000368234 0.000237346 -0.000288868 9 1 0.002032473 0.000003863 0.000580692 10 1 0.001725514 0.000627616 0.001034361 11 6 0.000033300 0.000332449 0.002087892 12 1 0.000342318 -0.000067460 0.000726997 13 1 -0.000184253 0.000091935 -0.000166212 14 6 0.000496884 -0.001457004 0.002038553 15 1 0.000416619 -0.000388087 0.000708638 16 1 -0.000244693 -0.000082023 -0.000138549 17 8 0.014117852 -0.017856553 0.009659054 18 8 0.001732991 -0.004831958 0.002769730 19 16 0.013997858 0.016383769 0.020059221 ------------------------------------------------------------------- Cartesian Forces: Max 0.020443524 RMS 0.006961548 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 = 0.000009798 at pt 29 Maximum DWI gradient std dev = 0.005445970 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 = 0.30291 NET REACTION COORDINATE UP TO THIS POINT = 2.42487 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102215 0.922533 0.371452 2 6 0 1.612190 -0.363800 -0.171677 3 1 0 -0.621412 1.742507 1.447751 4 6 0 -0.252108 0.816984 0.989533 5 6 0 0.571433 -1.467983 -0.099626 6 6 0 -0.098258 -1.575753 1.222613 7 6 0 -0.523014 -0.408754 1.751372 8 1 0 0.865430 -2.421734 -0.571798 9 1 0 -0.302600 -2.552642 1.638677 10 1 0 -1.127160 -0.341889 2.653180 11 6 0 1.731563 2.092280 0.204462 12 1 0 2.673693 2.194834 -0.313630 13 1 0 1.357415 3.030715 0.584467 14 6 0 2.786240 -0.520951 -0.786920 15 1 0 3.503766 0.279495 -0.911663 16 1 0 3.122115 -1.458553 -1.206686 17 8 0 -0.479587 -0.940723 -1.054062 18 8 0 -2.701156 0.467745 -0.335695 19 16 0 -1.308416 0.411426 -0.715992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486511 0.000000 3 H 2.191270 3.471030 0.000000 4 C 1.492432 2.493645 1.096787 0.000000 5 C 2.493635 1.519075 3.758258 2.661872 0.000000 6 C 2.899490 2.517640 3.366782 2.408980 1.486074 7 C 2.513538 2.873888 2.174809 1.468409 2.397076 8 H 3.482802 2.225499 4.861088 3.765095 1.104093 9 H 3.956792 3.425614 4.311194 3.431955 2.227580 10 H 3.431495 3.935014 2.460396 2.208263 3.425091 11 C 1.338758 2.487581 2.684138 2.485491 3.756840 12 H 2.134861 2.773724 3.763612 3.486691 4.228656 13 H 2.134229 3.487032 2.514059 2.766811 4.617796 14 C 2.502282 1.334771 4.661447 3.765291 2.504918 15 H 2.797737 2.130603 4.972357 4.243823 3.508798 16 H 3.498583 2.132979 5.595249 4.624589 2.780585 17 O 2.829471 2.342429 3.671362 2.705099 1.514461 18 O 3.895191 4.395830 3.021760 2.806427 3.809541 19 S 2.693494 3.070374 2.631641 2.046724 2.728721 6 7 8 9 10 6 C 0.000000 7 C 1.349773 0.000000 8 H 2.205514 3.372978 0.000000 9 H 1.081285 2.158132 2.503523 0.000000 10 H 2.151181 1.087530 4.323963 2.568374 0.000000 11 C 4.223665 3.705566 4.661448 5.269733 4.482599 12 H 4.925554 4.611056 4.964793 5.933662 5.448248 13 H 4.872962 4.089942 5.595373 5.919533 4.671953 14 C 3.670308 4.172131 2.710861 4.421789 5.213545 15 H 4.579483 4.876515 3.791170 5.386432 5.877049 16 H 4.035596 4.810317 2.534449 4.584953 5.848234 17 O 2.394143 2.855755 2.057922 3.143318 3.810721 18 O 3.657770 3.141401 4.596234 4.332891 3.473664 19 S 3.028457 2.716144 3.573961 3.916864 3.457117 11 12 13 14 15 11 C 0.000000 12 H 1.080068 0.000000 13 H 1.079375 1.799407 0.000000 14 C 2.987334 2.759014 4.066519 0.000000 15 H 2.769952 2.171449 3.796636 1.082182 0.000000 16 H 4.066127 3.787594 5.145476 1.080792 1.803748 17 O 3.958809 4.508118 4.672437 3.303513 4.168490 18 O 4.751829 5.645558 4.887485 5.593982 6.234440 19 S 3.593603 4.381739 3.957085 4.200068 4.817966 16 17 18 19 16 H 0.000000 17 O 3.641936 0.000000 18 O 6.195137 2.726756 0.000000 19 S 4.833964 1.621590 1.444825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6006564 0.9729631 0.8709642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1130329214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\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) = -0.232407675273E-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=4.14D-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 6 -0.001301050 0.000506712 -0.002041097 2 6 -0.000654111 0.000832778 -0.001103126 3 1 -0.000826877 -0.000190409 -0.001065611 4 6 -0.012234121 -0.002057119 -0.018130214 5 6 -0.011071029 0.005184177 -0.011405224 6 6 -0.000724929 0.001139912 0.000497553 7 6 -0.000240938 -0.000791057 0.000208521 8 1 -0.000194129 0.000140175 -0.000161774 9 1 0.001828528 0.000105371 0.000517536 10 1 0.001624701 0.000621799 0.000825508 11 6 -0.000185174 0.000225102 0.002434953 12 1 0.000351452 -0.000081600 0.000841678 13 1 -0.000215099 0.000078744 -0.000156353 14 6 0.000452677 -0.001562090 0.002261511 15 1 0.000396543 -0.000400253 0.000705694 16 1 -0.000234329 -0.000100085 -0.000088298 17 8 0.007646445 -0.014535870 0.004910385 18 8 0.002199141 -0.005384388 0.002757644 19 16 0.013382300 0.016268100 0.018190714 ------------------------------------------------------------------- Cartesian Forces: Max 0.018190714 RMS 0.005785911 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 = 0.000007797 at pt 33 Maximum DWI gradient std dev = 0.006710013 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 = 0.30253 NET REACTION COORDINATE UP TO THIS POINT = 2.72740 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100057 0.923166 0.368383 2 6 0 1.611079 -0.362869 -0.173184 3 1 0 -0.634405 1.739891 1.430999 4 6 0 -0.267365 0.814436 0.966980 5 6 0 0.559651 -1.462801 -0.112054 6 6 0 -0.098416 -1.574040 1.223255 7 6 0 -0.522900 -0.409349 1.751089 8 1 0 0.863518 -2.420492 -0.573663 9 1 0 -0.276163 -2.552137 1.647596 10 1 0 -1.103935 -0.332275 2.666169 11 6 0 1.731133 2.092479 0.208011 12 1 0 2.679576 2.193515 -0.299456 13 1 0 1.353644 3.031895 0.582313 14 6 0 2.786801 -0.523125 -0.783706 15 1 0 3.509953 0.273344 -0.900679 16 1 0 3.118663 -1.460442 -1.207458 17 8 0 -0.474861 -0.953720 -1.051103 18 8 0 -2.698749 0.461988 -0.332889 19 16 0 -1.301890 0.419536 -0.707507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486043 0.000000 3 H 2.191929 3.469467 0.000000 4 C 1.496657 2.492904 1.098408 0.000000 5 C 2.493129 1.522854 3.750202 2.652183 0.000000 6 C 2.898823 2.517806 3.363418 2.408119 1.492807 7 C 2.514251 2.873822 2.175804 1.475729 2.398537 8 H 3.481874 2.225543 4.855021 3.757291 1.105708 9 H 3.950708 3.416111 4.312396 3.434695 2.231951 10 H 3.422503 3.928633 2.457636 2.214055 3.429888 11 C 1.338383 2.487661 2.686222 2.490667 3.756970 12 H 2.134169 2.773578 3.765996 3.491444 4.230585 13 H 2.134670 3.487331 2.518310 2.773584 4.616802 14 C 2.502833 1.334444 4.661632 3.765886 2.508845 15 H 2.800069 2.130667 4.976263 4.248419 3.512892 16 H 3.498519 2.132417 5.593667 4.622601 2.783606 17 O 2.831608 2.339015 3.666310 2.691113 1.487008 18 O 3.890424 4.390958 3.000976 2.779480 3.790878 19 S 2.679651 3.063176 2.600401 2.007510 2.713502 6 7 8 9 10 6 C 0.000000 7 C 1.347331 0.000000 8 H 2.206969 3.372139 0.000000 9 H 1.080895 2.159429 2.500039 0.000000 10 H 2.152917 1.086698 4.327590 2.578854 0.000000 11 C 4.221531 3.704173 4.661617 5.260618 4.467615 12 H 4.922434 4.608198 4.966117 5.920188 5.430424 13 H 4.871748 4.090186 5.595090 5.913757 4.658304 14 C 3.668349 4.170402 2.709822 4.405663 5.203449 15 H 4.576489 4.874613 3.790423 5.367655 5.863203 16 H 4.033716 4.808199 2.531614 4.568148 5.840213 17 O 2.387302 2.854983 2.042212 3.142833 3.821000 18 O 3.650853 3.136322 4.588727 4.344675 3.488358 19 S 3.024985 2.708980 3.573887 3.928036 3.462095 11 12 13 14 15 11 C 0.000000 12 H 1.080405 0.000000 13 H 1.079400 1.799581 0.000000 14 C 2.989869 2.761545 4.069166 0.000000 15 H 2.775364 2.176707 3.802439 1.082125 0.000000 16 H 4.068419 3.790603 5.147783 1.080862 1.803672 17 O 3.966245 4.518908 4.679381 3.300811 4.172176 18 O 4.751308 5.650282 4.885070 5.591507 6.237464 19 S 3.582756 4.377851 3.942071 4.196643 4.817938 16 17 18 19 16 H 0.000000 17 O 3.632441 0.000000 18 O 6.188934 2.732351 0.000000 19 S 4.829655 1.639472 1.446844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6045987 0.9767782 0.8720836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3360982752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000423 -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) = -0.262030674332E-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=2.84D-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 6 -0.001822733 0.000422504 -0.002419057 2 6 -0.000968637 0.000556702 -0.001112623 3 1 -0.000757830 -0.000119612 -0.000956748 4 6 -0.009895637 -0.001749479 -0.014496551 5 6 -0.006261823 0.002379354 -0.006772335 6 6 0.000481716 0.001005179 0.000397638 7 6 0.000203933 0.000169456 -0.000403037 8 1 -0.000059238 0.000045147 -0.000060298 9 1 0.001485597 0.000202338 0.000452335 10 1 0.001379742 0.000567331 0.000534113 11 6 -0.000408022 0.000088392 0.002721483 12 1 0.000323810 -0.000084437 0.000916002 13 1 -0.000233436 0.000052360 -0.000114386 14 6 0.000390709 -0.001595341 0.002417594 15 1 0.000337124 -0.000381195 0.000648823 16 1 -0.000190236 -0.000118440 -0.000001993 17 8 0.001728460 -0.010853564 0.000976725 18 8 0.002535462 -0.005807208 0.002663297 19 16 0.011731038 0.015220512 0.014609020 ------------------------------------------------------------------- Cartesian Forces: Max 0.015220512 RMS 0.004571816 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 = 0.000005162 at pt 33 Maximum DWI gradient std dev = 0.007472692 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 = 0.30207 NET REACTION COORDINATE UP TO THIS POINT = 3.02947 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096555 0.923819 0.363873 2 6 0 1.609093 -0.362169 -0.175238 3 1 0 -0.648633 1.737921 1.412886 4 6 0 -0.282536 0.812046 0.944696 5 6 0 0.551316 -1.460190 -0.121449 6 6 0 -0.096601 -1.572002 1.224022 7 6 0 -0.521950 -0.408641 1.749762 8 1 0 0.862929 -2.420563 -0.574638 9 1 0 -0.249336 -2.549855 1.657866 10 1 0 -1.080024 -0.321372 2.677217 11 6 0 1.730223 2.092526 0.213084 12 1 0 2.686622 2.191996 -0.280260 13 1 0 1.348504 3.032840 0.580872 14 6 0 2.787418 -0.525982 -0.779279 15 1 0 3.516567 0.266080 -0.887911 16 1 0 3.115415 -1.463305 -1.206315 17 8 0 -0.475304 -0.966103 -1.051231 18 8 0 -2.695311 0.453972 -0.329389 19 16 0 -1.294734 0.429161 -0.699264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485632 0.000000 3 H 2.192914 3.468406 0.000000 4 C 1.500580 2.492246 1.100215 0.000000 5 C 2.493255 1.525593 3.744592 2.644811 0.000000 6 C 2.896999 2.516152 3.360952 2.407546 1.497528 7 C 2.513105 2.872130 2.176525 1.481731 2.399809 8 H 3.481418 2.225593 4.850573 3.751030 1.106707 9 H 3.943634 3.405877 4.313291 3.436872 2.234810 10 H 3.411680 3.920398 2.454653 2.218615 3.433760 11 C 1.337964 2.488171 2.687791 2.495211 3.758127 12 H 2.133423 2.774141 3.767871 3.495809 4.233582 13 H 2.135073 3.487936 2.521432 2.779314 4.616934 14 C 2.503545 1.334223 4.662327 3.766567 2.511103 15 H 2.802863 2.130976 4.980850 4.253200 3.515706 16 H 3.498520 2.131813 5.592505 4.620621 2.784160 17 O 2.836382 2.340258 3.662466 2.680056 1.470567 18 O 3.883248 4.383804 2.978747 2.751907 3.774631 19 S 2.663308 3.054998 2.567387 1.968184 2.703963 6 7 8 9 10 6 C 0.000000 7 C 1.345635 0.000000 8 H 2.208151 3.371729 0.000000 9 H 1.080622 2.160454 2.497583 0.000000 10 H 2.154755 1.085926 4.330846 2.587519 0.000000 11 C 4.217588 3.699932 4.662690 5.249547 4.449308 12 H 4.916999 4.602091 4.968724 5.904349 5.408449 13 H 4.868937 4.087627 5.595587 5.905886 4.641460 14 C 3.664006 4.166741 2.708316 4.388350 5.190986 15 H 4.570973 4.870543 3.789194 5.347195 5.846699 16 H 4.029318 4.804283 2.527658 4.550349 5.829884 17 O 2.384808 2.856309 2.033092 3.146195 3.831800 18 O 3.642931 3.128972 4.580848 4.353728 3.499999 19 S 3.023112 2.701265 3.576586 3.939981 3.465548 11 12 13 14 15 11 C 0.000000 12 H 1.080733 0.000000 13 H 1.079430 1.799758 0.000000 14 C 2.993164 2.765246 4.072554 0.000000 15 H 2.781927 2.183392 3.809564 1.082045 0.000000 16 H 4.071533 3.795084 5.150857 1.080979 1.803629 17 O 3.977191 4.534949 4.688452 3.303486 4.180907 18 O 4.750209 5.655824 4.881760 5.587757 6.239766 19 S 3.570647 4.374282 3.924869 4.193169 4.817759 16 17 18 19 16 H 0.000000 17 O 3.628295 0.000000 18 O 6.181382 2.732416 0.000000 19 S 4.825758 1.655931 1.448806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6080315 0.9807217 0.8732243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5325855687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\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) = -0.284534004696E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 6 -0.001983242 0.000336346 -0.002550079 2 6 -0.001208956 0.000258869 -0.001189308 3 1 -0.000571653 -0.000040259 -0.000700115 4 6 -0.006851482 -0.001022848 -0.010022510 5 6 -0.003328775 0.000643960 -0.003891772 6 6 0.001446858 0.000953470 0.000429832 7 6 0.000638803 0.000787040 -0.000823558 8 1 -0.000017962 -0.000013022 -0.000026151 9 1 0.001097807 0.000256961 0.000378330 10 1 0.001026622 0.000462052 0.000252842 11 6 -0.000539819 -0.000018785 0.002859428 12 1 0.000250031 -0.000066995 0.000906569 13 1 -0.000224615 0.000017029 -0.000032168 14 6 0.000312912 -0.001551584 0.002479449 15 1 0.000249788 -0.000330767 0.000553824 16 1 -0.000116315 -0.000134958 0.000107431 17 8 -0.001952699 -0.007684606 -0.000860005 18 8 0.002619390 -0.006014162 0.002454551 19 16 0.009153309 0.013162260 0.009673413 ------------------------------------------------------------------- Cartesian Forces: Max 0.013162260 RMS 0.003451113 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 = 0.007823038 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 = 0.30198 NET REACTION COORDINATE UP TO THIS POINT = 3.33146 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091985 0.924473 0.357870 2 6 0 1.605884 -0.361837 -0.178341 3 1 0 -0.661427 1.737275 1.396720 4 6 0 -0.295650 0.810828 0.925268 5 6 0 0.544869 -1.459485 -0.129193 6 6 0 -0.092316 -1.569353 1.225057 7 6 0 -0.519738 -0.406540 1.747444 8 1 0 0.861982 -2.421641 -0.575963 9 1 0 -0.223126 -2.545561 1.669204 10 1 0 -1.057673 -0.310134 2.685088 11 6 0 1.728892 2.092478 0.220113 12 1 0 2.694229 2.190938 -0.256289 13 1 0 1.342252 3.033145 0.581944 14 6 0 2.788095 -0.529737 -0.773216 15 1 0 3.523090 0.257910 -0.873319 16 1 0 3.113301 -1.467588 -1.201578 17 8 0 -0.480614 -0.977827 -1.053049 18 8 0 -2.690770 0.442856 -0.325131 19 16 0 -1.287559 0.440035 -0.692754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485331 0.000000 3 H 2.194153 3.468110 0.000000 4 C 1.503458 2.491772 1.101982 0.000000 5 C 2.493957 1.527415 3.742036 2.640584 0.000000 6 C 2.893743 2.512270 3.359635 2.407588 1.500689 7 C 2.510012 2.868608 2.176930 1.485992 2.400802 8 H 3.481584 2.225822 4.848591 3.747354 1.107207 9 H 3.935765 3.395194 4.313820 3.438611 2.236874 10 H 3.400180 3.911066 2.451283 2.221306 3.436470 11 C 1.337484 2.489490 2.687786 2.497727 3.760368 12 H 2.132677 2.776191 3.768113 3.498593 4.238100 13 H 2.135261 3.489046 2.521481 2.781957 4.617928 14 C 2.504171 1.334050 4.663386 3.767153 2.512221 15 H 2.805425 2.131376 4.985156 4.257160 3.517523 16 H 3.498507 2.131198 5.592036 4.619047 2.783328 17 O 2.842974 2.344787 3.661399 2.673432 1.461889 18 O 3.873974 4.373821 2.959481 2.726812 3.758544 19 S 2.645887 3.046248 2.537868 1.933744 2.698809 6 7 8 9 10 6 C 0.000000 7 C 1.344513 0.000000 8 H 2.209242 3.371647 0.000000 9 H 1.080444 2.160905 2.496715 0.000000 10 H 2.156210 1.085285 4.333358 2.593381 0.000000 11 C 4.211379 3.692447 4.665034 5.236568 4.428723 12 H 4.909074 4.592540 4.973451 5.886672 5.383663 13 H 4.863596 4.081278 5.596973 5.895295 4.621728 14 C 3.656591 4.160608 2.707050 4.369943 5.176681 15 H 4.562152 4.863574 3.788128 5.325223 5.828235 16 H 4.021801 4.798075 2.523896 4.531573 5.817465 17 O 2.385465 2.858437 2.028490 3.151944 3.840896 18 O 3.633735 3.119362 4.570591 4.358586 3.506482 19 S 3.023945 2.694588 3.580971 3.952928 3.467768 11 12 13 14 15 11 C 0.000000 12 H 1.080985 0.000000 13 H 1.079475 1.799941 0.000000 14 C 2.997436 2.770938 4.076892 0.000000 15 H 2.789334 2.191880 3.817824 1.081955 0.000000 16 H 4.075765 3.801842 5.155013 1.081118 1.803614 17 O 3.991194 4.555823 4.699355 3.311124 4.193923 18 O 4.748890 5.662044 4.878284 5.582533 6.240735 19 S 3.558493 4.371590 3.907043 4.190213 4.817481 16 17 18 19 16 H 0.000000 17 O 3.630172 0.000000 18 O 6.172940 2.726352 0.000000 19 S 4.823432 1.670720 1.450571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6106292 0.9846562 0.8744287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7045427441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\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) = -0.300956495628E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=9.23D-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=8.31D-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 6 -0.001613252 0.000280692 -0.002291598 2 6 -0.001315319 0.000050974 -0.001336153 3 1 -0.000326177 0.000023376 -0.000390406 4 6 -0.003818460 -0.000146603 -0.005702616 5 6 -0.002104427 -0.000002263 -0.002520553 6 6 0.001911651 0.000947966 0.000393460 7 6 0.000963839 0.001027397 -0.000853681 8 1 -0.000053845 -0.000028878 -0.000050907 9 1 0.000762079 0.000259598 0.000278661 10 1 0.000664540 0.000323446 0.000072578 11 6 -0.000460141 -0.000042373 0.002768978 12 1 0.000144738 -0.000026579 0.000780542 13 1 -0.000176272 -0.000016585 0.000084485 14 6 0.000233165 -0.001455520 0.002419845 15 1 0.000161987 -0.000266090 0.000454840 16 1 -0.000036340 -0.000145650 0.000205556 17 8 -0.003459070 -0.005140401 -0.000944008 18 8 0.002407664 -0.005917276 0.002064200 19 16 0.006113640 0.010274767 0.004566778 ------------------------------------------------------------------- Cartesian Forces: Max 0.010274767 RMS 0.002454573 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 = 0.009024150 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 = 0.30171 NET REACTION COORDINATE UP TO THIS POINT = 3.63316 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087447 0.925220 0.350981 2 6 0 1.601243 -0.361783 -0.183141 3 1 0 -0.669965 1.738479 1.385442 4 6 0 -0.304805 0.811693 0.910967 5 6 0 0.538489 -1.459481 -0.136722 6 6 0 -0.085673 -1.565781 1.226144 7 6 0 -0.515847 -0.403120 1.744819 8 1 0 0.858587 -2.422926 -0.579213 9 1 0 -0.198053 -2.539503 1.680363 10 1 0 -1.038303 -0.299926 2.689947 11 6 0 1.727780 2.092572 0.229308 12 1 0 2.701360 2.191511 -0.230098 13 1 0 1.336336 3.032387 0.588416 14 6 0 2.788911 -0.534677 -0.765155 15 1 0 3.529327 0.248857 -0.856459 16 1 0 3.113166 -1.473780 -1.191802 17 8 0 -0.490178 -0.988396 -1.054868 18 8 0 -2.685390 0.427876 -0.320383 19 16 0 -1.281288 0.451361 -0.689453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485143 0.000000 3 H 2.195449 3.468420 0.000000 4 C 1.504938 2.491412 1.103358 0.000000 5 C 2.495198 1.528575 3.742231 2.639513 0.000000 6 C 2.889153 2.506268 3.359301 2.408265 1.502758 7 C 2.505558 2.863705 2.177005 1.488495 2.401608 8 H 3.482488 2.226370 4.849086 3.746582 1.107469 9 H 3.927350 3.384166 4.314025 3.440041 2.238468 10 H 3.389773 3.902007 2.447959 2.222271 3.438153 11 C 1.336989 2.491984 2.685369 2.497340 3.763705 12 H 2.132102 2.780607 3.765772 3.498994 4.244582 13 H 2.135058 3.490826 2.516881 2.780084 4.619445 14 C 2.504404 1.333862 4.664346 3.767383 2.512885 15 H 2.806805 2.131606 4.987900 4.259242 3.518743 16 H 3.498417 2.130692 5.592216 4.618177 2.782510 17 O 2.850832 2.350871 3.663780 2.671927 1.457075 18 O 3.864245 4.360919 2.947789 2.707531 3.740220 19 S 2.630200 3.037521 2.517058 1.909110 2.696000 6 7 8 9 10 6 C 0.000000 7 C 1.343821 0.000000 8 H 2.210348 3.371915 0.000000 9 H 1.080315 2.160852 2.497151 0.000000 10 H 2.156992 1.084840 4.335058 2.596341 0.000000 11 C 4.203075 3.682270 4.668932 5.222118 4.407948 12 H 4.899534 4.580702 4.981037 5.868472 5.359011 13 H 4.855096 4.070695 5.599290 5.881553 4.599962 14 C 3.645775 4.151951 2.706697 4.349924 5.161434 15 H 4.549546 4.853365 3.787894 5.301300 5.808735 16 H 4.010922 4.789550 2.521760 4.511017 5.803499 17 O 2.387470 2.860324 2.025658 3.157967 3.846827 18 O 3.622837 3.108461 4.555638 4.358345 3.507803 19 S 3.027849 2.691044 3.585072 3.966698 3.470421 11 12 13 14 15 11 C 0.000000 12 H 1.081065 0.000000 13 H 1.079555 1.800092 0.000000 14 C 3.002898 2.779578 4.082411 0.000000 15 H 2.797097 2.202672 3.826868 1.081886 0.000000 16 H 4.081387 3.811669 5.160606 1.081242 1.803641 17 O 4.007594 4.580172 4.712031 3.322984 4.210294 18 O 4.748625 5.668831 4.876851 5.576048 6.240363 19 S 3.548547 4.370425 3.891864 4.188618 4.817770 16 17 18 19 16 H 0.000000 17 O 3.638466 0.000000 18 O 6.164327 2.713716 0.000000 19 S 4.823873 1.682939 1.451988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6121839 0.9882278 0.8756276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8493560232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\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) = -0.312579930215E-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=1.03D-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=7.85D-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 6 -0.000898420 0.000298231 -0.001699941 2 6 -0.001195230 0.000005963 -0.001423660 3 1 -0.000127197 0.000051910 -0.000166732 4 6 -0.001608444 0.000447990 -0.002675240 5 6 -0.001620839 -0.000010823 -0.001822662 6 6 0.001811947 0.000916450 0.000233841 7 6 0.001126775 0.000994742 -0.000564350 8 1 -0.000099774 -0.000016088 -0.000084058 9 1 0.000504832 0.000222175 0.000165686 10 1 0.000398519 0.000196852 0.000012996 11 6 -0.000136376 -0.000004306 0.002447472 12 1 0.000061114 0.000017550 0.000559242 13 1 -0.000092415 -0.000036176 0.000198477 14 6 0.000178608 -0.001325595 0.002214493 15 1 0.000100658 -0.000212623 0.000372920 16 1 0.000014506 -0.000143190 0.000252999 17 8 -0.003669871 -0.003057450 -0.000451513 18 8 0.001931563 -0.005439379 0.001487920 19 16 0.003320042 0.007093767 0.000942110 ------------------------------------------------------------------- Cartesian Forces: Max 0.007093767 RMS 0.001699403 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 = 0.009974919 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 = 0.30116 NET REACTION COORDINATE UP TO THIS POINT = 3.93432 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084414 0.926366 0.344431 2 6 0 1.595716 -0.361560 -0.189631 3 1 0 -0.673635 1.741367 1.378820 4 6 0 -0.309512 0.814533 0.901812 5 6 0 0.531513 -1.458901 -0.144471 6 6 0 -0.077922 -1.561266 1.226769 7 6 0 -0.510172 -0.398650 1.742820 8 1 0 0.852110 -2.423332 -0.584916 9 1 0 -0.175563 -2.532504 1.689355 10 1 0 -1.021343 -0.291358 2.693357 11 6 0 1.728250 2.093005 0.240175 12 1 0 2.707563 2.194102 -0.206146 13 1 0 1.333621 3.030548 0.602131 14 6 0 2.790061 -0.540866 -0.755343 15 1 0 3.535762 0.238642 -0.837299 16 1 0 3.114755 -1.481939 -1.177510 17 8 0 -0.502769 -0.996586 -1.055918 18 8 0 -2.680139 0.409409 -0.315956 19 16 0 -1.276952 0.461674 -0.689394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485061 0.000000 3 H 2.196571 3.468760 0.000000 4 C 1.505394 2.490851 1.104148 0.000000 5 C 2.496842 1.529289 3.743596 2.640176 0.000000 6 C 2.884069 2.499309 3.359371 2.409077 1.504058 7 C 2.500773 2.858410 2.176899 1.489756 2.402313 8 H 3.483981 2.227129 4.850657 3.747465 1.107656 9 H 3.919202 3.373576 4.313987 3.441050 2.239531 10 H 3.381496 3.894297 2.445584 2.222461 3.439155 11 C 1.336578 2.495433 2.681271 2.494941 3.767780 12 H 2.131877 2.787092 3.761593 3.497645 4.252460 13 H 2.134501 3.493133 2.508846 2.774962 4.621249 14 C 2.504297 1.333657 4.664808 3.767044 2.513363 15 H 2.806876 2.131547 4.988826 4.259376 3.519541 16 H 3.498359 2.130406 5.592533 4.617680 2.782236 17 O 2.859698 2.357404 3.667906 2.673987 1.454032 18 O 3.856840 4.346641 2.944900 2.695729 3.719502 19 S 2.619310 3.029802 2.505816 1.895359 2.693714 6 7 8 9 10 6 C 0.000000 7 C 1.343438 0.000000 8 H 2.211406 3.372463 0.000000 9 H 1.080196 2.160592 2.498067 0.000000 10 H 2.157218 1.084586 4.336152 2.597325 0.000000 11 C 4.193962 3.671079 4.673937 5.207683 4.389026 12 H 4.890291 4.568878 4.990677 5.852020 5.337543 13 H 4.844314 4.057110 5.602297 5.865768 4.577569 14 C 3.632535 4.141568 2.707098 4.328752 5.146124 15 H 4.534176 4.840737 3.788375 5.276093 5.789096 16 H 3.997504 4.779324 2.521299 4.488741 5.788644 17 O 2.389564 2.861908 2.023152 3.162694 3.850108 18 O 3.610415 3.098431 4.535807 4.353048 3.506943 19 S 3.033420 2.691426 3.587071 3.979524 3.474968 11 12 13 14 15 11 C 0.000000 12 H 1.080960 0.000000 13 H 1.079690 1.800186 0.000000 14 C 3.009281 2.790783 4.088881 0.000000 15 H 2.804765 2.215420 3.836159 1.081859 0.000000 16 H 4.088086 3.823954 5.167407 1.081327 1.803716 17 O 4.025280 4.605305 4.726443 3.337778 4.228867 18 O 4.751597 5.676664 4.880934 5.569486 6.240062 19 S 3.543527 4.371635 3.883586 4.189276 4.820149 16 17 18 19 16 H 0.000000 17 O 3.651963 0.000000 18 O 6.156320 2.695423 0.000000 19 S 4.827316 1.691219 1.452970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6130823 0.9908696 0.8765500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9574296605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\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) = -0.320904822405E-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=9.31D-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 6 -0.000276793 0.000363849 -0.001094740 2 6 -0.000857532 0.000074029 -0.001300910 3 1 -0.000029953 0.000054082 -0.000075164 4 6 -0.000501334 0.000613900 -0.001257448 5 6 -0.001280878 0.000186010 -0.001361950 6 6 0.001362903 0.000823905 0.000031974 7 6 0.001121853 0.000870388 -0.000259205 8 1 -0.000110205 0.000006187 -0.000091149 9 1 0.000316468 0.000164274 0.000075877 10 1 0.000262488 0.000123350 0.000014066 11 6 0.000282506 0.000011557 0.002007915 12 1 0.000045331 0.000032711 0.000345764 13 1 -0.000002006 -0.000043653 0.000247465 14 6 0.000149037 -0.001159564 0.001890513 15 1 0.000069919 -0.000181791 0.000305355 16 1 0.000020742 -0.000125244 0.000239720 17 8 -0.003145241 -0.001548645 -0.000154812 18 8 0.001295083 -0.004627660 0.000890651 19 16 0.001277611 0.004362313 -0.000453923 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627660 RMS 0.001191783 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 = 0.000000324 at pt 26 Maximum DWI gradient std dev = 0.010270660 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 = 0.30158 NET REACTION COORDINATE UP TO THIS POINT = 4.23590 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083378 0.928242 0.338752 2 6 0 1.590353 -0.360740 -0.196898 3 1 0 -0.674261 1.745490 1.373878 4 6 0 -0.311169 0.818613 0.895320 5 6 0 0.524266 -1.457002 -0.152421 6 6 0 -0.070581 -1.555956 1.226446 7 6 0 -0.502981 -0.393240 1.741597 8 1 0 0.843853 -2.422229 -0.592283 9 1 0 -0.156846 -2.525213 1.695159 10 1 0 -1.004472 -0.283297 2.696809 11 6 0 1.731660 2.093534 0.252050 12 1 0 2.714464 2.197024 -0.185610 13 1 0 1.336411 3.028114 0.621399 14 6 0 2.791733 -0.548149 -0.744344 15 1 0 3.543285 0.226710 -0.816312 16 1 0 3.116717 -1.491749 -1.160749 17 8 0 -0.516298 -1.001833 -1.056709 18 8 0 -2.676297 0.388578 -0.312439 19 16 0 -1.275170 0.469996 -0.690832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485065 0.000000 3 H 2.197424 3.468719 0.000000 4 C 1.505506 2.489900 1.104515 0.000000 5 C 2.498648 1.529808 3.744596 2.640858 0.000000 6 C 2.879385 2.492620 3.359420 2.409585 1.504961 7 C 2.496161 2.853221 2.176860 1.490491 2.402941 8 H 3.485664 2.227854 4.851838 3.748346 1.107826 9 H 3.912077 3.364154 4.313913 3.441618 2.240210 10 H 3.374519 3.887501 2.444415 2.222665 3.439874 11 C 1.336298 2.498996 2.677328 2.492463 3.771962 12 H 2.131949 2.793905 3.757571 3.496124 4.260278 13 H 2.133865 3.495487 2.500830 2.769738 4.623272 14 C 2.504257 1.333466 4.664842 3.766236 2.513523 15 H 2.806682 2.131364 4.989120 4.258738 3.519960 16 H 3.498475 2.130253 5.592455 4.616881 2.781859 17 O 2.869052 2.363949 3.671577 2.677035 1.451788 18 O 3.853627 4.333490 2.948394 2.690250 3.698023 19 S 2.613958 3.024122 2.500200 1.888573 2.690943 6 7 8 9 10 6 C 0.000000 7 C 1.343227 0.000000 8 H 2.212327 3.373093 0.000000 9 H 1.080090 2.160388 2.498879 0.000000 10 H 2.157263 1.084441 4.336988 2.597684 0.000000 11 C 4.185247 3.660111 4.679019 5.194405 4.371795 12 H 4.882134 4.558020 5.000207 5.837914 5.318912 13 H 4.833157 4.042755 5.605522 5.849976 4.555492 14 C 3.618360 4.130259 2.707312 4.307445 5.130581 15 H 4.517830 4.826956 3.788668 5.250861 5.769249 16 H 3.982674 4.767866 2.520885 4.465476 5.772808 17 O 2.391341 2.863753 2.020700 3.165861 3.852727 18 O 3.597101 3.090892 4.513359 4.343762 3.507420 19 S 3.038333 2.694098 3.586773 3.989346 3.480926 11 12 13 14 15 11 C 0.000000 12 H 1.080815 0.000000 13 H 1.079852 1.800279 0.000000 14 C 3.015799 2.802521 4.095470 0.000000 15 H 2.812190 2.228647 3.845149 1.081857 0.000000 16 H 4.094952 3.836632 5.174428 1.081383 1.803801 17 O 4.043199 4.629181 4.742262 3.353576 4.248214 18 O 4.759791 5.687431 4.892957 5.564473 6.242059 19 S 3.544844 4.376648 3.884104 4.192753 4.826224 16 17 18 19 16 H 0.000000 17 O 3.667375 0.000000 18 O 6.149331 2.674467 0.000000 19 S 4.833005 1.695887 1.453606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6143334 0.9922377 0.8768752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0274770538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\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) = -0.326965262864E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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 6 0.000063205 0.000405464 -0.000693699 2 6 -0.000461498 0.000133708 -0.001003768 3 1 0.000001958 0.000050920 -0.000051837 4 6 -0.000088587 0.000577135 -0.000746345 5 6 -0.000925559 0.000316310 -0.001008178 6 6 0.000868190 0.000702628 -0.000129614 7 6 0.000980043 0.000756977 -0.000117588 8 1 -0.000089453 0.000021031 -0.000076219 9 1 0.000185136 0.000113109 0.000021956 10 1 0.000199150 0.000091287 0.000013099 11 6 0.000612161 -0.000045126 0.001564106 12 1 0.000063499 0.000013056 0.000218809 13 1 0.000064251 -0.000048765 0.000217257 14 6 0.000123674 -0.000953997 0.001519822 15 1 0.000048965 -0.000160933 0.000240762 16 1 0.000006899 -0.000100519 0.000194578 17 8 -0.002238630 -0.000622364 -0.000146883 18 8 0.000660263 -0.003662863 0.000474718 19 16 -0.000073667 0.002412940 -0.000490979 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662863 RMS 0.000832998 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 = 0.012474830 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 = 0.30202 NET REACTION COORDINATE UP TO THIS POINT = 4.53792 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084016 0.930857 0.333664 2 6 0 1.586034 -0.359351 -0.203852 3 1 0 -0.673302 1.750877 1.368376 4 6 0 -0.311236 0.823670 0.889318 5 6 0 0.517460 -1.453828 -0.160426 6 6 0 -0.064532 -1.549858 1.224903 7 6 0 -0.494873 -0.386721 1.740514 8 1 0 0.835476 -2.419789 -0.600206 9 1 0 -0.142368 -2.517629 1.697951 10 1 0 -0.986721 -0.274439 2.700327 11 6 0 1.738784 2.093507 0.264532 12 1 0 2.724478 2.197713 -0.166172 13 1 0 1.345380 3.025497 0.642631 14 6 0 2.794076 -0.556258 -0.732604 15 1 0 3.552172 0.213064 -0.794454 16 1 0 3.118306 -1.502800 -1.142995 17 8 0 -0.528447 -1.004109 -1.058259 18 8 0 -2.674892 0.366372 -0.309491 19 16 0 -1.276410 0.476045 -0.692166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485121 0.000000 3 H 2.198006 3.468366 0.000000 4 C 1.505646 2.488813 1.104673 0.000000 5 C 2.500367 1.530234 3.745035 2.641154 0.000000 6 C 2.875312 2.486567 3.359470 2.409796 1.505680 7 C 2.491612 2.848066 2.177074 1.491074 2.403561 8 H 3.487221 2.228416 4.852441 3.748820 1.107980 9 H 3.906066 3.355949 4.314007 3.441901 2.240672 10 H 3.367757 3.880791 2.444224 2.223034 3.440557 11 C 1.336134 2.501845 2.674701 2.491069 3.775686 12 H 2.132105 2.799295 3.754918 3.495370 4.266698 13 H 2.133375 3.497377 2.495284 2.766455 4.625441 14 C 2.504545 1.333310 4.664730 3.765341 2.513165 15 H 2.807075 2.131236 4.989723 4.258386 3.519943 16 H 3.498792 2.130099 5.591931 4.615682 2.780691 17 O 2.877774 2.369969 3.674165 2.679741 1.449921 18 O 3.855085 4.323578 2.956088 2.689449 3.677833 19 S 2.613578 3.021576 2.496952 1.885071 2.687959 6 7 8 9 10 6 C 0.000000 7 C 1.343107 0.000000 8 H 2.213101 3.373746 0.000000 9 H 1.080006 2.160287 2.499456 0.000000 10 H 2.157314 1.084327 4.337793 2.597997 0.000000 11 C 4.177125 3.649558 4.683329 5.182277 4.355301 12 H 4.874213 4.547413 5.007797 5.824792 5.301071 13 H 4.822942 4.029281 5.608545 5.835524 4.534577 14 C 3.604263 4.118524 2.706730 4.286873 5.114574 15 H 4.501804 4.812938 3.788150 5.226700 5.749148 16 H 3.967319 4.755557 2.519286 4.442167 5.755975 17 O 2.392883 2.866256 2.018476 3.168042 3.856087 18 O 3.583334 3.085799 4.491090 4.331393 3.509924 19 S 3.041067 2.696867 3.585299 3.995096 3.486568 11 12 13 14 15 11 C 0.000000 12 H 1.080721 0.000000 13 H 1.079968 1.800361 0.000000 14 C 3.021452 2.812480 4.101093 0.000000 15 H 2.818846 2.240234 3.852911 1.081846 0.000000 16 H 4.100931 3.847477 5.180463 1.081429 1.803859 17 O 4.060214 4.650699 4.758359 3.368350 4.266445 18 O 4.774205 5.703293 4.913255 5.562363 6.247801 19 S 3.552865 4.387244 3.892964 4.199541 4.836820 16 17 18 19 16 H 0.000000 17 O 3.681668 0.000000 18 O 6.144077 2.654449 0.000000 19 S 4.840724 1.698332 1.454036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168834 0.9921896 0.8763589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0619261013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000585 -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) = -0.331337006085E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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=7.59D-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 6 0.000207556 0.000388827 -0.000461676 2 6 -0.000132219 0.000127428 -0.000673941 3 1 0.000010999 0.000047119 -0.000047111 4 6 0.000032411 0.000499732 -0.000556286 5 6 -0.000583147 0.000328261 -0.000708759 6 6 0.000476996 0.000584520 -0.000207882 7 6 0.000738482 0.000651557 -0.000108056 8 1 -0.000060627 0.000023713 -0.000054542 9 1 0.000098201 0.000077589 -0.000002917 10 1 0.000149374 0.000073453 -0.000000989 11 6 0.000758197 -0.000156905 0.001161468 12 1 0.000074993 -0.000019188 0.000156971 13 1 0.000092767 -0.000048332 0.000154225 14 6 0.000104698 -0.000725331 0.001157313 15 1 0.000027506 -0.000135107 0.000177204 16 1 -0.000002307 -0.000074003 0.000146403 17 8 -0.001297130 -0.000080986 -0.000256440 18 8 0.000190368 -0.002724363 0.000323467 19 16 -0.000887115 0.001162017 -0.000198454 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724363 