Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11028. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Exo D A TS PM6 IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(4,11)) pm6 geom=connectivity integ ral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=4,102=11/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=4,102=11/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=4,102=11/23(-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 -1.54799 0.20124 0. C -2.70095 -0.21491 0.57578 C -3.68218 0.73361 1.09763 C -3.38186 2.15558 0.96521 C -2.13702 2.53798 0.308 C -1.25661 1.61252 -0.14168 H -5.51396 0.87065 2.24054 H -0.8087 -0.50785 -0.37296 H -2.92921 -1.27413 0.68716 C -4.89827 0.2953 1.55697 C -4.3104 3.10548 1.30282 H -1.93996 3.60556 0.20346 H -0.31975 1.89424 -0.61702 H -4.20126 4.14512 1.01677 S -6.25103 1.17189 -0.15257 O -5.72657 2.52705 -0.10216 O -7.52198 0.68887 0.28352 H -5.13454 2.93206 1.98519 H -5.15595 -0.75599 1.57681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= 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 -1.547988 0.201238 0.000000 2 6 0 -2.700953 -0.214906 0.575783 3 6 0 -3.682182 0.733607 1.097626 4 6 0 -3.381856 2.155577 0.965208 5 6 0 -2.137021 2.537977 0.307999 6 6 0 -1.256610 1.612517 -0.141683 7 1 0 -5.513961 0.870645 2.240541 8 1 0 -0.808699 -0.507846 -0.372964 9 1 0 -2.929208 -1.274135 0.687161 10 6 0 -4.898271 0.295298 1.556969 11 6 0 -4.310396 3.105481 1.302818 12 1 0 -1.939958 3.605557 0.203459 13 1 0 -0.319752 1.894243 -0.617024 14 1 0 -4.201257 4.145121 1.016772 15 16 0 -6.251029 1.171892 -0.152571 16 8 0 -5.726574 2.527054 -0.102155 17 8 0 -7.521979 0.688870 0.283515 18 1 0 -5.134541 2.932062 1.985186 19 1 0 -5.155953 -0.755995 1.576808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354264 0.000000 3 C 2.458248 1.461098 0.000000 4 C 2.848533 2.496892 1.459359 0.000000 5 C 2.429439 2.822781 2.503355 1.458687 0.000000 6 C 1.447993 2.437285 2.862127 2.456988 1.354184 7 H 4.604028 3.444249 2.163434 2.797033 4.233018 8 H 1.090161 2.136951 3.458431 3.937723 3.391930 9 H 2.134639 1.089253 2.183227 3.470609 3.911972 10 C 3.695591 2.459927 1.371854 2.471909 3.770151 11 C 4.214601 3.760832 2.462223 1.370578 2.456682 12 H 3.432845 3.913269 3.476058 2.182149 1.090637 13 H 2.180722 3.397266 3.948802 3.456622 2.138347 14 H 4.860851 4.631978 3.451725 2.152292 2.710413 15 S 4.804585 3.880303 2.890339 3.232525 4.359286 16 O 4.783350 4.139122 2.972451 2.602876 3.612926 17 O 6.000561 4.913708 3.925407 4.444834 5.693643 18 H 4.925619 4.220447 2.780344 2.171449 3.457367 19 H 4.052164 2.705892 2.149542 3.463918 4.644790 6 7 8 9 10 6 C 0.000000 7 H 4.934613 0.000000 8 H 2.179462 5.556090 0.000000 9 H 3.437634 3.700543 2.491510 0.000000 10 C 4.228733 1.085066 4.592851 2.664000 0.000000 11 C 3.693391 2.705991 5.303420 4.633330 2.882242 12 H 2.135017 4.939934 4.304892 5.002397 4.641274 