RMS 0.000585152 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 = 0.017203735 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 = 0.30183 NET REACTION COORDINATE UP TO THIS POINT = 4.83975 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085924 0.933762 0.328909 2 6 0 1.583415 -0.357857 -0.209623 3 1 0 -0.671343 1.757660 1.361260 4 6 0 -0.310585 0.829625 0.882678 5 6 0 0.511827 -1.449841 -0.168025 6 6 0 -0.060312 -1.543006 1.222219 7 6 0 -0.487123 -0.379044 1.738744 8 1 0 0.827971 -2.416623 -0.607649 9 1 0 -0.132470 -2.509582 1.698468 10 1 0 -0.969865 -0.264301 2.702753 11 6 0 1.749433 2.092248 0.277083 12 1 0 2.738542 2.194490 -0.146132 13 1 0 1.359674 3.022727 0.662720 14 6 0 2.797265 -0.564658 -0.720694 15 1 0 3.561908 0.198799 -0.773236 16 1 0 3.119932 -1.514307 -1.125197 17 8 0 -0.537188 -1.003255 -1.061365 18 8 0 -2.676155 0.343849 -0.305695 19 16 0 -1.280877 0.479789 -0.692854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485192 0.000000 3 H 2.198304 3.467999 0.000000 4 C 1.505902 2.488066 1.104733 0.000000 5 C 2.501619 1.530511 3.745219 2.641270 0.000000 6 C 2.871626 2.481248 3.359625 2.409834 1.506254 7 C 2.487080 2.843188 2.177598 1.491608 2.404221 8 H 3.488374 2.228819 4.852749 3.749067 1.108098 9 H 3.900870 3.348880 4.314330 3.442026 2.240974 10 H 3.361065 3.874265 2.444800 2.223511 3.441262 11 C 1.336047 2.503489 2.673490 2.490911 3.778385 12 H 2.132193 2.802289 3.753714 3.495495 4.270819 13 H 2.133107 3.498484 2.492667 2.765474 4.627403 14 C 2.505118 1.333188 4.664647 3.764779 2.512413 15 H 2.808095 2.131187 4.990645 4.258662 3.519559 16 H 3.499236 2.129914 5.591243 4.614545 2.778947 17 O 2.884335 2.374650 3.675562 2.681436 1.448422 18 O 3.860564 4.318051 2.965952 2.691492 3.660534 19 S 2.617601 3.023133 2.494769 1.883123 2.685648 6 7 8 9 10 6 C 0.000000 7 C 1.343046 0.000000 8 H 2.213746 3.374427 0.000000 9 H 1.079949 2.160231 2.499852 0.000000 10 H 2.157395 1.084214 4.338601 2.598289 0.000000 11 C 4.169356 3.639495 4.686337 5.170951 4.339561 12 H 4.865680 4.536602 5.012548 5.811502 5.283378 13 H 4.814075 4.017529 5.610978 5.822862 4.515866 14 C 3.591353 4.107371 2.705674 4.268304 5.099164 15 H 4.487338 4.799855 3.787118 5.205101 5.730090 16 H 3.952864 4.743609 2.516965 4.420607 5.739526 17 O 2.394472 2.869278 2.016712 3.170094 3.860291 18 O 3.568946 3.081260 4.471049 4.316141 3.511699 19 S 3.041214 2.698205 3.583811 3.996699 3.490064 11 12 13 14 15 11 C 0.000000 12 H 1.080694 0.000000 13 H 1.080009 1.800415 0.000000 14 C 3.025336 2.818948 4.104855 0.000000 15 H 2.823718 2.248105 3.858287 1.081807 0.000000 16 H 4.105106 3.854764 5.184576 1.081466 1.803871 17 O 4.074582 4.668365 4.772744 3.380385 4.281419 18 O 4.793992 5.724446 4.939851 5.563806 6.257241 19 S 3.567013 4.403957 3.908532 4.209856 4.851596 16 17 18 19 16 H 0.000000 17 O 3.693207 0.000000 18 O 6.141576 2.638353 0.000000 19 S 4.850820 1.699498 1.454364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213009 0.9907581 0.8749624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0681671055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000656 -0.000008 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) = -0.334473930050E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 6 0.000254814 0.000328737 -0.000315394 2 6 0.000074523 0.000077292 -0.000403249 3 1 0.000012886 0.000041036 -0.000045709 4 6 0.000053174 0.000411703 -0.000463932 5 6 -0.000319145 0.000277073 -0.000463175 6 6 0.000204608 0.000472454 -0.000211159 7 6 0.000454896 0.000539067 -0.000147376 8 1 -0.000038259 0.000019549 -0.000035075 9 1 0.000043676 0.000053759 -0.000009742 10 1 0.000096587 0.000058938 -0.000015584 11 6 0.000719713 -0.000254284 0.000818361 12 1 0.000064946 -0.000042160 0.000120020 13 1 0.000089973 -0.000041954 0.000097817 14 6 0.000100778 -0.000511363 0.000837292 15 1 0.000012241 -0.000102199 0.000121877 16 1 -0.000002841 -0.000049089 0.000105460 17 8 -0.000577812 0.000214369 -0.000349048 18 8 -0.000031226 -0.001940868 0.000383655 19 16 -0.001213533 0.000447939 -0.000025040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940868 RMS 0.000428703 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 = 0.022996071 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 = 0.30164 NET REACTION COORDINATE UP TO THIS POINT = 5.14139 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.088741 0.936383 0.324509 2 6 0 1.582713 -0.356768 -0.213751 3 1 0 -0.668729 1.765606 1.352244 4 6 0 -0.309669 0.836185 0.875033 5 6 0 0.507664 -1.445561 -0.174714 6 6 0 -0.058411 -1.535660 1.218685 7 6 0 -0.481323 -0.370522 1.735715 8 1 0 0.821595 -2.413358 -0.613858 9 1 0 -0.127503 -2.501182 1.697453 10 1 0 -0.956893 -0.253121 2.702836 11 6 0 1.762241 2.089644 0.288913 12 1 0 2.755376 2.187652 -0.125841 13 1 0 1.376947 3.019749 0.679864 14 6 0 2.801323 -0.572722 -0.709239 15 1 0 3.571751 0.185323 -0.753913 16 1 0 3.122246 -1.525303 -1.108251 17 8 0 -0.541638 -0.999433 -1.066303 18 8 0 -2.679070 0.321952 -0.299139 19 16 0 -1.287893 0.481529 -0.693174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485250 0.000000 3 H 2.198307 3.467824 0.000000 4 C 1.506210 2.487910 1.104752 0.000000 5 C 2.502105 1.530596 3.745276 2.641281 0.000000 6 C 2.868189 2.476883 3.359863 2.409746 1.506692 7 C 2.482863 2.839164 2.178351 1.492106 2.404900 8 H 3.488934 2.229114 4.852871 3.749144 1.108166 9 H 3.896290 3.343060 4.314808 3.442031 2.241156 10 H 3.354993 3.868697 2.445893 2.224039 3.441967 11 C 1.335994 2.503963 2.673068 2.491488 3.779760 12 H 2.132172 2.803022 3.753312 3.496100 4.272567 13 H 2.133016 3.498821 2.491940 2.765994 4.628710 14 C 2.505787 1.333100 4.664628 3.764732 2.511660 15 H 2.809345 2.131176 4.991479 4.259403 3.519074 16 H 3.499691 2.129734 5.590672 4.613901 2.777389 17 O 2.887884 2.377547 3.675726 2.681806 1.447410 18 O 3.868186 4.316335 2.975344 2.693914 3.646212 19 S 2.625064 3.028691 2.493181 1.882014 2.684493 6 7 8 9 10 6 C 0.000000 7 C 1.343027 0.000000 8 H 2.214267 3.375095 0.000000 9 H 1.079919 2.160177 2.500131 0.000000 10 H 2.157517 1.084100 4.339367 2.598550 0.000000 11 C 4.161980 3.630321 4.687946 5.160504 4.325421 12 H 4.856768 4.526131 5.014674 5.798323 5.266851 13 H 4.806489 4.007734 5.612556 5.812017 4.500101 14 C 3.580813 4.098104 2.704878 4.253134 5.086117 15 H 4.475601 4.789011 3.786307 5.187580 5.714015 16 H 3.940980 4.733643 2.515167 4.402861 5.725575 17 O 2.396292 2.872364 2.015513 3.172555 3.864690 18 O 3.552797 3.074125 4.453720 4.297320 3.508342 19 S 3.039060 2.697415 3.582821 3.994768 3.490295 11 12 13 14 15 11 C 0.000000 12 H 1.080714 0.000000 13 H 1.079995 1.800448 0.000000 14 C 3.027241 2.821724 4.106617 0.000000 15 H 2.826349 2.251724 3.860939 1.081752 0.000000 16 H 4.107252 3.858206 5.186610 1.081487 1.803844 17 O 4.084956 4.681055 4.783711 3.388947 4.291993 18 O 4.816200 5.748397 4.968685 5.568063 6.268832 19 S 3.585226 4.425013 3.927998 4.222960 4.869042 16 17 18 19 16 H 0.000000 17 O 3.701668 0.000000 18 O 6.141847 2.627397 0.000000 19 S 4.863023 1.699815 1.454682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275255 0.9883687 0.8729684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0632539290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000650 -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) = -0.336753966423E-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 6 0.000248497 0.000256387 -0.000212505 2 6 0.000154188 0.000027443 -0.000215587 3 1 0.000012195 0.000032650 -0.000042542 4 6 0.000048202 0.000324681 -0.000389656 5 6 -0.000159341 0.000211689 -0.000291050 6 6 0.000026426 0.000364158 -0.000184919 7 6 0.000211526 0.000422032 -0.000177019 8 1 -0.000024168 0.000014412 -0.000020902 9 1 0.000010441 0.000037027 -0.000009934 10 1 0.000049141 0.000045670 -0.000020508 11 6 0.000571537 -0.000277750 0.000542126 12 1 0.000040035 -0.000048083 0.000091037 13 1 0.000071397 -0.000032622 0.000057790 14 6 0.000097960 -0.000345632 0.000584574 15 1 0.000005911 -0.000070333 0.000080573 16 1 -0.000000460 -0.000030605 0.000073421 17 8 -0.000158659 0.000328731 -0.000376464 18 8 -0.000043427 -0.001358474 0.000497851 19 16 -0.001161401 0.000098619 0.000013713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358474 RMS 0.000325185 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 = 0.027896007 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 = 0.30184 NET REACTION COORDINATE UP TO THIS POINT = 5.44323 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092117 0.938511 0.320556 2 6 0 1.583514 -0.356266 -0.216244 3 1 0 -0.665744 1.774224 1.341826 4 6 0 -0.308628 0.842999 0.866665 5 6 0 0.504676 -1.441339 -0.180415 6 6 0 -0.059125 -1.528232 1.214466 7 6 0 -0.478282 -0.361676 1.731378 8 1 0 0.816184 -2.410326 -0.618707 9 1 0 -0.127654 -2.492829 1.695156 10 1 0 -0.949348 -0.241540 2.700254 11 6 0 1.775439 2.086285 0.299250 12 1 0 2.772749 2.178945 -0.106693 13 1 0 1.394510 3.016809 0.693362 14 6 0 2.805946 -0.580184 -0.698467 15 1 0 3.581203 0.173208 -0.736660 16 1 0 3.125272 -1.535349 -1.092559 17 8 0 -0.542351 -0.993390 -1.072893 18 8 0 -2.682017 0.301019 -0.288823 19 16 0 -1.296112 0.481873 -0.693482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485285 0.000000 3 H 2.198063 3.467813 0.000000 4 C 1.506467 2.488197 1.104758 0.000000 5 C 2.501948 1.530542 3.745256 2.641219 0.000000 6 C 2.865179 2.473600 3.360122 2.409554 1.507021 7 C 2.479326 2.836240 2.179211 1.492565 2.405583 8 H 3.488991 2.229335 4.852861 3.749087 1.108185 9 H 3.892488 3.338629 4.315336 3.441932 2.241258 10 H 3.350084 3.864519 2.447256 2.224589 3.442666 11 C 1.335953 2.503723 2.672774 2.492199 3.780086 12 H 2.132075 2.802424 3.753030 3.496721 4.272710 13 H 2.133014 3.498677 2.491820 2.766978 4.629296 14 C 2.506402 1.333049 4.664618 3.765057 2.511137 15 H 2.810506 2.131183 4.991985 4.260288 3.518692 16 H 3.500086 2.129597 5.590287 4.613758 2.776395 17 O 2.888845 2.378881 3.675021 2.681200 1.446873 18 O 3.875799 4.316485 2.982399 2.694786 3.633534 19 S 2.634469 3.036854 2.491990 1.881382 2.684180 6 7 8 9 10 6 C 0.000000 7 C 1.343035 0.000000 8 H 2.214674 3.375724 0.000000 9 H 1.079911 2.160108 2.500320 0.000000 10 H 2.157692 1.084000 4.340073 2.598789 0.000000 11 C 4.155476 3.622535 4.688532 5.151564 4.313705 12 H 4.848518 4.516908 5.015148 5.786577 5.252780 13 H 4.800209 3.999873 5.613358 5.803162 4.487552 14 C 3.573057 4.091215 2.704613 4.241892 5.076240 15 H 4.466965 4.780871 3.786012 5.174660 5.701779 16 H 3.932277 4.726281 2.514360 4.389721 5.715059 17 O 2.398244 2.875257 2.014847 3.175277 3.868793 18 O 3.533496 3.062160 4.438200 4.273936 3.497298 19 S 3.034950 2.694507 3.582206 3.989955 3.487265 11 12 13 14 15 11 C 0.000000 12 H 1.080742 0.000000 13 H 1.079957 1.800457 0.000000 14 C 3.027778 2.822072 4.107030 0.000000 15 H 2.827324 2.252430 3.861692 1.081703 0.000000 16 H 4.107970 3.859040 5.187215 1.081489 1.803803 17 O 4.091372 4.689044 4.790907 3.394411 4.298569 18 O 4.837553 5.771849 4.995826 5.573334 6.280511 19 S 3.604731 4.447472 3.948251 4.237319 4.887263 16 17 18 19 16 H 0.000000 17 O 3.707501 0.000000 18 O 6.143520 2.620769 0.000000 19 S 4.876176 1.699562 1.455056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6349313 0.9857179 0.8708185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0661558060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\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) = -0.338425617388E-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 6 0.000207447 0.000186887 -0.000138186 2 6 0.000153330 -0.000002538 -0.000101944 3 1 0.000010657 0.000023336 -0.000035589 4 6 0.000039696 0.000243706 -0.000304379 5 6 -0.000081158 0.000153432 -0.000186025 6 6 -0.000072489 0.000263327 -0.000155684 7 6 0.000059765 0.000306917 -0.000171993 8 1 -0.000015854 0.000010740 -0.000012245 9 1 -0.000007826 0.000024775 -0.000009572 10 1 0.000017814 0.000033066 -0.000018135 11 6 0.000398264 -0.000232074 0.000327109 12 1 0.000016105 -0.000041211 0.000064551 13 1 0.000049772 -0.000022319 0.000031032 14 6 0.000080390 -0.000231460 0.000405154 15 1 0.000003058 -0.000046675 0.000053163 16 1 0.000000566 -0.000018914 0.000050372 17 8 0.000026746 0.000329246 -0.000341900 18 8 0.000043364 -0.000939654 0.000523697 19 16 -0.000929647 -0.000040589 0.000020574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939654 RMS 0.000243998 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 = 0.032133073 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 = 0.30227 NET REACTION COORDINATE UP TO THIS POINT = 5.74550 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095726 0.940255 0.317013 2 6 0 1.585173 -0.356274 -0.217381 3 1 0 -0.662487 1.782994 1.331010 4 6 0 -0.307429 0.849791 0.858199 5 6 0 0.502312 -1.437290 -0.185477 6 6 0 -0.062248 -1.521103 1.209563 7 6 0 -0.477642 -0.353018 1.726123 8 1 0 0.811363 -2.407521 -0.622715 9 1 0 -0.132412 -2.484988 1.691464 10 1 0 -0.946473 -0.230289 2.695669 11 6 0 1.787793 2.082902 0.307435 12 1 0 2.788966 2.170031 -0.090181 13 1 0 1.410673 3.014322 0.702970 14 6 0 2.810805 -0.587244 -0.687956 15 1 0 3.590217 0.162061 -0.720523 16 1 0 3.128689 -1.544704 -1.077603 17 8 0 -0.540525 -0.985850 -1.080766 18 8 0 -2.683935 0.280818 -0.275256 19 16 0 -1.304440 0.481519 -0.693776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485302 0.000000 3 H 2.197661 3.467846 0.000000 4 C 1.506623 2.488656 1.104755 0.000000 5 C 2.501471 1.530425 3.745226 2.641151 0.000000 6 C 2.862836 2.471232 3.360370 2.409296 1.507279 7 C 2.476617 2.834153 2.180098 1.492988 2.406278 8 H 3.488775 2.229505 4.852802 3.748984 1.108168 9 H 3.889696 3.335448 4.315852 3.441760 2.241307 10 H 3.346455 3.861472 2.448724 2.225140 3.443376 11 C 1.335923 2.503211 2.672363 2.492761 3.779837 12 H 2.131951 2.801341 3.752614 3.497159 4.272075 13 H 2.133052 3.498345 2.491706 2.767882 4.629396 14 C 2.506932 1.333027 4.664548 3.765508 2.510817 15 H 2.811503 2.131203 4.992164 4.261101 3.518431 16 H 3.500416 2.129505 5.589992 4.613876 2.775839 17 O 2.888076 2.379158 3.673967 2.680205 1.446669 18 O 3.882200 4.316771 2.987118 2.693739 3.621067 19 S 2.644415 3.046098 2.491124 1.881032 2.684129 6 7 8 9 10 6 C 0.000000 7 C 1.343060 0.000000 8 H 2.214989 3.376323 0.000000 9 H 1.079920 2.160019 2.500428 0.000000 10 H 2.157908 1.083921 4.340737 2.598998 0.000000 11 C 4.150341 3.616431 4.688549 5.144739 4.304733 12 H 4.841820 4.509485 5.014826 5.777362 5.241755 13 H 4.795437 3.993940 5.613644 5.796607 4.478224 14 C 3.567506 4.086137 2.704705 4.233863 5.068873 15 H 4.460804 4.774815 3.786073 5.165513 5.692615 16 H 3.926036 4.720871 2.514235 4.380257 5.707208 17 O 2.400178 2.878031 2.014587 3.177930 3.872613 18 O 3.510676 3.045488 4.423234 4.245932 3.479425 19 S 3.029230 2.689974 3.581651 3.982862 3.481832 11 12 13 14 15 11 C 0.000000 12 H 1.080758 0.000000 13 H 1.079913 1.800446 0.000000 14 C 3.027711 2.821414 4.106863 0.000000 15 H 2.827554 2.251950 3.861624 1.081667 0.000000 16 H 4.108024 3.858714 5.187171 1.081483 1.803763 17 O 4.094558 4.693224 4.794817 3.397734 4.302384 18 O 4.856272 5.792755 5.019441 5.578173 6.291053 19 S 3.623362 4.468933 3.967093 4.251767 4.905144 16 17 18 19 16 H 0.000000 17 O 3.711531 0.000000 18 O 6.145152 2.616772 0.000000 19 S 4.889329 1.698970 1.455488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6428386 0.9833250 0.8688180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0867109856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\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) = -0.339616164637E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 6 0.000149025 0.000123551 -0.000086382 2 6 0.000126042 -0.000017236 -0.000042764 3 1 0.000008660 0.000014226 -0.000025528 4 6 0.000029547 0.000165129 -0.000207964 5 6 -0.000045886 0.000106196 -0.000122854 6 6 -0.000100214 0.000171929 -0.000123406 7 6 -0.000003830 0.000196776 -0.000134843 8 1 -0.000010958 0.000008428 -0.000007866 9 1 -0.000013811 0.000016030 -0.000009484 10 1 0.000003500 0.000021053 -0.000013514 11 6 0.000241752 -0.000158073 0.000161388 12 1 0.000000211 -0.000029096 0.000039770 13 1 0.000030743 -0.000013163 0.000012921 14 6 0.000048900 -0.000151694 0.000285083 15 1 -0.000000647 -0.000031525 0.000036048 16 1 -0.000000181 -0.000011018 0.000034831 17 8 0.000076180 0.000274437 -0.000263288 18 8 0.000133974 -0.000616608 0.000424010 19 16 -0.000673006 -0.000069341 0.000043841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673006 RMS 0.000172111 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 = 0.038860942 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 = 0.30265 NET REACTION COORDINATE UP TO THIS POINT = 6.04815 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099275 0.941736 0.313624 2 6 0 1.587267 -0.356728 -0.217418 3 1 0 -0.658829 1.791347 1.321020 4 6 0 -0.306000 0.856256 0.850316 5 6 0 0.500120 -1.433375 -0.190499 6 6 0 -0.067083 -1.514670 1.203851 7 6 0 -0.478381 -0.345119 1.720460 8 1 0 0.806643 -2.404728 -0.626929 9 1 0 -0.140472 -2.478165 1.686095 10 1 0 -0.946265 -0.220220 2.690117 11 6 0 1.798529 2.080017 0.312494 12 1 0 2.802899 2.161927 -0.078120 13 1 0 1.424554 3.012697 0.707930 14 6 0 2.815974 -0.594422 -0.676481 15 1 0 3.599294 0.150988 -0.703367 16 1 0 3.132590 -1.554060 -1.061754 17 8 0 -0.537251 -0.977015 -1.089598 18 8 0 -2.684643 0.261032 -0.259724 19 16 0 -1.312437 0.481181 -0.693720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485311 0.000000 3 H 2.197184 3.467847 0.000000 4 C 1.506700 2.489145 1.104738 0.000000 5 C 2.500856 1.530288 3.745222 2.641124 0.000000 6 C 2.861263 2.469353 3.360601 2.409016 1.507495 7 C 2.474709 2.832385 2.180963 1.493375 2.406976 8 H 3.488423 2.229659 4.852748 3.748899 1.108130 9 H 3.887978 3.333007 4.316330 3.441553 2.241328 10 H 3.343964 3.858908 2.450193 2.225670 3.444086 11 C 1.335904 2.502631 2.671903 2.493168 3.779258 12 H 2.131821 2.800141 3.752131 3.497431 4.271021 13 H 2.133111 3.497966 2.491598 2.768633 4.629181 14 C 2.507418 1.333027 4.664350 3.765939 2.510618 15 H 2.812410 2.131238 4.992048 4.261767 3.518255 16 H 3.500718 2.129444 5.589653 4.614058 2.775526 17 O 2.885975 2.378871 3.672831 2.679109 1.446645 18 O 3.887174 4.316553 2.990741 2.691546 3.608119 19 S 2.653904 3.055689 2.490565 1.880862 2.684049 6 7 8 9 10 6 C 0.000000 7 C 1.343094 0.000000 8 H 2.215255 3.376909 0.000000 9 H 1.079939 2.159918 2.500500 0.000000 10 H 2.158136 1.083859 4.341377 2.599169 0.000000 11 C 4.146902 3.612198 4.688207 5.140382 4.298613 12 H 4.837108 4.504106 5.014037 5.771164 5.233927 13 H 4.792491 3.990151 5.613569 5.792726 4.472315 14 C 3.562937 4.081697 2.705009 4.227390 5.062455 15 H 4.455807 4.769538 3.786347 5.158277 5.684685 16 H 3.920767 4.716075 2.514505 4.372365 5.700238 17 O 2.402090 2.880830 2.014566 3.180465 3.876373 18 O 3.485224 3.025911 4.407969 4.214524 3.457617 19 S 3.022433 2.684527 3.580982 3.974261 3.475111 11 12 13 14 15 11 C 0.000000 12 H 1.080762 0.000000 13 H 1.079870 1.800422 0.000000 14 C 3.027522 2.820579 4.106574 0.000000 15 H 2.827699 2.251457 3.861429 1.081641 0.000000 16 H 4.107894 3.858081 5.186949 1.081474 1.803730 17 O 4.094773 4.693894 4.795580 3.400171 4.304947 18 O 4.871855 5.810292 5.039197 5.582318 6.300539 19 S 3.639622 4.487745 3.983003 4.266262 4.922826 16 17 18 19 16 H 0.000000 17 O 3.715035 0.000000 18 O 6.146381 2.613951 0.000000 19 S 4.902643 1.698225 1.455942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508631 0.9813785 0.8670386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1247403834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\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) = -0.340379619085E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 6 0.000086287 0.000065301 -0.000051764 2 6 0.000104795 -0.000025522 -0.000020544 3 1 0.000006022 0.000005972 -0.000014170 4 6 0.000016126 0.000087421 -0.000111414 5 6 -0.000024684 0.000067114 -0.000081521 6 6 -0.000074841 0.000089583 -0.000084688 7 6 -0.000010581 0.000092979 -0.000080958 8 1 -0.000007396 0.000006864 -0.000006010 9 1 -0.000010913 0.000009632 -0.000008705 10 1 0.000000001 0.000009858 -0.000008075 11 6 0.000110928 -0.000081551 0.000036264 12 1 -0.000008110 -0.000016028 0.000017734 13 1 0.000015195 -0.000006109 0.000000535 14 6 0.000006476 -0.000087086 0.000203749 15 1 -0.000007154 -0.000022191 0.000025261 16 1 -0.000002211 -0.000004105 0.000024460 17 8 0.000057745 0.000193538 -0.000158421 18 8 0.000186264 -0.000334740 0.000241695 19 16 -0.000443948 -0.000050927 0.000076571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443948 RMS 0.000106310 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 = 0.056430980 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 = 0.30258 NET REACTION COORDINATE UP TO THIS POINT = 6.35073 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102199 0.942906 0.309804 2 6 0 1.589723 -0.357783 -0.216251 3 1 0 -0.654416 1.797817 1.314274 4 6 0 -0.304196 0.861433 0.844280 5 6 0 0.497903 -1.429660 -0.196499 6 6 0 -0.072485 -1.510153 1.196803 7 6 0 -0.479103 -0.339601 1.714955 8 1 0 0.801656 -2.401572 -0.633490 9 1 0 -0.149844 -2.473878 1.678000 10 1 0 -0.946221 -0.213685 2.684797 11 6 0 1.805755 2.078511 0.311121 12 1 0 2.811911 2.156283 -0.075704 13 1 0 1.433832 3.012885 0.704381 14 6 0 2.822353 -0.602510 -0.660943 15 1 0 3.609744 0.138818 -0.680295 16 1 0 3.138343 -1.564412 -1.041020 17 8 0 -0.533470 -0.966566 -1.099104 18 8 0 -2.684506 0.242716 -0.243751 19 16 0 -1.319843 0.481808 -0.692550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485330 0.000000 3 H 2.196709 3.467748 0.000000 4 C 1.506735 2.489607 1.104701 0.000000 5 C 2.500117 1.530157 3.745248 2.641153 0.000000 6 C 2.860795 2.467309 3.360820 2.408813 1.507684 7 C 2.473821 2.830182 2.181705 1.493703 2.407577 8 H 3.487931 2.229846 4.852711 3.748855 1.108080 9 H 3.887671 3.330486 4.316743 3.441397 2.241364 10 H 3.342801 3.855886 2.451454 2.226112 3.444700 11 C 1.335886 2.502063 2.671619 2.493478 3.778283 12 H 2.131670 2.798933 3.751795 3.497590 4.269451 13 H 2.133186 3.497608 2.491814 2.769307 4.628580 14 C 2.507906 1.333049 4.663794 3.766183 2.510568 15 H 2.813296 2.131299 4.991357 4.262092 3.518201 16 H 3.501037 2.129419 5.589009 4.614126 2.775482 17 O 2.882103 2.378653 3.671625 2.677851 1.446679 18 O 3.890479 4.316293 2.994503 2.689330 3.595386 19 S 2.661505 3.065509 2.490384 1.880824 2.684023 6 7 8 9 10 6 C 0.000000 7 C 1.343135 0.000000 8 H 2.215564 3.377464 0.000000 9 H 1.079954 2.159842 2.500713 0.000000 10 H 2.158326 1.083811 4.341999 2.599294 0.000000 11 C 4.146170 3.610899 4.687393 5.139744 4.296728 12 H 4.835470 4.501852 5.012613 5.769390 5.230743 13 H 4.792634 3.989955 5.613011 5.793145 4.471851 14 C 3.557404 4.075981 2.705659 4.219789 5.054434 15 H 4.449878 4.762854 3.786968 5.149974 5.674938 16 H 3.914105 4.709722 2.515357 4.362611 5.691208 17 O 2.403992 2.883569 2.014597 3.182996 3.880090 18 O 3.459826 3.006564 4.392890 4.183004 3.436034 19 S 3.015537 2.679111 3.580242 3.965411 3.468397 11 12 13 14 15 11 C 0.000000 12 H 1.080756 0.000000 13 H 1.079831 1.800390 0.000000 14 C 3.027582 2.820204 4.106480 0.000000 15 H 2.828372 2.252161 3.861629 1.081632 0.000000 16 H 4.107915 3.857715 5.186852 1.081464 1.803701 17 O 4.090624 4.689468 4.791541 3.403831 4.308537 18 O 4.882671 5.822421 5.053069 5.586945 6.310226 19 S 3.650504 4.500640 3.992554 4.281884 4.941520 16 17 18 19 16 H 0.000000 17 O 3.720619 0.000000 18 O 6.148734 2.611694 0.000000 19 S 4.917710 1.697485 1.456328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586677 0.9800119 0.8654122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1738069839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000271 -0.000058 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) = -0.340757347567E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 6 0.000028202 0.000005829 -0.000028761 2 6 0.000120490 -0.000035351 -0.000029740 3 1 0.000002541 -0.000000246 -0.000003649 4 6 -0.000000212 0.000017887 -0.000030319 5 6 -0.000001265 0.000035408 -0.000050614 6 6 -0.000026789 0.000023753 -0.000040689 7 6 0.000004323 0.000004146 -0.000028543 8 1 -0.000003328 0.000006093 -0.000004503 9 1 -0.000004025 0.000005030 -0.000006451 10 1 0.000000581 0.000000594 -0.000002570 11 6 0.000015817 -0.000009563 -0.000040531 12 1 -0.000006658 -0.000003303 0.000000028 13 1 0.000003542 -0.000001616 -0.000006479 14 6 -0.000065764 -0.000020331 0.000144000 15 1 -0.000021647 -0.000018155 0.000017720 16 1 -0.000007409 0.000004471 0.000017375 17 8 0.000015827 0.000099648 -0.000047243 18 8 0.000183901 -0.000085105 0.000051762 19 16 -0.000238126 -0.000029187 0.000089206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238126 RMS 0.000055891 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 = 0.000000044 at pt 41 Maximum DWI gradient std dev = 0.124455593 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 = 0.29884 NET REACTION COORDINATE UP TO THIS POINT = 6.64957 # 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. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104497 0.915482 0.378395 2 6 0 1.612799 -0.375351 -0.159787 3 1 0 -0.564786 1.767664 1.520793 4 6 0 -0.142695 0.825298 1.166152 5 6 0 0.750277 -1.560487 0.090463 6 6 0 -0.065966 -1.598741 1.202168 7 6 0 -0.519890 -0.368375 1.748271 8 1 0 0.951409 -2.455805 -0.499881 9 1 0 -0.476093 -2.534391 1.570592 10 1 0 -1.263638 -0.387512 2.547763 11 6 0 1.727974 2.088807 0.192832 12 1 0 2.647155 2.196523 -0.362774 13 1 0 1.367686 3.023625 0.594415 14 6 0 2.782727 -0.510345 -0.799694 15 1 0 3.465881 0.308678 -0.975596 16 1 0 3.141330 -1.451691 -1.191431 17 8 0 -0.614456 -0.826958 -1.164668 18 8 0 -2.708528 0.490682 -0.349869 19 16 0 -1.350782 0.372592 -0.776605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488039 0.000000 3 H 2.194948 3.486939 0.000000 4 C 1.477898 2.506279 1.091781 0.000000 5 C 2.517697 1.486982 3.853807 2.765226 0.000000 6 C 2.893078 2.483919 3.418044 2.425520 1.379712 7 C 2.482636 2.861660 2.148586 1.380577 2.404743 8 H 3.487174 2.209387 4.921348 3.839059 1.091126 9 H 3.977590 3.466862 4.303258 3.400329 2.154822 10 H 3.465835 3.950299 2.487538 2.153200 3.386746 11 C 1.341584 2.491923 2.668963 2.458293 3.779380 12 H 2.137801 2.779502 3.748108 3.464266 4.233048 13 H 2.135462 3.490263 2.483961 2.727778 4.652874 14 C 2.497465 1.340312 4.666887 3.769162 2.454797 15 H 2.788842 2.137137 4.960533 4.227979 3.464790 16 H 3.495218 2.135229 5.608539 4.639795 2.715184 17 O 2.893430 2.484834 3.734465 2.895726 1.993969 18 O 3.905123 4.411350 3.118604 2.998965 4.045308 19 S 2.767156 3.118124 2.800367 2.332107 2.983798 6 7 8 9 10 6 C 0.000000 7 C 1.420591 0.000000 8 H 2.160228 3.402393 0.000000 9 H 1.085994 2.173733 2.516108 0.000000 10 H 2.170742 1.092114 4.297954 2.486801 0.000000 11 C 4.223149 3.675598 4.662231 5.303781 4.541761 12 H 4.920782 4.589705 4.953636 5.989502 5.517496 13 H 4.877600 4.049690 5.603117 5.936664 4.730252 14 C 3.647891 4.173675 2.688573 4.509426 5.252963 15 H 4.566711 4.874857 3.767127 5.486828 5.938611 16 H 4.004708 4.818709 2.506440 4.678329 5.875184 17 O 2.549196 2.950331 2.355211 3.227401 3.794297 18 O 3.709129 3.151239 4.701003 4.221730 3.354877 19 S 3.074483 2.759422 3.657389 3.837312 3.411272 11 12 13 14 15 11 C 0.000000 12 H 1.079442 0.000000 13 H 1.079333 1.799264 0.000000 14 C 2.975433 2.745252 4.053988 0.000000 15 H 2.748528 2.147049 3.773367 1.080944 0.000000 16 H 4.055722 3.773638 5.134541 1.080827 1.803002 17 O 3.978878 4.519135 4.674425 3.431370 4.239643 18 O 4.746691 5.620801 4.891113 5.599846 6.208703 19 S 3.655672 4.413783 4.037046 4.226820 4.821196 16 17 18 19 16 H 0.000000 17 O 3.807484 0.000000 18 O 6.221083 2.604844 0.000000 19 S 4.866124 1.460030 1.428119 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5527366 0.9379871 0.8569696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4239820048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= -0.008338 0.000049 -0.007839 Rot= 0.999999 -0.000733 -0.000756 -0.000746 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612868817444E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-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=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157394 -0.000159915 0.000245970 2 6 0.000290562 -0.000330670 0.000448006 3 1 0.000125785 0.000028387 0.000153872 4 6 0.001668191 0.000458307 0.002332631 5 6 0.002909162 -0.001175856 0.002457166 6 6 0.000162378 -0.000289567 0.000256101 7 6 -0.000100295 0.000060078 0.000289068 8 1 0.000293318 -0.000119418 0.000240416 9 1 -0.000109305 0.000077455 -0.000095497 10 1 -0.000064852 -0.000025901 -0.000134353 11 6 -0.000117211 -0.000098169 -0.000176072 12 1 -0.000044543 0.000000114 -0.000073160 13 1 0.000008355 -0.000008410 0.000008157 14 6 -0.000075835 0.000221217 -0.000196779 15 1 -0.000074386 0.000031758 -0.000117455 16 1 0.000030106 0.000016480 0.000031291 17 8 -0.002418427 0.001028038 -0.003238090 18 8 -0.000276564 0.000503278 -0.000124399 19 16 -0.002363833 -0.000217206 -0.002306874 ------------------------------------------------------------------- Cartesian Forces: Max 0.003238090 RMS 0.000975263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005899 at pt 18 Maximum DWI gradient std dev = 0.044955824 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30308 NET REACTION COORDINATE UP TO THIS POINT = 0.30308 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105755 0.914225 0.380267 2 6 0 1.614528 -0.377079 -0.156639 3 1 0 -0.556145 1.769740 1.531493 4 6 0 -0.131924 0.826081 1.182921 5 6 0 0.768613 -1.568784 0.109303 6 6 0 -0.063164 -1.601267 1.201449 7 6 0 -0.520177 -0.365075 1.749560 8 1 0 0.970621 -2.462405 -0.482807 9 1 0 -0.487110 -2.532939 1.565255 10 1 0 -1.272362 -0.389884 2.540866 11 6 0 1.727303 2.088262 0.191449 12 1 0 2.643728 2.196541 -0.368828 13 1 0 1.368167 3.022996 0.594395 14 6 0 2.782613 -0.508805 -0.801306 15 1 0 3.460850 0.312329 -0.984952 16 1 0 3.143805 -1.450448 -1.189933 17 8 0 -0.627633 -0.820100 -1.180370 18 8 0 -2.710180 0.493317 -0.350389 19 16 0 -1.356141 0.371155 -0.782879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488148 0.000000 3 H 2.195254 3.488616 0.000000 4 C 1.477793 2.508407 1.091769 0.000000 5 C 2.520400 1.485415 3.863075 2.774707 0.000000 6 C 2.892820 2.481469 3.422813 2.428392 1.373205 7 C 2.480973 2.861941 2.146225 1.375017 2.408389 8 H 3.487805 2.206714 4.929449 3.847647 1.090853 9 H 3.977984 3.468363 4.303366 3.399316 2.150869 10 H 3.467612 3.951055 2.489132 2.150160 3.386427 11 C 1.341767 2.492346 2.666704 2.456185 3.781510 12 H 2.137952 2.779891 3.746006 3.462705 4.233478 13 H 2.135797 3.490739 2.480279 2.724532 4.656095 14 C 2.496594 1.340660 4.667014 3.770092 2.451317 15 H 2.787934 2.137824 4.959112 4.227486 3.461808 16 H 3.494404 2.135066 5.609404 4.641489 2.709900 17 O 2.906562 2.504313 3.750544 2.922461 2.042863 18 O 3.907989 4.415680 3.132188 3.018141 4.070084 19 S 2.776466 3.126804 2.819991 2.360091 3.012297 6 7 8 9 10 6 C 0.000000 7 C 1.427395 0.000000 8 H 2.155687 3.406572 0.000000 9 H 1.086324 2.175936 2.514859 0.000000 10 H 2.173396 1.092046 4.297548 2.482161 0.000000 11 C 4.223564 3.673927 4.662162 5.305325 4.545213 12 H 4.921014 4.589089 4.951570 5.992563 5.521927 13 H 4.878630 4.047132 5.604286 5.937427 4.733804 14 C 3.647320 4.175643 2.683525 4.515398 5.256147 15 H 4.567371 4.876988 3.761986 5.494134 5.943719 16 H 4.003262 4.821143 2.499363 4.684699 5.877602 17 O 2.569418 2.966999 2.395449 3.239140 3.801100 18 O 3.715128 3.153210 4.722512 4.215443 3.347644 19 S 3.082173 2.766607 3.678712 3.834412 3.410789 11 12 13 14 15 11 C 0.000000 12 H 1.079569 0.000000 13 H 1.079385 1.799411 0.000000 14 C 2.973886 2.743214 4.052438 0.000000 15 H 2.746460 2.144190 3.771124 1.080737 0.000000 16 H 4.054277 3.771581 5.133071 1.080825 1.802753 17 O 3.985747 4.523331 4.680000 3.445341 4.246914 18 O 4.746440 5.618331 4.891299 5.601638 6.206210 19 S 3.661338 4.416154 4.043636 4.231306 4.821586 16 17 18 19 16 H 0.000000 17 O 3.823765 0.000000 18 O 6.225127 2.598256 0.000000 19 S 4.871699 1.451830 1.426672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5455197 0.9332402 0.8546798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0298999190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000026 -0.000018 0.000013 Rot= 1.000000 0.000030 0.000009 -0.000017 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) = 0.534896215510E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000331552 -0.000295114 0.000544274 2 6 0.000553372 -0.000471401 0.000814832 3 1 0.000202622 0.000041275 0.000249036 4 6 0.002615220 0.000397171 0.003766177 5 6 0.004339289 -0.001796848 0.004087511 6 6 0.000382833 -0.000434029 0.000222939 7 6 -0.000087391 0.000312655 0.000363230 8 1 0.000452742 -0.000182654 0.000384524 9 1 -0.000176411 0.000073476 -0.000118696 10 1 -0.000130606 -0.000039621 -0.000163083 11 6 -0.000172738 -0.000153977 -0.000347884 12 1 -0.000081098 0.000000245 -0.000126868 13 1 0.000011215 -0.000014940 0.000001053 14 6 -0.000064298 0.000392698 -0.000385223 15 1 -0.000122025 0.000061416 -0.000195492 16 1 0.000052584 0.000031398 0.000034787 17 8 -0.003885454 0.001791169 -0.005107820 18 8 -0.000542481 0.000877646 -0.000162461 19 16 -0.003678927 -0.000590564 -0.003860835 ------------------------------------------------------------------- Cartesian Forces: Max 0.005107820 RMS 0.001554184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004736 at pt 14 Maximum DWI gradient std dev = 0.026140446 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30307 NET REACTION COORDINATE UP TO THIS POINT = 0.60615 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107479 0.912804 0.382831 2 6 0 1.616893 -0.378910 -0.152846 3 1 0 -0.545939 1.771539 1.543995 4 6 0 -0.120964 0.826763 1.199439 5 6 0 0.786514 -1.576485 0.127650 6 6 0 -0.060756 -1.603500 1.201363 7 6 0 -0.520504 -0.362464 1.751014 8 1 0 0.992106 -2.469880 -0.463302 9 1 0 -0.496852 -2.531688 1.560605 10 1 0 -1.280425 -0.391969 2.534644 11 6 0 1.726603 2.087647 0.189810 12 1 0 2.639777 2.196596 -0.375816 13 1 0 1.368612 3.022319 0.594042 14 6 0 2.782569 -0.507070 -0.803186 15 1 0 3.455252 0.316452 -0.995326 16 1 0 3.146579 -1.448887 -1.188750 17 8 0 -0.640272 -0.813968 -1.196666 18 8 0 -2.712192 0.496285 -0.350808 19 16 0 -1.361918 0.369941 -0.789327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488280 0.000000 3 H 2.195340 3.490207 0.000000 4 C 1.477607 2.510472 1.091753 0.000000 5 C 2.522835 1.484046 3.871786 2.783496 0.000000 6 C 2.892500 2.479518 3.426907 2.431010 1.368012 7 C 2.479630 2.862415 2.144172 1.370449 2.411940 8 H 3.488812 2.204291 4.938063 3.856357 1.090710 9 H 3.978135 3.469623 4.303539 3.398665 2.147743 10 H 3.469124 3.951863 2.490307 2.147657 3.386581 11 C 1.341949 2.492660 2.664242 2.454116 3.783318 12 H 2.138131 2.780151 3.743679 3.461150 4.233698 13 H 2.136084 3.491109 2.476361 2.721361 4.658901 14 C 2.495718 1.340958 4.666935 3.770958 2.448334 15 H 2.786933 2.138426 4.957314 4.226906 3.459255 16 H 3.493620 2.134921 5.610145 4.643153 2.705383 17 O 2.920819 2.524605 3.768948 2.950084 2.090685 18 O 3.911726 4.421101 3.147889 3.037588 4.094660 19 S 2.786858 3.136751 2.841600 2.388272 3.040589 6 7 8 9 10 6 C 0.000000 7 C 1.433058 0.000000 8 H 2.151800 3.410629 0.000000 9 H 1.086631 2.177693 2.513368 0.000000 10 H 2.175555 1.091983 4.297650 2.478131 0.000000 11 C 4.224034 3.672859 4.662306 5.306702 4.548512 12 H 4.921494 4.589071 4.949593 5.995401 5.526249 13 H 4.879563 4.045257 5.605710 5.938114 4.737162 14 C 3.647584 4.177935 2.678414 4.521193 5.259494 15 H 4.568805 4.879544 3.756831 5.501256 5.948881 16 H 4.002942 4.823901 2.492078 4.691055 5.880400 17 O 2.590317 2.984463 2.438140 3.251718 3.809272 18 O 3.721350 3.155726 4.746854 4.210683 3.341375 19 S 3.090362 2.774478 3.703014 3.832750 3.411148 11 12 13 14 15 11 C 0.000000 12 H 1.079671 0.000000 13 H 1.079432 1.799529 0.000000 14 C 2.972148 2.740957 4.050693 0.000000 15 H 2.744068 2.140966 3.768538 1.080560 0.000000 16 H 4.052633 3.769252 5.131394 1.080824 1.802530 17 O 3.992967 4.527252 4.686080 3.459025 4.253434 18 O 4.746326 5.615626 4.891478 5.603906 6.203637 19 S 3.667177 4.418283 4.050261 4.236286 4.821870 16 17 18 19 16 H 0.000000 17 O 3.839717 0.000000 18 O 6.229851 2.593278 0.000000 19 S 4.877932 1.445109 1.425307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5380080 0.9282018 0.8522311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6138784250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 -0.000002 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430577857509E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-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=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000549718 -0.000404263 0.000859766 2 6 0.000835734 -0.000564178 0.001173330 3 1 0.000275140 0.000041967 0.000335578 4 6 0.003121144 0.000330245 0.004450135 5 6 0.004966793 -0.001982189 0.004835002 6 6 0.000433147 -0.000465731 0.000315688 7 6 -0.000101751 0.000308007 0.000460913 8 1 0.000567271 -0.000213719 0.000506057 9 1 -0.000186957 0.000064524 -0.000117421 10 1 -0.000151486 -0.000041673 -0.000161779 11 6 -0.000207980 -0.000199561 -0.000502214 12 1 -0.000110401 0.000000609 -0.000173400 13 1 0.000011272 -0.000018594 -0.000011341 14 6 -0.000040239 0.000529221 -0.000552747 15 1 -0.000157959 0.000085811 -0.000255815 16 1 0.000069259 0.000045629 0.000028044 17 8 -0.004469079 0.001936490 -0.006249315 18 8 -0.000796429 0.001178998 -0.000128827 19 16 -0.004607195 -0.000631593 -0.004811653 ------------------------------------------------------------------- Cartesian Forces: Max 0.006249315 RMS 0.001862053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003326 at pt 67 Maximum DWI gradient std dev = 0.014757461 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.90926 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109762 0.911205 0.386201 2 6 0 1.619976 -0.380822 -0.148292 3 1 0 -0.534129 1.772986 1.558345 4 6 0 -0.109908 0.827232 1.215639 5 6 0 0.803816 -1.583480 0.145490 6 6 0 -0.058711 -1.605458 1.201877 7 6 0 -0.520873 -0.360537 1.752671 8 1 0 1.015493 -2.477937 -0.441586 9 1 0 -0.505220 -2.530710 1.556688 10 1 0 -1.287755 -0.393794 2.529242 11 6 0 1.725866 2.086959 0.187860 12 1 0 2.635276 2.196653 -0.383812 13 1 0 1.368944 3.021631 0.593142 14 6 0 2.782589 -0.505115 -0.805387 15 1 0 3.449064 0.321072 -1.006723 16 1 0 3.149571 -1.446931 -1.188117 17 8 0 -0.652338 -0.808571 -1.213470 18 8 0 -2.714552 0.499625 -0.351064 19 16 0 -1.368101 0.368921 -0.796022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488401 0.000000 3 H 2.195214 3.491657 0.000000 4 C 1.477366 2.512409 1.091724 0.000000 5 C 2.524875 1.482838 3.879706 2.791351 0.000000 6 C 2.892101 2.478040 3.430303 2.433268 1.363961 7 C 2.478615 2.863093 2.142395 1.366781 2.415247 8 H 3.490044 2.202115 4.946858 3.864851 1.090651 9 H 3.978063 3.470653 4.303793 3.398288 2.145297 10 H 3.470409 3.952753 2.491090 2.145643 3.387078 11 C 1.342133 2.492821 2.661651 2.452204 3.784718 12 H 2.138338 2.780230 3.741202 3.459709 4.233651 13 H 2.136329 3.491337 2.472331 2.718436 4.661203 14 C 2.494834 1.341227 4.666646 3.771767 2.445931 15 H 2.785827 2.138954 4.955145 4.226271 3.457203 16 H 3.492864 2.134826 5.610754 4.644788 2.701799 17 O 2.936252 2.545778 3.789640 2.978364 2.137204 18 O 3.916418 4.427690 3.165681 3.057132 4.118835 19 S 2.798487 3.148059 2.865302 2.416584 3.068475 6 7 8 9 10 6 C 0.000000 7 C 1.437636 0.000000 8 H 2.148513 3.414465 0.000000 9 H 1.086900 2.179061 2.511664 0.000000 10 H 2.177287 1.091915 4.298189 2.474799 0.000000 11 C 4.224558 3.672424 4.662522 5.307947 4.551716 12 H 4.922197 4.589667 4.947608 5.998017 5.530504 13 H 4.880442 4.044129 5.607214 5.938805 4.740430 14 C 3.648678 4.180600 2.673389 4.526823 5.263064 15 H 4.570987 4.882545 3.751813 5.508185 5.954120 16 H 4.003782 4.827073 2.484868 4.697449 5.883682 17 O 2.611767 3.002667 2.482791 3.265147 3.818860 18 O 3.727800 3.158767 4.773606 4.207564 3.336182 19 S 3.099077 2.783117 3.729846 3.832449 3.412561 11 12 13 14 15 11 C 0.000000 12 H 1.079754 0.000000 13 H 1.079472 1.799617 0.000000 14 C 2.970193 2.738425 4.048729 0.000000 15 H 2.741313 2.137305 3.765566 1.080421 0.000000 16 H 4.050756 3.766577 5.129479 1.080822 1.802342 17 O 4.000459 4.530795 4.692535 3.472369 4.259148 18 O 4.746302 5.612631 4.891522 5.606645 6.200962 19 S 3.673188 4.420130 4.056854 4.241728 4.822009 16 17 18 19 16 H 0.000000 17 O 3.855212 0.000000 18 O 6.235196 2.589951 0.000000 19 S 4.884712 1.439815 1.424079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5302437 0.9228856 0.8496420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1780929078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 -0.000015 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313812672675E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.37D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000759263 -0.000478580 0.001147210 2 6 0.001090079 -0.000605670 0.001460950 3 1 0.000325478 0.000034382 0.000394436 4 6 0.003308585 0.000211486 0.004653339 5 6 0.005052030 -0.001920840 0.005061783 6 6 0.000427976 -0.000443963 0.000413549 7 6 -0.000107565 0.000233142 0.000525147 8 1 0.000628619 -0.000219623 0.000587944 9 1 -0.000170031 0.000051340 -0.000102333 10 1 -0.000150311 -0.000038379 -0.000144678 11 6 -0.000230443 -0.000233554 -0.000626084 12 1 -0.000131651 -0.000000747 -0.000205873 13 1 0.000007933 -0.000019444 -0.000028388 14 6 -0.000020040 0.000625368 -0.000682771 15 1 -0.000182787 0.000100105 -0.000291572 16 1 0.000077042 0.000058503 0.000011916 17 8 -0.004571960 0.001866217 -0.006777415 18 8 -0.000974173 0.001394443 -0.000074967 19 16 -0.005138043 -0.000614188 -0.005322194 ------------------------------------------------------------------- Cartesian Forces: Max 0.006777415 RMS 0.001987677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002196 at pt 45 Maximum DWI gradient std dev = 0.010086463 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 1.21238 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112615 0.909443 0.390371 2 6 0 1.623750 -0.382786 -0.143012 3 1 0 -0.521020 1.774037 1.574179 4 6 0 -0.098844 0.827410 1.231465 5 6 0 0.820451 -1.589776 0.162869 6 6 0 -0.056927 -1.607188 1.202895 7 6 0 -0.521256 -0.359184 1.754491 8 1 0 1.040194 -2.486265 -0.418112 9 1 0 -0.512277 -2.530012 1.553488 10 1 0 -1.294403 -0.395397 2.524596 11 6 0 1.725081 2.086202 0.185612 12 1 0 2.630293 2.196659 -0.392665 13 1 0 1.369079 3.020973 0.591561 14 6 0 2.782648 -0.502968 -0.807894 15 1 0 3.442376 0.326084 -1.018887 16 1 0 3.152623 -1.444576 -1.188225 17 8 0 -0.663903 -0.803725 -1.230619 18 8 0 -2.717185 0.503321 -0.351177 19 16 0 -1.374628 0.368008 -0.802952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488493 0.000000 3 H 2.194923 3.492945 0.000000 4 C 1.477092 2.514178 1.091690 0.000000 5 C 2.526502 1.481781 3.886718 2.798177 0.000000 6 C 2.891618 2.476954 3.433062 2.435127 1.360790 7 C 2.477856 2.863935 2.140828 1.363816 2.418222 8 H 3.491377 2.200191 4.955480 3.872848 1.090649 9 H 3.977809 3.471498 4.304107 3.398075 2.143369 10 H 3.471492 3.953721 2.491557 2.144017 3.387758 11 C 1.342313 2.492823 2.659048 2.450524 3.785722 12 H 2.138555 2.780107 3.738697 3.458443 4.233348 13 H 2.136542 3.491422 2.468372 2.715877 4.663022 14 C 2.493943 1.341476 4.666181 3.772518 2.444126 15 H 2.784618 2.139405 4.952682 4.225594 3.455655 16 H 3.492134 2.134789 5.611239 4.646382 2.699179 17 O 2.952722 2.567768 3.812108 3.006951 2.182428 18 O 3.922015 4.435339 3.185100 3.076605 4.142483 19 S 2.811325 3.160615 2.890729 2.444898 3.095820 6 7 8 9 10 6 C 0.000000 7 C 1.441310 0.000000 8 H 2.145719 3.418011 0.000000 9 H 1.087135 2.180132 2.509838 0.000000 10 H 2.178687 1.091847 4.299023 2.472115 0.000000 11 C 4.225110 3.672509 4.662725 5.309076 4.554829 12 H 4.923029 4.590738 4.945588 6.000390 5.534655 13 H 4.881301 4.043666 5.608678 5.939548 4.743663 14 C 3.650447 4.183572 2.668622 4.532281 5.266822 15 H 4.573726 4.885856 3.747094 5.514859 5.959352 16 H 4.005635 4.830636 2.478013 4.703899 5.887433 17 O 2.633622 3.021398 2.528844 3.279377 3.829609 18 O 3.734482 3.162255 4.802082 4.206005 3.331977 19 S 3.108240 2.792412 3.758502 3.833403 3.414937 11 12 13 14 15 11 C 0.000000 12 H 1.079821 0.000000 13 H 1.079503 1.799682 0.000000 14 C 2.968048 2.735619 4.046580 0.000000 15 H 2.738236 2.133233 3.762250 1.080317 0.000000 16 H 4.048667 3.763554 5.127357 1.080814 1.802184 17 O 4.008071 4.533894 4.699113 3.485378 4.264132 18 O 4.746302 5.609335 4.891306 5.609757 6.198180 19 S 3.679354 4.421729 4.063350 4.247537 4.822023 16 17 18 19 16 H 0.000000 17 O 3.870188 0.000000 18 O 6.240961 2.588002 0.000000 19 S 4.891820 1.435615 1.422979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5223399 0.9173523 0.8469484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7292579647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 -0.000026 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193461205004E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-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 6 0.000936164 -0.000519796 0.001377163 2 6 0.001290352 -0.000611047 0.001665546 3 1 0.000352972 0.000022269 0.000424738 4 6 0.003293597 0.000081002 0.004569334 5 6 0.004846919 -0.001745080 0.004989250 6 6 0.000407796 -0.000402661 0.000496299 7 6 -0.000102260 0.000139720 0.000559676 8 1 0.000645349 -0.000206961 0.000631129 9 1 -0.000142530 0.000038042 -0.000082789 10 1 -0.000138859 -0.000033455 -0.000123344 11 6 -0.000246007 -0.000256153 -0.000712824 12 1 -0.000144724 -0.000003503 -0.000223757 13 1 0.000001718 -0.000018319 -0.000047213 14 6 -0.000011338 0.000679700 -0.000770940 15 1 -0.000196624 0.000105854 -0.000305770 16 1 0.000076475 0.000068287 -0.000009408 17 8 -0.004424202 0.001722939 -0.006888634 18 8 -0.001071722 0.001532060 -0.000023385 19 16 -0.005373076 -0.000592897 -0.005525071 ------------------------------------------------------------------- Cartesian Forces: Max 0.006888634 RMS 0.002001414 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= -0.0004007724 Current lowest Hessian eigenvalue = 0.0000626834 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001367 at pt 45 Maximum DWI gradient std dev = 0.007779352 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 1.51553 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116022 0.907544 0.395291 2 6 0 1.628163 -0.384776 -0.137065 3 1 0 -0.506956 1.774677 1.591089 4 6 0 -0.087841 0.827271 1.246888 5 6 0 0.836436 -1.595428 0.179845 6 6 0 -0.055300 -1.608742 1.204337 7 6 0 -0.521622 -0.358303 1.756442 8 1 0 1.065648 -2.494587 -0.393361 9 1 0 -0.518150 -2.529580 1.550943 10 1 0 -1.300453 -0.396821 2.520588 11 6 0 1.724237 2.085388 0.183100 12 1 0 2.624919 2.196576 -0.402174 13 1 0 1.368930 3.020375 0.589220 14 6 0 2.782716 -0.500677 -0.810676 15 1 0 3.435294 0.331355 -1.031547 16 1 0 3.155571 -1.441861 -1.189201 17 8 0 -0.675051 -0.799271 -1.247990 18 8 0 -2.720017 0.507343 -0.351173 19 16 0 -1.381446 0.367143 -0.810093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488551 0.000000 3 H 2.194518 3.494065 0.000000 4 C 1.476803 2.515762 1.091654 0.000000 5 C 2.527737 1.480858 3.892803 2.803986 0.000000 6 C 2.891064 2.476187 3.435272 2.436603 1.358291 7 C 2.477292 2.864899 2.139430 1.361396 2.420838 8 H 3.492708 2.198502 4.963641 3.880166 1.090683 9 H 3.977420 3.472206 4.304459 3.397950 2.141834 10 H 3.472406 3.954751 2.491788 2.142695 3.388515 11 C 1.342485 2.492679 2.656539 2.449108 3.786371 12 H 2.138767 2.779781 3.736273 3.457379 4.232813 13 H 2.136732 3.491382 2.464640 2.713745 4.664416 14 C 2.493053 1.341707 4.665582 3.773210 2.442870 15 H 2.783323 2.139781 4.950023 4.224888 3.454566 16 H 3.491430 2.134805 5.611616 4.647926 2.697454 17 O 2.970107 2.590512 3.835862 3.035600 2.226470 18 O 3.928430 4.443916 3.205645 3.095885 4.165571 19 S 2.825301 3.174286 2.917458 2.473115 3.122605 6 7 8 9 10 6 C 0.000000 7 C 1.444255 0.000000 8 H 2.143334 3.421225 0.000000 9 H 1.087340 2.180982 2.507979 0.000000 10 H 2.179834 1.091779 4.300018 2.469994 0.000000 11 C 4.225669 3.672998 4.662855 5.310106 4.557847 12 H 4.923911 4.592140 4.943522 6.002508 5.538663 13 H 4.882164 4.043768 5.610013 5.940369 4.746895 14 C 3.652728 4.186766 2.664235 4.537555 5.270709 15 H 4.576833 4.889345 3.742787 5.521225 5.964495 16 H 4.008313 4.834528 2.471715 4.710388 5.891587 17 O 2.655794 3.040494 2.575755 3.294330 3.841259 18 O 3.741410 3.166122 4.831627 4.205849 3.328616 19 S 3.117806 2.802262 3.788328 3.835463 3.418133 11 12 13 14 15 11 C 0.000000 12 H 1.079878 0.000000 13 H 1.079526 1.799727 0.000000 14 C 2.965755 2.732572 4.044293 0.000000 15 H 2.734907 2.128818 3.758666 1.080241 0.000000 16 H 4.046408 3.760217 5.125078 1.080800 1.802053 17 O 4.015702 4.536552 4.705624 3.498078 4.268501 18 O 4.746269 5.605751 4.890721 5.613138 6.195299 19 S 3.685657 4.423141 4.069678 4.253628 4.821960 16 17 18 19 16 H 0.000000 17 O 3.884591 0.000000 18 O 6.246937 2.587162 0.000000 19 S 4.899055 1.432225 1.421983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5143778 0.9116573 0.8441768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2726772278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 -0.000037 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.748149881929E-03 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.54D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001068663 -0.000532204 0.001537286 2 6 0.001429001 -0.000592543 0.001789515 3 1 0.000360683 0.000009006 0.000431079 4 6 0.003158302 -0.000037796 0.004328940 5 6 0.004510375 -0.001534268 0.004760731 6 6 0.000395172 -0.000359825 0.000556946 7 6 -0.000084533 0.000055174 0.000570326 8 1 0.000629971 -0.000183593 0.000642083 9 1 -0.000113511 0.000026524 -0.000063772 10 1 -0.000123803 -0.000028627 -0.000103463 11 6 -0.000257723 -0.000268501 -0.000760364 12 1 -0.000150545 -0.000006958 -0.000228719 13 1 -0.000006341 -0.000016204 -0.000064875 14 6 -0.000014989 0.000695131 -0.000817652 15 1 -0.000201220 0.000104742 -0.000303392 16 1 0.000069480 0.000074072 -0.000031460 17 8 -0.004165964 0.001570433 -0.006739694 18 8 -0.001102752 0.001603438 0.000016781 19 16 -0.005400268 -0.000578000 -0.005520295 ------------------------------------------------------------------- Cartesian Forces: Max 0.006739694 RMS 0.001949821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000810 at pt 45 Maximum DWI gradient std dev = 0.006320091 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.81869 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.119937 0.905544 0.400882 2 6 0 1.633146 -0.386771 -0.130531 3 1 0 -0.492274 1.774915 1.608689 4 6 0 -0.076953 0.826824 1.261895 5 6 0 0.851836 -1.600513 0.196479 6 6 0 -0.053720 -1.610168 1.206147 7 6 0 -0.521927 -0.357805 1.758498 8 1 0 1.091397 -2.502699 -0.367771 9 1 0 -0.522974 -2.529387 1.548978 10 1 0 -1.305991 -0.398112 2.517085 11 6 0 1.723326 2.084527 0.180379 12 1 0 2.619248 2.196382 -0.412118 13 1 0 1.368426 3.019854 0.586113 14 6 0 2.782762 -0.498302 -0.813680 15 1 0 3.427929 0.336748 -1.044457 16 1 0 3.158269 -1.438863 -1.191077 17 8 0 -0.685882 -0.795088 -1.265502 18 8 0 -2.722984 0.511654 -0.351078 19 16 0 -1.388508 0.366290 -0.817420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488577 0.000000 3 H 2.194043 3.495022 0.000000 4 C 1.476512 2.517162 1.091619 0.000000 5 C 2.528632 1.480050 3.898010 2.808866 0.000000 6 C 2.890455 2.475667 3.437027 2.437741 1.356303 7 C 2.476871 2.865940 2.138180 1.359398 2.423109 8 H 3.493961 2.197026 4.971155 3.886718 1.090737 9 H 3.976938 3.472810 4.304825 3.397868 2.140599 10 H 3.473177 3.955821 2.491860 2.141613 3.389277 11 C 1.342647 2.492411 2.654206 2.447958 3.786724 12 H 2.138964 2.779275 3.734014 3.456517 4.232085 13 H 2.136906 3.491239 2.461247 2.712044 4.665456 14 C 2.492174 1.341920 4.664895 3.773850 2.442082 15 H 2.781970 2.140090 4.947271 4.224173 3.453861 16 H 3.490756 2.134867 5.611909 4.649417 2.696493 17 O 2.988305 2.613957 3.860488 3.064169 2.269510 18 O 3.935561 4.453277 3.226853 3.114883 4.188127 19 S 2.840309 3.188936 2.945075 2.501164 3.148881 6 7 8 9 10 6 C 0.000000 7 C 1.446625 0.000000 8 H 2.141290 3.424092 0.000000 9 H 1.087518 2.181667 2.506159 0.000000 10 H 2.180784 1.091711 4.301064 2.468335 0.000000 11 C 4.226212 3.673773 4.662880 5.311039 4.560751 12 H 4.924771 4.593738 4.941422 6.004361 5.542484 13 H 4.883037 4.044318 5.611171 5.941261 4.750122 14 C 3.655350 4.190085 2.660293 4.542615 5.274650 15 H 4.580129 4.892885 3.738949 5.527230 5.969472 16 H 4.011596 4.838650 2.466078 4.716852 5.896036 17 O 2.678252 3.059849 2.623086 3.309929 3.853581 18 O 3.748607 3.170319 4.861698 4.206922 3.325944 19 S 3.127758 2.812585 3.818797 3.838481 3.421994 11 12 13 14 15 11 C 0.000000 12 H 1.079927 0.000000 13 H 1.079542 1.799758 0.000000 14 C 2.963371 2.729343 4.041930 0.000000 15 H 2.731415 2.124160 3.754913 1.080188 0.000000 16 H 4.044037 3.756638 5.122705 1.080782 1.801946 17 O 4.023312 4.538837 4.711947 3.510515 4.272394 18 O 4.746161 5.601918 4.889686 5.616694 6.192342 19 S 3.692080 4.424435 4.075782 4.259933 4.821875 16 17 18 19 16 H 0.000000 17 O 3.898395 0.000000 18 O 6.252940 2.587186 0.000000 19 S 4.906260 1.429426 1.421067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5064107 0.9058473 0.8413440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8121532628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000199 -0.000027 0.000112 Rot= 1.000000 0.000065 -0.000045 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391177123731E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001154220 -0.000521722 0.001628064 2 6 0.001509337 -0.000559548 0.001843466 3 1 0.000353423 -0.000003246 0.000419952 4 6 0.002957475 -0.000133174 0.004012045 5 6 0.004132189 -0.001328383 0.004459300 6 6 0.000398135 -0.000322032 0.000597846 7 6 -0.000054880 -0.000011720 0.000563686 8 1 0.000594770 -0.000156183 0.000629405 9 1 -0.000086648 0.000017358 -0.000047092 10 1 -0.000108139 -0.000024542 -0.000086980 11 6 -0.000266438 -0.000272266 -0.000770596 12 1 -0.000150550 -0.000010327 -0.000223472 13 1 -0.000015024 -0.000013970 -0.000079040 14 6 -0.000027717 0.000677378 -0.000826700 15 1 -0.000198806 0.000098621 -0.000289825 16 1 0.000058555 0.000075741 -0.000050590 17 8 -0.003874088 0.001428762 -0.006443932 18 8 -0.001086773 0.001621254 0.000044169 19 16 -0.005289041 -0.000562003 -0.005379705 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443932 RMS 0.001861896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005505184 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 2.12186 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.124303 0.903476 0.407045 2 6 0 1.638623 -0.388754 -0.123493 3 1 0 -0.477263 1.774774 1.626650 4 6 0 -0.066219 0.826101 1.276482 5 6 0 0.866742 -1.605119 0.212825 6 6 0 -0.052083 -1.611506 1.208287 7 6 0 -0.522126 -0.357613 1.760639 8 1 0 1.117113 -2.510474 -0.341694 9 1 0 -0.526858 -2.529402 1.547533 10 1 0 -1.311079 -0.399311 2.513966 11 6 0 1.722340 2.083632 0.177519 12 1 0 2.613372 2.196075 -0.422276 13 1 0 1.367521 3.019411 0.582304 14 6 0 2.782765 -0.495908 -0.816845 15 1 0 3.420377 0.342128 -1.057421 16 1 0 3.160613 -1.435684 -1.193795 17 8 0 -0.696500 -0.791086 -1.283119 18 8 0 -2.726039 0.516212 -0.350914 19 16 0 -1.395780 0.365437 -0.824909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488574 0.000000 3 H 2.193538 3.495830 0.000000 4 C 1.476229 2.518390 1.091584 0.000000 5 C 2.529250 1.479342 3.902426 2.812937 0.000000 6 C 2.889810 2.475327 3.438415 2.438601 1.354705 7 C 2.476547 2.867012 2.137063 1.357732 2.425068 8 H 3.495098 2.195741 4.977927 3.892493 1.090800 9 H 3.976392 3.473328 4.305188 3.397802 2.139595 10 H 3.473824 3.956898 2.491831 2.140718 3.390004 11 C 1.342796 2.492049 2.652099 2.447049 3.786843 12 H 2.139139 2.778624 3.731973 3.455839 4.231211 13 H 2.137066 3.491022 2.458253 2.710738 4.666216 14 C 2.491321 1.342118 4.664166 3.774445 2.441661 15 H 2.780599 2.140341 4.944523 4.223469 3.453455 16 H 3.490117 2.134962 5.612138 4.650848 2.696133 17 O 3.007244 2.638067 3.885673 3.092589 2.311757 18 O 3.943299 4.463290 3.248343 3.133543 4.210217 19 S 2.856224 3.204432 2.973221 2.528990 3.174742 6 7 8 9 10 6 C 0.000000 7 C 1.448544 0.000000 8 H 2.139533 3.426619 0.000000 9 H 1.087673 2.182225 2.504432 0.000000 10 H 2.181578 1.091644 4.302083 2.467039 0.000000 11 C 4.226713 3.674721 4.662799 5.311865 4.563509 12 H 4.925552 4.595409 4.939321 6.005941 5.546067 13 H 4.883904 4.045186 5.612138 5.942193 4.753301 14 C 3.658152 4.193429 2.656810 4.547415 5.278559 15 H 4.583459 4.896369 3.735590 5.532824 5.974212 16 H 4.015262 4.842880 2.461126 4.723192 5.900643 17 O 2.701012 3.079410 2.670537 3.326126 3.866400 18 O 3.756106 3.174817 4.891905 4.209069 3.323827 19 S 3.138106 2.823319 3.849544 3.842343 3.426382 11 12 13 14 15 11 C 0.000000 12 H 1.079970 0.000000 13 H 1.079550 1.799780 0.000000 14 C 2.960961 2.726014 4.039554 0.000000 15 H 2.727864 2.119383 3.751101 1.080154 0.000000 16 H 4.041624 3.752918 5.120310 1.080759 1.801858 17 O 4.030912 4.540863 4.718037 3.522758 4.275955 18 O 4.745959 5.597888 4.888163 5.620356 6.189337 19 S 3.698612 4.425681 4.081624 4.266405 4.821822 16 17 18 19 16 H 0.000000 17 O 3.911624 0.000000 18 O 6.258836 2.587869 0.000000 19 S 4.913332 1.427058 1.420210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4984705 0.8999580 0.8384582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3500831042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000205 -0.000028 0.000112 Rot= 1.000000 0.000068 -0.000052 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146735475511E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001196266 -0.000494779 0.001657210 2 6 0.001539674 -0.000518673 0.001840592 3 1 0.000335946 -0.000013396 0.000397382 4 6 0.002725532 -0.000202420 0.003664744 5 6 0.003757525 -0.001143865 0.004130720 6 6 0.000417151 -0.000290519 0.000624144 7 6 -0.000015137 -0.000060567 0.000545892 8 1 0.000549343 -0.000128979 0.000601230 9 1 -0.000062824 0.000010379 -0.000032797 10 1 -0.000092917 -0.000021254 -0.000073836 11 6 -0.000271574 -0.000269238 -0.000748076 12 1 -0.000146222 -0.000013020 -0.000210885 13 1 -0.000023223 -0.000012199 -0.000088364 14 6 -0.000044553 0.000633822 -0.000803779 15 1 -0.000191515 0.000089153 -0.000269632 16 1 0.000046078 0.000073751 -0.000064536 17 8 -0.003588263 0.001301386 -0.006076354 18 8 -0.001041536 0.001597389 0.000060693 19 16 -0.005089752 -0.000536969 -0.005154349 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076354 RMS 0.001755253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005156229 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 2.42504 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.129050 0.901372 0.413672 2 6 0 1.644518 -0.390711 -0.116041 3 1 0 -0.462166 1.774289 1.644705 4 6 0 -0.055670 0.825141 1.290645 5 6 0 0.881246 -1.609327 0.228930 6 6 0 -0.050287 -1.612785 1.210739 7 6 0 -0.522165 -0.357667 1.762851 8 1 0 1.142583 -2.517844 -0.315391 9 1 0 -0.529866 -2.529596 1.546581 10 1 0 -1.315748 -0.400448 2.511142 11 6 0 1.721281 2.082714 0.174599 12 1 0 2.607373 2.195673 -0.432445 13 1 0 1.366197 3.019029 0.577916 14 6 0 2.782713 -0.493561 -0.820097 15 1 0 3.412725 0.347378 -1.070289 16 1 0 3.162548 -1.432437 -1.197221 17 8 0 -0.707012 -0.787207 -1.300837 18 8 0 -2.729150 0.520972 -0.350698 19 16 0 -1.403230 0.364589 -0.832538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488550 0.000000 3 H 2.193033 3.496507 0.000000 4 C 1.475959 2.519464 1.091549 0.000000 5 C 2.529653 1.478720 3.906152 2.816324 0.000000 6 C 2.889141 2.475110 3.439511 2.439241 1.353409 7 C 2.476282 2.868072 2.136069 1.356330 2.426752 8 H 3.496106 2.194624 4.983934 3.897526 1.090865 9 H 3.975805 3.473771 4.305535 3.397738 2.138770 10 H 3.474357 3.957948 2.491745 2.139971 3.390672 11 C 1.342930 2.491625 2.650241 2.446345 3.786789 12 H 2.139291 2.777874 3.730172 3.455314 4.230242 13 H 2.137215 3.490754 2.455673 2.709767 4.666760 14 C 2.490507 1.342298 4.663436 3.775000 2.441509 15 H 2.779248 2.140542 4.941867 4.222799 3.453266 16 H 3.489521 2.135079 5.612324 4.652211 2.696208 17 O 3.026874 2.662826 3.911193 3.120847 2.353430 18 O 3.951541 4.473835 3.269810 3.151828 4.231915 19 S 2.872911 3.220654 3.001597 2.556546 3.200295 6 7 8 9 10 6 C 0.000000 7 C 1.450109 0.000000 8 H 2.138024 3.428825 0.000000 9 H 1.087809 2.182683 2.502831 0.000000 10 H 2.182246 1.091578 4.303027 2.466020 0.000000 11 C 4.227144 3.675738 4.662630 5.312570 4.566078 12 H 4.926211 4.597050 4.937262 6.007244 5.549362 13 H 4.884731 4.046240 5.612929 5.943114 4.756366 14 C 3.660990 4.196701 2.653767 4.551899 5.282348 15 H 4.586696 4.899706 3.732682 5.537961 5.978657 16 H 4.019093 4.847088 2.456826 4.729285 5.905259 17 O 2.724130 3.099171 2.717942 3.342917 3.879604 18 O 3.763949 3.179604 4.921989 4.212183 3.322176 19 S 3.148880 2.834426 3.880339 3.846983 3.431199 11 12 13 14 15 11 C 0.000000 12 H 1.080010 0.000000 13 H 1.079553 1.799795 0.000000 14 C 2.958590 2.722682 4.037233 0.000000 15 H 2.724357 2.114623 3.747342 1.080134 0.000000 16 H 4.039236 3.749171 5.117962 1.080733 1.801788 17 O 4.038560 4.542777 4.723911 3.534900 4.279330 18 O 4.745663 5.593727 4.886152 5.624078 6.186322 19 S 3.705246 4.426949 4.087194 4.273020 4.821851 16 17 18 19 16 H 0.000000 17 O 3.924354 0.000000 18 O 6.264545 2.589042 0.000000 19 S 4.920227 1.425012 1.419397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4905739 0.8940144 0.8355204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8877513644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 -0.000057 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247288319400E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001201234 -0.000457386 0.001635644 2 6 0.001529834 -0.000474327 0.001793824 3 1 0.000312151 -0.000021111 0.000368011 4 6 0.002483315 -0.000247730 0.003312471 5 6 0.003406041 -0.000984769 0.003799225 6 6 0.000449256 -0.000264623 0.000641202 7 6 0.000032032 -0.000094262 0.000522384 8 1 0.000500172 -0.000104178 0.000564035 9 1 -0.000041839 0.000005142 -0.000020285 10 1 -0.000078386 -0.000018700 -0.000063219 11 6 -0.000271857 -0.000261130 -0.000698897 12 1 -0.000138819 -0.000014739 -0.000193489 13 1 -0.000030113 -0.000011142 -0.000092464 14 6 -0.000060540 0.000572339 -0.000755393 15 1 -0.000181084 0.000077707 -0.000246132 16 1 0.000033941 0.000068890 -0.000072441 17 8 -0.003327147 0.001186978 -0.005683395 18 8 -0.000980356 0.001542297 0.000069148 19 16 -0.004837839 -0.000499254 -0.004880230 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683395 RMS 0.001640559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005106844 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 2.72822 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134110 0.899261 0.420652 2 6 0 1.650758 -0.392633 -0.108260 3 1 0 -0.447177 1.773496 1.662633 4 6 0 -0.045332 0.823984 1.304371 5 6 0 0.895432 -1.613207 0.244828 6 6 0 -0.048238 -1.614030 1.213504 7 6 0 -0.521991 -0.357921 1.765131 8 1 0 1.167681 -2.524788 -0.289050 9 1 0 -0.532018 -2.529947 1.546131 10 1 0 -1.319996 -0.401552 2.508561 11 6 0 1.720159 2.081781 0.171704 12 1 0 2.601329 2.195200 -0.442441 13 1 0 1.364467 3.018685 0.573111 14 6 0 2.782610 -0.491322 -0.823362 15 1 0 3.405045 0.352393 -1.082952 16 1 0 3.164070 -1.429233 -1.201169 17 8 0 -0.717528 -0.783411 -1.318678 18 8 0 -2.732298 0.525890 -0.350445 19 16 0 -1.410838 0.363762 -0.840290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488510 0.000000 3 H 2.192550 3.497071 0.000000 4 C 1.475707 2.520398 1.091514 0.000000 5 C 2.529896 1.478171 3.909287 2.819143 0.000000 6 C 2.888459 2.474966 3.440379 2.439709 1.352348 7 C 2.476046 2.869083 2.135191 1.355140 2.428199 8 H 3.496987 2.193658 4.989196 3.901880 1.090929 9 H 3.975193 3.474138 4.305856 3.397671 2.138087 10 H 3.474783 3.958940 2.491634 2.139341 3.391270 11 C 1.343050 2.491169 2.648633 2.445802 3.786616 12 H 2.139420 2.777074 3.728614 3.454910 4.229230 13 H 2.137350 3.490460 2.453488 2.709056 4.667138 14 C 2.489747 1.342460 4.662734 3.775518 2.441536 15 H 2.777955 2.140703 4.939371 4.222181 3.453222 16 H 3.488972 2.135206 5.612481 4.653492 2.696567 17 O 3.047166 2.688233 3.936887 3.148960 2.394734 18 O 3.960190 4.484809 3.291015 3.169709 4.253293 19 S 2.890242 3.237495 3.029953 2.583792 3.225642 6 7 8 9 10 6 C 0.000000 7 C 1.451394 0.000000 8 H 2.136728 3.430738 0.000000 9 H 1.087928 2.183062 2.501378 0.000000 10 H 2.182806 1.091514 4.303870 2.465207 0.000000 11 C 4.227481 3.676737 4.662403 5.313134 4.568412 12 H 4.926723 4.598579 4.935297 6.008269 5.552326 13 H 4.885477 4.047357 5.613567 5.943966 4.759236 14 C 3.663741 4.199819 2.651126 4.556012 5.285938 15 H 4.589738 4.902829 3.730181 5.542601 5.982759 16 H 4.022900 4.851154 2.453115 4.735008 5.909744 17 O 2.747694 3.119159 2.765237 3.360346 3.893140 18 O 3.772184 3.184688 4.951791 4.216203 3.320943 19 S 3.160129 2.845891 3.911054 3.852387 3.436388 11 12 13 14 15 11 C 0.000000 12 H 1.080045 0.000000 13 H 1.079552 1.799806 0.000000 14 C 2.956318 2.719441 4.035023 0.000000 15 H 2.720989 2.110012 3.743743 1.080124 0.000000 16 H 4.036940 3.745512 5.115722 1.080708 1.801732 17 O 4.046342 4.544747 4.729640 3.547057 4.282665 18 O 4.745293 5.589511 4.883693 5.627839 6.183336 19 S 3.711989 4.428311 4.092509 4.279773 4.822006 16 17 18 19 16 H 0.000000 17 O 3.936711 0.000000 18 O 6.270039 2.590568 0.000000 19 S 4.926952 1.423215 1.418622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4827292 0.8880317 0.8325261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4256362798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 -0.000060 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340539811555E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001176564 -0.000414609 0.001574978 2 6 0.001489309 -0.000429390 0.001714768 3 1 0.000284891 -0.000026456 0.000335085 4 6 0.002242964 -0.000273361 0.002968817 5 6 0.003084223 -0.000849592 0.003477065 6 6 0.000490257 -0.000243366 0.000653499 7 6 0.000083657 -0.000116469 0.000497634 8 1 0.000451154 -0.000082581 0.000522407 9 1 -0.000023234 0.000001167 -0.000008890 10 1 -0.000064563 -0.000016754 -0.000054213 11 6 -0.000265940 -0.000249472 -0.000629754 12 1 -0.000129275 -0.000015454 -0.000173302 13 1 -0.000035192 -0.000010789 -0.000091716 14 6 -0.000071749 0.000500428 -0.000688109 15 1 -0.000168759 0.000065380 -0.000221476 16 1 0.000023421 0.000062061 -0.000074559 17 8 -0.003097521 0.001083531 -0.005292015 18 8 -0.000912238 0.001464910 0.000072203 19 16 -0.004557968 -0.000449184 -0.004582424 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292015 RMS 0.001524327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005224805 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 3.03141 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139414 0.897166 0.427879 2 6 0 1.657276 -0.394510 -0.100236 3 1 0 -0.432463 1.772436 1.680242 4 6 0 -0.035232 0.822669 1.317643 5 6 0 0.909369 -1.616816 0.260544 6 6 0 -0.045848 -1.615261 1.216599 7 6 0 -0.521553 -0.358339 1.767489 8 1 0 1.192336 -2.531303 -0.262806 9 1 0 -0.533298 -2.530442 1.546225 10 1 0 -1.323799 -0.402643 2.506208 11 6 0 1.718996 2.080842 0.168918 12 1 0 2.595319 2.194688 -0.452099 13 1 0 1.362369 3.018348 0.568072 14 6 0 2.782472 -0.489241 -0.826561 15 1 0 3.397406 0.357095 -1.095324 16 1 0 3.165217 -1.426173 -1.205427 17 8 0 -0.728156 -0.779674 -1.336675 18 8 0 -2.735470 0.530922 -0.350163 19 16 0 -1.418586 0.362977 -0.848155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488460 0.000000 3 H 2.192101 3.497537 0.000000 4 C 1.475474 2.521208 1.091479 0.000000 5 C 2.530025 1.477687 3.911915 2.821492 0.000000 6 C 2.887770 2.474857 3.441065 2.440047 1.351474 7 C 2.475815 2.870018 2.134420 1.354123 2.429441 8 H 3.497749 2.192825 4.993754 3.905621 1.090987 9 H 3.974564 3.474428 4.306145 3.397598 2.137516 10 H 3.475107 3.959851 2.491519 2.138803 3.391793 11 C 1.343154 2.490707 2.647261 2.445380 3.786365 12 H 2.139529 2.776271 3.727284 3.454595 4.228221 13 H 2.137470 3.490159 2.451661 2.708533 4.667390 14 C 2.489053 1.342605 4.662086 3.776000 2.441667 15 H 2.776752 2.140832 4.937090 4.221632 3.453264 16 H 3.488477 2.135336 5.612618 4.654680 2.697085 17 O 3.068103 2.714299 3.962636 3.176956 2.435857 18 O 3.969158 4.496121 3.311758 3.187158 4.274411 19 S 2.908090 3.254858 3.058072 2.610683 3.250872 6 7 8 9 10 6 C 0.000000 7 C 1.452457 0.000000 8 H 2.135619 3.432388 0.000000 9 H 1.088033 2.183375 2.500082 0.000000 10 H 2.183276 1.091452 4.304598 2.464546 0.000000 11 C 4.227705 3.677647 4.662149 5.313543 4.570472 12 H 4.927071 4.599936 4.933476 6.009027 5.554925 13 H 4.886102 4.048429 5.614080 5.944696 4.761832 14 C 3.666308 4.202715 2.648842 4.559709 5.289263 15 H 4.592513 4.905689 3.728037 5.546719 5.986486 16 H 4.026524 4.854974 2.449919 4.740254 5.913975 