13 H 1.087668 6.016082 2.463466 4.306829 5.314669 14 H 4.053029 3.734032 5.923759 5.576297 3.949529 15 S 5.013830 2.522103 5.699917 4.209833 2.349659 16 O 4.562731 2.876998 5.785279 4.785114 2.901640 17 O 6.347343 2.809827 6.850637 5.010974 2.942860 18 H 4.615530 2.111541 6.008889 4.923460 2.681738 19 H 4.875237 1.792950 4.770933 2.453229 1.082594 11 12 13 14 15 11 C 0.000000 12 H 2.660384 0.000000 13 H 4.591092 2.495367 0.000000 14 H 1.083783 2.462941 4.775125 0.000000 15 S 3.102093 4.963347 5.993126 3.795921 0.000000 16 O 2.077038 3.949054 5.468022 2.489323 1.453980 17 O 4.146475 6.298605 7.357715 4.848766 1.427864 18 H 1.083935 3.719342 5.570526 1.811176 2.985758 19 H 3.962453 5.590335 5.935107 5.024542 2.811884 16 17 18 19 16 O 0.000000 17 O 2.598296 0.000000 18 H 2.207154 3.691538 0.000000 19 H 3.731345 3.059137 3.710660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112462 0.6908279 0.5919314 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.925272621103 0.380285444523 0.000000000000 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 -5.104060711905 -0.406112747321 1.088072181971 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -6.958314795551 1.386317056161 2.074212536335 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -6.390780904966 4.073450925340 1.823978781270 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.038383674335 4.796082198556 0.582033759203 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.374647999955 3.047216251616 -0.267742067686 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -10.419875441522 1.645281345959 4.234008879502 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.528218878048 -0.959689120688 -0.704799817426 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 -5.535400150367 -2.407765469331 1.298546099200 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -9.256389958765 0.558033084582 2.942245007393 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -8.145467208395 5.868509337873 2.461969220994 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.665988573410 6.813516023502 0.384481789271 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.604242954552 3.579601236129 -1.166006377418 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -7.939224387978 7.833144214666 1.921420619586 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -11.812732102836 2.214555674313 -0.288317405820 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -10.821655783813 4.775440720006 -0.193044973105 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 O17 Shell 17 SP 6 bf 52 - 55 -14.214479531427 1.301776378154 0.535765704565 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 H18 Shell 18 S 6 bf 56 - 56 -9.702875552182 5.540794921634 3.751457862839 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -9.743338368140 -1.428622770838 2.979735284143 