17 O 2.771815 3.139433 2.812417 3.378501 3.907005 18 O 3.780862 3.190088 4.981216 4.221113 3.320122 19 S 3.171915 2.857719 3.941624 3.858583 3.441934 11 12 13 14 15 11 C 0.000000 12 H 1.080077 0.000000 13 H 1.079548 1.799814 0.000000 14 C 2.954198 2.716381 4.032974 0.000000 15 H 2.717844 2.105667 3.740392 1.080122 0.000000 16 H 4.034790 3.742048 5.113641 1.080682 1.801688 17 O 4.054369 4.546954 4.735327 3.559364 4.286112 18 O 4.744888 5.585323 4.880853 5.631640 6.180425 19 S 3.718860 4.429838 4.097610 4.286681 4.822335 16 17 18 19 16 H 0.000000 17 O 3.948865 0.000000 18 O 6.275333 2.592330 0.000000 19 S 4.933553 1.421617 1.417880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4749400 0.8820173 0.8294669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9636746476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 -0.000061 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426563623603E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001129536 -0.000370366 0.001486225 2 6 0.001426477 -0.000385695 0.001613454 3 1 0.000256118 -0.000029678 0.000300747 4 6 0.002011270 -0.000283841 0.002640828 5 6 0.002792289 -0.000734867 0.003169971 6 6 0.000535891 -0.000225911 0.000664267 7 6 0.000136860 -0.000130647 0.000474940 8 1 0.000404380 -0.000064268 0.000479291 9 1 -0.000006636 -0.000001947 0.000001863 10 1 -0.000051465 -0.000015303 -0.000046082 11 6 -0.000252815 -0.000235546 -0.000547289 12 1 -0.000118250 -0.000015313 -0.000151832 13 1 -0.000038242 -0.000010967 -0.000086970 14 6 -0.000075678 0.000424610 -0.000608123 15 1 -0.000155381 0.000053029 -0.000196912 16 1 0.000015205 0.000054118 -0.000071829 17 8 -0.002899539 0.000989429 -0.004916519 18 8 -0.000842812 0.001372718 0.000072043 19 16 -0.004267209 -0.000389555 -0.004278074 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916519 RMS 0.001410553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005419340 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 3.33461 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144895 0.895104 0.435249 2 6 0 1.664010 -0.396338 -0.092051 3 1 0 -0.418169 1.771145 1.697359 4 6 0 -0.025398 0.821227 1.330433 5 6 0 0.923108 -1.620198 0.276088 6 6 0 -0.043037 -1.616495 1.220053 7 6 0 -0.520800 -0.358896 1.769944 8 1 0 1.216504 -2.537401 -0.236767 9 1 0 -0.533665 -2.531073 1.546933 10 1 0 -1.327115 -0.403739 2.504097 11 6 0 1.717823 2.079900 0.166325 12 1 0 2.589428 2.194165 -0.461269 13 1 0 1.359967 3.017991 0.562984 14 6 0 2.782329 -0.487361 -0.829618 15 1 0 3.389877 0.361420 -1.107328 16 1 0 3.166060 -1.423338 -1.209777 17 8 0 -0.739000 -0.775979 -1.354869 18 8 0 -2.738664 0.536027 -0.349857 19 16 0 -1.426464 0.362254 -0.856127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488405 0.000000 3 H 2.191697 3.497919 0.000000 4 C 1.475262 2.521908 1.091443 0.000000 5 C 2.530072 1.477259 3.914108 2.823448 0.000000 6 C 2.887080 2.474754 3.441606 2.440284 1.350748 7 C 2.475574 2.870857 2.133747 1.353249 2.430506 8 H 3.498403 2.192112 4.997656 3.908813 1.091038 9 H 3.973927 3.474642 4.306396 3.397517 2.137037 10 H 3.475336 3.960664 2.491412 2.138340 3.392240 11 C 1.343244 2.490262 2.646102 2.445040 3.786072 12 H 2.139621 2.775505 3.726158 3.454340 4.227255 13 H 2.137573 3.489864 2.450142 2.708133 4.667542 14 C 2.488431 1.342732 4.661507 3.776447 2.441845 15 H 2.775664 2.140936 4.935059 4.221161 3.453346 16 H 3.488036 2.135462 5.612741 4.655764 2.697663 17 O 3.089678 2.741039 3.988342 3.204863 2.476960 18 O 3.978362 4.507694 3.331862 3.204142 4.295309 19 S 2.926341 3.272660 3.085761 2.637174 3.276051 6 7 8 9 10 6 C 0.000000 7 C 1.453339 0.000000 8 H 2.134675 3.433803 0.000000 9 H 1.088126 2.183633 2.498944 0.000000 10 H 2.183667 1.091391 4.305211 2.463995 0.000000 11 C 4.227801 3.678417 4.661895 5.313788 4.572230 12 H 4.927256 4.601081 4.931839 6.009531 5.557140 13 H 4.886576 4.049371 5.614495 5.945259 4.764091 14 C 3.668622 4.205340 2.646874 4.562956 5.292275 15 H 4.594970 4.908253 3.726203 5.550298 5.989814 16 H 4.029849 4.858468 2.447172 4.744944 5.917859 17 O 2.796616 3.160067 2.859503 3.397496 3.921232 18 O 3.790036 3.195834 5.010200 4.226930 3.319741 19 S 3.184312 2.869936 3.972013 3.865635 3.447857 11 12 13 14 15 11 C 0.000000 12 H 1.080105 0.000000 13 H 1.079543 1.799821 0.000000 14 C 2.952271 2.713573 4.031122 0.000000 15 H 2.714982 2.101682 3.737358 1.080124 0.000000 16 H 4.032831 3.738864 5.111757 1.080659 1.801653 17 O 4.062764 4.549584 4.741101 3.571967 4.289823 18 O 4.744498 5.581254 4.877725 5.635500 6.177642 19 S 3.725889 4.431613 4.102561 4.293773 4.822887 16 17 18 19 16 H 0.000000 17 O 3.961013 0.000000 18 O 6.280473 2.594237 0.000000 19 S 4.940109 1.420185 1.417172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4672083 0.8759729 0.8263318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5014833746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 -0.000061 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505620495420E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=2.61D-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 6 0.001066679 -0.000327452 0.001379122 2 6 0.001348341 -0.000344357 0.001498301 3 1 0.000227118 -0.000031073 0.000266390 4 6 0.001791873 -0.000283158 0.002332112 5 6 0.002527870 -0.000636922 0.002880182 6 6 0.000582318 -0.000211607 0.000675395 7 6 0.000189099 -0.000139627 0.000456354 8 1 0.000360826 -0.000049010 0.000436438 9 1 0.000008185 -0.000004495 0.000012218 10 1 -0.000039157 -0.000014266 -0.000038350 11 6 -0.000232081 -0.000220373 -0.000457573 12 1 -0.000106189 -0.000014553 -0.000130193 13 1 -0.000039271 -0.000011444 -0.000079290 14 6 -0.000071283 0.000350062 -0.000520900 15 1 -0.000141480 0.000041306 -0.000173151 16 1 0.000009514 0.000045805 -0.000065493 17 8 -0.002729833 0.000903580 -0.004563234 18 8 -0.000775335 0.001271898 0.000070303 19 16 -0.003977195 -0.000324315 -0.003978632 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563234 RMS 0.001301663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005629817 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 3.63779 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150493 0.893090 0.442671 2 6 0 1.670902 -0.398111 -0.083780 3 1 0 -0.404429 1.769663 1.713817 4 6 0 -0.015860 0.819685 1.342705 5 6 0 0.936681 -1.623384 0.291456 6 6 0 -0.039734 -1.617747 1.223908 7 6 0 -0.519688 -0.359575 1.772524 8 1 0 1.240151 -2.543094 -0.211030 9 1 0 -0.533062 -2.531841 1.548344 10 1 0 -1.329892 -0.404858 2.502268 11 6 0 1.716683 2.078957 0.163999 12 1 0 2.583748 2.193652 -0.469814 13 1 0 1.357346 3.017587 0.558020 14 6 0 2.782222 -0.485709 -0.832459 15 1 0 3.382529 0.365331 -1.118888 16 1 0 3.166696 -1.420788 -1.214015 17 8 0 -0.750156 -0.772317 -1.373301 18 8 0 -2.741878 0.541166 -0.349528 19 16 0 -1.434463 0.361617 -0.864203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488346 0.000000 3 H 2.191341 3.498228 0.000000 4 C 1.475069 2.522509 1.091407 0.000000 5 C 2.530063 1.476880 3.915923 2.825074 0.000000 6 C 2.886394 2.474638 3.442029 2.440443 1.350142 7 C 2.475315 2.871591 2.133164 1.352495 2.431416 8 H 3.498961 2.191505 5.000956 3.911514 1.091080 9 H 3.973288 3.474779 4.306607 3.397427 2.136634 10 H 3.475474 3.961370 2.491321 2.137937 3.392616 11 C 1.343320 2.489850 2.645130 2.444753 3.785759 12 H 2.139698 2.774805 3.725213 3.454124 4.226360 13 H 2.137658 3.489587 2.448884 2.707804 4.667615 14 C 2.487887 1.342842 4.661005 3.776858 2.442030 15 H 2.774703 2.141018 4.933296 4.220773 3.453437 16 H 3.487651 2.135579 5.612852 4.656737 2.698232 17 O 3.111881 2.768468 4.013912 3.232700 2.518164 18 O 3.987728 4.519457 3.351159 3.220620 4.316009 19 S 2.944890 3.290826 3.112837 2.663213 3.301227 6 7 8 9 10 6 C 0.000000 7 C 1.454075 0.000000 8 H 2.133874 3.435007 0.000000 9 H 1.088209 2.183844 2.497960 0.000000 10 H 2.183990 1.091333 4.305713 2.463527 0.000000 11 C 4.227769 3.679014 4.661661 5.313870 4.573670 12 H 4.927282 4.601995 4.930414 6.009804 5.558966 13 H 4.886877 4.050124 5.614833 5.945632 4.765971 14 C 3.670638 4.207666 2.645183 4.565740 5.294943 15 H 4.597083 4.910504 3.724638 5.553339 5.992735 16 H 4.032796 4.861585 2.444816 4.749028 5.921332 17 O 2.822224 3.181146 2.906518 3.417465 3.935881 18 O 3.799762 3.201963 5.038690 4.233693 3.319850 19 S 3.197399 2.882579 4.002192 3.873629 3.454207 11 12 13 14 15 11 C 0.000000 12 H 1.080127 0.000000 13 H 1.079538 1.799826 0.000000 14 C 2.950561 2.711065 4.029490 0.000000 15 H 2.712444 2.098119 3.734682 1.080129 0.000000 16 H 4.031088 3.736019 5.110091 1.080638 1.801625 17 O 4.071652 4.552820 4.747099 3.585017 4.293955 18 O 4.744183 5.577406 4.874417 5.639447 6.175045 19 S 3.733119 4.433724 4.107444 4.301092 4.823721 16 17 18 19 16 H 0.000000 17 O 3.973363 0.000000 18 O 6.285526 2.596210 0.000000 19 S 4.946715 1.418895 1.416497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4595369 0.8698963 0.8231077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0385445328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 -0.000060 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578082101032E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000993573 -0.000287653 0.001261832 2 6 0.001260514 -0.000306013 0.001376178 3 1 0.000198740 -0.000030944 0.000232939 4 6 0.001586624 -0.000274535 0.002044554 5 6 0.002287903 -0.000552564 0.002608150 6 6 0.000626265 -0.000199914 0.000687538 7 6 0.000238287 -0.000145515 0.000442776 8 1 0.000320840 -0.000036483 0.000394816 9 1 0.000021331 -0.000006659 0.000022221 10 1 -0.000027747 -0.000013580 -0.000030767 11 6 -0.000204033 -0.000204701 -0.000365816 12 1 -0.000093440 -0.000013420 -0.000109174 13 1 -0.000038448 -0.000012002 -0.000069758 14 6 -0.000058743 0.000280542 -0.000431106 15 1 -0.000127397 0.000030680 -0.000150569 16 1 0.000006224 0.000037697 -0.000056816 17 8 -0.002583338 0.000825200 -0.004233640 18 8 -0.000711484 0.001167414 0.000068105 19 16 -0.003695671 -0.000257548 -0.003691463 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233640 RMS 0.001199056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005814012 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 3.94098 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156150 0.891131 0.450058 2 6 0 1.677900 -0.399825 -0.075495 3 1 0 -0.391370 1.768029 1.729457 4 6 0 -0.006655 0.818068 1.354417 5 6 0 0.950103 -1.626396 0.306633 6 6 0 -0.035878 -1.619031 1.228207 7 6 0 -0.518175 -0.360367 1.775268 8 1 0 1.263237 -2.548396 -0.185697 9 1 0 -0.531428 -2.532750 1.550553 10 1 0 -1.332076 -0.406016 2.500778 11 6 0 1.715630 2.078013 0.162010 12 1 0 2.578380 2.193158 -0.477614 13 1 0 1.354605 3.017118 0.553334 14 6 0 2.782197 -0.484300 -0.835016 15 1 0 3.375436 0.368807 -1.129922 16 1 0 3.167234 -1.418559 -1.217957 17 8 0 -0.761704 -0.768683 -1.392000 18 8 0 -2.745113 0.546305 -0.349175 19 16 0 -1.442579 0.361082 -0.872386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488287 0.000000 3 H 2.191033 3.498474 0.000000 4 C 1.474896 2.523022 1.091369 0.000000 5 C 2.530014 1.476545 3.917409 2.826418 0.000000 6 C 2.885717 2.474498 3.442354 2.440540 1.349634 7 C 2.475034 2.872216 2.132662 1.351842 2.432191 8 H 3.499428 2.190992 5.003704 3.913777 1.091112 9 H 3.972653 3.474843 4.306776 3.397328 2.136293 10 H 3.475530 3.961966 2.491251 2.137583 3.392925 11 C 1.343383 2.489481 2.644321 2.444497 3.785445 12 H 2.139764 2.774189 3.724421 3.453929 4.225556 13 H 2.137726 3.489333 2.447839 2.707506 4.667623 14 C 2.487419 1.342937 4.660583 3.777231 2.442195 15 H 2.773876 2.141083 4.931804 4.220464 3.453514 16 H 3.487321 2.135686 5.612954 4.657594 2.698748 17 O 3.134697 2.796590 4.039251 3.260473 2.559553 18 O 3.997190 4.531347 3.369484 3.236546 4.336512 19 S 2.963647 3.309291 3.139128 2.688748 3.326422 6 7 8 9 10 6 C 0.000000 7 C 1.454689 0.000000 8 H 2.133200 3.436026 0.000000 9 H 1.088282 2.184014 2.497124 0.000000 10 H 2.184255 1.091276 4.306110 2.463120 0.000000 11 C 4.227611 3.679427 4.661461 5.313799 4.574795 12 H 4.927166 4.602676 4.929214 6.009873 5.560413 13 H 4.887001 4.050658 5.615110 5.945806 4.767456 14 C 3.672336 4.209679 2.643737 4.568063 5.297253 15 H 4.598840 4.912436 3.723307 5.555858 5.995248 16 H 4.035324 4.864299 2.442806 4.752491 5.924359 17 O 2.848754 3.202751 2.953461 3.438543 3.951022 18 O 3.810087 3.208514 5.066632 4.241456 3.320515 19 S 3.211253 2.895700 4.032126 3.882666 3.461052 11 12 13 14 15 11 C 0.000000 12 H 1.080146 0.000000 13 H 1.079534 1.799831 0.000000 14 C 2.949080 2.708885 4.028084 0.000000 15 H 2.710245 2.095009 3.732381 1.080135 0.000000 16 H 4.029576 3.733545 5.108653 1.080619 1.801603 17 O 4.081153 4.556838 4.753460 3.598658 4.298662 18 O 4.744014 5.573886 4.871049 5.643522 6.172697 19 S 3.740603 4.436267 4.112352 4.308689 4.824899 16 17 18 19 16 H 0.000000 17 O 3.986124 0.000000 18 O 6.290574 2.598189 0.000000 19 S 4.953475 1.417730 1.415857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4519304 0.8637844 0.8197815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5743578842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000216 -0.000061 0.000160 Rot= 1.000000 0.000072 -0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644381899019E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000914781 -0.000251931 0.001140915 2 6 0.001167416 -0.000270929 0.001252448 3 1 0.000171572 -0.000029596 0.000201045 4 6 0.001396466 -0.000260490 0.001779227 5 6 0.002069411 -0.000479294 0.002353563 6 6 0.000665079 -0.000190338 0.000700321 7 6 0.000282786 -0.000149667 0.000434129 8 1 0.000284455 -0.000026396 0.000354934 9 1 0.000032828 -0.000008531 0.000031759 10 1 -0.000017341 -0.000013189 -0.000023261 11 6 -0.000169634 -0.000189031 -0.000276219 12 1 -0.000080314 -0.000012122 -0.000089345 13 1 -0.000036049 -0.000012468 -0.000059321 14 6 -0.000039156 0.000218446 -0.000342569 15 1 -0.000113373 0.000021439 -0.000129389 16 1 0.000005004 0.000030208 -0.000046916 17 8 -0.002454444 0.000753636 -0.003926406 18 8 -0.000651898 0.001063123 0.000066125 19 16 -0.003427588 -0.000192871 -0.003421042 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926406 RMS 0.001103432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005941731 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 4.24415 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.161814 0.889236 0.457338 2 6 0 1.684956 -0.401477 -0.067259 3 1 0 -0.379110 1.766279 1.744129 4 6 0 0.002181 0.816396 1.365528 5 6 0 0.963372 -1.629249 0.321589 6 6 0 -0.031424 -1.620360 1.232995 7 6 0 -0.516228 -0.361266 1.778214 8 1 0 1.285717 -2.553315 -0.160875 9 1 0 -0.528708 -2.533807 1.553657 10 1 0 -1.333614 -0.407228 2.499693 11 6 0 1.714722 2.077067 0.160413 12 1 0 2.573433 2.192688 -0.484562 13 1 0 1.351851 3.016572 0.549053 14 6 0 2.782306 -0.483137 -0.837227 15 1 0 3.368676 0.371845 -1.140347 16 1 0 3.167788 -1.416667 -1.221453 17 8 0 -0.773710 -0.765075 -1.410980 18 8 0 -2.748370 0.551413 -0.348793 19 16 0 -1.450811 0.360665 -0.880678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488228 0.000000 3 H 2.190772 3.498666 0.000000 4 C 1.474742 2.523455 1.091330 0.000000 5 C 2.529936 1.476249 3.918609 2.827521 0.000000 6 C 2.885053 2.474327 3.442596 2.440588 1.349207 7 C 2.474731 2.872734 2.132232 1.351275 2.432849 8 H 3.499814 2.190562 5.005955 3.915651 1.091135 9 H 3.972027 3.474839 4.306901 3.397218 2.136006 10 H 3.475513 3.962454 2.491203 2.137273 3.393172 11 C 1.343434 2.489157 2.643649 2.444257 3.785140 12 H 2.139820 2.773666 3.723761 3.453744 4.224852 13 H 2.137775 3.489106 2.446970 2.707215 4.667580 14 C 2.487026 1.343017 4.660238 3.777567 2.442324 15 H 2.773182 2.141135 4.930574 4.220229 3.453567 16 H 3.487042 2.135782 5.613048 4.658338 2.699189 17 O 3.158103 2.825390 4.064257 3.288169 2.601162 18 O 4.006683 4.543307 3.386682 3.251867 4.356802 19 S 2.982530 3.327994 3.164476 2.713727 3.351639 6 7 8 9 10 6 C 0.000000 7 C 1.455203 0.000000 8 H 2.132636 3.436881 0.000000 9 H 1.088348 2.184151 2.496425 0.000000 10 H 2.184471 1.091221 4.306414 2.462761 0.000000 11 C 4.227343 3.679659 4.661299 5.313593 4.575622 12 H 4.926927 4.603134 4.928238 6.009773 5.561507 13 H 4.886958 4.050968 5.615337 5.945791 4.768556 14 C 3.673713 4.211379 2.642512 4.569944 5.299207 15 H 4.600252 4.914055 3.722183 5.557884 5.997365 16 H 4.037420 4.866606 2.441104 4.755347 5.926932 17 O 2.876301 3.224952 3.000300 3.460854 3.966726 18 O 3.821053 3.215525 5.093968 4.250270 3.321807 19 S 3.225947 2.909353 4.061771 3.892843 3.468472 11 12 13 14 15 11 C 0.000000 12 H 1.080159 0.000000 13 H 1.079530 1.799835 0.000000 14 C 2.947824 2.707035 4.026901 0.000000 15 H 2.708381 2.092352 3.730448 1.080142 0.000000 16 H 4.028291 3.731448 5.107438 1.080604 1.801585 17 O 4.091375 4.561796 4.760314 3.613022 4.304090 18 O 4.744060 5.570799 4.867745 5.647764 6.170661 19 S 3.748401 4.439342 4.117388 4.316615 4.826491 16 17 18 19 16 H 0.000000 17 O 3.999487 0.000000 18 O 6.295697 2.600128 0.000000 19 S 4.960494 1.416679 1.415254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4443963 0.8576344 0.8163401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1085581972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 -0.000055 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704981655400E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000833963 -0.000220637 0.001021384 2 6 0.001072437 -0.000239155 0.001131101 3 1 0.000146055 -0.000027343 0.000171192 4 6 0.001221904 -0.000242977 0.001536824 5 6 0.001869860 -0.000415269 0.002115903 6 6 0.000696700 -0.000182346 0.000712602 7 6 0.000321417 -0.000152838 0.000429612 8 1 0.000251553 -0.000018425 0.000317086 9 1 0.000042662 -0.000010131 0.000040629 10 1 -0.000008033 -0.000013034 -0.000015878 11 6 -0.000130417 -0.000173650 -0.000191952 12 1 -0.000067129 -0.000010807 -0.000071091 13 1 -0.000032410 -0.000012724 -0.000048737 14 6 -0.000014193 0.000164999 -0.000258313 15 1 -0.000099601 0.000013722 -0.000109756 16 1 0.000005409 0.000023592 -0.000036691 17 8 -0.002337714 0.000688223 -0.003638793 18 8 -0.000596598 0.000961884 0.000064665 19 16 -0.003175867 -0.000133085 -0.003169787 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638793 RMS 0.001015000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005995196 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 4.54733 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.167440 0.887408 0.464449 2 6 0 1.692025 -0.403065 -0.059133 3 1 0 -0.367752 1.764453 1.757701 4 6 0 0.010613 0.814686 1.375998 5 6 0 0.976473 -1.631953 0.336282 6 6 0 -0.026338 -1.621744 1.238311 7 6 0 -0.513823 -0.362270 1.781404 8 1 0 1.307540 -2.557862 -0.136680 9 1 0 -0.524863 -2.535018 1.557737 10 1 0 -1.334461 -0.408511 2.499083 11 6 0 1.714022 2.076117 0.159255 12 1 0 2.569013 2.192234 -0.490569 13 1 0 1.349198 3.015941 0.545278 14 6 0 2.782599 -0.482213 -0.839041 15 1 0 3.362330 0.374458 -1.150080 16 1 0 3.168470 -1.415108 -1.224381 17 8 0 -0.786215 -0.761496 -1.430236 18 8 0 -2.751648 0.556464 -0.348377 19 16 0 -1.459159 0.360375 -0.889086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488170 0.000000 3 H 2.190553 3.498814 0.000000 4 C 1.474604 2.523819 1.091291 0.000000 5 C 2.529837 1.475985 3.919560 2.828416 0.000000 6 C 2.884408 2.474127 3.442769 2.440598 1.348847 7 C 2.474411 2.873152 2.131866 1.350783 2.433404 8 H 3.500124 2.190203 5.007763 3.917179 1.091148 9 H 3.971418 3.474777 4.306985 3.397099 2.135763 10 H 3.475435 3.962841 2.491174 2.136998 3.393366 11 C 1.343475 2.488880 2.643094 2.444027 3.784852 12 H 2.139869 2.773234 3.723212 3.453566 4.224249 13 H 2.137808 3.488903 2.446244 2.706922 4.667497 14 C 2.486702 1.343084 4.659967 3.777863 2.442413 15 H 2.772610 2.141175 4.929583 4.220056 3.453589 16 H 3.486811 2.135866 5.613136 4.658971 2.699545 17 O 3.182057 2.854833 4.088823 3.315755 2.642982 18 O 4.016150 4.555281 3.402612 3.266533 4.376850 19 S 3.001473 3.346882 3.188743 2.738107 3.376863 6 7 8 9 10 6 C 0.000000 7 C 1.455633 0.000000 8 H 2.132169 3.437591 0.000000 9 H 1.088407 2.184257 2.495850 0.000000 10 H 2.184643 1.091168 4.306637 2.462440 0.000000 11 C 4.226983 3.679727 4.661176 5.313278 4.576179 12 H 4.926591 4.603394 4.927470 6.009537 5.562284 13 H 4.886770 4.051070 5.615521 5.945614 4.769303 14 C 3.674785 4.212780 2.641482 4.571417 5.300820 15 H 4.601337 4.915377 3.721242 5.559459 5.999107 16 H 4.039102 4.868521 2.439680 4.757634 5.929065 17 O 2.904923 3.247800 3.046970 3.484489 3.983053 18 O 3.832686 3.223027 5.120630 4.260177 3.323797 19 S 3.241541 2.923592 4.091068 3.904248 3.476553 11 12 13 14 15 11 C 0.000000 12 H 1.080169 0.000000 13 H 1.079527 1.799839 0.000000 14 C 2.946779 2.705498 4.025924 0.000000 15 H 2.706829 2.090124 3.728857 1.080148 0.000000 16 H 4.027223 3.729711 5.106431 1.080591 1.801569 17 O 4.102403 4.567828 4.767775 3.628216 4.310372 18 O 4.744391 5.568249 4.864626 5.652212 6.169002 19 S 3.756576 4.443050 4.122657 4.324925 4.828568 16 17 18 19 16 H 0.000000 17 O 4.013617 0.000000 18 O 6.300975 2.601992 0.000000 19 S 4.967868 1.415730 1.414689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4369447 0.8514457 0.8127722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6409958931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 -0.000051 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760347474011E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000753984 -0.000193671 0.000906885 2 6 0.000978176 -0.000210585 0.001014971 3 1 0.000122538 -0.000024511 0.000143747 4 6 0.001063229 -0.000223549 0.001317819 5 6 0.001687211 -0.000359123 0.001894730 6 6 0.000719660 -0.000175387 0.000722793 7 6 0.000353425 -0.000155259 0.000427971 8 1 0.000221953 -0.000012322 0.000281454 9 1 0.000050815 -0.000011429 0.000048573 10 1 0.000000115 -0.000013046 -0.000008741 11 6 -0.000088303 -0.000158710 -0.000115213 12 1 -0.000054228 -0.000009558 -0.000054658 13 1 -0.000027893 -0.000012718 -0.000038558 14 6 0.000014183 0.000120502 -0.000180635 15 1 -0.000086251 0.000007550 -0.000091788 16 1 0.000006966 0.000017967 -0.000026812 17 8 -0.002228355 0.000628218 -0.003367605 18 8 -0.000545278 0.000865681 0.000063749 19 16 -0.002941949 -0.000080051 -0.002938682 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367605 RMS 0.000933623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005963817 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 4.85049 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172989 0.885650 0.471342 2 6 0 1.699064 -0.404587 -0.051165 3 1 0 -0.357378 1.762585 1.770068 4 6 0 0.018614 0.812956 1.385797 5 6 0 0.989382 -1.634515 0.350667 6 6 0 -0.020608 -1.623192 1.244179 7 6 0 -0.510945 -0.363378 1.784874 8 1 0 1.328651 -2.562045 -0.113231 9 1 0 -0.519871 -2.536387 1.562853 10 1 0 -1.334583 -0.409878 2.499013 11 6 0 1.713587 2.075160 0.158569 12 1 0 2.565217 2.191788 -0.495572 13 1 0 1.346754 3.015228 0.542084 14 6 0 2.783125 -0.481513 -0.840416 15 1 0 3.356472 0.376672 -1.159043 16 1 0 3.169379 -1.413865 -1.226656 17 8 0 -0.799241 -0.757951 -1.449737 18 8 0 -2.754946 0.561435 -0.347922 19 16 0 -1.467624 0.360217 -0.897619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488113 0.000000 3 H 2.190372 3.498926 0.000000 4 C 1.474481 2.524121 1.091251 0.000000 5 C 2.529724 1.475751 3.920300 2.829134 0.000000 6 C 2.883788 2.473901 3.442885 2.440576 1.348544 7 C 2.474080 2.873479 2.131554 1.350355 2.433870 8 H 3.500365 2.189905 5.009185 3.918407 1.091154 9 H 3.970832 3.474666 4.307030 3.396972 2.135559 10 H 3.475307 3.963136 2.491162 2.136753 3.393514 11 C 1.343506 2.488644 2.642636 2.443804 3.784583 12 H 2.139911 2.772884 3.722755 3.453392 4.223740 13 H 2.137826 3.488725 2.445634 2.706623 4.667383 14 C 2.486440 1.343139 4.659760 3.778121 2.442460 15 H 2.772149 2.141205 4.928806 4.219935 3.453580 16 H 3.486623 2.135941 5.613217 4.659502 2.699819 17 O 3.206503 2.884857 4.112845 3.343186 2.684957 18 O 4.025542 4.567218 3.417159 3.280501 4.396615 19 S 3.020426 3.365906 3.211828 2.761859 3.402066 6 7 8 9 10 6 C 0.000000 7 C 1.455991 0.000000 8 H 2.131785 3.438176 0.000000 9 H 1.088459 2.184340 2.495386 0.000000 10 H 2.184781 1.091116 4.306792 2.462151 0.000000 11 C 4.226557 3.679658 4.661086 5.312882 4.576508 12 H 4.926185 4.603487 4.926887 6.009204 5.562791 13 H 4.886466 4.050994 5.615669 5.945308 4.769747 14 C 3.675580 4.213906 2.640626 4.572527 5.302116 15 H 4.602130 4.916425 3.720462 5.560636 6.000502 16 H 4.040403 4.870074 2.438506 4.759410 5.930790 17 O 2.934637 3.271316 3.093369 3.509499 4.000046 18 O 3.844995 3.231043 5.146550 4.271197 3.326548 19 S 3.258077 2.938468 4.119956 3.916947 3.485377 11 12 13 14 15 11 C 0.000000 12 H 1.080175 0.000000 13 H 1.079526 1.799843 0.000000 14 C 2.945923 2.704245 4.025129 0.000000 15 H 2.705557 2.088283 3.727569 1.080153 0.000000 16 H 4.026348 3.728301 5.105611 1.080580 1.801554 17 O 4.114301 4.575038 4.775932 3.644316 4.317618 18 O 4.745069 5.566327 4.861806 5.656901 6.167779 19 S 3.765191 4.447483 4.128263 4.333665 4.831203 16 17 18 19 16 H 0.000000 17 O 4.028639 0.000000 18 O 6.306474 2.603759 0.000000 19 S 4.975684 1.414874 1.414162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4295881 0.8452208 0.8090682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1717730882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 -0.000047 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.810932282241E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000677034 -0.000170658 0.000799939 2 6 0.000886663 -0.000185024 0.000905909 3 1 0.000101303 -0.000021429 0.000118981 4 6 0.000920584 -0.000203458 0.001122452 5 6 0.001519848 -0.000309881 0.001689815 6 6 0.000733080 -0.000168911 0.000729112 7 6 0.000378439 -0.000156792 0.000427738 8 1 0.000195453 -0.000007819 0.000248193 9 1 0.000057290 -0.000012374 0.000055335 10 1 0.000007084 -0.000013146 -0.000002004 11 6 -0.000045400 -0.000144293 -0.000047367 12 1 -0.000041955 -0.000008416 -0.000040178 13 1 -0.000022865 -0.000012438 -0.000029138 14 6 0.000043950 0.000084605 -0.000111139 15 1 -0.000073505 0.000002827 -0.000075577 16 1 0.000009227 0.000013354 -0.000017724 17 8 -0.002122466 0.000572785 -0.003109882 18 8 -0.000497500 0.000775743 0.000063228 19 16 -0.002726264 -0.000034673 -0.002727694 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109882 RMS 0.000858940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005851398 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 5.15365 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.178431 0.883962 0.477979 2 6 0 1.706040 -0.406042 -0.043399 3 1 0 -0.348038 1.760706 1.781163 4 6 0 0.026166 0.811219 1.394912 5 6 0 1.002070 -1.636940 0.364693 6 6 0 -0.014238 -1.624707 1.250612 7 6 0 -0.507589 -0.364589 1.788656 8 1 0 1.349000 -2.565877 -0.090640 9 1 0 -0.513744 -2.537914 1.569035 10 1 0 -1.333957 -0.411340 2.499539 11 6 0 1.713470 2.074196 0.158375 12 1 0 2.562127 2.191340 -0.499532 13 1 0 1.344620 3.014437 0.539522 14 6 0 2.783924 -0.481014 -0.841328 15 1 0 3.351169 0.378520 -1.167173 16 1 0 3.170600 -1.412908 -1.228225 17 8 0 -0.812784 -0.754450 -1.469432 18 8 0 -2.758260 0.566309 -0.347420 19 16 0 -1.476210 0.360191 -0.906289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488059 0.000000 3 H 2.190223 3.499009 0.000000 4 C 1.474371 2.524369 1.091213 0.000000 5 C 2.529602 1.475542 3.920864 2.829703 0.000000 6 C 2.883200 2.473654 3.442954 2.440530 1.348288 7 C 2.473746 2.873726 2.131290 1.349983 2.434259 8 H 3.500545 2.189657 5.010281 3.919379 1.091153 9 H 3.970276 3.474516 4.307040 3.396838 2.135388 10 H 3.475140 3.963350 2.491161 2.136536 3.393623 11 C 1.343529 2.488443 2.642259 2.443589 3.784335 12 H 2.139949 2.772604 3.722376 3.453223 4.223315 13 H 2.137832 3.488566 2.445118 2.706322 4.667248 14 C 2.486230 1.343185 4.659609 3.778341 2.442470 15 H 2.771785 2.141227 4.928211 4.219852 3.453543 16 H 3.486472 2.136007 5.613293 4.659941 2.700019 17 O 3.231368 2.915378 4.136227 3.370404 2.726994 18 O 4.034814 4.579068 3.430251 3.293741 4.416049 19 S 3.039351 3.385027 3.233669 2.784975 3.427214 6 7 8 9 10 6 C 0.000000 7 C 1.456291 0.000000 8 H 2.131473 3.438655 0.000000 9 H 1.088506 2.184401 2.495018 0.000000 10 H 2.184888 1.091065 4.306892 2.461890 0.000000 11 C 4.226090 3.679483 4.661023 5.312438 4.576653 12 H 4.925736 4.603449 4.926458 6.008810 5.563079 13 H 4.886082 4.050781 5.615784 5.944914 4.769946 14 C 3.676133 4.214787 2.639923 4.573325 5.303130 15 H 4.602669 4.917230 3.719823 5.561472 6.001588 16 H 4.041371 4.871306 2.437553 4.760745 5.932149 17 O 2.965410 3.295493 3.139370 3.535880 4.017720 18 O 3.857968 3.239585 5.171665 4.283322 3.330107 19 S 3.275576 2.954024 4.148370 3.930977 3.495019 11 12 13 14 15 11 C 0.000000 12 H 1.080178 0.000000 13 H 1.079525 1.799847 0.000000 14 C 2.945230 2.703237 4.024490 0.000000 15 H 2.704525 2.086779 3.726541 1.080157 0.000000 16 H 4.025641 3.727175 5.104950 1.080571 1.801540 17 O 4.127100 4.583493 4.784850 3.661364 4.325909 18 O 4.746148 5.565104 4.859384 5.661858 6.167040 19 S 3.774306 4.452721 4.134304 4.342878 4.834459 16 17 18 19 16 H 0.000000 17 O 4.044638 0.000000 18 O 6.312250 2.605416 0.000000 19 S 4.984012 1.414104 1.413672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4223404 0.8389655 0.8052210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7012364874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 -0.000042 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857163454515E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000604747 -0.000151066 0.000702123 2 6 0.000799440 -0.000162257 0.000805093 3 1 0.000082555 -0.000018395 0.000097074 4 6 0.000793962 -0.000183698 0.000950687 5 6 0.001366553 -0.000266766 0.001501046 6 6 0.000736662 -0.000162403 0.000729978 7 6 0.000396439 -0.000157130 0.000427460 8 1 0.000171828 -0.000004652 0.000217443 9 1 0.000062107 -0.000012914 0.000060684 10 1 0.000012887 -0.000013258 0.000004170 11 6 -0.000003764 -0.000130469 0.000010937 12 1 -0.000030646 -0.000007387 -0.000027690 13 1 -0.000017656 -0.000011916 -0.000020696 14 6 0.000073199 0.000056501 -0.000050835 15 1 -0.000061533 -0.000000584 -0.000061175 16 1 0.000011785 0.000009697 -0.000009724 17 8 -0.002017248 0.000521023 -0.002863347 18 8 -0.000452808 0.000692700 0.000062815 19 16 -0.002528510 0.000002973 -0.002536043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863347 RMS 0.000790456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005670726 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 5.45681 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183744 0.882346 0.484341 2 6 0 1.712921 -0.407428 -0.035869 3 1 0 -0.339745 1.758842 1.790967 4 6 0 0.033267 0.809485 1.403348 5 6 0 1.014507 -1.639231 0.378315 6 6 0 -0.007253 -1.626290 1.257598 7 6 0 -0.503761 -0.365900 1.792771 8 1 0 1.368545 -2.569373 -0.069003 9 1 0 -0.506519 -2.539590 1.576273 10 1 0 -1.332579 -0.412904 2.500702 11 6 0 1.713712 2.073226 0.158680 12 1 0 2.559799 2.190880 -0.502440 13 1 0 1.342877 3.013577 0.537623 14 6 0 2.785027 -0.480690 -0.841765 15 1 0 3.346476 0.380043 -1.174425 16 1 0 3.172198 -1.412201 -1.229068 17 8 0 -0.826819 -0.751007 -1.489249 18 8 0 -2.761583 0.571071 -0.346868 19 16 0 -1.484923 0.360295 -0.915110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488007 0.000000 3 H 2.190100 3.499071 0.000000 4 C 1.474273 2.524572 1.091176 0.000000 5 C 2.529473 1.475354 3.921286 2.830147 0.000000 6 C 2.882647 2.473394 3.442985 2.440467 1.348072 7 C 2.473415 2.873905 2.131064 1.349659 2.434583 8 H 3.500672 2.189451 5.011106 3.920136 1.091146 9 H 3.969754 3.474339 4.307020 3.396700 2.135245 10 H 3.474948 3.963495 2.491169 2.136341 3.393702 11 C 1.343547 2.488272 2.641947 2.443386 3.784107 12 H 2.139983 2.772381 3.722060 3.453063 4.222962 13 H 2.137828 3.488424 2.444678 2.706027 4.667101 14 C 2.486067 1.343222 4.659504 3.778526 2.442448 15 H 2.771502 2.141243 4.927765 4.219797 3.453484 16 H 3.486354 2.136066 5.613365 4.660299 2.700158 17 O 3.256572 2.946293 4.158893 3.397351 2.768974 18 O 4.043934 4.590792 3.441865 3.306249 4.435108 19 S 3.058232 3.404214 3.254261 2.807475 3.452275 6 7 8 9 10 6 C 0.000000 7 C 1.456541 0.000000 8 H 2.131220 3.439044 0.000000 9 H 1.088549 2.184446 2.494732 0.000000 10 H 2.184972 1.091015 4.306950 2.461653 0.000000 11 C 4.225607 3.679236 4.660977 5.311974 4.576658 12 H 4.925269 4.603316 4.926151 6.008386 5.563197 13 H 4.885650 4.050474 5.615869 5.944470 4.769960 14 C 3.676486 4.215457 2.639352 4.573866 5.303900 15 H 4.603000 4.917826 3.719304 5.562029 6.002406 16 H 4.042060 4.872261 2.436793 4.761712 5.933194 17 O 2.997161 3.320290 3.184835 3.563572 4.036064 18 O 3.871568 3.248651 5.195917 4.296510 3.334503 19 S 3.294038 2.970296 4.176258 3.946340 3.505541 11 12 13 14 15 11 C 0.000000 12 H 1.080178 0.000000 13 H 1.079526 1.799850 0.000000 14 C 2.944672 2.702434 4.023979 0.000000 15 H 2.703694 2.085559 3.725724 1.080161 0.000000 16 H 4.025075 3.726286 5.104422 1.080564 1.801526 17 O 4.140805 4.593220 4.794568 3.679366 4.335294 18 O 4.747664 5.564628 4.857443 5.667098 6.166824 19 S 3.783970 4.458824 4.140869 4.352597 4.838393 16 17 18 19 16 H 0.000000 17 O 4.061651 0.000000 18 O 6.318338 2.606959 0.000000 19 S 4.992903 1.413410 1.413218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4152157 0.8326884 0.8012262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2299300629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000306 -0.000096 0.000292 Rot= 1.000000 0.000068 -0.000038 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899435075559E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000538304 -0.000134312 0.000614338 2 6 0.000717700 -0.000142062 0.000713116 3 1 0.000066399 -0.000015646 0.000078104 4 6 0.000683153 -0.000165021 0.000802121 5 6 0.001226340 -0.000229170 0.001328430 6 6 0.000730688 -0.000155475 0.000724139 7 6 0.000407681 -0.000155892 0.000425888 8 1 0.000150840 -0.000002543 0.000189319 9 1 0.000065327 -0.000013020 0.000064468 10 1 0.000017568 -0.000013308 0.000009629 11 6 0.000034763 -0.000117318 0.000059556 12 1 -0.000020565 -0.000006470 -0.000017150 13 1 -0.000012564 -0.000011199 -0.000013327 14 6 0.000100286 0.000035214 -0.000000163 15 1 -0.000050499 -0.000002885 -0.000048598 16 1 0.000014311 0.000006890 -0.000002955 17 8 -0.001911020 0.000472098 -0.002626636 18 8 -0.000410820 0.000616718 0.000062200 19 16 -0.002347891 0.000033400 -0.002362477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626636 RMS 0.000727634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005446061 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 5.75997 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.188919 0.880798 0.490419 2 6 0 1.719687 -0.408746 -0.028596 3 1 0 -0.332472 1.757009 1.799507 4 6 0 0.039930 0.807763 1.411131 5 6 0 1.026667 -1.641394 0.391494 6 6 0 0.000304 -1.627934 1.265109 7 6 0 -0.499476 -0.367306 1.797231 8 1 0 1.387258 -2.572549 -0.048396 9 1 0 -0.498267 -2.541402 1.584523 10 1 0 -1.330459 -0.414571 2.502525 11 6 0 1.714342 2.072252 0.159481 12 1 0 2.558261 2.190403 -0.504314 13 1 0 1.341590 3.012661 0.536396 14 6 0 2.786454 -0.480512 -0.841729 15 1 0 3.342428 0.381283 -1.180781 16 1 0 3.174213 -1.411703 -1.229195 17 8 0 -0.841306 -0.747640 -1.509100 18 8 0 -2.764907 0.575712 -0.346263 19 16 0 -1.493768 0.360523 -0.924102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487957 0.000000 3 H 2.189997 3.499116 0.000000 4 C 1.474184 2.524736 1.091141 0.000000 5 C 2.529341 1.475185 3.921595 2.830491 0.000000 6 C 2.882133 2.473129 3.442988 2.440392 1.347889 7 C 2.473094 2.874029 2.130870 1.349377 2.434853 8 H 3.500752 2.189279 5.011715 3.920716 1.091136 9 H 3.969271 3.474146 4.306976 3.396561 2.135124 10 H 3.474740 3.963584 2.491179 2.136167 3.393758 11 C 1.343559 2.488123 2.641687 2.443197 3.783899 12 H 2.140013 2.772200 3.721795 3.452914 4.222668 13 H 2.137817 3.488295 2.444299 2.705745 4.666948 14 C 2.485941 1.343252 4.659434 3.778680 2.442404 15 H 2.771286 2.141254 4.927437 4.219761 3.453407 16 H 3.486263 2.136119 5.613432 4.660587 2.700249 17 O 3.282027 2.977487 4.180797 3.423975 2.810761 18 O 4.052883 4.602353 3.452033 3.318041 4.453749 19 S 3.077071 3.423449 3.273656 2.829411 3.477220 6 7 8 9 10 6 C 0.000000 7 C 1.456749 0.000000 8 H 2.131017 3.439360 0.000000 9 H 1.088587 2.184478 2.494513 0.000000 10 H 2.185035 1.090966 4.306977 2.461439 0.000000 11 C 4.225129 3.678947 4.660941 5.311514 4.576566 12 H 4.924805 4.603122 4.925934 6.007960 5.563193 13 H 4.885202 4.050111 5.615927 5.944010 4.769846 14 C 3.676680 4.215953 2.638891 4.574205 5.304466 15 H 4.603165 4.918248 3.718886 5.562368 6.003000 16 H 4.042524 4.872987 2.436198 4.762387 5.933976 17 O 3.029763 3.345643 3.229620 3.592459 4.055039 18 O 3.885740 3.258225 5.219267 4.310684 3.339745 19 S 3.313436 2.987307 4.203580 3.963003 3.516989 11 12 13 14 15 11 C 0.000000 12 H 1.080177 0.000000 13 H 1.079527 1.799854 0.000000 14 C 2.944223 2.701797 4.023570 0.000000 15 H 2.703025 2.084572 3.725077 1.080164 0.000000 16 H 4.024623 3.725590 5.104000 1.080557 1.801511 17 O 4.155393 4.604210 4.805097 3.698294 4.345790 18 O 4.749640 5.564920 4.856040 5.672627 6.167153 19 S 3.794224 4.465829 4.148029 4.362846 4.843048 16 17 18 19 16 H 0.000000 17 O 4.079671 0.000000 18 O 6.324756 2.608389 0.000000 19 S 5.002391 1.412783 1.412798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4082272 0.8264005 0.7970817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7585218075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 -0.000033 -0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938104484709E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000478437 -0.000119830 0.000536930 2 6 0.000642320 -0.000124194 0.000630223 3 1 0.000052858 -0.000013344 0.000062071 4 6 0.000587688 -0.000147908 0.000675900 5 6 0.001098422 -0.000196535 0.001171851 6 6 0.000715850 -0.000147850 0.000710914 7 6 0.000412664 -0.000152827 0.000422103 8 1 0.000132268 -0.000001241 0.000163900 9 1 0.000067046 -0.000012704 0.000066619 10 1 0.000021205 -0.000013241 0.000014276 11 6 0.000068762 -0.000104939 0.000098781 12 1 -0.000011915 -0.000005654 -0.000008484 13 1 -0.000007818 -0.000010350 -0.000007048 14 6 0.000123904 0.000019655 0.000040915 15 1 -0.000040541 -0.000004287 -0.000037801 16 1 0.000016552 0.000004819 0.000002535 17 8 -0.001803103 0.000425221 -0.002399368 18 8 -0.000371212 0.000547648 0.000061076 19 16 -0.002183387 0.000057560 -0.002205393 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399368 RMS 0.000669947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005204216 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 6.06313 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193957 0.879317 0.496223 2 6 0 1.726324 -0.409997 -0.021590 3 1 0 -0.326151 1.755218 1.806864 4 6 0 0.046189 0.806058 1.418311 5 6 0 1.038530 -1.643433 0.404201 6 6 0 0.008379 -1.629632 1.273099 7 6 0 -0.494756 -0.368797 1.802037 8 1 0 1.405126 -2.575427 -0.028864 9 1 0 -0.489083 -2.543330 1.593699 10 1 0 -1.327621 -0.416339 2.505013 11 6 0 1.715371 2.071277 0.160762 12 1 0 2.557509 2.189909 -0.505202 13 1 0 1.340797 3.011700 0.535835 14 6 0 2.788212 -0.480452 -0.841239 15 1 0 3.339044 0.382286 -1.186243 16 1 0 3.176662 -1.411374 -1.228643 17 8 0 -0.856192 -0.744373 -1.528892 18 8 0 -2.768226 0.580223 -0.345604 19 16 0 -1.502757 0.360870 -0.933284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487910 0.000000 3 H 2.189911 3.499151 0.000000 4 C 1.474104 2.524868 1.091108 0.000000 5 C 2.529208 1.475033 3.921818 2.830754 0.000000 6 C 2.881659 2.472866 3.442968 2.440308 1.347734 7 C 2.472789 2.874110 2.130702 1.349130 2.435079 8 H 3.500795 2.189134 5.012156 3.921156 1.091123 9 H 3.968827 3.473945 4.306913 3.396422 2.135023 10 H 3.474525 3.963628 2.491188 2.136009 3.393796 11 C 1.343568 2.487990 2.641469 2.443026 3.783708 12 H 2.140041 2.772050 3.721572 3.452777 4.222419 13 H 2.137800 3.488176 2.443968 2.705481 4.666794 14 C 2.485845 1.343278 4.659392 3.778805 2.442342 15 H 2.771125 2.141260 4.927199 4.219737 3.453319 16 H 3.486194 2.136168 5.613494 4.660819 2.700303 17 O 3.307653 3.008846 4.201925 3.450237 2.852215 18 O 4.061653 4.613729 3.460847 3.329163 4.471940 19 S 3.095892 3.442729 3.291964 2.850864 3.502033 6 7 8 9 10 6 C 0.000000 7 C 1.456923 0.000000 8 H 2.130854 3.439617 0.000000 9 H 1.088621 2.184498 2.494347 0.000000 10 H 2.185083 1.090918 4.306983 2.461246 0.000000 11 C 4.224671 3.678641 4.660909 5.311076 4.576412 12 H 4.924359 4.602895 4.925780 6.007550 5.563107 13 H 4.884759 4.049726 5.615961 5.943560 4.769652 14 C 3.676754 4.216308 2.638523 4.574391 5.304866 15 H 4.603207 4.918533 3.718553 5.562542 6.003411 16 H 4.042817 4.873530 2.435740 4.762838 5.934547 17 O 3.063057 3.371466 3.273592 3.622374 4.074585 18 O 3.900409 3.268281 5.241690 4.325733 3.345817 19 S 3.333730 3.005072 4.230319 3.980899 3.529393 11 12 13 14 15 11 C 0.000000 12 H 1.080175 0.000000 13 H 1.079528 1.799857 0.000000 14 C 2.943861 2.701291 4.023241 0.000000 15 H 2.702486 2.083774 3.724562 1.080167 0.000000 16 H 4.024261 3.725045 5.103662 1.080551 1.801495 17 O 4.170821 4.616417 4.816425 3.718091 4.357382 18 O 4.752082 5.565969 4.855212 5.678440 6.168030 19 S 3.805099 4.473745 4.155841 4.373638 4.848452 16 17 18 19 16 H 0.000000 17 O 4.098652 0.000000 18 O 6.331501 2.609712 0.000000 19 S 5.012489 1.412216 1.412408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013856 0.8201134 0.7927878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2877182914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000354 -0.000104 0.000345 Rot= 1.000000 0.000064 -0.000028 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973492509303E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-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 6 0.000425508 -0.000107119 0.000469788 2 6 0.000573819 -0.000108415 0.000556328 3 1 0.000041843 -0.000011545 0.000048880 4 6 0.000506879 -0.000132597 0.000570789 5 6 0.000982132 -0.000168329 0.001031042 6 6 0.000693216 -0.000139422 0.000690238 7 6 0.000412037 -0.000147861 0.000415548 8 1 0.000115883 -0.000000513 0.000141203 9 1 0.000067385 -0.000012014 0.000067172 10 1 0.000023890 -0.000013021 0.000018050 11 6 0.000097285 -0.000093425 0.000129220 12 1 -0.000004780 -0.000004928 -0.000001549 13 1 -0.000003591 -0.000009428 -0.000001840 14 6 0.000143162 0.000008780 0.000072869 15 1 -0.000031758 -0.000004996 -0.000028707 16 1 0.000018339 0.000003349 0.000006783 17 8 -0.001693731 0.000379872 -0.002181954 18 8 -0.000333778 0.000485138 0.000059205 19 16 -0.002033742 0.000076473 -0.002063065 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181954 RMS 0.000616929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004971976 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 6.36629 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198870 0.877900 0.501775 2 6 0 1.732828 -0.411182 -0.014850 3 1 0 -0.320675 1.753473 1.813164 4 6 0 0.052094 0.804376 1.424959 5 6 0 1.050084 -1.645354 0.416421 6 6 0 0.016902 -1.631370 1.281505 7 6 0 -0.489629 -0.370362 1.807182 8 1 0 1.422154 -2.578029 -0.010426 9 1 0 -0.479088 -2.545348 1.603687 10 1 0 -1.324103 -0.418200 2.508154 11 6 0 1.716798 2.070307 0.162500 12 1 0 2.557510 2.189401 -0.505176 13 1 0 1.340518 3.010708 0.535922 14 6 0 2.790299 -0.480481 -0.840324 15 1 0 3.336321 0.383095 -1.190839 16 1 0 3.179540 -1.411173 -1.227470 17 8 0 -0.871418 -0.741231 -1.548529 18 8 0 -2.771529 0.584599 -0.344892 19 16 0 -1.511898 0.361327 -0.942682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487866 0.000000 3 H 2.189837 3.499178 0.000000 4 C 1.474032 2.524975 1.091076 0.000000 5 C 2.529077 1.474895 3.921976 2.830955 0.000000 6 C 2.881226 2.472610 3.442933 2.440220 1.347602 7 C 2.472503 2.874158 2.130553 1.348913 2.435269 8 H 3.500807 2.189010 5.012469 3.921486 1.091108 9 H 3.968422 3.473745 4.306836 3.396284 2.134937 10 H 3.474309 3.963639 2.491193 2.135865 3.393821 11 C 1.343575 2.487870 2.641282 2.442872 3.783533 12 H 2.140068 2.771922 3.721382 3.452655 4.222205 13 H 2.137779 3.488064 2.443675 2.705241 4.666642 14 C 2.485775 1.343299 4.659368 3.778906 2.442270 15 H 2.771006 2.141264 4.927027 4.219719 3.453226 16 H 3.486144 2.136212 5.613550 4.661003 2.700333 17 O 3.333380 3.040263 4.222304 3.476120 2.893205 18 O 4.070250 4.624904 3.468452 3.339689 4.489656 19 S 3.114734 3.462065 3.309347 2.871949 3.526710 6 7 8 9 10 6 C 0.000000 7 C 1.457070 0.000000 8 H 2.130724 3.439827 0.000000 9 H 1.088652 2.184510 2.494224 0.000000 10 H 2.185119 1.090870 4.306976 2.461071 0.000000 11 C 4.224244 3.678337 4.660874 5.310669 4.576226 12 H 4.923942 4.602656 4.925667 6.007169 5.562972 13 H 4.884337 4.049342 5.615972 5.943134 4.769415 14 C 3.676742 4.216555 2.638230 4.574468 5.305138 15 H 4.603162 4.918711 3.718288 5.562598 6.003680 16 H 4.042984 4.873930 2.435395 4.763125 5.934954 17 O 3.096861 3.397661 3.316634 3.653112 4.094625 18 O 3.915486 3.278786 5.263180 4.341522 3.352689 19 S 3.354859 3.023600 4.256475 3.999931 3.542768 11 12 13 14 15 11 C 0.000000 12 H 1.080172 0.000000 13 H 1.079530 1.799861 0.000000 14 C 2.943566 2.700886 4.022974 0.000000 15 H 2.702049 2.083128 3.724149 1.080169 0.000000 16 H 4.023970 3.724616 5.103389 1.080545 1.801477 17 O 4.187031 4.629766 4.828524 3.738678 4.370025 18 O 4.754982 5.567740 4.854974 5.684521 6.169446 19 S 3.816611 4.482560 4.164345 4.384977 4.854615 16 17 18 19 16 H 0.000000 17 O 4.118514 0.000000 18 O 6.338554 2.610937 0.000000 19 S 5.023191 1.411701 1.412045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3946984 0.8138390 0.7883463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8181882713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 -0.000024 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100588649871E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379547 -0.000095782 0.000412522 2 6 0.000512411 -0.000094493 0.000491141 3 1 0.000033184 -0.000010227 0.000038373 4 6 0.000439756 -0.000119094 0.000485105 5 6 0.000876819 -0.000144031 0.000905445 6 6 0.000664086 -0.000130221 0.000662638 7 6 0.000406566 -0.000141110 0.000406099 8 1 0.000101465 -0.000000168 0.000121174 9 1 0.000066503 -0.000011036 0.000066260 10 1 0.000025732 -0.000012636 0.000020950 11 6 0.000119883 -0.000082820 0.000151657 12 1 0.000000836 -0.000004285 0.000003793 13 1 0.000000028 -0.000008484 0.000002384 14 6 0.000157590 0.000001630 0.000096474 15 1 -0.000024187 -0.000005200 -0.000021180 16 1 0.000019576 0.000002357 0.000009872 17 8 -0.001583780 0.000335757 -0.001975374 18 8 -0.000298373 0.000428733 0.000056430 19 16 -0.001897643 0.000091108 -0.001933761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975374 RMS 0.000568184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004773879 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 6.66946 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203679 0.876543 0.507111 2 6 0 1.739203 -0.412302 -0.008366 3 1 0 -0.315906 1.751772 1.818572 4 6 0 0.057710 0.802717 1.431165 5 6 0 1.061322 -1.647161 0.428150 6 6 0 0.025799 -1.633132 1.290252 7 6 0 -0.484127 -0.371988 1.812651 8 1 0 1.438360 -2.580377 0.006923 9 1 0 -0.468417 -2.547428 1.614346 10 1 0 -1.319949 -0.420141 2.511921 11 6 0 1.718609 2.069347 0.164663 12 1 0 2.558206 2.188885 -0.504330 13 1 0 1.340752 3.009696 0.536626 14 6 0 2.792699 -0.480574 -0.839021 15 1 0 3.334241 0.383749 -1.194613 16 1 0 3.182818 -1.411064 -1.225751 17 8 0 -0.886923 -0.738245 -1.567923 18 8 0 -2.774807 0.588837 -0.344133 19 16 0 -1.521205 0.361889 -0.952321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487825 0.000000 3 H 2.189771 3.499199 0.000000 4 C 1.473965 2.525062 1.091045 0.000000 5 C 2.528948 1.474769 3.922088 2.831109 0.000000 6 C 2.880830 2.472366 3.442886 2.440130 1.347489 7 C 2.472237 2.874183 2.130420 1.348722 2.435431 8 H 3.500794 2.188902 5.012688 3.921732 1.091093 9 H 3.968054 3.473549 4.306749 3.396150 2.134864 10 H 3.474098 3.963625 2.491193 2.135734 3.393838 11 C 1.343579 2.487759 2.641121 2.442738 3.783369 12 H 2.140092 2.771807 3.721217 3.452547 4.222016 13 H 2.137756 3.487957 2.443414 2.705024 4.666493 14 C 2.485724 1.343318 4.659356 3.778987 2.442194 15 H 2.770920 2.141267 4.926900 4.219703 3.453130 16 H 3.486108 2.136253 5.613600 4.661151 2.700347 17 O 3.359155 3.071644 4.242003 3.501631 2.933614 18 O 4.078694 4.635872 3.475040 3.349714 4.506883 19 S 3.133657 3.481477 3.326014 2.892803 3.551257 6 7 8 9 10 6 C 0.000000 7 C 1.457193 0.000000 8 H 2.130619 3.440000 0.000000 9 H 1.088679 2.184516 2.494132 0.000000 10 H 2.185145 1.090823 4.306960 2.460914 0.000000 11 C 4.223850 3.678047 4.660833 5.310299 4.576025 12 H 4.923558 4.602419 4.925575 6.006820 5.562811 13 H 4.883944 4.048976 5.615962 5.942743 4.769162 14 C 3.676674 4.216722 2.637997 4.574469 5.305312 15 H 4.603059 4.918812 3.718077 5.562576 6.003842 16 H 4.043063 4.874224 2.435141 4.763297 5.935237 17 O 3.130982 3.424130 3.358651 3.684443 4.115073 18 O 3.930872 3.289699 5.283743 4.357893 3.360311 19 S 3.376754 3.042890 4.282068 4.019983 3.557112 11 12 13 14 15 11 C 0.000000 12 H 1.080168 0.000000 13 H 1.079531 1.799864 0.000000 14 C 2.943323 2.700558 4.022752 0.000000 15 H 2.701691 2.082603 3.723812 1.080170 0.000000 16 H 4.023732 3.724274 5.103165 1.080539 1.801458 17 O 4.203953 4.644160 4.841355 3.759962 4.383657 18 O 4.758316 5.570174 4.855319 5.690842 6.171373 19 S 3.828768 4.492238 4.173565 4.396857 4.861536 16 17 18 19 16 H 0.000000 17 O 4.139150 0.000000 18 O 6.345877 2.612071 0.000000 19 S 5.034477 1.411231 1.411707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3881693 0.8075881 0.7837608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3505044037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000399 -0.000107 0.000391 Rot= 1.000000 0.000058 -0.000020 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103554503515E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000340279 -0.000085512 0.000364439 2 6 0.000457968 -0.000082190 0.000434156 3 1 0.000026637 -0.000009295 0.000030319 4 6 0.000385120 -0.000107238 0.000416870 5 6 0.000781811 -0.000123129 0.000794233 6 6 0.000629874 -0.000120403 0.000629114 7 6 0.000397130 -0.000132849 0.000394034 8 1 0.000088800 -0.000000057 0.000103676 9 1 0.000064563 -0.000009874 0.000064078 10 1 0.000026850 -0.000012097 0.000023031 11 6 0.000136586 -0.000073132 0.000167059 12 1 0.000005027 -0.000003712 0.000007723 13 1 0.000003001 -0.000007561 0.000005702 14 6 0.000167133 -0.000002645 0.000112742 15 1 -0.000017812 -0.000005051 -0.000015062 16 1 0.000020237 0.000001725 0.000011927 17 8 -0.001474546 0.000292823 -0.001780866 18 8 -0.000264873 0.000377962 0.000052680 19 16 -0.001773786 0.000102233 -0.001815855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815855 RMS 0.000523396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004630719 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 6.97263 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208414 0.875245 0.512275 2 6 0 1.745458 -0.413358 -0.002116 3 1 0 -0.311685 1.750111 1.823281 4 6 0 0.063113 0.801083 1.437032 5 6 0 1.072244 -1.648858 0.439392 6 6 0 0.034990 -1.634901 1.299262 7 6 0 -0.478282 -0.373659 1.818428 8 1 0 1.453771 -2.582495 0.023210 9 1 0 -0.457216 -2.549540 1.625520 10 1 0 -1.315210 -0.422147 2.516278 11 6 0 1.720781 2.068404 0.167216 12 1 0 2.559518 2.188370 -0.502769 13 1 0 1.341482 3.008676 0.537908 14 6 0 2.795390 -0.480707 -0.837373 15 1 0 3.332769 0.384286 -1.197623 16 1 0 3.186454 -1.411013 -1.223572 17 8 0 -0.902649 -0.735446 -1.586993 18 8 0 -2.778052 0.592934 -0.343332 19 16 0 -1.530689 0.362546 -0.962228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487787 0.000000 3 H 2.189710 3.499216 0.000000 4 C 1.473903 2.525133 1.091016 0.000000 5 C 2.528823 1.474655 3.922167 2.831226 0.000000 6 C 2.880469 2.472135 3.442831 2.440039 1.347392 7 C 2.471992 2.874192 2.130299 1.348551 2.435571 8 H 3.500763 2.188808 5.012839 3.921915 1.091076 9 H 3.967718 3.473362 4.306655 3.396019 2.134801 10 H 3.473893 3.963594 2.491187 2.135612 3.393849 11 C 1.343583 2.487654 2.640981 2.442621 3.783215 12 H 2.140115 2.771702 3.721074 3.452453 4.221844 13 H 2.137730 3.487855 2.443180 2.704831 4.666349 14 C 2.485688 1.343334 4.659350 3.779053 2.442117 15 H 2.770861 2.141267 4.926802 4.219689 3.453037 16 H 3.486084 2.136291 5.613644 4.661271 2.700353 17 O 3.384943 3.102910 4.261127 3.526805 2.973341 18 O 4.087013 4.646633 3.480838 3.359351 4.523611 19 S 3.152730 3.500997 3.342209 2.913583 3.575687 6 7 8 9 10 6 C 0.000000 7 C 1.457297 0.000000 8 H 2.130535 3.440144 0.000000 9 H 1.088703 2.184517 2.494063 0.000000 10 H 2.185164 1.090777 4.306941 2.460772 0.000000 11 C 4.223492 3.677778 4.660782 5.309965 4.575825 12 H 4.923206 4.602193 4.925493 6.006503 5.562640 13 H 4.883583 4.048636 5.615933 5.942387 4.768910 14 C 3.676571 4.216831 2.637813 4.574424 5.305415 15 H 4.602922 4.918857 3.717910 5.562504 6.003924 16 H 4.043086 4.874440 2.434960 4.763392 5.935429 17 O 3.165226 3.450779 3.399567 3.716125 4.135843 18 O 3.946463 3.300977 5.303397 4.374677 3.368630 19 S 3.399335 3.062941 4.307128 4.040919 3.572419 11 12 13 14 15 11 C 0.000000 12 H 1.080163 0.000000 13 H 1.079533 1.799868 0.000000 14 C 2.943119 2.700290 4.022566 0.000000 15 H 2.701397 2.082176 3.723535 1.080171 0.000000 16 H 4.023535 3.723998 5.102978 1.080532 1.801438 17 O 4.221518 4.659490 4.854872 3.781840 4.398201 18 O 4.762055 5.573194 4.856228 5.697370 6.173773 19 S 3.841569 4.502725 4.183512 4.409265 4.869199 16 17 18 19 16 H 0.000000 17 O 4.160437 0.000000 18 O 6.353421 2.613125 0.000000 19 S 5.046311 1.410799 1.411391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3817974 0.8013699 0.7790363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8851128625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000419 -0.000106 0.000411 Rot= 1.000000 0.000054 -0.000017 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106270326422E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000307178 -0.000076087 0.000324660 2 6 0.000410112 -0.000071277 0.000384719 3 1 0.000021913 -0.000008625 0.000024444 4 6 0.000341632 -0.000096750 0.000363915 5 6 0.000696346 -0.000105132 0.000696294 6 6 0.000592002 -0.000110175 0.000591012 7 6 0.000384608 -0.000123489 0.000379881 8 1 0.000077700 -0.000000085 0.000088515 9 1 0.000061756 -0.000008638 0.000060882 10 1 0.000027367 -0.000011426 0.000024392 11 6 0.000147803 -0.000064319 0.000176467 12 1 0.000007945 -0.000003198 0.000010419 13 1 0.000005349 -0.000006681 0.000008238 14 6 0.000172073 -0.000004758 0.000122813 15 1 -0.000012563 -0.000004673 -0.000010175 16 1 0.000020354 0.000001352 0.000013106 17 8 -0.001367472 0.000251230 -0.001599638 18 8 -0.000233138 0.000332343 0.000047949 19 16 -0.001660966 0.000110387 -0.001707891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707891 RMS 0.000482311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004564281 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 7.27581 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.213109 0.874004 0.517318 2 6 0 1.751607 -0.414349 0.003924 3 1 0 -0.307836 1.748483 1.827507 4 6 0 0.068389 0.799478 1.442674 5 6 0 1.082849 -1.650448 0.450156 6 6 0 0.044396 -1.636658 1.308449 7 6 0 -0.472124 -0.375357 1.824495 8 1 0 1.468414 -2.584400 0.038470 9 1 0 -0.445635 -2.551654 1.637045 10 1 0 -1.309934 -0.424201 2.521187 11 6 0 1.723282 2.067485 0.170122 12 1 0 2.561355 2.187867 -0.500612 13 1 0 1.342681 3.007659 0.539729 14 6 0 2.798340 -0.480859 -0.835427 15 1 0 3.331863 0.384739 -1.199934 16 1 0 3.190390 -1.410990 -1.221025 17 8 0 -0.918543 -0.732869 -1.605676 18 8 0 -2.781250 0.596887 -0.342499 19 16 0 -1.540361 0.363290 -0.972427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487752 0.000000 3 H 2.189654 3.499229 0.000000 4 C 1.473846 2.525193 1.090986 0.000000 5 C 2.528702 1.474551 3.922222 2.831318 0.000000 6 C 2.880139 2.471921 3.442770 2.439949 1.347309 7 C 2.471765 2.874191 2.130187 1.348399 2.435693 8 H 3.500718 2.188723 5.012942 3.922051 1.091060 9 H 3.967411 3.473186 4.306558 3.395893 2.134745 10 H 3.473698 3.963552 2.491174 2.135499 3.393856 11 C 1.343585 2.487555 2.640858 2.442520 3.783068 12 H 2.140137 2.771602 3.720948 3.452371 4.221683 13 H 2.137703 3.487757 2.442970 2.704661 4.666208 14 C 2.485664 1.343348 4.659346 3.779106 2.442043 15 H 2.770821 2.141267 4.926723 4.219674 3.452948 16 H 3.486068 2.136327 5.613680 4.661368 2.700355 17 O 3.410731 3.134002 4.279815 3.551699 3.012303 18 O 4.095240 4.657188 3.486098 3.368728 4.539832 19 S 3.172029 3.520658 3.358200 2.934460 3.600016 6 7 8 9 10 6 C 0.000000 7 C 1.457386 0.000000 8 H 2.130466 3.440267 0.000000 9 H 1.088725 2.184515 2.494012 0.000000 10 H 2.185176 1.090730 4.306920 2.460645 0.000000 11 C 4.223165 3.677531 4.660721 5.309662 4.575633 12 H 4.922883 4.601981 4.925410 6.006215 5.562468 13 H 4.883252 4.048325 5.615887 5.942064 4.768669 14 C 3.676450 4.216900 2.637667 4.574350 5.305467 15 H 4.602767 4.918864 3.717777 5.562404 6.003949 16 H 4.043074 4.874601 2.434835 4.763439 5.935556 17 O 3.199408 3.477525 3.439323 3.747914 4.156858 18 O 3.962149 3.312580 5.322158 4.391697 3.377587 19 S 3.422520 3.083748 4.331687 4.062594 3.588674 11 12 13 14 15 11 C 0.000000 12 H 1.080158 0.000000 13 H 1.079534 1.799871 0.000000 14 C 2.942947 2.700067 4.022406 0.000000 15 H 2.701152 2.081827 3.723302 1.080171 0.000000 16 H 4.023368 3.723769 5.102817 1.080525 1.801417 17 O 4.239656 4.675635 4.869029 3.804210 4.413572 18 O 4.766157 5.576706 4.857669 5.704064 6.176597 19 S 3.855005 4.513953 4.194190 4.422181 4.877580 16 17 18 19 16 H 0.000000 17 O 4.182241 0.000000 18 O 6.361122 2.614106 0.000000 19 S 5.058644 1.410400 1.411093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755783 0.7951919 0.7741796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4223353256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 -0.000014 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108757793242E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279558 -0.000067369 0.000292178 2 6 0.000368255 -0.000061530 0.000342074 3 1 0.000018712 -0.000008084 0.000020451 4 6 0.000307808 -0.000087329 0.000323951 5 6 0.000619643 -0.000089594 0.000610321 6 6 0.000551828 -0.000099797 0.000549841 7 6 0.000369901 -0.000113453 0.000364366 8 1 0.000067943 -0.000000174 0.000075451 9 1 0.000058273 -0.000007426 0.000056949 10 1 0.000027415 -0.000010653 0.000025172 11 6 0.000154213 -0.000056296 0.000180957 12 1 0.000009788 -0.000002731 0.000012075 13 1 0.000007127 -0.000005856 0.000010107 14 6 0.000172949 -0.000005292 0.000127872 15 1 -0.000008318 -0.000004158 -0.000006319 16 1 0.000019986 0.000001155 0.000013560 17 8 -0.001263951 0.000211232 -0.001432684 18 8 -0.000203092 0.000291445 0.000042335 19 16 -0.001558038 0.000115913 -0.001608654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608654 RMS 0.000444724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004596131 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 7.57899 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217800 0.872820 0.522296 2 6 0 1.757661 -0.415275 0.009782 3 1 0 -0.304175 1.746885 1.831475 4 6 0 0.073626 0.797905 1.448211 5 6 0 1.093136 -1.651933 0.460455 6 6 0 0.053935 -1.638384 1.317731 7 6 0 -0.465679 -0.377065 1.830835 8 1 0 1.482313 -2.586108 0.052740 9 1 0 -0.433823 -2.553741 1.648756 10 1 0 -1.304167 -0.426283 2.526614 11 6 0 1.726080 2.066599 0.173341 12 1 0 2.563618 2.187389 -0.497977 13 1 0 1.344317 3.006657 0.542047 14 6 0 2.801517 -0.481009 -0.833227 15 1 0 3.331476 0.385136 -1.201609 16 1 0 3.194560 -1.410972 -1.218200 17 8 0 -0.934555 -0.730547 -1.623921 18 8 0 -2.784390 0.600695 -0.341642 19 16 0 -1.550231 0.364111 -0.982944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487720 0.000000 3 H 2.189599 3.499238 0.000000 4 C 1.473793 2.525244 1.090957 0.000000 5 C 2.528585 1.474456 3.922261 2.831390 0.000000 6 C 2.879835 2.471722 3.442706 2.439861 1.347236 7 C 2.471556 2.874184 2.130082 1.348261 2.435802 8 H 3.500663 2.188648 5.013010 3.922154 1.091043 9 H 3.967127 3.473021 4.306458 3.395771 2.134695 10 H 3.473511 3.963503 2.491157 2.135393 3.393861 11 C 1.343587 2.487459 2.640749 2.442433 3.782926 12 H 2.140157 2.771506 3.720837 3.452300 4.221528 13 H 2.137675 3.487661 2.442780 2.704510 4.666070 14 C 2.485650 1.343361 4.659342 3.779149 2.441974 15 H 2.770796 2.141266 4.926653 4.219658 3.452864 16 H 3.486060 2.136359 5.613708 4.661450 2.700357 17 O 3.436520 3.164871 4.298233 3.576393 3.050426 18 O 4.103409 4.667539 3.491082 3.377975 4.555535 19 S 3.191634 3.540494 3.374266 2.955605 3.624254 6 7 8 9 10 6 C 0.000000 7 C 1.457464 0.000000 8 H 2.130410 3.440373 0.000000 9 H 1.088744 2.184510 2.493971 0.000000 10 H 2.185184 1.090685 4.306898 2.460531 0.000000 11 C 4.222866 3.677307 4.660650 5.309386 4.575451 12 H 4.922585 4.601786 4.925321 6.005950 5.562301 13 H 4.882948 4.048041 5.615825 5.941769 4.768443 14 C 3.676322 4.216942 2.637551 4.574263 5.305484 15 H 4.602606 4.918847 3.717672 5.562289 6.003935 16 H 4.043042 4.874723 2.434754 4.763458 5.935638 17 O 3.233357 3.504302 3.477866 3.779575 4.178054 18 O 3.977824 3.324469 5.340038 4.408778 3.387128 19 S 3.446221 3.105310 4.355773 4.084859 3.605866 11 12 13 14 15 11 C 0.000000 12 H 1.080152 0.000000 13 H 1.079535 1.799874 0.000000 14 C 2.942797 2.699877 4.022266 0.000000 15 H 2.700945 2.081543 3.723105 1.080171 0.000000 16 H 4.023223 3.723574 5.102677 1.080517 1.801394 17 O 4.258305 4.692474 4.883787 3.826970 4.429685 18 O 4.770579 5.580612 4.859607 5.710875 6.179792 19 S 3.869066 4.525846 4.205598 4.435578 4.886647 16 17 18 19 16 H 0.000000 17 O 4.204424 0.000000 18 O 6.368909 2.615021 0.000000 19 S 5.071421 1.410030 1.410812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3695034 0.7890599 0.7691995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9623876486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 -0.000012 -0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111037153913E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-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 6 0.000256641 -0.000059254 0.000265936 2 6 0.000331670 -0.000052762 0.000305377 3 1 0.000016729 -0.000007561 0.000018022 4 6 0.000282146 -0.000078680 0.000294736 5 6 0.000550804 -0.000076104 0.000534917 6 6 0.000510596 -0.000089501 0.000507110 7 6 0.000353879 -0.000103148 0.000348306 8 1 0.000059354 -0.000000297 0.000064207 9 1 0.000054308 -0.000006316 0.000052542 10 1 0.000027118 -0.000009815 0.000025516 11 6 0.000156647 -0.000048970 0.000181586 12 1 0.000010760 -0.000002303 0.000012882 13 1 0.000008420 -0.000005090 0.000011435 14 6 0.000170474 -0.000004720 0.000129086 15 1 -0.000004936 -0.000003564 -0.000003313 16 1 0.000019224 0.000001070 0.000013452 17 8 -0.001165234 0.000173179 -0.001280617 18 8 -0.000174601 0.000254861 0.000035962 19 16 -0.001464000 0.000118974 -0.001517141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517141 RMS 0.000410458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004745831 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 7.88218 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222522 0.871698 0.527264 2 6 0 1.763632 -0.416133 0.015485 3 1 0 -0.300521 1.745315 1.835409 4 6 0 0.078911 0.796370 1.453760 5 6 0 1.103098 -1.653311 0.470293 6 6 0 0.063531 -1.640062 1.327030 7 6 0 -0.458969 -0.378765 1.837441 8 1 0 1.495480 -2.587634 0.066047 9 1 0 -0.421926 -2.555776 1.660497 10 1 0 -1.297944 -0.428372 2.532534 11 6 0 1.729139 2.065755 0.176838 12 1 0 2.566205 2.186947 -0.494985 13 1 0 1.346358 3.005682 0.544824 14 6 0 2.804883 -0.481143 -0.830815 15 1 0 3.331563 0.385501 -1.202707 16 1 0 3.198895 -1.410935 -1.215186 17 8 0 -0.950642 -0.728514 -1.641692 18 8 0 -2.787455 0.604355 -0.340773 19 16 0 -1.560303 0.364994 -0.993798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487692 0.000000 3 H 2.189546 3.499244 0.000000 4 C 1.473743 2.525290 1.090926 0.000000 5 C 2.528473 1.474369 3.922288 2.831449 0.000000 6 C 2.879553 2.471538 3.442639 2.439775 1.347172 7 C 2.471363 2.874174 2.129983 1.348135 2.435901 8 H 3.500600 2.188579 5.013053 3.922231 1.091026 9 H 3.966863 3.472867 4.306358 3.395653 2.134649 10 H 3.473333 3.963450 2.491135 2.135293 3.393864 11 C 1.343588 2.487366 2.640654 2.442359 3.782789 12 H 2.140177 2.771413 3.720738 3.452238 4.221377 13 H 2.137646 3.487568 2.442610 2.704376 4.665934 14 C 2.485643 1.343373 4.659334 3.779186 2.441911 15 H 2.770782 2.141265 4.926588 4.219641 3.452787 16 H 3.486056 2.136389 5.613729 4.661520 2.700361 17 O 3.462324 3.195481 4.316563 3.600982 3.087649 18 O 4.111554 4.677683 3.496055 3.387222 4.570699 19 S 3.211619 3.560528 3.390686 2.977188 3.648400 6 7 8 9 10 6 C 0.000000 7 C 1.457531 0.000000 8 H 2.130363 3.440466 0.000000 9 H 1.088761 2.184504 2.493939 0.000000 10 H 2.185188 1.090639 4.306876 2.460427 0.000000 11 C 4.222590 3.677104 4.660568 5.309131 4.575282 12 H 4.922308 4.601605 4.925224 6.005702 5.562141 13 H 4.882667 4.047783 5.615749 5.941496 4.768234 14 C 3.676194 4.216966 2.637461 4.574170 5.305477 15 H 4.602446 4.918814 3.717589 5.562169 6.003894 16 H 4.043003 4.874820 2.434708 4.763461 5.935688 17 O 3.266921 3.531066 3.515139 3.810889 4.199389 18 O 3.993381 3.336613 5.357035 4.425747 3.397213 19 S 3.470350 3.127623 4.379394 4.107564 3.623987 11 12 13 14 15 11 C 0.000000 12 H 1.080146 0.000000 13 H 1.079535 1.799877 0.000000 14 C 2.942665 2.699713 4.022141 0.000000 15 H 2.700770 2.081309 3.722935 1.080170 0.000000 16 H 4.023094 3.723404 5.102551 1.080509 1.801371 17 O 4.277407 4.709890 4.899110 3.850023 4.446461 18 O 4.775273 5.584806 4.862002 5.717752 6.183301 19 S 3.883736 4.538326 4.217733 4.449423 4.896368 16 17 18 19 16 H 0.000000 17 O 4.226850 0.000000 18 O 6.376706 2.615878 0.000000 19 S 5.084575 1.409686 1.410545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3635613 0.7829782 0.7641072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5054215691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 -0.000011 -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) = -0.113127525123E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.69D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237624 -0.000051670 0.000244873 2 6 0.000299610 -0.000044801 0.000273797 3 1 0.000015684 -0.000006978 0.000016842 4 6 0.000263183 -0.000070579 0.000274167 5 6 0.000488930 -0.000064329 0.000468687 6 6 0.000469393 -0.000079493 0.000464193 7 6 0.000337322 -0.000092896 0.000332464 8 1 0.000051758 -0.000000436 0.000054512 9 1 0.000050041 -0.000005357 0.000047900 10 1 0.000026598 -0.000008942 0.000025574 11 6 0.000155976 -0.000042240 0.000179340 12 1 0.000011058 -0.000001906 0.000013028 13 1 0.000009322 -0.000004383 0.000012340 14 6 0.000165410 -0.000003399 0.000127512 15 1 -0.000002262 -0.000002930 -0.000000979 16 1 0.000018167 0.000001048 0.000012937 17 8 -0.001072327 0.000137421 -0.001143629 18 8 -0.000147533 0.000222219 0.000028983 19 16 -0.001377956 0.000119649 -0.001432541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432541 RMS 0.000379347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005033124 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 8.18536 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227308 0.870641 0.532272 2 6 0 1.769527 -0.416918 0.021055 3 1 0 -0.296700 1.743776 1.839526 4 6 0 0.084328 0.794880 1.459438 5 6 0 1.112721 -1.654580 0.479672 6 6 0 0.073108 -1.641674 1.336272 7 6 0 -0.452012 -0.380437 1.844308 8 1 0 1.507909 -2.588983 0.078404 9 1 0 -0.410082 -2.557734 1.672120 10 1 0 -1.291291 -0.430448 2.538934 11 6 0 1.732424 2.064961 0.180579 12 1 0 2.569020 2.186553 -0.491748 13 1 0 1.348774 3.004745 0.548026 14 6 0 2.808402 -0.481244 -0.828228 15 1 0 3.332082 0.385857 -1.203272 16 1 0 3.203322 -1.410861 -1.212064 17 8 0 -0.966765 -0.726802 -1.658968 18 8 0 -2.790427 0.607865 -0.339902 19 16 0 -1.570580 0.365923 -1.005005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487666 0.000000 3 H 2.189493 3.499247 0.000000 4 C 1.473696 2.525331 1.090895 0.000000 5 C 2.528366 1.474290 3.922307 2.831499 0.000000 6 C 2.879291 2.471368 3.442571 2.439691 1.347117 7 C 2.471183 2.874164 2.129889 1.348019 2.435992 8 H 3.500533 2.188516 5.013080 3.922292 1.091009 9 H 3.966617 3.472723 4.306259 3.395541 2.134607 10 H 3.473163 3.963396 2.491111 2.135198 3.393867 11 C 1.343590 2.487277 2.640570 2.442296 3.782654 12 H 2.140195 2.771320 3.720651 3.452184 4.221228 13 H 2.137616 3.487478 2.442458 2.704255 4.665801 14 C 2.485641 1.343385 4.659323 3.779218 2.441855 15 H 2.770777 2.141263 4.926523 4.219625 3.452716 16 H 3.486057 2.136416 5.613741 4.661582 2.700367 17 O 3.488167 3.225802 4.334998 3.625572 3.123910 18 O 4.119700 4.687606 3.501267 3.396589 4.585294 19 S 3.232048 3.580775 3.407727 2.999367 3.672438 6 7 8 9 10 6 C 0.000000 7 C 1.457591 0.000000 8 H 2.130324 3.440550 0.000000 9 H 1.088775 2.184497 2.493912 0.000000 10 H 2.185189 1.090594 4.306855 2.460333 0.000000 11 C 4.222334 3.676919 4.660477 5.308892 4.575124 