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3131728814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372774387961E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08058 -1.01844 -0.99241 Alpha occ. eigenvalues -- -0.90566 -0.84890 -0.77588 -0.74769 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61352 -0.59374 -0.56142 -0.54491 Alpha occ. eigenvalues -- -0.54018 -0.53150 -0.51862 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45779 -0.44370 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38037 -0.34389 -0.31283 Alpha virt. eigenvalues -- -0.03880 -0.01316 0.02280 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10090 0.13866 0.14013 0.15609 Alpha virt. eigenvalues -- 0.16551 0.17960 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21088 0.21237 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23448 0.27917 0.28858 Alpha virt. eigenvalues -- 0.29447 0.29982 0.33103 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08058 -1.01844 -0.99241 1 1 C 1S 0.00814 0.29032 -0.16803 0.37551 -0.14888 2 1PX -0.00531 -0.08267 0.03738 -0.01597 0.09560 3 1PY 0.00229 0.06400 -0.03372 0.06205 0.10139 4 1PZ 0.00229 0.04143 -0.01943 0.00852 -0.04709 5 2 C 1S 0.02040 0.31345 -0.15246 0.15303 -0.36897 6 1PX -0.01009 0.00930 -0.02578 0.16204 0.04618 7 1PY 0.00876 0.11232 -0.04618 0.01506 -0.01340 8 1PZ 0.00327 -0.00475 0.01081 -0.07969 -0.02225 9 3 C 1S 0.06740 0.38689 -0.10622 -0.27090 -0.31986 10 1PX -0.02932 0.04235 -0.05036 0.15112 0.04389 11 1PY 0.00787 0.04438 0.00584 -0.07188 0.19086 12 1PZ -0.00164 -0.03434 0.01767 -0.06427 -0.00614 13 4 C 1S 0.04699 0.38662 -0.09398 -0.29622 0.27738 14 1PX -0.02074 0.01401 -0.05373 0.17130 0.05056 15 1PY -0.01160 -0.05881 0.02788 -0.02845 0.20615 16 1PZ 0.00198 -0.02346 0.01599 -0.07355 -0.03550 17 5 C 1S 0.01233 0.31327 -0.14650 0.12574 0.39197 18 1PX -0.00714 -0.03502 -0.00819 0.14050 -0.02505 19 1PY -0.00487 -0.10195 0.05340 -0.09066 0.00506 20 1PZ 0.00258 0.01687 0.00182 -0.06993 0.01298 21 6 C 1S 0.00691 0.28441 -0.16352 0.35597 0.19459 22 1PX -0.00475 -0.10050 0.04692 -0.03775 -0.05237 23 1PY -0.00079 -0.01985 0.01455 -0.06052 0.13275 24 1PZ 0.00206 0.05061 -0.02436 0.01930 0.02720 25 7 H 1S 0.05514 0.06383 -0.00563 -0.13606 -0.09488 26 8 H 1S 0.00148 0.08374 -0.05258 0.14490 -0.06084 27 9 H 1S 0.00776 0.09557 -0.04695 0.04020 -0.16974 28 10 C 1S 0.09235 0.17710 -0.02945 -0.29948 -0.30793 29 1PX -0.01507 0.09342 -0.01920 -0.07317 -0.10424 30 1PY 0.02789 0.04501 0.00925 -0.06398 0.01426 31 1PZ -0.02717 -0.03524 0.00461 0.01834 0.03989 32 11 C 1S 0.03902 0.20253 0.00417 -0.35201 0.29776 33 1PX -0.00705 0.05691 -0.03674 -0.04908 0.08984 34 1PY -0.02376 -0.08026 0.00045 0.08842 -0.01646 35 1PZ -0.00397 -0.02790 -0.00591 0.00474 -0.03659 36 12 H 1S 0.00348 0.09742 -0.04405 0.02714 0.18070 37 13 H 1S 0.00115 0.08084 -0.05040 0.13529 0.07830 38 14 H 1S 0.00918 0.06776 0.00090 -0.12347 0.14047 39 15 S 1S 0.62411 -0.03470 0.04131 0.03669 -0.00786 40 1PX -0.15334 0.15566 0.28699 -0.00745 -0.03906 41 1PY 0.12456 0.09559 0.32014 0.08974 0.01909 42 1PZ 0.11737 -0.01001 -0.05753 -0.04698 -0.01495 43 1D 0 -0.05506 0.00332 -0.01128 -0.01130 -0.00326 44 1D+1 -0.02964 0.01633 0.02715 -0.00319 -0.00484 45 1D-1 -0.01111 0.00666 0.01366 0.00007 0.00207 46 1D+2 0.00545 -0.02482 -0.07260 -0.01774 0.00299 47 1D-2 0.07481 -0.00616 0.00816 0.01073 0.00620 48 16 O 1S 0.40291 0.17266 0.59208 0.15128 0.03331 49 1PX -0.10517 0.01913 -0.04833 -0.06495 0.01669 50 1PY -0.21444 -0.04589 -0.17578 -0.05215 0.01448 51 1PZ 0.01624 0.01602 -0.00730 -0.04669 0.01553 52 17 O 1S 0.47668 -0.24418 -0.49679 -0.03444 0.04951 53 1PX 0.23624 -0.07415 -0.13648 -0.01029 0.00386 54 1PY 0.11716 -0.02570 -0.02515 0.01212 0.00985 55 1PZ -0.06829 0.03243 0.05101 -0.00946 -0.00912 56 18 H 1S 0.03050 0.07834 0.01716 -0.15479 0.09020 57 19 H 1S 0.03367 0.05443 -0.01884 -0.10066 -0.13832 6 7 8 9 10 O O O O O Eigenvalues -- -0.90566 -0.84890 -0.77588 -0.74769 -0.71678 1 1 C 1S 0.30822 0.26567 0.10567 0.14525 -0.19188 2 1PX -0.08548 0.18382 0.14754 0.00132 -0.05216 3 1PY -0.16065 0.08754 0.17027 -0.11663 0.12768 4 1PZ 0.04251 -0.09419 -0.07206 -0.00366 0.02525 5 2 C 1S 0.26828 -0.20914 -0.29716 -0.04842 0.12736 6 1PX 0.17810 0.11891 0.02565 0.16409 -0.19351 7 1PY -0.03346 -0.05221 0.20077 -0.04625 0.03836 8 1PZ -0.08750 -0.06511 -0.00817 -0.09054 0.09397 9 3 C 1S -0.15316 -0.16647 0.20016 -0.16262 0.13026 10 1PX 0.14885 -0.23834 0.02305 -0.05174 0.10693 11 1PY 0.04244 -0.03104 0.31812 0.09706 -0.10798 12 1PZ -0.06093 0.10575 0.00152 0.00071 -0.07645 13 4 C 1S 0.10512 -0.20162 0.22720 0.13961 -0.15595 14 1PX -0.14447 -0.18321 -0.10327 0.08927 -0.12492 15 1PY 0.13545 0.11236 -0.28259 0.08315 -0.06014 16 1PZ 0.06299 0.08346 0.06114 -0.03749 0.06839 17 5 C 1S -0.29638 -0.17194 -0.28253 0.08115 -0.10918 18 1PX -0.14318 0.15742 -0.06831 -0.15514 0.19444 19 1PY 0.04997 -0.02308 -0.18795 0.05891 -0.06532 20 1PZ 0.07047 -0.08490 0.03769 0.08270 -0.10102 21 6 C 1S -0.25328 0.30976 0.09783 -0.16764 0.18885 22 1PX 0.03516 0.12684 0.06217 -0.05778 0.07495 23 1PY -0.20857 -0.13687 -0.22856 -0.06887 0.10507 24 1PZ -0.01930 -0.06666 -0.03098 0.02950 -0.03904 25 7 H 1S -0.12878 0.21037 -0.07590 0.10787 -0.17723 26 8 H 1S 0.15556 0.17751 0.05650 0.11258 -0.16640 27 9 H 1S 0.11187 -0.08053 -0.25495 -0.02124 0.06556 28 10 C 1S -0.32726 0.32725 -0.16772 0.10095 -0.24101 29 1PX -0.03953 -0.09159 0.07819 -0.16421 0.11454 30 1PY 0.00040 0.01055 0.15469 0.00896 0.03075 31 1PZ 0.01144 0.05290 -0.03180 0.01548 -0.11697 32 11 C 1S 0.37831 0.26291 -0.15401 -0.11609 0.20970 33 1PX 0.01652 -0.09882 0.03107 0.14306 -0.11443 34 1PY 0.00061 0.04042 -0.18320 -0.06397 0.09305 35 1PZ -0.00077 0.05381 0.00323 -0.01961 0.09796 36 12 H 1S -0.12271 -0.06707 -0.24893 0.04967 -0.06185 37 13 H 1S -0.12184 0.19843 0.04961 -0.12414 0.15286 38 14 H 