12 H 4.922048 4.601438 4.925117 6.005467 5.561990 13 H 4.882403 4.047547 5.615662 5.941240 4.768041 14 C 3.676070 4.216979 2.637391 4.574078 5.305455 15 H 4.602291 4.918773 3.717523 5.562050 6.003836 16 H 4.042960 4.874900 2.434688 4.763457 5.935718 17 O 3.299968 3.557792 3.551083 3.841660 4.220844 18 O 4.008718 3.348985 5.373129 4.442442 3.407815 19 S 3.494815 3.150688 4.402538 4.130559 3.643036 11 12 13 14 15 11 C 0.000000 12 H 1.080139 0.000000 13 H 1.079536 1.799879 0.000000 14 C 2.942547 2.699568 4.022028 0.000000 15 H 2.700619 2.081115 3.722785 1.080168 0.000000 16 H 4.022976 3.723249 5.102435 1.080500 1.801347 17 O 4.296917 4.727771 4.914975 3.873282 4.463828 18 O 4.780189 5.589184 4.864816 5.724640 6.187068 19 S 3.898997 4.551309 4.230592 4.463679 4.906711 16 17 18 19 16 H 0.000000 17 O 4.249387 0.000000 18 O 6.384430 2.616680 0.000000 19 S 5.098037 1.409365 1.410292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3577386 0.7769501 0.7589165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0515678712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 -0.000011 -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) = -0.115047049226E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221751 -0.000044567 0.000228007 2 6 0.000271338 -0.000037509 0.000246536 3 1 0.000015335 -0.000006303 0.000016617 4 6 0.000249544 -0.000062868 0.000260331 5 6 0.000433156 -0.000053983 0.000410330 6 6 0.000429114 -0.000069920 0.000422250 7 6 0.000320909 -0.000082942 0.000317480 8 1 0.000044998 -0.000000584 0.000046110 9 1 0.000045637 -0.000004566 0.000043226 10 1 0.000025958 -0.000008063 0.000025467 11 6 0.000153028 -0.000036035 0.000175092 12 1 0.000010852 -0.000001534 0.000012688 13 1 0.000009927 -0.000003732 0.000012930 14 6 0.000158518 -0.000001609 0.000124078 15 1 -0.000000148 -0.000002276 0.000000835 16 1 0.000016913 0.000001059 0.000012147 17 8 -0.000985954 0.000104261 -0.001021497 18 8 -0.000121749 0.000193172 0.000021565 19 16 -0.001299128 0.000117999 -0.001354191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354191 RMS 0.000351222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005473846 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 8.48855 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232182 0.869655 0.537366 2 6 0 1.775344 -0.417623 0.026510 3 1 0 -0.292553 1.742274 1.844029 4 6 0 0.089954 0.793446 1.465351 5 6 0 1.121980 -1.655734 0.488585 6 6 0 0.082597 -1.643202 1.345391 7 6 0 -0.444817 -0.382063 1.851443 8 1 0 1.519578 -2.590162 0.089807 9 1 0 -0.398418 -2.559593 1.683494 10 1 0 -1.284221 -0.432489 2.545817 11 6 0 1.735905 2.064229 0.184532 12 1 0 2.571970 2.186221 -0.488370 13 1 0 1.351539 3.003858 0.551627 14 6 0 2.812040 -0.481299 -0.825498 15 1 0 3.333001 0.386220 -1.203342 16 1 0 3.207775 -1.410736 -1.208904 17 8 0 -0.982890 -0.725440 -1.675740 18 8 0 -2.793282 0.611224 -0.339042 19 16 0 -1.581057 0.366877 -1.016572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487644 0.000000 3 H 2.189440 3.499246 0.000000 4 C 1.473651 2.525369 1.090863 0.000000 5 C 2.528264 1.474217 3.922320 2.831543 0.000000 6 C 2.879046 2.471211 3.442503 2.439611 1.347068 7 C 2.471016 2.874153 2.129800 1.347913 2.436078 8 H 3.500463 2.188458 5.013094 3.922340 1.090991 9 H 3.966384 3.472588 4.306163 3.395433 2.134568 10 H 3.473002 3.963341 2.491086 2.135107 3.393868 11 C 1.343591 2.487190 2.640497 2.442241 3.782523 12 H 2.140213 2.771230 3.720573 3.452137 4.221082 13 H 2.137586 3.487390 2.442321 2.704147 4.665670 14 C 2.485644 1.343395 4.659308 3.779248 2.441805 15 H 2.770779 2.141260 4.926458 4.219610 3.452652 16 H 3.486059 2.136441 5.613748 4.661638 2.700376 17 O 3.514074 3.255804 4.353729 3.650270 3.159150 18 O 4.127861 4.697286 3.506953 3.406184 4.599276 19 S 3.252971 3.601234 3.425638 3.022281 3.696331 6 7 8 9 10 6 C 0.000000 7 C 1.457644 0.000000 8 H 2.130290 3.440626 0.000000 9 H 1.088788 2.184490 2.493888 0.000000 10 H 2.185187 1.090550 4.306835 2.460248 0.000000 11 C 4.222093 3.676749 4.660379 5.308667 4.574979 12 H 4.921802 4.601283 4.925003 6.005243 5.561847 13 H 4.882156 4.047330 5.615566 5.940998 4.767862 14 C 3.675953 4.216987 2.637336 4.573990 5.305422 15 H 4.602143 4.918727 3.717471 5.561935 6.003767 16 H 4.042919 4.874968 2.434688 4.763450 5.935733 17 O 3.332384 3.584474 3.585623 3.871715 4.242425 18 O 4.023734 3.361566 5.388278 4.458711 3.418920 19 S 3.519522 3.174501 4.425165 4.153699 3.663020 11 12 13 14 15 11 C 0.000000 12 H 1.080131 0.000000 13 H 1.079536 1.799882 0.000000 14 C 2.942438 2.699436 4.021923 0.000000 15 H 2.700486 2.080951 3.722652 1.080165 0.000000 16 H 4.022866 3.723106 5.102325 1.080490 1.801323 17 O 4.316795 4.746014 4.931368 3.896667 4.481726 18 O 4.785278 5.593642 4.868010 5.731481 6.191040 19 S 3.914829 4.564717 4.244176 4.478304 4.917644 16 17 18 19 16 H 0.000000 17 O 4.271913 0.000000 18 O 6.392000 2.617432 0.000000 19 S 5.111732 1.409064 1.410050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3520205 0.7709791 0.7536436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6009857031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 -0.000011 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116812931880E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208356 -0.000037914 0.000214462 2 6 0.000246206 -0.000030796 0.000222879 3 1 0.000015486 -0.000005534 0.000017084 4 6 0.000240001 -0.000055475 0.000251566 5 6 0.000382695 -0.000044830 0.000358681 6 6 0.000390450 -0.000060876 0.000382174 7 6 0.000305152 -0.000073451 0.000303785 8 1 0.000038940 -0.000000731 0.000038785 9 1 0.000041236 -0.000003941 0.000038675 10 1 0.000025285 -0.000007199 0.000025299 11 6 0.000148521 -0.000030288 0.000169570 12 1 0.000010293 -0.000001188 0.000012025 13 1 0.000010313 -0.000003133 0.000013289 14 6 0.000150474 0.000000457 0.000119536 15 1 0.000001540 -0.000001622 0.000002261 16 1 0.000015540 0.000001090 0.000011195 17 8 -0.000906542 0.000073899 -0.000913662 18 8 -0.000097196 0.000167412 0.000013904 19 16 -0.001226749 0.000114121 -0.001281509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281509 RMS 0.000325895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006068586 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 8.79173 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237165 0.868751 0.542585 2 6 0 1.781077 -0.418241 0.031861 3 1 0 -0.287937 1.740819 1.849098 4 6 0 0.095856 0.792080 1.471596 5 6 0 1.130843 -1.656769 0.497014 6 6 0 0.091932 -1.644631 1.354331 7 6 0 -0.437392 -0.383624 1.858855 8 1 0 1.530445 -2.591171 0.100235 9 1 0 -0.387049 -2.561333 1.694505 10 1 0 -1.276738 -0.434473 2.553199 11 6 0 1.739550 2.063570 0.188672 12 1 0 2.574972 2.185961 -0.484943 13 1 0 1.354631 3.003035 0.555607 14 6 0 2.815763 -0.481297 -0.822648 15 1 0 3.334292 0.386607 -1.202936 16 1 0 3.212189 -1.410546 -1.205766 17 8 0 -0.998987 -0.724454 -1.692013 18 8 0 -2.795994 0.614430 -0.338202 19 16 0 -1.591722 0.367832 -1.028500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487624 0.000000 3 H 2.189386 3.499243 0.000000 4 C 1.473610 2.525407 1.090830 0.000000 5 C 2.528167 1.474151 3.922329 2.831583 0.000000 6 C 2.878815 2.471066 3.442436 2.439534 1.347024 7 C 2.470860 2.874145 2.129715 1.347814 2.436159 8 H 3.500392 2.188405 5.013100 3.922380 1.090974 9 H 3.966165 3.472463 4.306069 3.395329 2.134530 10 H 3.472848 3.963286 2.491060 2.135020 3.393869 11 C 1.343592 2.487107 2.640433 2.442194 3.782396 12 H 2.140230 2.771141 3.720503 3.452096 4.220938 13 H 2.137554 3.487305 2.442199 2.704048 4.665542 14 C 2.485651 1.343405 4.659289 3.779277 2.441761 15 H 2.770785 2.141257 4.926392 4.219597 3.452594 16 H 3.486064 2.136463 5.613748 4.661690 2.700386 17 O 3.540072 3.285463 4.372942 3.675184 3.193310 18 O 4.136042 4.706690 3.513315 3.416098 4.612589 19 S 3.274421 3.621885 3.444636 3.046044 3.720022 6 7 8 9 10 6 C 0.000000 7 C 1.457693 0.000000 8 H 2.130261 3.440696 0.000000 9 H 1.088800 2.184482 2.493867 0.000000 10 H 2.185183 1.090505 4.306815 2.460169 0.000000 11 C 4.221867 3.676594 4.660275 5.308454 4.574845 12 H 4.921569 4.601140 4.924882 6.005028 5.561713 13 H 4.881922 4.047130 5.615462 5.940768 4.767697 14 C 3.675845 4.216991 2.637295 4.573906 5.305384 15 H 4.602004 4.918681 3.717430 5.561825 6.003692 16 H 4.042882 4.875029 2.434703 4.763444 5.935739 17 O 3.364081 3.611124 3.618675 3.900910 4.264159 18 O 4.038334 3.374341 5.402423 4.474414 3.430530 19 S 3.544373 3.199060 4.447209 4.176841 3.683949 11 12 13 14 15 11 C 0.000000 12 H 1.080123 0.000000 13 H 1.079536 1.799885 0.000000 14 C 2.942338 2.699313 4.021823 0.000000 15 H 2.700366 2.080806 3.722530 1.080162 0.000000 16 H 4.022761 3.722969 5.102221 1.080480 1.801299 17 O 4.337008 4.764527 4.948281 3.920108 4.500107 18 O 4.790487 5.598082 4.871552 5.738216 6.195166 19 S 3.931210 4.578470 4.258484 4.493253 4.929138 16 17 18 19 16 H 0.000000 17 O 4.294318 0.000000 18 O 6.399333 2.618137 0.000000 19 S 5.125585 1.408784 1.409820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463925 0.7650689 0.7483072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1538915456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 -0.000011 -0.000029 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) = -0.118441378800E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196865 -0.000031688 0.000203487 2 6 0.000223670 -0.000024587 0.000202221 3 1 0.000015978 -0.000004707 0.000018005 4 6 0.000233497 -0.000048385 0.000246463 5 6 0.000336880 -0.000036690 0.000312787 6 6 0.000353887 -0.000052399 0.000344566 7 6 0.000290405 -0.000064518 0.000291604 8 1 0.000033467 -0.000000859 0.000032359 9 1 0.000036949 -0.000003454 0.000034354 10 1 0.000024642 -0.000006371 0.000025125 11 6 0.000143040 -0.000024964 0.000163345 12 1 0.000009484 -0.000000869 0.000011170 13 1 0.000010549 -0.000002587 0.000013487 14 6 0.000141847 0.000002654 0.000114464 15 1 0.000002909 -0.000000981 0.000003402 16 1 0.000014120 0.000001133 0.000010174 17 8 -0.000834279 0.000046492 -0.000819251 18 8 -0.000073790 0.000144645 0.000006149 19 16 -0.001160120 0.000108134 -0.001213909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213909 RMS 0.000303158 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006815628 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 9.09490 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242270 0.867935 0.547958 2 6 0 1.786714 -0.418764 0.037114 3 1 0 -0.282731 1.739422 1.854886 4 6 0 0.102090 0.790793 1.478252 5 6 0 1.139270 -1.657676 0.504938 6 6 0 0.101054 -1.645944 1.363041 7 6 0 -0.429739 -0.385102 1.866559 8 1 0 1.540458 -2.592011 0.109652 9 1 0 -0.376079 -2.562938 1.705057 10 1 0 -1.268836 -0.436380 2.561103 11 6 0 1.743335 2.062994 0.192976 12 1 0 2.577955 2.185784 -0.481545 13 1 0 1.358034 3.002287 0.559950 14 6 0 2.819544 -0.481226 -0.819696 15 1 0 3.335939 0.387030 -1.202065 16 1 0 3.216510 -1.410281 -1.202697 17 8 0 -1.015030 -0.723863 -1.707800 18 8 0 -2.798534 0.617482 -0.337393 19 16 0 -1.602558 0.368762 -1.040780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487608 0.000000 3 H 2.189333 3.499238 0.000000 4 C 1.473571 2.525444 1.090796 0.000000 5 C 2.528076 1.474091 3.922335 2.831622 0.000000 6 C 2.878598 2.470932 3.442369 2.439460 1.346986 7 C 2.470714 2.874138 2.129635 1.347721 2.436236 8 H 3.500323 2.188357 5.013100 3.922414 1.090956 9 H 3.965958 3.472346 4.305979 3.395231 2.134495 10 H 3.472700 3.963233 2.491036 2.134938 3.393870 11 C 1.343593 2.487026 2.640376 2.442154 3.782274 12 H 2.140246 2.771054 3.720440 3.452059 4.220799 13 H 2.137522 3.487222 2.442088 2.703956 4.665419 14 C 2.485660 1.343414 4.659268 3.779306 2.441722 15 H 2.770794 2.141254 4.926326 4.219586 3.452541 16 H 3.486070 2.136482 5.613745 4.661741 2.700398 17 O 3.566184 3.314752 4.392808 3.700414 3.226334 18 O 4.144234 4.715778 3.520526 3.426401 4.625166 19 S 3.296409 3.642694 3.464900 3.070742 3.743436 6 7 8 9 10 6 C 0.000000 7 C 1.457737 0.000000 8 H 2.130237 3.440763 0.000000 9 H 1.088810 2.184475 2.493847 0.000000 10 H 2.185177 1.090461 4.306796 2.460097 0.000000 11 C 4.221654 3.676452 4.660169 5.308252 4.574721 12 H 4.921349 4.601008 4.924758 6.004823 5.561587 13 H 4.881701 4.046944 5.615355 5.940550 4.767545 14 C 3.675744 4.216995 2.637264 4.573828 5.305343 15 H 4.601873 4.918636 3.717397 5.561722 6.003615 16 H 4.042848 4.875086 2.434728 4.763439 5.935740 17 O 3.394988 3.637769 3.650155 3.929128 4.286094 18 O 4.052429 3.387295 5.415491 4.489427 3.442657 19 S 3.569270 3.224350 4.468581 4.199849 3.705831 11 12 13 14 15 11 C 0.000000 12 H 1.080114 0.000000 13 H 1.079536 1.799888 0.000000 14 C 2.942242 2.699195 4.021728 0.000000 15 H 2.700256 2.080674 3.722416 1.080157 0.000000 16 H 4.022659 3.722834 5.102119 1.080470 1.801275 17 O 4.357533 4.783230 4.965714 3.943546 4.518937 18 O 4.795765 5.602409 4.875405 5.744786 6.199397 19 S 3.948110 4.592494 4.273511 4.508474 4.941164 16 17 18 19 16 H 0.000000 17 O 4.316507 0.000000 18 O 6.406351 2.618798 0.000000 19 S 5.139517 1.408522 1.409600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3408411 0.7592242 0.7429270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7105814664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 -0.000012 -0.000026 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) = -0.119947464290E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.67D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186813 -0.000025868 0.000194460 2 6 0.000203297 -0.000018844 0.000184064 3 1 0.000016694 -0.000003879 0.000019182 4 6 0.000229133 -0.000041623 0.000243836 5 6 0.000295165 -0.000029416 0.000271856 6 6 0.000319717 -0.000044472 0.000309783 7 6 0.000276851 -0.000056212 0.000280933 8 1 0.000028488 -0.000000941 0.000026699 9 1 0.000032856 -0.000003067 0.000030328 10 1 0.000024073 -0.000005594 0.000024970 11 6 0.000137036 -0.000020036 0.000156838 12 1 0.000008504 -0.000000579 0.000010236 13 1 0.000010690 -0.000002095 0.000013572 14 6 0.000133078 0.000004880 0.000109265 15 1 0.000004040 -0.000000368 0.000004338 16 1 0.000012705 0.000001194 0.000009151 17 8 -0.000769114 0.000022099 -0.000737184 18 8 -0.000051527 0.000124602 -0.000001553 19 16 -0.001098501 0.000100218 -0.001150775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150775 RMS 0.000282773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007701218 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 9.39808 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247502 0.867219 0.553505 2 6 0 1.792238 -0.419185 0.042268 3 1 0 -0.276839 1.738096 1.861517 4 6 0 0.108695 0.789600 1.485383 5 6 0 1.147219 -1.658448 0.512332 6 6 0 0.109909 -1.647130 1.371481 7 6 0 -0.421864 -0.386480 1.874568 8 1 0 1.549557 -2.592680 0.118019 9 1 0 -0.365594 -2.564392 1.715072 10 1 0 -1.260508 -0.438190 2.569558 11 6 0 1.747233 2.062510 0.197425 12 1 0 2.580856 2.185699 -0.478242 13 1 0 1.361733 3.001625 0.564646 14 6 0 2.823355 -0.481078 -0.816658 15 1 0 3.337930 0.387500 -1.200733 16 1 0 3.220690 -1.409931 -1.199735 17 8 0 -1.031000 -0.723682 -1.723127 18 8 0 -2.800871 0.620382 -0.336624 19 16 0 -1.613541 0.369637 -1.053391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487594 0.000000 3 H 2.189279 3.499231 0.000000 4 C 1.473534 2.525482 1.090761 0.000000 5 C 2.527992 1.474036 3.922341 2.831660 0.000000 6 C 2.878394 2.470807 3.442305 2.439390 1.346951 7 C 2.470577 2.874133 2.129561 1.347636 2.436311 8 H 3.500255 2.188312 5.013096 3.922446 1.090939 9 H 3.965762 3.472236 4.305894 3.395138 2.134460 10 H 3.472560 3.963182 2.491013 2.134858 3.393870 11 C 1.343594 2.486948 2.640325 2.442119 3.782157 12 H 2.140263 2.770969 3.720382 3.452028 4.220665 13 H 2.137490 3.487141 2.441987 2.703871 4.665301 14 C 2.485671 1.343423 4.659245 3.779337 2.441689 15 H 2.770806 2.141251 4.926261 4.219580 3.452493 16 H 3.486077 2.136498 5.613738 4.661792 2.700411 17 O 3.592435 3.343652 4.413477 3.726051 3.258175 18 O 4.152419 4.724501 3.528717 3.437138 4.636939 19 S 3.318926 3.663610 3.486566 3.096424 3.766485 6 7 8 9 10 6 C 0.000000 7 C 1.457777 0.000000 8 H 2.130216 3.440825 0.000000 9 H 1.088819 2.184469 2.493829 0.000000 10 H 2.185169 1.090417 4.306777 2.460030 0.000000 11 C 4.221453 3.676322 4.660061 5.308061 4.574606 12 H 4.921141 4.600885 4.924633 6.004628 5.561470 13 H 4.881492 4.046773 5.615247 5.940343 4.767405 14 C 3.675652 4.217000 2.637242 4.573756 5.305302 15 H 4.601752 4.918594 3.717372 5.561625 6.003539 16 H 4.042818 4.875140 2.434760 4.763435 5.935738 17 O 3.425059 3.664445 3.679979 3.956285 4.308285 18 O 4.065940 3.400414 5.427401 4.503644 3.455312 19 S 3.594111 3.250346 4.489177 4.222592 3.728670 11 12 13 14 15 11 C 0.000000 12 H 1.080106 0.000000 13 H 1.079536 1.799892 0.000000 14 C 2.942149 2.699080 4.021636 0.000000 15 H 2.700152 2.080546 3.722306 1.080152 0.000000 16 H 4.022559 3.722700 5.102018 1.080459 1.801251 17 O 4.378351 4.802056 4.983672 3.966938 4.538190 18 O 4.801061 5.606537 4.879537 5.751136 6.203692 19 S 3.965497 4.606717 4.289250 4.523915 4.953695 16 17 18 19 16 H 0.000000 17 O 4.338404 0.000000 18 O 6.412981 2.619416 0.000000 19 S 5.153452 1.408277 1.409390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3353556 0.7534508 0.7375233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2714320782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 -0.000014 -0.000023 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) = -0.121344959459E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=9.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177824 -0.000020453 0.000186869 2 6 0.000184760 -0.000013544 0.000168011 3 1 0.000017545 -0.000003112 0.000020448 4 6 0.000226163 -0.000035237 0.000242703 5 6 0.000257134 -0.000022886 0.000235287 6 6 0.000288068 -0.000037059 0.000277934 7 6 0.000264514 -0.000048567 0.000271588 8 1 0.000023933 -0.000000941 0.000021711 9 1 0.000029012 -0.000002736 0.000026630 10 1 0.000023604 -0.000004882 0.000024829 11 6 0.000130822 -0.000015488 0.000150330 12 1 0.000007410 -0.000000319 0.000009312 13 1 0.000010772 -0.000001661 0.000013573 14 6 0.000124485 0.000007068 0.000104199 15 1 0.000004984 0.000000197 0.000005124 16 1 0.000011337 0.000001277 0.000008175 17 8 -0.000710796 0.000000706 -0.000666245 18 8 -0.000030375 0.000107027 -0.000009120 19 16 -0.001041194 0.000090612 -0.001091356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091356 RMS 0.000264476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008709924 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 9.70125 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252860 0.866609 0.559237 2 6 0 1.797632 -0.419496 0.047320 3 1 0 -0.270193 1.736856 1.869080 4 6 0 0.115701 0.788511 1.493032 5 6 0 1.154650 -1.659078 0.519172 6 6 0 0.118451 -1.648174 1.379619 7 6 0 -0.413769 -0.387745 1.882892 8 1 0 1.557685 -2.593175 0.125298 9 1 0 -0.355668 -2.565682 1.724490 10 1 0 -1.251746 -0.439886 2.578586 11 6 0 1.751225 2.062128 0.202002 12 1 0 2.583626 2.185715 -0.475082 13 1 0 1.365717 3.001059 0.569684 14 6 0 2.827177 -0.480845 -0.813541 15 1 0 3.340257 0.388025 -1.198936 16 1 0 3.224691 -1.409491 -1.196905 17 8 0 -1.046883 -0.723917 -1.738028 18 8 0 -2.802974 0.623134 -0.335902 19 16 0 -1.624640 0.370427 -1.066304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487583 0.000000 3 H 2.189225 3.499223 0.000000 4 C 1.473500 2.525520 1.090726 0.000000 5 C 2.527914 1.473985 3.922346 2.831697 0.000000 6 C 2.878202 2.470691 3.442244 2.439324 1.346921 7 C 2.470449 2.874131 2.129491 1.347556 2.436383 8 H 3.500190 2.188272 5.013091 3.922475 1.090922 9 H 3.965577 3.472133 4.305815 3.395051 2.134428 10 H 3.472427 3.963133 2.490994 2.134783 3.393871 11 C 1.343596 2.486873 2.640280 2.442089 3.782046 12 H 2.140279 2.770887 3.720329 3.452000 4.220539 13 H 2.137457 3.487064 2.441893 2.703790 4.665188 14 C 2.485684 1.343431 4.659221 3.779370 2.441660 15 H 2.770820 2.141247 4.926196 4.219578 3.452449 16 H 3.486085 2.136512 5.613731 4.661844 2.700423 17 O 3.618842 3.372151 4.435073 3.752170 3.288802 18 O 4.160570 4.732812 3.537980 3.448335 4.647841 19 S 3.341944 3.684574 3.509720 3.123104 3.789074 6 7 8 9 10 6 C 0.000000 7 C 1.457815 0.000000 8 H 2.130198 3.440886 0.000000 9 H 1.088828 2.184463 2.493811 0.000000 10 H 2.185160 1.090373 4.306760 2.459969 0.000000 11 C 4.221264 3.676203 4.659955 5.307880 4.574501 12 H 4.920946 4.600773 4.924510 6.004443 5.561362 13 H 4.881295 4.046613 5.615139 5.940147 4.767274 14 C 3.675568 4.217007 2.637226 4.573690 5.305263 15 H 4.601640 4.918557 3.717353 5.561535 6.003466 16 H 4.042793 4.875194 2.434798 4.763434 5.935736 17 O 3.454269 3.691193 3.708083 3.982324 4.330796 18 O 4.078796 3.413681 5.438078 4.516975 3.468509 19 S 3.618792 3.277009 4.508885 4.244945 3.752450 11 12 13 14 15 11 C 0.000000 12 H 1.080096 0.000000 13 H 1.079536 1.799896 0.000000 14 C 2.942059 2.698965 4.021546 0.000000 15 H 2.700050 2.080419 3.722200 1.080147 0.000000 16 H 4.022459 3.722565 5.101918 1.080448 1.801228 17 O 4.399450 4.820952 5.002161 3.990250 4.557854 18 O 4.806326 5.610391 4.883913 5.757213 6.208010 19 S 3.983329 4.621073 4.305684 4.539518 4.966700 16 17 18 19 16 H 0.000000 17 O 4.359951 0.000000 18 O 6.419162 2.619992 0.000000 19 S 5.167319 1.408050 1.409191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3299284 0.7477558 0.7321159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8368815607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 -0.000015 -0.000020 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) = -0.122646155086E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169609 -0.000015440 0.000180292 2 6 0.000167810 -0.000008685 0.000153737 3 1 0.000018465 -0.000002467 0.000021665 4 6 0.000223953 -0.000029280 0.000242242 5 6 0.000222463 -0.000017004 0.000202583 6 6 0.000258944 -0.000030100 0.000248990 7 6 0.000253290 -0.000041613 0.000263243 8 1 0.000019746 -0.000000816 0.000017331 9 1 0.000025447 -0.000002418 0.000023269 10 1 0.000023234 -0.000004249 0.000024669 11 6 0.000124613 -0.000011309 0.000143987 12 1 0.000006242 -0.000000090 0.000008462 13 1 0.000010820 -0.000001288 0.000013507 14 6 0.000116280 0.000009172 0.000099409 15 1 0.000005776 0.000000691 0.000005806 16 1 0.000010038 0.000001392 0.000007271 17 8 -0.000658916 -0.000017775 -0.000605160 18 8 -0.000010430 0.000091703 -0.000016453 19 16 -0.000987383 0.000079577 -0.001034849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034849 RMS 0.000247977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009809075 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 10.00442 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258338 0.866115 0.565159 2 6 0 1.802877 -0.419691 0.052267 3 1 0 -0.262747 1.735710 1.877627 4 6 0 0.123120 0.787536 1.501222 5 6 0 1.161527 -1.659561 0.525438 6 6 0 0.126644 -1.649068 1.387429 7 6 0 -0.405464 -0.388883 1.891535 8 1 0 1.564796 -2.593494 0.131460 9 1 0 -0.346355 -2.566799 1.733270 10 1 0 -1.242549 -0.441454 2.588201 11 6 0 1.755290 2.061855 0.206693 12 1 0 2.586227 2.185837 -0.472100 13 1 0 1.369972 3.000598 0.575054 14 6 0 2.830992 -0.480521 -0.810350 15 1 0 3.342916 0.388613 -1.196673 16 1 0 3.228487 -1.408953 -1.194222 17 8 0 -1.062675 -0.724569 -1.752545 18 8 0 -2.804815 0.625744 -0.335234 19 16 0 -1.635822 0.371103 -1.079477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487574 0.000000 3 H 2.189171 3.499214 0.000000 4 C 1.473468 2.525560 1.090692 0.000000 5 C 2.527842 1.473940 3.922351 2.831735 0.000000 6 C 2.878021 2.470584 3.442186 2.439262 1.346894 7 C 2.470330 2.874131 2.129427 1.347482 2.436453 8 H 3.500129 2.188235 5.013085 3.922504 1.090905 9 H 3.965403 3.472037 4.305741 3.394969 2.134396 10 H 3.472301 3.963087 2.490978 2.134711 3.393871 11 C 1.343597 2.486801 2.640239 2.442063 3.781942 12 H 2.140295 2.770808 3.720280 3.451976 4.220419 13 H 2.137424 3.486989 2.441805 2.703715 4.665082 14 C 2.485698 1.343439 4.659198 3.779405 2.441635 15 H 2.770834 2.141244 4.926134 4.219580 3.452410 16 H 3.486093 2.136524 5.613722 4.661897 2.700436 17 O 3.645426 3.400248 4.457691 3.778832 3.318206 18 O 4.168657 4.740667 3.548365 3.459993 4.657816 19 S 3.365416 3.705516 3.534396 3.150762 3.811103 6 7 8 9 10 6 C 0.000000 7 C 1.457850 0.000000 8 H 2.130183 3.440944 0.000000 9 H 1.088836 2.184458 2.493794 0.000000 10 H 2.185149 1.090330 4.306743 2.459911 0.000000 11 C 4.221087 3.676094 4.659852 5.307710 4.574404 12 H 4.920762 4.600670 4.924389 6.004269 5.561261 13 H 4.881108 4.046465 5.615033 5.939962 4.767153 14 C 3.675492 4.217017 2.637217 4.573631 5.305225 15 H 4.601536 4.918524 3.717339 5.561451 6.003396 16 H 4.042772 4.875247 2.434838 4.763435 5.935734 17 O 3.482617 3.718055 3.734429 4.007223 4.353687 18 O 4.090940 3.427077 5.447458 4.529356 3.482250 19 S 3.643213 3.304281 4.527599 4.266794 3.777139 11 12 13 14 15 11 C 0.000000 12 H 1.080087 0.000000 13 H 1.079536 1.799900 0.000000 14 C 2.941970 2.698850 4.021457 0.000000 15 H 2.699950 2.080288 3.722094 1.080141 0.000000 16 H 4.022360 3.722429 5.101819 1.080438 1.801206 17 O 4.420826 4.839886 5.021191 4.013469 4.577925 18 O 4.811513 5.613908 4.888497 5.762975 6.212318 19 S 4.001564 4.635500 4.322790 4.555230 4.980147 16 17 18 19 16 H 0.000000 17 O 4.381116 0.000000 18 O 6.424841 2.620528 0.000000 19 S 5.181048 1.407841 1.409001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3245563 0.7421466 0.7267227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4073936575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 -0.000017 -0.000017 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) = -0.123861708337E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161921 -0.000010831 0.000174379 2 6 0.000152266 -0.000004265 0.000140975 3 1 0.000019400 -0.000001993 0.000022725 4 6 0.000221974 -0.000023794 0.000241764 5 6 0.000190919 -0.000011687 0.000173368 6 6 0.000232237 -0.000023536 0.000222776 7 6 0.000242982 -0.000035369 0.000255496 8 1 0.000015891 -0.000000529 0.000013516 9 1 0.000022175 -0.000002075 0.000020234 10 1 0.000022955 -0.000003702 0.000024449 11 6 0.000118544 -0.000007484 0.000137893 12 1 0.000005037 0.000000108 0.000007733 13 1 0.000010843 -0.000000980 0.000013378 14 6 0.000108589 0.000011155 0.000094951 15 1 0.000006430 0.000001094 0.000006406 16 1 0.000008826 0.000001542 0.000006460 17 8 -0.000612955 -0.000033469 -0.000552640 18 8 0.000008207 0.000078425 -0.000023497 19 16 -0.000936241 0.000067393 -0.000980363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980363 RMS 0.000232970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010969368 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 10.30759 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263928 0.865740 0.571268 2 6 0 1.807960 -0.419765 0.057103 3 1 0 -0.254485 1.734668 1.887178 4 6 0 0.130953 0.786682 1.509957 5 6 0 1.167826 -1.659890 0.531120 6 6 0 0.134459 -1.649804 1.394895 7 6 0 -0.396958 -0.389887 1.900492 8 1 0 1.570858 -2.593634 0.136495 9 1 0 -0.337694 -2.567733 1.741388 10 1 0 -1.232921 -0.442883 2.598405 11 6 0 1.759415 2.061696 0.211489 12 1 0 2.588635 2.186073 -0.469312 13 1 0 1.374486 3.000248 0.580744 14 6 0 2.834790 -0.480101 -0.807090 15 1 0 3.345902 0.389267 -1.193942 16 1 0 3.232060 -1.408316 -1.191690 17 8 0 -1.078385 -0.725631 -1.766730 18 8 0 -2.806369 0.628224 -0.334629 19 16 0 -1.647047 0.371635 -1.092860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487568 0.000000 3 H 2.189117 3.499205 0.000000 4 C 1.473439 2.525600 1.090658 0.000000 5 C 2.527777 1.473898 3.922357 2.831774 0.000000 6 C 2.877851 2.470484 3.442132 2.439205 1.346869 7 C 2.470218 2.874133 2.129368 1.347413 2.436522 8 H 3.500071 2.188202 5.013079 3.922532 1.090890 9 H 3.965238 3.471947 4.305675 3.394892 2.134366 10 H 3.472181 3.963043 2.490966 2.134643 3.393872 11 C 1.343599 2.486733 2.640202 2.442041 3.781844 12 H 2.140311 2.770732 3.720234 3.451956 4.220307 13 H 2.137390 3.486917 2.441722 2.703643 4.664983 14 C 2.485712 1.343447 4.659174 3.779442 2.441613 15 H 2.770849 2.141240 4.926072 4.219586 3.452375 16 H 3.486100 2.136534 5.613713 4.661951 2.700449 17 O 3.672210 3.427960 4.481398 3.806083 3.346404 18 O 4.176648 4.748028 3.559882 3.472098 4.666821 19 S 3.389283 3.726366 3.560578 3.179340 3.832482 6 7 8 9 10 6 C 0.000000 7 C 1.457884 0.000000 8 H 2.130171 3.441001 0.000000 9 H 1.088843 2.184455 2.493777 0.000000 10 H 2.185137 1.090287 4.306728 2.459857 0.000000 11 C 4.220920 3.675994 4.659750 5.307549 4.574315 12 H 4.920589 4.600576 4.924273 6.004104 5.561168 13 H 4.880932 4.046327 5.614930 5.939787 4.767041 14 C 3.675422 4.217029 2.637213 4.573576 5.305191 15 H 4.601440 4.918495 3.717329 5.561375 6.003331 16 H 4.042756 4.875301 2.434881 4.763438 5.935735 17 O 3.510123 3.745074 3.759014 4.030987 4.377012 18 O 4.102333 3.440578 5.455496 4.540742 3.496526 19 S 3.667275 3.332085 4.545222 4.288036 3.802680 11 12 13 14 15 11 C 0.000000 12 H 1.080077 0.000000 13 H 1.079537 1.799905 0.000000 14 C 2.941882 2.698735 4.021369 0.000000 15 H 2.699851 2.080156 3.721991 1.080135 0.000000 16 H 4.022261 3.722292 5.101720 1.080427 1.801185 17 O 4.442483 4.858842 5.040773 4.036599 4.598412 18 O 4.816583 5.617037 4.893257 5.768386 6.216587 19 S 4.020151 4.649946 4.340533 4.570994 4.994003 16 17 18 19 16 H 0.000000 17 O 4.401893 0.000000 18 O 6.429983 2.621024 0.000000 19 S 5.194582 1.407648 1.408822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3192401 0.7366303 0.7213590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9834120936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 -0.000019 -0.000014 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) = -0.125000547708E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154574 -0.000006627 0.000168832 2 6 0.000137991 -0.000000291 0.000129499 3 1 0.000020299 -0.000001721 0.000023543 4 6 0.000219787 -0.000018812 0.000240714 5 6 0.000162313 -0.000006865 0.000147312 6 6 0.000207799 -0.000017322 0.000199062 7 6 0.000233326 -0.000029837 0.000247911 8 1 0.000012343 -0.000000057 0.000010233 9 1 0.000019193 -0.000001680 0.000017506 10 1 0.000022741 -0.000003247 0.000024121 11 6 0.000112688 -0.000004002 0.000132071 12 1 0.000003824 0.000000277 0.000007147 13 1 0.000010851 -0.000000738 0.000013189 14 6 0.000101465 0.000012996 0.000090820 15 1 0.000006956 0.000001388 0.000006945 16 1 0.000007712 0.000001730 0.000005746 17 8 -0.000572326 -0.000046541 -0.000507434 18 8 0.000025406 0.000067004 -0.000030216 19 16 -0.000886941 0.000054344 -0.000927003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927003 RMS 0.000219149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012165836 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 10.61075 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269620 0.865490 0.577554 2 6 0 1.812871 -0.419713 0.061825 3 1 0 -0.245412 1.733734 1.897717 4 6 0 0.139187 0.785955 1.519221 5 6 0 1.173533 -1.660062 0.536214 6 6 0 0.141879 -1.650377 1.402006 7 6 0 -0.388268 -0.390750 1.909746 8 1 0 1.575860 -2.593592 0.140408 9 1 0 -0.329708 -2.568480 1.748832 10 1 0 -1.222877 -0.444168 2.609180 11 6 0 1.763587 2.061657 0.216383 12 1 0 2.590839 2.186425 -0.466723 13 1 0 1.379246 3.000014 0.586745 14 6 0 2.838565 -0.479584 -0.803759 15 1 0 3.349211 0.389991 -1.190745 16 1 0 3.235407 -1.407576 -1.189309 17 8 0 -1.094032 -0.727092 -1.780640 18 8 0 -2.807617 0.630586 -0.334092 19 16 0 -1.658278 0.371998 -1.106396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487564 0.000000 3 H 2.189064 3.499195 0.000000 4 C 1.473412 2.525640 1.090625 0.000000 5 C 2.527717 1.473860 3.922365 2.831814 0.000000 6 C 2.877691 2.470391 3.442082 2.439151 1.346848 7 C 2.470114 2.874137 2.129315 1.347349 2.436589 8 H 3.500018 2.188172 5.013074 3.922561 1.090875 9 H 3.965084 3.471863 4.305614 3.394821 2.134338 10 H 3.472067 3.963002 2.490958 2.134580 3.393872 11 C 1.343601 2.486668 2.640169 2.442024 3.781752 12 H 2.140328 2.770659 3.720191 3.451940 4.220201 13 H 2.137357 3.486848 2.441644 2.703575 4.664888 14 C 2.485726 1.343453 4.659148 3.779479 2.441595 15 H 2.770863 2.141236 4.926009 4.219592 3.452344 16 H 3.486108 2.136543 5.613702 4.662004 2.700463 17 O 3.699222 3.455321 4.506233 3.833956 3.373440 18 O 4.184512 4.754871 3.572507 3.484619 4.674833 19 S 3.413474 3.747055 3.588205 3.208755 3.853127 6 7 8 9 10 6 C 0.000000 7 C 1.457915 0.000000 8 H 2.130161 3.441056 0.000000 9 H 1.088850 2.184452 2.493761 0.000000 10 H 2.185125 1.090245 4.306714 2.459807 0.000000 11 C 4.220762 3.675902 4.659652 5.307395 4.574232 12 H 4.920427 4.600490 4.924160 6.003948 5.561081 13 H 4.880764 4.046197 5.614829 5.939620 4.766936 14 C 3.675359 4.217042 2.637215 4.573528 5.305159 15 H 4.601351 4.918470 3.717325 5.561304 6.003269 16 H 4.042743 4.875355 2.434928 4.763445 5.935736 17 O 3.536829 3.772290 3.781874 4.053649 4.400814 18 O 4.112950 3.454155 5.462174 4.551113 3.511317 19 S 3.690886 3.360330 4.561676 4.308576 3.828996 11 12 13 14 15 11 C 0.000000 12 H 1.080068 0.000000 13 H 1.079537 1.799911 0.000000 14 C 2.941797 2.698622 4.021283 0.000000 15 H 2.699756 2.080027 3.721889 1.080128 0.000000 16 H 4.022163 3.722155 5.101622 1.080417 1.801166 17 O 4.464437 4.877831 5.060922 4.059664 4.619335 18 O 4.821503 5.619747 4.898158 5.773425 6.220794 19 S 4.039041 4.664367 4.358870 4.586760 5.008232 16 17 18 19 16 H 0.000000 17 O 4.422303 0.000000 18 O 6.434566 2.621481 0.000000 19 S 5.207869 1.407471 1.408653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139848 0.7312130 0.7160372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5653159568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 -0.000021 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126069862276E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147416 -0.000002828 0.000163406 2 6 0.000124876 0.000003241 0.000119114 3 1 0.000021120 -0.000001660 0.000024061 4 6 0.000217035 -0.000014344 0.000238653 5 6 0.000136499 -0.000002481 0.000124149 6 6 0.000185435 -0.000011425 0.000177577 7 6 0.000224040 -0.000025010 0.000240083 8 1 0.000009088 0.000000609 0.000007450 9 1 0.000016493 -0.000001219 0.000015057 10 1 0.000022556 -0.000002883 0.000023642 11 6 0.000107081 -0.000000846 0.000126504 12 1 0.000002634 0.000000422 0.000006715 13 1 0.000010841 -0.000000559 0.000012938 14 6 0.000094915 0.000014673 0.000086981 15 1 0.000007352 0.000001565 0.000007428 16 1 0.000006703 0.000001955 0.000005132 17 8 -0.000536410 -0.000057198 -0.000468384 18 8 0.000041007 0.000057255 -0.000036578 19 16 -0.000838680 0.000040733 -0.000873930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873930 RMS 0.000206222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013382257 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 10.91392 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275402 0.865367 0.584006 2 6 0 1.817606 -0.419535 0.066433 3 1 0 -0.235552 1.732911 1.909207 4 6 0 0.147803 0.785354 1.528986 5 6 0 1.178647 -1.660072 0.540730 6 6 0 0.148893 -1.650782 1.408755 7 6 0 -0.379412 -0.391469 1.919273 8 1 0 1.579810 -2.593365 0.143226 9 1 0 -0.322405 -2.569033 1.755602 10 1 0 -1.212440 -0.445305 2.620495 11 6 0 1.767800 2.061739 0.221370 12 1 0 2.592840 2.186898 -0.464320 13 1 0 1.384239 2.999899 0.593043 14 6 0 2.842314 -0.478966 -0.800357 15 1 0 3.352841 0.390785 -1.187087 16 1 0 3.238529 -1.406731 -1.187067 17 8 0 -1.109650 -0.728936 -1.794338 18 8 0 -2.808546 0.632849 -0.333633 19 16 0 -1.669473 0.372165 -1.120024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487561 0.000000 3 H 2.189012 3.499185 0.000000 4 C 1.473387 2.525680 1.090593 0.000000 5 C 2.527662 1.473825 3.922374 2.831854 0.000000 6 C 2.877540 2.470304 3.442037 2.439101 1.346828 7 C 2.470017 2.874142 2.129269 1.347291 2.436654 8 H 3.499968 2.188145 5.013072 3.922590 1.090860 9 H 3.964938 3.471784 4.305561 3.394756 2.134310 10 H 3.471960 3.962963 2.490957 2.134520 3.393873 11 C 1.343603 2.486605 2.640141 2.442009 3.781663 12 H 2.140344 2.770591 3.720153 3.451927 4.220100 13 H 2.137324 3.486782 2.441571 2.703511 4.664797 14 C 2.485740 1.343460 4.659120 3.779515 2.441581 15 H 2.770875 2.141232 4.925942 4.219598 3.452316 16 H 3.486115 2.136549 5.613689 4.662056 2.700478 17 O 3.726498 3.482387 4.532215 3.862479 3.399390 18 O 4.192226 4.761182 3.586191 3.497515 4.681848 19 S 3.437914 3.767517 3.617180 3.238900 3.872967 6 7 8 9 10 6 C 0.000000 7 C 1.457945 0.000000 8 H 2.130153 3.441110 0.000000 9 H 1.088858 2.184451 2.493747 0.000000 10 H 2.185111 1.090204 4.306702 2.459760 0.000000 11 C 4.220611 3.675817 4.659553 5.307248 4.574156 12 H 4.920271 4.600410 4.924048 6.003798 5.561001 13 H 4.880604 4.046076 5.614729 5.939460 4.766837 14 C 3.675302 4.217056 2.637223 4.573484 5.305129 15 H 4.601268 4.918446 3.717327 5.561239 6.003208 16 H 4.042735 4.875408 2.434980 4.763455 5.935738 17 O 3.562798 3.799742 3.803083 4.075265 4.425128 18 O 4.122782 3.467781 5.467497 4.560467 3.526591 19 S 3.713959 3.388911 4.576899 4.328333 3.855985 11 12 13 14 15 11 C 0.000000 12 H 1.080058 0.000000 13 H 1.079538 1.799917 0.000000 14 C 2.941715 2.698516 4.021199 0.000000 15 H 2.699665 2.079907 3.721791 1.080122 0.000000 16 H 4.022067 3.722022 5.101526 1.080407 1.801147 17 O 4.486720 4.896883 5.081661 4.082708 4.640727 18 O 4.826252 5.622021 4.903173 5.778078 6.224923 19 S 4.058182 4.678730 4.377755 4.602481 5.022796 16 17 18 19 16 H 0.000000 17 O 4.442392 0.000000 18 O 6.438584 2.621901 0.000000 19 S 5.220867 1.407311 1.408494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087988 0.7258988 0.7107665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1533836430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 -0.000022 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127075190673E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140337 0.000000561 0.000157901 2 6 0.000112830 0.000006338 0.000109647 3 1 0.000021819 -0.000001802 0.000024249 4 6 0.000213437 -0.000010387 0.000235261 5 6 0.000113337 0.000001511 0.000103625 6 6 0.000164946 -0.000005833 0.000158039 7 6 0.000214850 -0.000020856 0.000231666 8 1 0.000006126 0.000001457 0.000005138 9 1 0.000014058 -0.000000689 0.000012864 10 1 0.000022369 -0.000002606 0.000022984 11 6 0.000101737 0.000002002 0.000121163 12 1 0.000001498 0.000000544 0.000006428 13 1 0.000010808 -0.000000437 0.000012628 14 6 0.000088918 0.000016177 0.000083374 15 1 0.000007621 0.000001618 0.000007860 16 1 0.000005801 0.000002209 0.000004613 17 8 -0.000504617 -0.000065605 -0.000434395 18 8 0.000054872 0.000049003 -0.000042568 19 16 -0.000790747 0.000026793 -0.000820477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820477 RMS 0.000193931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014616699 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 11.21709 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281266 0.865371 0.590610 2 6 0 1.822166 -0.419227 0.070928 3 1 0 -0.224946 1.732196 1.921585 4 6 0 0.156774 0.784880 1.539211 5 6 0 1.183174 -1.659918 0.544681 6 6 0 0.155498 -1.651016 1.415142 7 6 0 -0.370413 -0.392045 1.929042 8 1 0 1.582734 -2.592948 0.144989 9 1 0 -0.315782 -2.569392 1.761709 10 1 0 -1.201640 -0.446298 2.632303 11 6 0 1.772052 2.061945 0.226451 12 1 0 2.594650 2.187494 -0.462080 13 1 0 1.389457 2.999903 0.599629 14 6 0 2.846043 -0.478247 -0.796880 15 1 0 3.356788 0.391650 -1.182975 16 1 0 3.241441 -1.405782 -1.184950 17 8 0 -1.125286 -0.731147 -1.807890 18 8 0 -2.809151 0.635030 -0.333261 19 16 0 -1.680592 0.372116 -1.133677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487560 0.000000 3 H 2.188961 3.499173 0.000000 4 C 1.473365 2.525719 1.090562 0.000000 5 C 2.527611 1.473793 3.922385 2.831895 0.000000 6 C 2.877397 2.470222 3.441997 2.439055 1.346811 7 C 2.469927 2.874148 2.129228 1.347237 2.436718 8 H 3.499920 2.188122 5.013070 3.922620 1.090847 9 H 3.964799 3.471710 4.305515 3.394695 2.134285 10 H 3.471859 3.962925 2.490960 2.134464 3.393874 11 C 1.343604 2.486546 2.640117 2.441999 3.781576 12 H 2.140360 2.770527 3.720118 3.451917 4.220001 13 H 2.137291 3.486719 2.441505 2.703451 4.664709 14 C 2.485753 1.343465 4.659086 3.779547 2.441570 15 H 2.770885 2.141228 4.925867 4.219598 3.452292 16 H 3.486121 2.136554 5.613671 4.662105 2.700495 17 O 3.754086 3.509234 4.559348 3.891671 3.424353 18 O 4.199774 4.766961 3.600864 3.510743 4.687881 19 S 3.462523 3.787692 3.647376 3.269652 3.891941 6 7 8 9 10 6 C 0.000000 7 C 1.457973 0.000000 8 H 2.130147 3.441164 0.000000 9 H 1.088865 2.184450 2.493733 0.000000 10 H 2.185098 1.090164 4.306690 2.459717 0.000000 11 C 4.220464 3.675737 4.659454 5.307104 4.574085 12 H 4.920120 4.600335 4.923934 6.003650 5.560924 13 H 4.880447 4.045960 5.614627 5.939302 4.766744 14 C 3.675250 4.217069 2.637238 4.573445 5.305097 15 H 4.601190 4.918420 3.717335 5.561178 6.003146 16 H 4.042730 4.875459 2.435038 4.763468 5.935739 17 O 3.588106 3.827465 3.822749 4.095910 4.449976 18 O 4.131835 3.481428 5.471492 4.568819 3.542307 19 S 3.736411 3.417713 4.590849 4.347233 3.883530 11 12 13 14 15 11 C 0.000000 12 H 1.080048 0.000000 13 H 1.079540 1.799924 0.000000 14 C 2.941639 2.698418 4.021120 0.000000 15 H 2.699584 2.079807 3.721700 1.080116 0.000000 16 H 4.021976 3.721896 5.101434 1.080398 1.801130 17 O 4.509376 4.916054 5.103020 4.105795 4.662636 18 O 4.830816 5.623860 4.908280 5.782348 6.228968 19 S 4.077527 4.693009 4.397137 4.618114 5.037659 16 17 18 19 16 H 0.000000 17 O 4.462229 0.000000 18 O 6.442046 2.622284 0.000000 19 S 5.233542 1.407166 1.408344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036930 0.7206896 0.7055535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7477775420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000471 0.000010 0.000502 Rot= 1.000000 -0.000028 -0.000023 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128020609055E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133265 0.000003547 0.000152174 2 6 0.000101783 0.000009009 0.000100954 3 1 0.000022361 -0.000002123 0.000024097 4 6 0.000208804 -0.000006924 0.000230347 5 6 0.000092696 0.000005149 0.000085512 6 6 0.000146144 -0.000000552 0.000140191 7 6 0.000205521 -0.000017328 0.000222406 8 1 0.000003456 0.000002463 0.000003262 9 1 0.000011870 -0.000000096 0.000010900 10 1 0.000022141 -0.000002406 0.000022130 11 6 0.000096649 0.000004561 0.000116001 12 1 0.000000448 0.000000649 0.000006273 13 1 0.000010748 -0.000000367 0.000012258 14 6 0.000083429 0.000017497 0.000079940 15 1 0.000007766 0.000001552 0.000008238 16 1 0.000005003 0.000002488 0.000004180 17 8 -0.000476397 -0.000071934 -0.000404481 18 8 0.000066868 0.000042061 -0.000048165 19 16 -0.000742556 0.000012756 -0.000766214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766214 RMS 0.000182067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015874147 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 11.52027 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287202 0.865505 0.597353 2 6 0 1.826556 -0.418788 0.075314 3 1 0 -0.213639 1.731586 1.934781 4 6 0 0.166070 0.784532 1.549849 5 6 0 1.187133 -1.659596 0.548088 6 6 0 0.161696 -1.651079 1.421165 7 6 0 -0.361295 -0.392478 1.939015 8 1 0 1.584671 -2.592338 0.145749 9 1 0 -0.309831 -2.569551 1.767164 10 1 0 -1.190514 -0.447147 2.644548 11 6 0 1.776346 2.062277 0.231629 12 1 0 2.596290 2.188216 -0.459973 13 1 0 1.394889 3.000029 0.606493 14 6 0 2.849758 -0.477427 -0.793323 15 1 0 3.361048 0.392586 -1.178418 16 1 0 3.244162 -1.404726 -1.182940 17 8 0 -1.140999 -0.733711 -1.821367 18 8 0 -2.809430 0.637152 -0.332988 19 16 0 -1.691595 0.371828 -1.147289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487560 0.000000 3 H 2.188912 3.499160 0.000000 4 C 1.473345 2.525756 1.090534 0.000000 5 C 2.527563 1.473764 3.922397 2.831935 0.000000 6 C 2.877261 2.470145 3.441962 2.439012 1.346796 7 C 2.469842 2.874154 2.129194 1.347188 2.436780 8 H 3.499873 2.188102 5.013070 3.922649 1.090835 9 H 3.964667 3.471640 4.305476 3.394639 2.134260 10 H 3.471764 3.962888 2.490970 2.134413 3.393875 11 C 1.343606 2.486491 2.640099 2.441992 3.781488 12 H 2.140377 2.770468 3.720089 3.451910 4.219901 13 H 2.137258 3.486659 2.441446 2.703395 4.664620 14 C 2.485764 1.343470 4.659044 3.779574 2.441563 15 H 2.770894 2.141224 4.925781 4.219591 3.452272 16 H 3.486126 2.136559 5.613646 4.662149 2.700515 17 O 3.782044 3.535952 4.587628 3.921554 3.448446 18 O 4.207146 4.772220 3.616448 3.524258 4.692959 19 S 3.487223 3.807522 3.678648 3.300878 3.909996 6 7 8 9 10 6 C 0.000000 7 C 1.458000 0.000000 8 H 2.130144 3.441216 0.000000 9 H 1.088872 2.184451 2.493721 0.000000 10 H 2.185084 1.090124 4.306681 2.459675 0.000000 11 C 4.220320 3.675662 4.659351 5.306960 4.574018 12 H 4.919971 4.600264 4.923816 6.003501 5.560852 13 H 4.880293 4.045850 5.614523 5.939145 4.766655 14 C 3.675200 4.217078 2.637262 4.573410 5.305062 15 H 4.601115 4.918389 3.717352 5.561121 6.003078 16 H 4.042727 4.875506 2.435106 4.763485 5.935737 17 O 3.612837 3.855496 3.841005 4.115666 4.475374 18 O 4.140126 3.495068 5.474205 4.576197 3.558415 19 S 3.758165 3.446612 4.603493 4.365206 3.911500 11 12 13 14 15 11 C 0.000000 12 H 1.080038 0.000000 13 H 1.079542 1.799932 0.000000 14 C 2.941570 2.698336 4.021047 0.000000 15 H 2.699515 2.079737 3.721619 1.080110 0.000000 16 H 4.021889 3.721780 5.101347 1.080388 1.801114 17 O 4.532465 4.935421 5.125041 4.129007 4.685121 18 O 4.835195 5.625277 4.913463 5.786243 6.232927 19 S 4.097029 4.707189 4.416965 4.633618 5.052782 16 17 18 19 16 H 0.000000 17 O 4.481906 0.000000 18 O 6.444971 2.622632 0.000000 19 S 5.245866 1.407037 1.408204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986805 0.7155848 0.7004025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3485489591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 -0.000024 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128908999168E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.70D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.96D-09 Max=8.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126164 0.000006137 0.000146133 2 6 0.000091665 0.000011278 0.000092914 3 1 0.000022724 -0.000002595 0.000023611 4 6 0.000203041 -0.000003935 0.000223851 5 6 0.000074450 0.000008457 0.000069590 6 6 0.000128852 0.000004405 0.000123809 7 6 0.000195884 -0.000014366 0.000212154 8 1 0.000001079 0.000003592 0.000001783 9 1 0.000009911 0.000000550 0.000009136 10 1 0.000021834 -0.000002274 0.000021073 11 6 0.000091804 0.000006847 0.000110974 12 1 -0.000000495 0.000000741 0.000006230 13 1 0.000010657 -0.000000342 0.000011830 14 6 0.000078393 0.000018626 0.000076621 15 1 0.000007792 0.000001379 0.000008560 16 1 0.000004306 0.000002778 0.000003821 17 8 -0.000451235 -0.000076380 -0.000377787 18 8 0.000076850 0.000036252 -0.000053305 19 16 -0.000693677 -0.000001148 -0.000710997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710997 RMS 0.000170478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017161747 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 11.82344 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293207 0.865768 0.604220 2 6 0 1.830787 -0.418216 0.079597 3 1 0 -0.201686 1.731078 1.948713 4 6 0 0.175657 0.784305 1.560848 5 6 0 1.190546 -1.659102 0.550974 6 6 0 0.167491 -1.650968 1.426824 7 6 0 -0.352084 -0.392770 1.949147 8 1 0 1.585670 -2.591527 0.145565 9 1 0 -0.304537 -2.569508 1.771981 10 1 0 -1.179107 -0.447859 2.657162 11 6 0 1.780687 2.062734 0.236912 12 1 0 2.597789 2.189068 -0.457960 13 1 0 1.400533 3.000276 0.613629 14 6 0 2.853471 -0.476503 -0.789680 15 1 0 3.365623 0.393592 -1.173426 16 1 0 3.246713 -1.403562 -1.181015 17 8 0 -1.156860 -0.736614 -1.834836 18 8 0 -2.809392 0.639233 -0.332826 19 16 0 -1.702440 0.371284 -1.160794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487561 0.000000 3 H 2.188865 3.499144 0.000000 4 C 1.473327 2.525790 1.090507 0.000000 5 C 2.527517 1.473738 3.922410 2.831975 0.000000 6 C 2.877130 2.470071 3.441932 2.438972 1.346782 7 C 2.469763 2.874159 2.129166 1.347143 2.436840 8 H 3.499827 2.188084 5.013072 3.922678 1.090823 9 H 3.964540 3.471575 4.305444 3.394588 2.134238 10 H 3.471675 3.962850 2.490987 2.134366 3.393876 11 C 1.343607 2.486438 2.640088 2.441989 3.781397 12 H 2.140393 2.770413 3.720066 3.451907 4.219797 13 H 2.137225 3.486602 2.441397 2.703344 4.664528 14 C 2.485775 1.343475 4.658991 3.779591 2.441560 15 H 2.770899 2.141219 4.925679 4.219573 3.452256 16 H 3.486131 2.136562 5.613611 4.662184 2.700539 17 O 3.810440 3.562648 4.617045 3.952147 3.471799 18 O 4.214343 4.776981 3.632860 3.538016 4.697121 19 S 3.511936 3.826953 3.710841 3.332442 3.927084 6 7 8 9 10 6 C 0.000000 7 C 1.458026 0.000000 8 H 2.130142 3.441268 0.000000 9 H 1.088880 2.184453 2.493712 0.000000 10 H 2.185070 1.090086 4.306672 2.459637 0.000000 11 C 4.220175 3.675590 4.659240 5.306813 4.573956 12 H 4.919820 4.600196 4.923689 6.003347 5.560783 13 H 4.880138 4.045743 5.614411 5.938985 4.766572 14 C 3.675153 4.217081 2.637296 4.573379 5.305020 15 H 4.601041 4.918351 3.717379 5.561067 6.003001 16 H 4.042727 4.875547 2.435188 4.763507 5.935727 17 O 3.637084 3.883866 3.857999 4.134620 4.501324 18 O 4.147677 3.508673 5.475695 4.582633 3.574860 19 S 3.779143 3.475482 4.614812 4.382187 3.939754 11 12 13 14 15 11 C 0.000000 12 H 1.080029 0.000000 13 H 1.079545 1.799939 0.000000 14 C 2.941511 2.698274 4.020982 0.000000 15 H 2.699465 2.079710 3.721551 1.080105 0.000000 16 H 4.021810 3.721680 5.101266 1.080379 1.801100 17 O 4.556059 4.955077 5.147775 4.152441 4.708257 18 O 4.839398 5.626299 4.918715 5.789784 6.236806 19 S 4.116644 4.721259 4.437186 4.648957 5.068128 16 17 18 19 16 H 0.000000 17 O 4.501528 0.000000 18 O 6.447390 2.622947 0.000000 19 S 5.257814 1.406922 1.408073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937756 0.7105823 0.6953161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9556602731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 -0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129742364107E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.14D-09 Max=9.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119027 0.000008342 0.000139744 2 6 0.000082413 0.000013164 0.000085435 3 1 0.000022893 -0.000003186 0.000022817 4 6 0.000196135 -0.000001389 0.000215814 5 6 0.000058462 0.000011462 0.000055646 6 6 0.000112913 0.000009026 0.000108711 7 6 0.000185834 -0.000011909 0.000200860 8 1 -0.000001002 0.000004803 0.000000659 9 1 0.000008163 0.000001235 0.000007552 10 1 0.000021425 -0.000002199 0.000019827 11 6 0.000087203 0.000008873 0.000106053 12 1 -0.000001313 0.000000824 0.000006269 13 1 0.000010530 -0.000000354 0.000011350 14 6 0.000073758 0.000019565 0.000073364 15 1 0.000007705 0.000001107 0.000008823 16 1 0.000003703 0.000003072 0.000003528 17 8 -0.000428702 -0.000079045 -0.000353520 18 8 0.000084762 0.000031396 -0.000057948 19 16 -0.000643909 -0.000014784 -0.000654985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654985 RMS 0.000159078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018498791 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 12.12662 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299276 0.866161 0.611199 2 6 0 1.834870 -0.417509 0.083781 3 1 0 -0.189141 1.730664 1.963301 4 6 0 0.185504 0.784198 1.572156 5 6 0 1.193438 -1.658431 0.553364 6 6 0 0.172889 -1.650681 1.432116 7 6 0 -0.342809 -0.392924 1.959391 8 1 0 1.585783 -2.590507 0.144497 9 1 0 -0.299888 -2.569260 1.776168 10 1 0 -1.167466 -0.448438 2.670071 11 6 0 1.785087 2.063320 0.242309 12 1 0 2.599181 2.190053 -0.455996 13 1 0 1.406386 3.000645 0.621032 14 6 0 2.857195 -0.475476 -0.785946 15 1 0 3.370512 0.394668 -1.168007 16 1 0 3.249122 -1.402288 -1.179156 17 8 0 -1.172946 -0.739849 -1.848363 18 8 0 -2.809045 0.641295 -0.332789 19 16 0 -1.713085 0.370466 -1.174125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487562 0.000000 3 H 2.188819 3.499124 0.000000 4 C 1.473311 2.525821 1.090483 0.000000 5 C 2.527472 1.473713 3.922425 2.832015 0.000000 6 C 2.877003 2.470001 3.441906 2.438935 1.346769 7 C 2.469689 2.874162 2.129145 1.347102 2.436899 8 H 3.499779 2.188070 5.013076 3.922706 1.090812 9 H 3.964416 3.471513 4.305419 3.394540 2.134217 10 H 3.471591 3.962812 2.491010 2.134324 3.393877 11 C 1.343608 2.486387 2.640085 2.441990 3.781301 12 H 2.140409 2.770363 3.720051 3.451908 4.219686 13 H 2.137192 3.486548 2.441361 2.703299 4.664431 14 C 2.485783 1.343478 4.658925 3.779598 2.441561 15 H 2.770902 2.141214 4.925556 4.219538 3.452243 16 H 3.486135 2.136564 5.613562 4.662209 2.700569 17 O 3.839348 3.589435 4.647590 3.983473 3.494547 18 O 4.221372 4.781271 3.650021 3.551980 4.700413 19 S 3.536582 3.845935 3.743793 3.364205 3.943160 6 7 8 9 10 6 C 0.000000 7 C 1.458052 0.000000 8 H 2.130143 3.441319 0.000000 9 H 1.088888 2.184456 2.493704 0.000000 10 H 2.185056 1.090049 4.306665 2.459601 0.000000 11 C 4.220027 3.675520 4.659119 5.306660 4.573897 12 H 4.919665 4.600128 4.923547 6.003184 5.560716 13 H 4.879980 4.045640 5.614290 5.938817 4.766493 14 C 3.675107 4.217075 2.637341 4.573350 5.304968 15 H 4.600966 4.918300 3.717417 5.561013 6.002909 16 H 4.042729 4.875578 2.435286 4.763532 5.935708 17 O 3.660933 3.912605 3.873888 4.152854 4.527825 18 O 4.154512 3.522218 5.476026 4.588162 3.591583 19 S 3.799266 3.504190 4.624787 4.398106 3.968142 11 12 13 14 15 11 C 0.000000 12 H 1.080019 0.000000 13 H 1.079549 1.799948 0.000000 14 C 2.941464 2.698237 4.020927 0.000000 15 H 2.699437 2.079740 3.721502 1.080100 0.000000 16 H 4.021741 3.721599 5.101194 1.080371 1.801086 17 O 4.580243 4.975134 5.171282 4.176201 4.732126 18 O 4.843444 5.626966 4.924040 5.792996 6.240620 19 S 4.136332 4.735213 4.457749 4.664092 5.083658 16 17 18 19 16 H 0.000000 17 O 4.521211 0.000000 18 O 6.449338 2.623232 0.000000 19 S 5.269362 1.406821 1.407951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889939 0.7056784 0.6902964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5690217588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 -0.000025 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130522156296E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111877 0.000010175 0.000133016 2 6 0.000073975 0.000014688 0.000078438 3 1 0.000022865 -0.000003867 0.000021749 4 6 0.000188143 0.000000738 0.000206375 5 6 0.000044589 0.000014177 0.000043483 6 6 0.000098204 0.000013295 0.000094752 7 6 0.000175348 -0.000009885 0.000188577 8 1 -0.000002793 0.000006059 -0.000000152 9 1 0.000006608 0.000001948 0.000006128 10 1 0.000020896 -0.000002169 0.000018417 11 6 0.000082831 0.000010656 0.000101212 12 1 -0.000001993 0.000000900 0.000006370 13 1 0.000010369 -0.000000398 0.000010827 14 6 0.000069468 0.000020318 0.000070134 15 1 0.000007513 0.000000748 0.000009027 16 1 0.000003188 0.000003364 0.000003288 17 8 -0.000408441 -0.000079989 -0.000330967 18 8 0.000090559 0.000027320 -0.000062006 19 16 -0.000593207 -0.000028077 -0.000598668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598668 RMS 0.000147838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019892309 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 12.42979 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305408 0.866686 0.618279 2 6 0 1.838821 -0.416664 0.087874 3 1 0 -0.176058 1.730341 1.978462 4 6 0 0.195579 0.784208 1.583722 5 6 0 1.195835 -1.657578 0.555279 6 6 0 0.177891 -1.650213 1.437035 7 6 0 -0.333500 -0.392941 1.969699 8 1 0 1.585067 -2.589269 0.142605 9 1 0 -0.295873 -2.568800 1.779731 10 1 0 -1.155643 -0.448890 2.683196 11 6 0 1.789560 2.064036 0.247832 12 1 0 2.600507 2.191176 -0.454037 13 1 0 1.412450 3.001138 0.628703 14 6 0 2.860944 -0.474343 -0.782114 15 1 0 3.375718 0.395812 -1.162169 16 1 0 3.251415 -1.400902 -1.177342 17 8 0 -1.189340 -0.743410 -1.862006 18 8 0 -2.808407 0.643354 -0.332893 19 16 0 -1.723484 0.369356 -1.187216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487564 0.000000 3 H 2.188776 3.499100 0.000000 4 C 1.473297 2.525846 1.090460 0.000000 5 C 2.527426 1.473691 3.922441 2.832053 0.000000 6 C 2.876880 2.469933 3.441885 2.438901 1.346758 7 C 2.469618 2.874162 2.129130 1.347064 2.436956 8 H 3.499729 2.188058 5.013080 3.922734 1.090802 9 H 3.964295 3.471454 4.305400 3.394496 2.134198 10 H 3.471512 3.962771 2.491041 2.134285 3.393878 11 C 1.343607 2.486340 2.640093 2.441995 3.781196 12 H 2.140424 2.770318 3.720045 3.451912 4.219564 13 H 2.137160 3.486497 2.441338 2.703260 4.664327 14 C 2.485790 1.343480 4.658841 3.779590 2.441567 15 H 2.770902 2.141209 4.925408 4.219485 3.452235 16 H 3.486138 2.136567 5.613498 4.662222 2.700605 17 O 3.868849 3.616429 4.679250 4.015552 3.516822 18 O 4.228248 4.785124 3.667856 3.566116 4.702882 19 S 3.561087 3.864414 3.777344 3.396027 3.958178 6 7 8 9 10 6 C 0.000000 7 C 1.458076 0.000000 8 H 2.130145 3.441370 0.000000 9 H 1.088896 2.184460 2.493700 0.000000 10 H 2.185042 1.090013 4.306660 2.459567 0.000000 11 C 4.219873 3.675452 4.658984 5.306497 4.573840 12 H 4.919501 4.600060 4.923388 6.003008 5.560651 13 H 4.879816 4.045539 5.614155 5.938640 4.766418 14 C 3.675059 4.217057 2.637400 4.573324 5.304903 15 H 4.600888 4.918233 3.717469 5.560960 6.002798 16 H 4.042731 4.875599 2.435404 4.763562 5.935675 17 O 3.684466 3.941733 3.888830 4.170442 4.554860 18 O 4.160658 3.535676 5.475269 4.592814 3.608521 19 S 3.818452 3.532600 4.633400 4.412891 3.996506 11 12 13 14 15 11 C 0.000000 12 H 1.080009 0.000000 13 H 1.079553 1.799957 0.000000 14 C 2.941432 2.698231 4.020884 0.000000 15 H 2.699439 2.079839 3.721474 1.080095 0.000000 16 H 4.021683 3.721542 5.101132 1.080363 1.801073 17 O 4.605107 4.995709 5.195631 4.200400 4.756822 18 O 4.847358 5.627324 4.929447 5.795911 6.244388 19 S 4.156053 4.749050 4.478607 4.678986 5.099331 16 17 18 19 16 H 0.000000 17 O 4.541076 0.000000 18 O 6.450855 2.623486 0.000000 19 S 5.280485 1.406733 1.407836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843516 0.7008688 0.6853451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1885380644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 -0.000025 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131249582018E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104762 0.000011646 0.000125999 2 6 0.000066302 0.000015873 0.000071878 3 1 0.000022647 -0.000004614 0.000020452 4 6 0.000179187 0.000002471 0.000195753 5 6 0.000032685 0.000016619 0.000032904 6 6 0.000084622 0.000017206 0.000081833 7 6 0.000164466 -0.000008229 0.000175428 8 1 -0.000004301 0.000007326 -0.000000695 9 1 0.000005230 0.000002679 0.000004845 10 1 0.000020243 -0.000002173 0.000016873 11 6 0.000078691 0.000012206 0.000096448 12 1 -0.000002531 0.000000973 0.000006505 13 1 0.000010173 -0.000000466 0.000010266 14 6 0.000065476 0.000020890 0.000066903 15 1 0.000007222 0.000000315 0.000009172 16 1 0.000002752 0.000003648 0.000003094 17 8 -0.000390149 -0.000079212 -0.000309495 18 8 0.000094263 0.000023871 -0.000065394 19 16 -0.000541741 -0.000041028 -0.000542769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542769 RMS 0.000136788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021356984 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 12.73297 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.311604 0.867344 0.625451 2 6 0 1.842654 -0.415677 0.091881 3 1 0 -0.162491 1.730103 1.994119 4 6 0 0.205849 0.784332 1.595493 5 6 0 1.197763 -1.656535 0.556739 6 6 0 0.182500 -1.649562 1.441568 7 6 0 -0.324189 -0.392822 1.980016 8 1 0 1.583576 -2.587803 0.139944 9 1 0 -0.292486 -2.568123 1.782666 10 1 0 -1.143694 -0.449219 2.696454 11 6 0 1.794123 2.064884 0.253496 12 1 0 2.601808 2.192440 -0.452035 13 1 0 1.418732 3.001755 0.636644 14 6 0 2.864733 -0.473102 -0.778177 15 1 0 3.381245 0.397026 -1.155918 16 1 0 3.253619 -1.399400 -1.175554 17 8 0 -1.206128 -0.747295 -1.875817 18 8 0 -2.807496 0.645427 -0.333153 19 16 0 -1.733590 0.367939 -1.200002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487567 0.000000 3 H 2.188736 3.499070 0.000000 4 C 1.473285 2.525867 1.090440 0.000000 5 C 2.527379 1.473671 3.922457 2.832091 0.000000 6 C 2.876758 2.469866 3.441869 2.438868 1.346748 7 C 2.469551 2.874158 2.129121 1.347030 2.437012 8 H 3.499675 2.188050 5.013086 3.922761 1.090793 9 H 3.964175 3.471397 4.305387 3.394455 2.134182 10 H 3.471438 3.962727 2.491079 2.134251 3.393879 11 C 1.343606 2.486294 2.640111 2.442004 3.781080 12 H 2.140439 2.770277 3.720050 3.451921 4.219429 13 H 2.137127 3.486448 2.441333 2.703228 4.664213 14 C 2.485795 1.343482 4.658737 3.779566 2.441578 15 H 2.770900 2.141202 4.925230 4.219408 3.452231 16 H 3.486140 2.136568 5.613415 4.662220 2.700648 17 O 3.899022 3.643745 4.712015 4.048402 3.538748 18 O 4.234992 4.788579 3.686295 3.580394 4.704576 19 S 3.585372 3.882336 3.811332 3.427770 3.972086 6 7 8 9 10 6 C 0.000000 7 C 1.458099 0.000000 8 H 2.130149 3.441420 0.000000 9 H 1.088905 2.184465 2.493698 0.000000 10 H 2.185029 1.089978 4.306656 2.459536 0.000000 11 C 4.219710 3.675383 4.658833 5.306322 4.573787 12 H 4.919325 4.599990 4.923207 6.002815 5.560587 13 H 4.879644 4.045439 5.614005 5.938449 4.766347 14 C 3.675010 4.217025 2.637474 4.573298 5.304820 15 H 4.600807 4.918148 3.717536 5.560906 6.002663 16 H 4.042732 4.875606 2.435545 4.763595 5.935626 17 O 3.707751 3.971261 3.902974 4.187440 4.582402 18 O 4.166135 3.549017 5.473491 4.596615 3.625604 19 S 3.836613 3.560573 4.640630 4.426460 4.024685 11 12 13 14 15 11 C 0.000000 12 H 1.079999 0.000000 13 H 1.079559 1.799966 0.000000 14 C 2.941417 2.698262 4.020855 0.000000 15 H 2.699473 2.080021 3.721471 1.080090 0.000000 16 H 4.021639 3.721513 5.101082 1.080356 1.801061 17 O 4.630748 5.016929 5.220893 4.225151 4.782438 18 O 4.851177 5.627429 4.934957 5.798564 6.248133 19 S 4.175768 4.762766 4.499711 4.693598 5.115107 16 17 18 19 16 H 0.000000 17 O 4.561245 0.000000 18 O 6.451982 2.623713 0.000000 19 S 5.291157 1.406658 1.407729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798663 0.6961493 0.6804643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8141456421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000449 0.000071 0.000503 Rot= 1.000000 -0.000051 -0.000024 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131925856097E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097729 0.000012771 0.000118762 2 6 0.000059345 0.000016735 0.000065715 3 1 0.000022254 -0.000005409 0.000018972 4 6 0.000169433 0.000003832 0.000184206 5 6 0.000022609 0.000018805 0.000023724 6 6 0.000072079 0.000020753 0.000069887 7 6 0.000153286 -0.000006880 0.000161611 8 1 -0.000005539 0.000008575 -0.000001011 9 1 0.000004020 0.000003421 0.000003692 10 1 0.000019465 -0.000002205 0.000015236 11 6 0.000074788 0.000013545 0.000091769 12 1 -0.000002925 0.000001043 0.000006659 13 1 0.000009949 -0.000000559 0.000009678 14 6 0.000061745 0.000021290 0.000063663 15 1 0.000006841 -0.000000184 0.000009262 16 1 0.000002386 0.000003920 0.000002933 17 8 -0.000373554 -0.000076674 -0.000288547 18 8 0.000095943 0.000020933 -0.000068008 19 16 -0.000489855 -0.000053714 -0.000488204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489855 RMS 0.000125998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022913079 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 13.03614 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317865 0.868138 0.632703 2 6 0 1.846384 -0.414544 0.095806 3 1 0 -0.148493 1.729944 2.010194 4 6 0 0.216284 0.784570 1.607420 5 6 0 1.199246 -1.655295 0.557759 6 6 0 0.186712 -1.648720 1.445700 7 6 0 -0.314913 -0.392567 1.990286 8 1 0 1.581362 -2.586097 0.136564 9 1 0 -0.289723 -2.567221 1.784963 10 1 0 -1.131681 -0.449427 2.709754 11 6 0 1.798796 2.065868 0.259315 12 1 0 2.603132 2.193853 -0.449939 13 1 0 1.425242 3.002499 0.644858 14 6 0 2.868579 -0.471751 -0.774130 15 1 0 3.387099 0.398309 -1.149259 16 1 0 3.255761 -1.397778 -1.173776 17 8 0 -1.223390 -0.751506 -1.889833 18 8 0 -2.806334 0.647525 -0.333584 19 16 0 -1.743355 0.366198 -1.212421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487569 0.000000 3 H 2.188698 3.499035 0.000000 4 C 1.473275 2.525882 1.090422 0.000000 5 C 2.527330 1.473652 3.922475 2.832127 0.000000 6 C 2.876637 2.469801 3.441858 2.438837 1.346739 7 C 2.469488 2.874150 2.129118 1.346999 2.437066 8 H 3.499617 2.188045 5.013093 3.922786 1.090784 9 H 3.964055 3.471344 4.305380 3.394417 2.134167 10 H 3.471368 3.962678 2.491125 2.134221 3.393880 11 C 1.343604 2.486251 2.640143 2.442019 3.780950 12 H 2.140454 2.770241 3.720068 3.451934 4.219276 13 H 2.137095 3.486402 2.441347 2.703204 4.664087 14 C 2.485798 1.343482 4.658610 3.779523 2.441594 15 H 2.770894 2.141195 4.925018 4.219306 3.452231 16 H 3.486141 2.136570 5.613311 4.662201 2.700700 17 O 3.929937 3.671487 4.745862 4.082030 3.560436 18 O 4.241627 4.791675 3.705273 3.594788 4.705544 19 S 3.609363 3.899647 3.845600 3.459296 3.984831 6 7 8 9 10 6 C 0.000000 7 C 1.458123 0.000000 8 H 2.130155 3.441470 0.000000 9 H 1.088914 2.184471 2.493700 0.000000 10 H 2.185017 1.089945 4.306655 2.459508 0.000000 11 C 4.219536 3.675313 4.658661 5.306131 4.573736 12 H 4.919135 4.599918 4.922998 6.002601 5.560523 13 H 4.879461 4.045341 5.613834 5.938242 4.766282 14 C 3.674958 4.216976 2.637565 4.573273 5.304718 15 H 4.600719 4.918040 3.717620 5.560849 6.002501 16 H 4.042732 4.875597 2.435714 4.763632 5.935556 17 O 3.730839 4.001185 3.916457 4.203888 4.610408 18 O 4.170961 3.562210 5.470761 4.599583 3.642757 19 S 3.853656 3.587967 4.646456 4.438728 4.052512 11 12 13 14 15 11 C 0.000000 12 H 1.079990 0.000000 13 H 1.079566 1.799976 0.000000 14 C 2.941421 2.698334 4.020841 0.000000 15 H 2.699545 2.080296 3.721498 1.080087 0.000000 16 H 4.021610 3.721516 5.101046 1.080349 1.801050 17 O 4.657257 5.038918 5.247138 4.250561 4.809067 18 O 4.854941 5.627343 4.940595 5.800991 6.251883 19 S 4.195441 4.776364 4.521015 4.707887 5.130943 16 17 18 19 16 H 0.000000 17 O 4.581833 0.000000 18 O 6.452765 2.623911 0.000000 19 S 5.301346 1.406596 1.407630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755564 0.6915164 0.6756566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4458634007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000446 0.000084 0.000501 Rot= 1.000000 -0.000055 -0.000023 0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132552388305E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090872 0.000013564 0.000111410 2 6 0.000053057 0.000017292 0.000059920 3 1 0.000021712 -0.000006231 0.000017363 4 6 0.000159053 0.000004833 0.000172030 5 6 0.000014208 0.000020747 0.000015768 6 6 0.000060526 0.000023938 0.000058895 7 6 0.000141948 -0.000005775 0.000147346 8 1 -0.000006522 0.000009785 -0.000001145 9 1 0.000002963 0.000004171 0.000002652 10 1 0.000018573 -0.000002251 0.000013550 11 6 0.000071116 0.000014672 0.000087184 12 1 -0.000003180 0.000001114 0.000006800 13 1 0.000009709 -0.000000671 0.000009080 14 6 0.000058238 0.000021532 0.000060414 15 1 0.000006385 -0.000000743 0.000009312 16 1 0.000002074 0.000004180 0.000002795 17 8 -0.000358410 -0.000072286 -0.000267625 18 8 0.000095764 0.000018371 -0.000069776 19 16 -0.000438085 -0.000066243 -0.000435973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438085 RMS 0.000115569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024611571 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 13.33931 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324195 0.869069 0.640027 2 6 0 1.850026 -0.413260 0.099652 3 1 0 -0.134114 1.729860 2.026613 4 6 0 0.226852 0.784921 1.619451 5 6 0 1.200305 -1.653849 0.558351 6 6 0 0.190522 -1.647681 1.449409 7 6 0 -0.305708 -0.392174 2.000450 8 1 0 1.578477 -2.584138 0.132509 9 1 0 -0.287591 -2.566084 1.786605 10 1 0 -1.119668 -0.449517 2.723007 11 6 0 1.803602 2.066991 0.265308 12 1 0 2.604528 2.195417 -0.447701 13 1 0 1.431992 3.003370 0.653355 14 6 0 2.872497 -0.470285 -0.769969 15 1 0 3.393286 0.399660 -1.142198 16 1 0 3.257865 -1.396033 -1.171994 17 8 0 -1.241199 -0.756044 -1.904073 18 8 0 -2.804943 0.649660 -0.334199 19 16 0 -1.752732 0.364121 -1.224414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487571 0.000000 3 H 2.188663 3.498992 0.000000 4 C 1.473267 2.525890 1.090407 0.000000 5 C 2.527278 1.473636 3.922493 2.832163 0.000000 6 C 2.876516 2.469735 3.441851 2.438808 1.346732 7 C 2.469427 2.874137 2.129121 1.346972 2.437119 8 H 3.499553 2.188043 5.013100 3.922811 1.090776 9 H 3.963933 3.471292 4.305380 3.394382 2.134155 10 H 3.471303 3.962624 2.491178 2.134196 3.393881 11 C 1.343601 2.486210 2.640189 2.442038 3.780806 12 H 2.140469 2.770210 3.720098 3.451951 4.219103 13 H 2.137063 3.486359 2.441384 2.703188 4.663946 14 C 2.485800 1.343481 4.658457 3.779460 2.441615 15 H 2.770886 2.141187 4.924768 4.219175 3.452235 16 H 3.486142 2.136572 5.613182 4.662163 2.700761 17 O 3.961651 3.699741 4.780758 4.116427 3.581973 18 O 4.248180 4.794451 3.724727 3.609270 4.705828 19 S 3.632987 3.916291 3.879993 3.490472 3.996359 6 7 8 9 10 6 C 0.000000 7 C 1.458146 0.000000 8 H 2.130164 3.441521 0.000000 9 H 1.088925 2.184478 2.493706 0.000000 10 H 2.185005 1.089912 4.306655 2.459483 0.000000 11 C 4.219350 3.675242 4.658467 5.305923 4.573687 12 H 4.918928 4.599842 4.922760 6.002364 5.560460 13 H 4.879265 4.045243 5.613643 5.938017 4.766221 14 C 3.674901 4.216908 2.637675 4.573248 5.304593 15 H 4.600623 4.917906 3.717722 5.560790 6.002306 16 H 4.042731 4.875570 2.435911 4.763673 5.935463 17 O 3.753756 4.031482 3.929397 4.219801 4.638815 18 O 4.175146 3.575218 5.467141 4.601726 3.659898 19 S 3.869485 3.614638 4.650852 4.449604 4.079818 11 12 13 14 15 11 C 0.000000 12 H 1.079980 0.000000 13 H 1.079574 1.799987 0.000000 14 C 2.941446 2.698450 4.020844 0.000000 15 H 2.699659 2.080675 3.721557 1.080084 0.000000 16 H 4.021598 3.721554 5.101025 1.080343 1.801039 17 O 4.684715 5.061794 5.274427 4.276721 4.836792 18 O 4.858696 5.627134 4.946396 5.803232 6.255670 19 S 4.215039 4.789849 4.542480 4.721811 5.146797 16 17 18 19 16 H 0.000000 17 O 4.602945 0.000000 18 O 6.453247 2.624082 0.000000 19 S 5.311024 1.406546 1.407538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2714417 0.6869676 0.6709255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0838253701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 -0.000022 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) = -0.133130893793E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084227 0.000014041 0.000104026 2 6 0.000047397 0.000017561 0.000054483 3 1 0.000021037 -0.000007076 0.000015667 4 6 0.000148273 0.000005481 0.000159522 5 6 0.000007331 0.000022465 0.000008879 6 6 0.000049910 0.000026763 0.000048814 7 6 0.000130614 -0.000004851 0.000132891 8 1 -0.000007270 0.000010934 -0.000001132 9 1 0.000002057 0.000004928 0.000001721 10 1 0.000017579 -0.000002309 0.000011858 11 6 0.000067710 0.000015609 0.000082738 12 1 -0.000003297 0.000001184 0.000006928 13 1 0.000009447 -0.000000804 0.000008471 14 6 0.000054931 0.000021623 0.000057166 15 1 0.000005849 -0.000001351 0.000009317 16 1 0.000001819 0.000004425 0.000002679 17 8 -0.000344484 -0.000065989 -0.000246356 18 8 0.000093936 0.000016136 -0.000070658 19 16 -0.000387067 -0.000078770 -0.000387014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387067 RMS 0.000105620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026536125 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 13.64248 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330595 0.870140 0.647413 2 6 0 1.853592 -0.411820 0.103421 3 1 0 -0.119410 1.729845 2.043300 4 6 0 0.237519 0.785383 1.631536 5 6 0 1.200961 -1.652189 0.558521 6 6 0 0.193920 -1.646439 1.452670 7 6 0 -0.296617 -0.391643 2.010447 8 1 0 1.574968 -2.581915 0.127818 9 1 0 -0.286095 -2.564704 1.787568 10 1 0 -1.107726 -0.449492 2.736116 11 6 0 1.808567 2.068254 0.271492 12 1 0 2.606052 2.197137 -0.445268 13 1 0 1.439000 3.004370 0.662143 14 6 0 2.876501 -0.468704 -0.765693 15 1 0 3.399811 0.401080 -1.134741 16 1 0 3.259953 -1.394160 -1.170198 17 8 0 -1.259617 -0.760913 -1.918542 18 8 0 -2.803350 0.651840 -0.335008 19 16 0 -1.761676 0.361691 -1.235926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487574 0.000000 3 H 2.188631 3.498943 0.000000 4 C 1.473260 2.525891 1.090393 0.000000 5 C 2.527222 1.473621 3.922512 2.832197 0.000000 6 C 2.876393 2.469670 3.441848 2.438781 1.346725 7 C 2.469368 2.874118 2.129130 1.346947 2.437171 8 H 3.499482 2.188044 5.013109 3.922834 1.090768 9 H 3.963810 3.471242 4.305385 3.394348 2.134145 10 H 3.471242 3.962564 2.491239 2.134174 3.393883 11 C 1.343597 2.486170 2.640250 2.442063 3.780644 12 H 2.140482 2.770183 3.720144 3.451972 4.218908 13 H 2.137032 3.486318 2.441444 2.703180 4.663790 14 C 2.485799 1.343479 4.658277 3.779374 2.441642 15 H 2.770875 2.141178 4.924478 4.219013 3.452245 16 H 3.486142 2.136574 5.613027 4.662106 2.700833 17 O 3.994203 3.728575 4.816652 4.151566 3.603423 18 O 4.254680 4.796947 3.744594 3.623812 4.705470 19 S 3.656177 3.932218 3.914360 3.521170 4.006616 6 7 8 9 10 6 C 0.000000 7 C 1.458168 0.000000 8 H 2.130174 3.441571 0.000000 9 H 1.088936 2.184486 2.493716 0.000000 10 H 2.184995 1.089881 4.306657 2.459461 0.000000 11 C 4.219148 3.675168 4.658248 5.305694 4.573640 12 H 4.918702 4.599762 4.922489 6.002099 5.560395 13 H 4.879055 4.045145 5.613427 5.937770 4.766166 14 C 3.674838 4.216820 2.637804 4.573223 5.304442 15 H 4.600519 4.917744 3.717844 5.560725 6.002075 16 H 4.042727 4.875524 2.436141 4.763718 5.935344 17 O 3.776505 4.062103 3.941891 4.235169 4.667536 18 O 4.178696 3.587997 5.462695 4.603049 3.676938 19 S 3.884004 3.640446 4.653794 4.458996 4.106433 11 12 13 14 15 11 C 0.000000 12 H 1.079971 0.000000 13 H 1.079584 1.799998 0.000000 14 C 2.941495 2.698615 4.020866 0.000000 15 H 2.699818 2.081165 3.721651 1.080081 0.000000 16 H 4.021604 3.721629 5.101020 1.080337 1.801029 17 O 4.713193 5.085665 5.302812 4.303710 4.865680 18 O 4.862494 5.626875 4.952398 5.805326 6.259525 19 S 4.234537 4.803234 4.564071 4.735331 5.162629 16 17 18 19 16 H 0.000000 17 O 4.624666 0.000000 18 O 6.453472 2.624225 0.000000 19 S 5.320159 1.406508 1.407453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675429 0.6825016 0.6662749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7282870698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000439 0.000110 0.000496 Rot= 1.000000 -0.000064 -0.000020 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) = -0.133663428811E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077889 0.000014216 0.000096718 2 6 0.000042323 0.000017564 0.000049388 3 1 0.000020254 -0.000007922 0.000013933 4 6 0.000137255 0.000005790 0.000146957 5 6 0.000001839 0.000023969 0.000002912 6 6 0.000040218 0.000029228 0.000039667 7 6 0.000119450 -0.000004058 0.000118492 8 1 -0.000007807 0.000012007 -0.000001019 9 1 0.000001291 0.000005691 0.000000884 10 1 0.000016502 -0.000002370 0.000010201 11 6 0.000064556 0.000016352 0.000078453 12 1 -0.000003285 0.000001258 0.000007006 13 1 0.000009185 -0.000000954 0.000007880 14 6 0.000051803 0.000021581 0.000053935 15 1 0.000005253 -0.000002010 0.000009294 16 1 0.000001603 0.000004657 0.000002574 17 8 -0.000331518 -0.000057742 -0.000224443 18 8 0.000090737 0.000014139 -0.000070644 19 16 -0.000337547 -0.000091396 -0.000342190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342190 RMS 0.000096273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028843044 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 13.94564 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337069 0.871352 0.654852 2 6 0 1.857098 -0.410222 0.107111 3 1 0 -0.104434 1.729895 2.060183 4 6 0 0.248252 0.785955 1.643623 5 6 0 1.201231 -1.650307 0.558273 6 6 0 0.196895 -1.644987 1.455452 7 6 0 -0.287683 -0.390973 2.020212 8 1 0 1.570881 -2.579415 0.122524 9 1 0 -0.285245 -2.563071 1.787822 10 1 0 -1.095928 -0.449350 2.748984 11 6 0 1.813718 2.069659 0.277886 12 1 0 2.607760 2.199016 -0.442588 13 1 0 1.446287 3.005497 0.671236 14 6 0 2.880604 -0.467005 -0.761302 15 1 0 3.406681 0.402567 -1.126895 16 1 0 3.262047 -1.392156 -1.168381 17 8 0 -1.278687 -0.766110 -1.933218 18 8 0 -2.801578 0.654070 -0.336017 19 16 0 -1.770149 0.358896 -1.246912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487576 0.000000 3 H 2.188603 3.498885 0.000000 4 C 1.473256 2.525885 1.090382 0.000000 5 C 2.527161 1.473608 3.922532 2.832230 0.000000 6 C 2.876268 2.469604 3.441849 2.438755 1.346718 7 C 2.469310 2.874093 2.129145 1.346924 2.437223 8 H 3.499405 2.188049 5.013118 3.922857 1.090761 9 H 3.963683 3.471193 4.305395 3.394317 2.134137 10 H 3.471184 3.962497 2.491308 2.134156 3.393884 11 C 1.343591 2.486132 2.640327 2.442093 3.780463 12 H 2.140496 2.770160 3.720206 3.451999 4.218688 13 H 2.137001 3.486279 2.441530 2.703182 4.663617 14 C 2.485797 1.343476 4.658067 3.779265 2.441674 15 H 2.770862 2.141169 4.924144 4.218818 3.452259 16 H 3.486142 2.136575 5.612844 4.662027 2.700914 17 O 4.027600 3.758024 4.853469 4.187391 3.624820 18 O 4.261154 4.799202 3.764806 3.638383 4.704507 19 S 3.678875 3.947384 3.948560 3.551270 4.015556 6 7 8 9 10 6 C 0.000000 7 C 1.458191 0.000000 8 H 2.130186 3.441622 0.000000 9 H 1.088947 2.184495 2.493730 0.000000 10 H 2.184985 1.089851 4.306662 2.459441 0.000000 11 C 4.218930 3.675091 4.658003 5.305444 4.573595 12 H 4.918454 4.599676 4.922182 6.001806 5.560331 13 H 4.878829 4.045046 5.613186 5.937501 4.766116 14 C 3.674770 4.216710 2.637953 4.573196 5.304264 15 H 4.600404 4.917551 3.717987 5.560656 6.001807 16 H 4.042720 4.875456 2.436404 4.763765 5.935198 17 O 3.799059 4.092973 3.954008 4.249956 4.696462 18 O 4.181610 3.600500 5.457480 4.603544 3.693780 19 S 3.897125 3.665258 4.655267 4.466815 4.132193 11 12 13 14 15 11 C 0.000000 12 H 1.079962 0.000000 13 H 1.079594 1.800010 0.000000 14 C 2.941567 2.698831 4.020908 0.000000 15 H 2.700025 2.081774 3.721782 1.080079 0.000000 16 H 4.021629 3.721744 5.101032 1.080332 1.801019 17 O 4.742735 5.110618 5.332325 4.331576 4.895777 18 O 4.866388 5.626646 4.958641 5.807312 6.263483 19 S 4.253919 4.816541 4.585766 4.748414 5.178405 16 17 18 19 16 H 0.000000 17 O 4.647060 0.000000 18 O 6.453481 2.624341 0.000000 19 S 5.328728 1.406482 1.407375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638816 0.6781183 0.6617093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3796390254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 -0.000018 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134152358966E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071897 0.000014112 0.000089568 2 6 0.000037798 0.000017308 0.000044635 3 1 0.000019386 -0.000008763 0.000012205 4 6 0.000126203 0.000005757 0.000134591 5 6 -0.000002410 0.000025284 -0.000002249 6 6 0.000031410 0.000031341 0.000031422 7 6 0.000108614 -0.000003339 0.000104366 8 1 -0.000008145 0.000012993 -0.000000825 9 1 0.000000664 0.000006457 0.000000139 10 1 0.000015356 -0.000002424 0.000008616 11 6 0.000061679 0.000016914 0.000074375 12 1 -0.000003150 0.000001334 0.000007042 13 1 0.000008915 -0.000001125 0.000007298 14 6 0.000048826 0.000021415 0.000050735 15 1 0.000004596 -0.000002710 0.000009247 16 1 0.000001424 0.000004877 0.000002478 17 8 -0.000319235 -0.000047595 -0.000201727 18 8 0.000086524 0.000012353 -0.000069820 19 16 -0.000290352 -0.000104189 -0.000302094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319235 RMS 0.000087647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031786694 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 14.24880 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343622 0.872705 0.662333 2 6 0 1.860555 -0.408461 0.110719 3 1 0 -0.089243 1.730003 2.077188 4 6 0 0.259016 0.786636 1.655660 5 6 0 1.201134 -1.648195 0.557608 6 6 0 0.199435 -1.643318 1.457725 7 6 0 -0.278950 -0.390162 2.029681 8 1 0 1.566264 -2.576629 0.116658 9 1 0 -0.285053 -2.561175 1.787336 10 1 0 -1.084349 -0.449094 2.761510 11 6 0 1.819089 2.071205 0.284513 12 1 0 2.609715 2.201055 -0.439605 13 1 0 1.453878 3.006751 0.680650 14 6 0 2.884817 -0.465186 -0.756798 15 1 0 3.413897 0.404118 -1.118670 16 1 0 3.264163 -1.390018 -1.166542 17 8 0 -1.298428 -0.771635 -1.948059 18 8 0 -2.799652 0.656359 -0.337226 19 16 0 -1.778125 0.355725 -1.257337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487578 0.000000 3 H 2.188578 3.498820 0.000000 4 C 1.473254 2.525871 1.090372 0.000000 5 C 2.527095 1.473596 3.922553 2.832262 0.000000 6 C 2.876140 2.469537 3.441854 2.438729 1.346713 7 C 2.469254 2.874062 2.129165 1.346904 2.437273 8 H 3.499320 2.188057 5.013128 3.922878 1.090755 9 H 3.963552 3.471146 4.305411 3.394287 2.134132 10 H 3.471129 3.962423 2.491384 2.134142 3.393886 11 C 1.343584 2.486095 2.640422 2.442128 3.780263 12 H 2.140508 2.770140 3.720284 3.452030 4.218443 13 H 2.136970 3.486242 2.441644 2.703193 4.663426 14 C 2.485794 1.343472 4.657828 3.779132 2.441713 15 H 2.770846 2.141157 4.923765 4.218590 3.452277 16 H 3.486141 2.136578 5.612632 4.661926 2.701006 17 O 4.061826 3.788091 4.891107 4.223817 3.646167 18 O 4.267628 4.801253 3.785290 3.652947 4.702977 19 S 3.701041 3.961760 3.982463 3.580667 4.023146 6 7 8 9 10 6 C 0.000000 7 C 1.458213 0.000000 8 H 2.130200 3.441673 0.000000 9 H 1.088960 2.184506 2.493748 0.000000 10 H 2.184977 1.089822 4.306668 2.459425 0.000000 11 C 4.218695 3.675011 4.657731 5.305171 4.573551 12 H 4.918182 4.599584 4.921838 6.001482 5.560264 13 H 4.878587 4.044947 5.612918 5.937208 4.766071 14 C 3.674695 4.216576 2.638124 4.573168 5.304057 15 H 4.600279 4.917328 3.718150 5.560582 6.001498 16 H 4.042709 4.875367 2.436701 4.763816 5.935022 17 O 3.821359 4.123987 3.965794 4.264101 4.725452 18 O 4.183884 3.612671 5.451554 4.603205 3.710317 19 S 3.908770 3.688951 4.655266 4.472986 4.156945 11 12 13 14 15 11 C 0.000000 12 H 1.079953 0.000000 13 H 1.079606 1.800021 0.000000 14 C 2.941664 2.699099 4.020969 0.000000 15 H 2.700281 2.082503 3.721952 1.080077 0.000000 16 H 4.021674 3.721901 5.101061 1.080327 1.801009 17 O 4.773367 5.136721 5.362975 4.360339 4.927097 18 O 4.870433 5.626529 4.965172 5.809225 6.267573 19 S 4.273186 4.829810 4.607556 4.761035 5.194098 16 17 18 19 16 H 0.000000 17 O 4.670161 0.000000 18 O 6.453316 2.624428 0.000000 19 S 5.336715 1.406466 1.407304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604798 0.6738182 0.6572327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0383780397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\IRC.chk" B after Tr= 0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 -0.000015 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) = -0.134600278539E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066309 0.000013752 0.000082648 2 6 0.000033773 0.000016820 0.000040207 3 1 0.000018449 -0.000009582 0.000010517 4 6 0.000115243 0.000005391 0.000122620 5 6 -0.000005541 0.000026422 -0.000006712 6 6 0.000023480 0.000033104 0.000024087 7 6 0.000098246 -0.000002646 0.000090717 8 1 -0.000008308 0.000013877 -0.000000588 9 1 0.000000170 0.000007227 -0.000000525 10 1 0.000014162 -0.000002465 0.000007134 11 6 0.000059067 0.000017291 0.000070534 12 1 -0.000002895 0.000001412 0.000007018 13 1 0.000008650 -0.000001314 0.000006745 14 6 0.000045989 0.000021136 0.000047588 15 1 0.000003891 -0.000003445 0.000009183 16 1 0.000001272 0.000005084 0.000002384 17 8 -0.000307316 -0.000035781 -0.000178222 18 8 0.000081658 0.000010723 -0.000068317 19 16 -0.000246297 -0.000117006 -0.000267017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307316 RMS 0.000079837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035671789 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 14.55195 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001413 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55195 2 -0.01986 -14.24880 3 -0.01981 -13.94564 4 -0.01975 -13.64248 5 -0.01970 -13.33931 6 -0.01963 -13.03614 7 -0.01957 -12.73297 8 -0.01949 -12.42979 9 -0.01941 -12.12662 10 -0.01933 -11.82344 11 -0.01924 -11.52027 12 -0.01915 -11.21709 13 -0.01905 -10.91392 14 -0.01894 -10.61075 15 -0.01883 -10.30759 16 -0.01871 -10.00442 17 -0.01858 -9.70125 18 -0.01844 -9.39808 19 -0.01828 -9.09490 20 -0.01812 -8.79173 21 -0.01795 -8.48855 22 -0.01775 -8.18536 23 -0.01754 -7.88218 24 -0.01732 -7.57899 25 -0.01707 -7.27581 26 -0.01680 -6.97263 27 -0.01650 -6.66946 28 -0.01618 -6.36629 29 -0.01582 -6.06313 30 -0.01543 -5.75997 31 -0.01501 -5.45681 32 -0.01455 -5.15365 33 -0.01404 -4.85049 34 -0.01349 -4.54733 35 -0.01288 -4.24415 36 -0.01222 -3.94098 37 -0.01150 -3.63779 38 -0.01071 -3.33461 39 -0.00985 -3.03141 40 -0.00891 -2.72822 41 -0.00791 -2.42504 42 -0.00683 -2.12186 43 -0.00569 -1.81869 44 -0.00451 -1.51553 45 -0.00330 -1.21238 46 -0.00214 -0.90926 47 -0.00109 -0.60615 48 -0.00031 -0.30308 49 0.00000 0.00000 50 -0.00040 0.30314 51 -0.00176 0.60626 52 -0.00421 0.90941 53 -0.00770 1.21257 54 -0.01201 1.51574 55 -0.01676 1.81888 56 -0.02154 2.12196 57 -0.02595 2.42487 58 -0.02968 2.72740 59 -0.03264 3.02947 60 -0.03489 3.33146 61 -0.03653 3.63316 62 -0.03770 3.93432 63 -0.03853 4.23590 64 -0.03914 4.53792 65 -0.03957 4.83975 66 -0.03989 5.14139 67 -0.04012 5.44323 68 -0.04028 5.74550 69 -0.04040 6.04815 70 -0.04048 6.35073 71 -0.04052 6.64957 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343622 0.872705 0.662333 2 6 0 1.860555 -0.408461 0.110719 3 1 0 -0.089243 1.730003 2.077188 4 6 0 0.259016 0.786636 1.655660 5 6 0 1.201134 -1.648195 0.557608 6 6 0 0.199435 -1.643318 1.457725 7 6 0 -0.278950 -0.390162 2.029681 8 1 0 1.566264 -2.576629 0.116658 9 1 0 -0.285053 -2.561175 1.787336 10 1 0 -1.084349 -0.449094 2.761510 11 6 0 1.819089 2.071205 0.284513 12 1 0 2.609715 2.201055 -0.439605 13 1 0 1.453878 3.006751 0.680650 14 6 0 2.884817 -0.465186 -0.756798 15 1 0 3.413897 0.404118 -1.118670 16 1 0 3.264163 -1.390018 -1.166542 17 8 0 -1.298428 -0.771635 -1.948059 18 8 0 -2.799652 0.656359 -0.337226 19 16 0 -1.778125 0.355725 -1.257337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487578 0.000000 3 H 2.188578 3.498820 0.000000 4 C 1.473254 2.525871 1.090372 0.000000 5 C 2.527095 1.473596 3.922553 2.832262 0.000000 6 C 2.876140 2.469537 3.441854 2.438729 1.346713 7 C 2.469254 2.874062 2.129165 1.346904 2.437273 8 H 3.499320 2.188057 5.013128 3.922878 1.090755 9 H 3.963552 3.471146 4.305411 3.394287 2.134132 10 H 3.471129 3.962423 2.491384 2.134142 3.393886 11 C 1.343584 2.486095 2.640422 2.442128 3.780263 12 H 2.140508 2.770140 3.720284 3.452030 4.218443 13 H 2.136970 3.486242 2.441644 2.703193 4.663426 14 C 2.485794 1.343472 4.657828 3.779132 2.441713 15 H 2.770846 2.141157 4.923765 4.218590 3.452277 16 H 3.486141 2.136578 5.612632 4.661926 2.701006 17 O 4.061826 3.788091 4.891107 4.223817 3.646167 18 O 4.267628 4.801253 3.785290 3.652947 4.702977 19 S 3.701041 3.961760 3.982463 3.580667 4.023146 6 7 8 9 10 6 C 0.000000 7 C 1.458213 0.000000 8 H 2.130200 3.441673 0.000000 9 H 1.088960 2.184506 2.493748 0.000000 10 H 2.184977 1.089822 4.306668 2.459425 0.000000 11 C 4.218695 3.675011 4.657731 5.305171 4.573551 12 H 4.918182 4.599584 4.921838 6.001482 5.560264 13 H 4.878587 4.044947 5.612918 5.937208 4.766071 14 C 3.674695 4.216576 2.638124 4.573168 5.304057 15 H 4.600279 4.917328 3.718150 5.560582 6.001498 16 H 4.042709 4.875367 2.436701 4.763816 5.935022 17 O 3.821359 4.123987 3.965794 4.264101 4.725452 18 O 4.183884 3.612671 5.451554 4.603205 3.710317 19 S 3.908770 3.688951 4.655266 4.472986 4.156945 11 12 13 14 15 11 C 0.000000 12 H 1.079953 0.000000 13 H 1.079606 1.800021 0.000000 14 C 2.941664 2.699099 4.020969 0.000000 15 H 2.700281 2.082503 3.721952 1.080077 0.000000 16 H 4.021674 3.721901 5.101061 1.080327 1.801009 17 O 4.773367 5.136721 5.362975 4.360339 4.927097 18 O 4.870433 5.626529 4.965172 5.809225 6.267573 19 S 4.273186 4.829810 4.607556 4.761035 5.194098 16 17 18 19 16 H 0.000000 17 O 4.670161 0.000000 18 O 6.453316 2.624428 0.000000 19 S 5.336715 1.406466 1.407304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604798 0.6738182 0.6572327 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 1 1 C 1S 0.00467 -0.00118 0.39662 -0.30006 -0.30263 2 1PX -0.00232 -0.00078 -0.01891 -0.12522 0.07423 3 1PY -0.00134 0.00104 -0.06325 -0.08138 -0.17602 4 1PZ -0.00016 0.00120 0.01038 0.10985 -0.07622 5 2 C 1S 0.00371 -0.00372 0.39341 -0.29420 0.30983 6 1PX -0.00212 0.00080 -0.04964 -0.11773 0.07128 7 1PY 0.00019 0.00026 0.01427 -0.10815 -0.17647 8 1PZ 0.00053 0.00062 0.04398 0.09261 -0.07548 9 3 H 1S 0.00236 0.00181 0.10931 0.03236 -0.17231 10 4 C 1S 0.00661 0.00261 0.35035 0.13972 -0.37426 11 1PX -0.00165 -0.00189 0.04183 -0.10040 -0.02525 12 1PY -0.00223 0.00015 -0.09910 -0.14041 -0.01923 13 1PZ -0.00249 -0.00013 -0.05015 0.07806 0.02462 14 5 C 1S 0.00432 -0.00316 0.34693 0.14235 0.37607 15 1PX -0.00187 0.00047 -0.03543 -0.13770 0.02858 16 1PY 0.00173 -0.00090 0.10380 -0.04088 0.02274 17 1PZ 0.00027 0.00070 0.04344 0.11850 -0.02102 18 6 C 1S 0.00549 -0.00134 0.32952 0.37061 0.16979 19 1PX -0.00053 -0.00077 0.06145 0.00040 0.09576 20 1PY 0.00246 0.00022 0.09915 0.06867 -0.05844 21 1PZ -0.00161 0.00124 -0.04480 0.00680 -0.09173 22 7 C 1S 0.00693 0.00204 0.33218 0.37223 -0.17147 23 1PX -0.00008 -0.00101 0.09144 0.03972 -0.01564 24 1PY 0.00087 0.00148 0.01929 -0.03685 -0.14314 25 1PZ -0.00361 -0.00036 -0.08296 -0.04130 0.00110 26 8 H 1S 0.00116 -0.00126 0.10790 0.03353 0.17292 27 9 H 1S 0.00171 -0.00041 0.09620 0.14185 0.06755 28 10 H 1S 0.00247 0.00134 0.09713 0.14261 -0.06860 29 11 C 1S 0.00131 -0.00046 0.19301 -0.33704 -0.30734 30 1PX -0.00081 -0.00015 -0.03606 0.01260 0.06911 31 1PY -0.00094 0.00051 -0.09951 0.10737 0.06287 32 1PZ 0.00014 0.00029 0.02736 -0.00637 -0.05986 33 12 H 1S 0.00036 -0.00038 0.06955 -0.15050 -0.09073 34 13 H 1S 0.00052 0.00011 0.06422 -0.11509 -0.13994 35 14 C 1S 0.00083 -0.00205 0.19072 -0.33070 0.31363 36 1PX -0.00077 0.00105 -0.08190 0.07376 -0.07967 37 1PY 0.00006 -0.00002 0.00970 -0.04143 -0.04783 38 1PZ 0.00038 -0.00049 0.06993 -0.06491 0.06301 39 15 H 1S 0.00026 -0.00070 0.06894 -0.14853 0.09364 40 16 H 1S 0.00025 -0.00074 0.06317 -0.11203 0.14172 41 17 O 1S 0.45338 -0.58243 -0.00982 -0.00076 -0.00177 42 1PX -0.10944 0.04765 0.00381 0.00064 -0.00008 43 1PY 0.19114 -0.15292 -0.00329 -0.00102 -0.00083 44 1PZ 0.14002 -0.07887 -0.00004 0.00078 -0.00017 45 18 O 1S 0.44612 0.58783 -0.00630 -0.00504 0.00595 46 1PX 0.17788 0.13669 -0.00015 -0.00020 -0.00061 47 1PY -0.08340 -0.02109 0.00093 -0.00027 -0.00064 48 1PZ -0.16846 -0.11830 0.00397 0.00240 -0.00220 49 19 S 1S 0.63433 0.00402 -0.00596 -0.00252 -0.00069 50 1PX -0.10945 -0.28320 0.00756 0.00229 -0.00482 51 1PY -0.17146 0.26790 0.00274 -0.00185 -0.00057 52 1PZ 0.04494 0.30367 0.00669 0.00211 -0.00137 53 1D 0 0.00122 0.01812 0.00015 0.00008 -0.00011 54 1D+1 -0.08020 -0.03571 0.00150 0.00074 -0.00067 55 1D-1 0.06865 -0.02888 -0.00139 -0.00046 -0.00007 56 1D+2 -0.00215 0.05793 0.00027 -0.00029 0.00042 57 1D-2 -0.05617 0.01299 0.00091 0.00027 -0.00020 6 7 8 9 10 O O O O O Eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 1 1 C 1S -0.14000 -0.17032 0.22442 0.00140 0.19716 2 1PX -0.07244 0.13556 0.13184 0.00553 -0.14301 3 1PY -0.16451 0.18714 -0.24694 -0.00163 0.01682 4 1PZ 0.06088 -0.11151 -0.13750 0.00180 0.13724 5 2 C 1S 0.14188 -0.16907 0.22202 0.00491 -0.20057 6 1PX 0.14821 0.19096 -0.08153 -0.00016 0.07590 7 1PY 0.00423 0.05985 0.28691 -0.00076 0.17734 8 1PZ -0.12233 -0.15733 0.09433 0.00349 -0.04281 9 3 H 1S 0.11782 -0.08481 -0.25006 -0.00016 0.07675 10 4 C 1S 0.28626 -0.20877 -0.27753 0.00072 0.13999 11 1PX -0.12096 -0.11050 0.09317 0.00206 0.18284 12 1PY -0.10916 -0.06963 -0.16033 -0.00246 0.16075 13 1PZ 0.10106 0.09417 -0.09962 0.00636 -0.15241 14 5 C 1S -0.28921 -0.20615 -0.27734 0.00167 -0.13960 15 1PX 0.13409 -0.10097 -0.04614 0.00397 -0.19679 16 1PY 0.08374 -0.09145 0.19358 0.00211 -0.13133 17 1PZ -0.10912 0.08154 0.06102 -0.00089 0.16202 18 6 C 1S -0.29143 0.28500 0.09427 -0.00300 0.24079 19 1PX -0.11230 -0.16551 -0.14128 0.00151 -0.00988 20 1PY 0.12540 0.01149 0.12020 0.00192 -0.16676 21 1PZ 0.11544 0.15051 0.13986 0.00248 -0.01059 22 7 C 1S 0.28866 0.28628 0.09335 0.00497 -0.23714 23 1PX -0.01445 -0.08453 -0.00485 0.00140 0.10141 24 1PY 0.20083 -0.20040 -0.23176 0.00135 -0.08324 25 1PZ 0.03361 0.05546 -0.01952 0.00539 -0.10209 26 8 H 1S -0.11843 -0.08369 -0.24873 0.00074 -0.07515 27 9 H 1S -0.14175 0.19124 0.04572 -0.00234 0.19578 28 10 H 1S 0.14094 0.19215 0.04473 0.00380 -0.19215 29 11 C 1S -0.34467 0.29850 -0.16995 0.00171 -0.25436 30 1PX 0.02043 0.06864 0.02570 0.00227 -0.11617 31 1PY 0.02539 0.06663 -0.18536 -0.00054 -0.16897 32 1PZ -0.01621 -0.05883 -0.03446 0.00104 0.10103 33 12 H 1S -0.13709 0.20176 -0.07569 0.00103 -0.21285 34 13 H 1S -0.15349 0.14574 -0.18735 0.00023 -0.16585 35 14 C 1S 0.34864 0.29473 -0.16872 -0.00547 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-0.00031 0.01122 0.00024 56 1D+2 -0.00028 -0.00020 0.00026 -0.00082 0.00003 57 1D-2 0.00013 0.00008 0.00008 -0.00835 -0.00013 11 12 13 14 15 O O O O O Eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 1 1 C 1S -0.09830 -0.02406 -0.20859 -0.00382 -0.00134 2 1PX -0.06172 0.20343 -0.06404 -0.02841 -0.01179 3 1PY -0.14874 -0.13476 -0.14957 -0.00151 -0.00162 4 1PZ 0.04413 -0.19013 0.06474 -0.03203 -0.01454 5 2 C 1S -0.09894 -0.02677 0.21168 0.00016 -0.00052 6 1PX -0.12214 0.02322 0.13613 -0.02367 -0.01169 7 1PY 0.00901 0.30762 0.01170 0.00349 0.00069 8 1PZ 0.10903 0.00392 -0.10241 -0.02663 -0.00684 9 3 H 1S -0.18580 0.09413 0.24334 0.00204 0.00086 10 4 C 1S -0.00725 0.07383 0.17530 -0.00504 -0.00288 11 1PX 0.05106 -0.21840 -0.04891 -0.03367 -0.00980 12 1PY -0.27721 -0.05443 0.20289 0.00897 0.00295 13 1PZ -0.07511 0.20075 0.07263 -0.03636 -0.00956 14 5 C 1S -0.01011 0.07410 -0.17518 -0.00335 0.00070 15 1PX -0.13775 -0.15715 -0.08740 -0.02174 -0.00252 16 1PY 0.20720 -0.23013 0.16990 0.00197 0.00194 17 1PZ 0.14578 0.11090 0.10415 -0.02814 -0.00461 18 6 C 1S -0.03163 -0.02917 0.18751 -0.00139 0.00053 19 1PX 0.18932 0.17403 -0.06874 -0.02933 -0.00313 20 1PY 0.29361 -0.20952 -0.14490 -0.00413 0.00000 21 1PZ -0.13918 -0.18120 0.04864 -0.02622 -0.00098 22 7 C 1S -0.03361 -0.03026 -0.18690 -0.00740 0.00091 23 1PX 0.27932 -0.02754 0.12183 -0.03636 -0.00774 24 1PY 0.06142 0.31927 0.00105 0.00182 -0.00204 25 1PZ -0.24970 0.06102 -0.10803 -0.03192 -0.00228 26 8 H 1S -0.18507 0.09308 -0.24115 0.00065 0.00003 27 9 H 1S -0.26063 0.01274 0.20891 0.00598 0.00075 28 10 H 1S -0.26430 0.01205 -0.20526 0.00152 0.00327 29 11 C 1S 0.08722 -0.03368 0.03057 -0.00077 -0.00084 30 1PX 0.13779 0.22282 0.08656 -0.01319 -0.00595 31 1PY 0.21528 -0.16017 0.35072 0.00467 0.00118 32 1PZ -0.11784 -0.21229 -0.05460 -0.01968 -0.01055 33 12 H 1S 0.18632 0.17911 0.10966 0.00259 0.00181 34 13 H 1S 0.10294 -0.20206 0.19342 0.00081 -0.00065 35 14 C 1S 0.08839 -0.03426 -0.03245 -0.00017 -0.00019 36 1PX 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1D+2 0.00017 -0.00015 0.00000 -0.02307 0.01779 57 1D-2 -0.00027 0.00007 -0.00023 -0.01834 -0.08489 16 17 18 19 20 O O O O O Eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 1 1 C 1S -0.00046 -0.04765 -0.05655 -0.00735 0.00837 2 1PX -0.00074 0.11740 0.11857 -0.08313 0.28136 3 1PY -0.00123 0.11427 0.35906 -0.04120 -0.01773 4 1PZ 0.00002 -0.08760 -0.09019 0.11954 0.30592 5 2 C 1S 0.00030 0.04389 -0.05589 0.01010 -0.00808 6 1PX -0.00359 -0.11357 0.29798 0.10710 0.26597 7 1PY 0.00001 -0.07417 -0.04420 0.11504 -0.03158 8 1PZ -0.00030 0.10156 -0.25715 -0.03696 0.30986 9 3 H 1S 0.00361 0.29561 -0.06804 -0.11003 -0.00325 10 4 C 1S 0.00122 -0.06482 -0.02247 -0.07458 0.00402 11 1PX 0.00192 -0.12723 -0.12054 0.11247 0.25083 12 1PY 0.00411 0.40382 -0.16576 -0.04965 -0.03199 13 1PZ 0.00402 0.17185 0.08659 -0.07824 0.26158 14 5 C 1S 0.00018 0.06316 -0.02873 0.07133 -0.00299 15 1PX -0.00139 -0.16764 -0.15167 -0.02315 0.23770 16 1PY 0.00241 0.37497 -0.06203 -0.14588 -0.03750 17 1PZ -0.00009 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-0.00357 57 1D-2 -0.00870 0.00034 -0.00129 -0.00058 -0.00763 21 22 23 24 25 O O O O O Eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 1 1 C 1S 0.06501 0.06441 0.00065 0.00068 0.02336 2 1PX 0.07974 -0.20027 0.00545 -0.00054 0.21867 3 1PY -0.14481 -0.13143 -0.00337 -0.00186 -0.25645 4 1PZ -0.08382 0.16406 0.00651 -0.00154 -0.18794 5 2 C 1S 0.06547 -0.06504 -0.00076 0.00028 0.01947 6 1PX -0.05215 0.19067 -0.00674 0.00372 -0.05569 7 1PY 0.16193 0.15688 0.00583 0.00162 0.38114 8 1PZ 0.06486 -0.15722 -0.01198 0.00501 0.05325 9 3 H 1S -0.15496 -0.02917 0.00202 -0.00002 0.24098 10 4 C 1S -0.06957 0.01987 0.00090 -0.00107 -0.02751 11 1PX -0.08312 0.23189 0.01712 -0.00577 -0.15063 12 1PY -0.23793 0.12898 0.00194 0.00058 0.19369 13 1PZ 0.05621 -0.22048 0.01764 -0.00680 0.19274 14 5 C 1S -0.07210 -0.02077 -0.00156 0.00009 -0.02781 15 1PX -0.18416 -0.22363 -0.01359 0.00155 0.00430 16 1PY 0.04434 -0.20919 -0.00253 -0.00223 -0.31045 17 1PZ 0.17499 0.16098 -0.00866 0.00102 -0.07156 18 6 C 1S -0.01255 -0.02775 -0.00083 -0.00032 0.01901 19 1PX 0.13763 0.19593 -0.00034 -0.00168 -0.05981 20 1PY -0.33190 0.14167 0.00257 0.00180 0.27986 21 1PZ -0.15611 -0.17833 -0.00578 -0.00132 0.06673 22 7 C 1S -0.01758 0.02831 0.00194 0.00033 0.02021 23 1PX -0.11479 -0.20633 0.01055 -0.00493 0.14285 24 1PY 0.34303 -0.14898 -0.00354 -0.00085 -0.21580 25 1PZ 0.14664 0.15442 0.01872 -0.00605 -0.13662 26 8 H 1S -0.16555 0.02068 0.00094 0.00163 0.24516 27 9 H 1S 0.12414 -0.23453 -0.00338 -0.00112 -0.15301 28 10 H 1S 0.11636 0.23858 0.00388 -0.00014 -0.14964 29 11 C 1S 0.02930 -0.03681 -0.00057 -0.00016 -0.02535 30 1PX -0.18849 0.20950 0.00595 -0.00077 -0.06794 31 1PY 0.17645 0.09374 0.00202 0.00121 0.15972 32 1PZ 0.18250 -0.20123 0.00416 -0.00084 0.09703 33 12 H 1S -0.18188 0.20568 0.00090 -0.00012 -0.11057 34 13 H 1S 0.22763 -0.07359 0.00078 0.00079 0.16235 35 14 C 1S 0.02812 0.03801 0.00048 -0.00004 -0.02423 36 1PX 0.01486 -0.18858 -0.00935 0.00358 0.04072 37 1PY -0.33374 -0.20837 -0.00330 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0.00175 -0.09651 -0.03270 0.00071 26 27 28 29 30 O O O O V Eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 -0.02935 1 1 C 1S -0.00055 0.00096 -0.00157 -0.00055 -0.00156 2 1PX -0.28687 -0.16569 0.01202 -0.15273 -0.17254 3 1PY 0.01243 -0.00481 0.00019 0.01045 0.01336 4 1PZ -0.30879 -0.20824 0.01130 -0.16295 -0.18882 5 2 C 1S -0.00044 0.00187 -0.00047 -0.00158 0.00083 6 1PX -0.17283 0.26914 -0.00280 0.15400 -0.15616 7 1PY 0.02438 -0.00797 -0.00032 -0.01804 0.01738 8 1PZ -0.20989 0.32809 -0.00388 0.17768 -0.18379 9 3 H 1S 0.00449 0.01482 -0.00007 0.00223 -0.00015 10 4 C 1S 0.00167 -0.00233 -0.00179 -0.00145 0.00240 11 1PX 0.09736 -0.32519 0.00849 0.25134 -0.24091 12 1PY -0.00735 0.04730 -0.00168 -0.02735 0.02634 13 1PZ 0.10563 -0.32700 0.01065 0.27627 -0.26229 14 5 C 1S -0.00209 -0.00073 -0.00036 -0.00147 -0.00222 15 1PX 0.20267 0.24864 -0.00206 -0.24458 -0.24231 16 1PY -0.03391 -0.04950 0.00076 0.02942 0.02988 17 1PZ 0.22926 0.27170 -0.00243 -0.27319 -0.26807 18 6 C 1S 0.00131 -0.00049 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0.95770 9 3 H 1S 0.84424 10 4 C 1S 1.11421 11 1PX 1.00764 12 1PY 1.05429 13 1PZ 1.01904 14 5 C 1S 1.11449 15 1PX 0.99374 16 1PY 1.04313 17 1PZ 0.99892 18 6 C 1S 1.10790 19 1PX 1.00828 20 1PY 1.03888 21 1PZ 1.00231 22 7 C 1S 1.10906 23 1PX 1.02452 24 1PY 0.97111 25 1PZ 1.01748 26 8 H 1S 0.84635 27 9 H 1S 0.84865 28 10 H 1S 0.84924 29 11 C 1S 1.12377 30 1PX 1.09461 31 1PY 1.06266 32 1PZ 1.09394 33 12 H 1S 0.84090 34 13 H 1S 0.84238 35 14 C 1S 1.12461 36 1PX 1.03761 37 1PY 1.15296 38 1PZ 1.03422 39 15 H 1S 0.84301 40 16 H 1S 0.84178 41 17 O 1S 1.86942 42 1PX 1.57190 43 1PY 1.59312 44 1PZ 1.53419 45 18 O 1S 1.86953 46 1PX 1.55151 47 1PY 1.62404 48 1PZ 1.53171 49 19 S 1S 1.90101 50 1PX 0.79688 51 1PY 0.85340 52 1PZ 0.76958 53 1D 0 0.06588 54 1D+1 0.14435 55 1D-1 0.13698 56 1D+2 0.06527 57 1D-2 0.12212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.939048 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.954158 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.844237 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.195177 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150282 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157375 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842380 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.349388 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843013 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841785 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.568622 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576792 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.855457 Mulliken charges: 1 1 C 0.060952 2 C 0.045842 3 H 0.155763 4 C -0.195177 5 C -0.150282 6 C -0.157375 7 C -0.122166 8 H 0.153655 9 H 0.151348 10 H 0.150764 11 C -0.374984 12 H 0.159099 13 H 0.157620 14 C -0.349388 15 H 0.156987 16 H 0.158215 17 O -0.568622 18 O -0.576792 19 S 1.144543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060952 2 C 0.045842 4 C -0.039415 5 C 0.003373 6 C -0.006028 7 C 0.028599 11 C -0.058266 14 C -0.034186 17 O -0.568622 18 O -0.576792 19 S 1.144543 APT charges: 1 1 C 0.060952 2 C 0.045842 3 H 0.155763 4 C -0.195177 5 C -0.150282 6 C -0.157375 7 C -0.122166 8 H 0.153655 9 H 0.151348 10 H 0.150764 11 C -0.374984 12 H 0.159099 13 H 0.157620 14 C -0.349388 15 H 0.156987 16 H 0.158215 17 O -0.568622 18 O -0.576792 19 S 1.144543 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060952 2 C 0.045842 4 C -0.039415 5 C 0.003373 6 C -0.006028 7 C 0.028599 11 C -0.058266 14 C -0.034186 17 O -0.568622 18 O -0.576792 19 S 1.144543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0530 Y= 0.8423 Z= -0.3462 Tot= 1.3922 N-N= 3.270383780397D+02 E-N=-5.827087658681D+02 KE=-3.416344088202D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188838 -0.899455 2 O -1.119734 -0.875588 3 O -1.090491 -1.103850 4 O -1.013456 -1.021475 5 O -0.990741 -1.004165 6 O -0.903177 -0.910128 7 O -0.836600 -0.853449 8 O -0.767621 -0.773436 9 O -0.737151 -0.586229 10 O -0.720253 -0.732817 11 O -0.628630 -0.625178 12 O -0.606107 -0.578032 13 O -0.592474 -0.609938 14 O -0.561293 -0.382106 15 O -0.545649 -0.372391 16 O -0.541874 -0.361595 17 O -0.527694 -0.528167 18 O -0.524696 -0.497968 19 O -0.507596 -0.526199 20 O -0.493171 -0.492383 21 O -0.487288 -0.488951 22 O -0.448780 -0.444169 23 O -0.441591 -0.269023 24 O -0.440837 -0.265279 25 O -0.427028 -0.440969 26 O -0.400694 -0.421783 27 O -0.399169 -0.416796 28 O -0.353095 -0.240859 29 O -0.320004 -0.359341 30 V -0.029354 -0.311691 31 V -0.014825 -0.116574 32 V 0.015373 -0.078971 33 V 0.037404 -0.274233 34 V 0.038056 -0.270521 35 V 0.093559 -0.238308 36 V 0.111281 -0.001421 37 V 0.139323 -0.218830 38 V 0.142234 -0.214370 39 V 0.153121 -0.230538 40 V 0.167256 -0.199471 41 V 0.188473 -0.202567 42 V 0.196309 -0.206992 43 V 0.198619 -0.221784 44 V 0.211317 -0.207368 45 V 0.214184 -0.223412 46 V 0.216849 -0.235456 47 V 0.219284 -0.235839 48 V 0.222206 -0.249774 49 V 0.224469 -0.210622 50 V 0.226506 -0.222577 51 V 0.227689 -0.233070 52 V 0.237955 -0.238593 53 V 0.304133 -0.042812 54 V 0.312101 -0.115233 55 V 0.315456 -0.086391 56 V 0.326832 -0.092781 57 V 0.353170 -0.038632 Total kinetic energy from orbitals=-3.416344088202D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.877 -4.328 93.100 -49.896 11.136 61.117 This type of calculation cannot be archived. THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 3 minutes 48.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 17:22:27 2018.