1S 0.17372 0.12864 -0.17571 -0.08321 0.13072 39 15 S 1S -0.03713 0.01413 0.00820 0.41418 0.31667 40 1PX -0.04393 0.04522 -0.00491 0.07478 0.00698 41 1PY 0.01860 -0.04692 0.01634 -0.03748 -0.00529 42 1PZ -0.01782 0.06673 -0.02188 0.00009 -0.04341 43 1D 0 -0.00341 0.01118 -0.00360 0.00860 -0.00013 44 1D+1 -0.00510 0.00716 -0.00102 0.00660 0.00163 45 1D-1 0.00400 0.00231 0.00041 -0.00335 0.00608 46 1D+2 0.00530 0.00478 0.00182 -0.00834 0.00242 47 1D-2 0.00600 -0.00886 0.00419 -0.00765 -0.00220 48 16 O 1S 0.05044 -0.04611 -0.03694 -0.41166 -0.30313 49 1PX 0.03131 0.04680 -0.00929 -0.08630 -0.05587 50 1PY 0.03602 0.02007 -0.03605 -0.24672 -0.16189 51 1PZ 0.03231 0.06669 -0.02046 -0.03974 0.01666 52 17 O 1S 0.06759 -0.04534 0.00955 -0.41234 -0.29613 53 1PX -0.00663 0.01563 -0.00510 0.19178 0.15632 54 1PY 0.00845 -0.01254 0.00733 0.05171 0.06852 55 1PZ -0.00954 0.02527 -0.01155 -0.04642 -0.07741 56 18 H 1S 0.16108 0.18873 -0.07490 -0.11639 0.17118 57 19 H 1S -0.14467 0.15789 -0.17705 0.06746 -0.15047 11 12 13 14 15 O O O O O Eigenvalues -- -0.63685 -0.61352 -0.59374 -0.56142 -0.54491 1 1 C 1S 0.03265 -0.03112 0.18268 0.00421 -0.02843 2 1PX 0.27515 -0.12687 0.11008 0.00961 0.16850 3 1PY -0.18967 -0.27662 -0.12776 0.00347 -0.10029 4 1PZ -0.14158 0.06503 -0.05653 -0.09725 -0.02866 5 2 C 1S 0.00757 0.07970 -0.17719 -0.00421 0.00147 6 1PX -0.12522 0.20481 0.06582 -0.09697 -0.06499 7 1PY -0.25015 -0.18291 0.20864 0.02359 -0.07572 8 1PZ 0.05739 -0.09879 -0.03369 -0.08245 0.11007 9 3 C 1S 0.10298 -0.02737 0.21077 0.00367 0.03501 10 1PX -0.15018 -0.07593 -0.14923 -0.06061 0.17187 11 1PY -0.07308 0.27010 -0.03604 -0.01854 0.08712 12 1PZ 0.06404 0.05656 0.06068 -0.23544 0.05492 13 4 C 1S 0.09593 -0.01552 -0.21240 -0.01710 0.06752 14 1PX -0.11861 -0.18824 0.11583 -0.07685 0.13990 15 1PY 0.14138 -0.20256 -0.13187 -0.00394 -0.14833 16 1PZ 0.05581 0.10829 -0.04909 -0.23939 0.02340 17 5 C 1S 0.00201 0.07564 0.17456 0.00554 0.01392 18 1PX -0.00484 0.25127 0.03354 -0.08455 -0.05692 19 1PY 0.27967 0.06219 0.22383 0.04669 0.00790 20 1PZ 0.00073 -0.12405 -0.01627 -0.08621 0.08588 21 6 C 1S 0.04187 -0.02306 -0.19246 -0.01153 -0.01712 22 1PX 0.32493 -0.00236 -0.13970 0.00306 0.13999 23 1PY 0.04247 0.31657 -0.03667 -0.02907 0.02819 24 1PZ -0.16632 0.00454 0.07108 -0.09380 -0.02196 25 7 H 1S -0.18727 0.13681 -0.10480 -0.11319 0.08594 26 8 H 1S 0.25356 0.03097 0.21568 0.02951 0.12387 27 9 H 1S 0.17879 0.11331 -0.24415 -0.01009 0.07231 28 10 C 1S -0.07092 -0.06154 -0.02583 -0.06318 -0.01132 29 1PX 0.25873 -0.06948 0.28158 -0.06731 -0.08982 30 1PY 0.00769 0.30588 0.17545 -0.00298 -0.04035 31 1PZ -0.12401 0.06833 -0.11842 -0.26217 0.15585 32 11 C 1S -0.05899 -0.05718 0.02324 -0.05259 -0.03544 33 1PX 0.23432 -0.18026 -0.20864 -0.08215 -0.12954 34 1PY -0.11894 -0.26790 0.27707 -0.01641 0.03410 35 1PZ -0.09859 0.13147 0.08007 -0.24793 0.06089 36 12 H 1S 0.17835 0.10808 0.25049 0.03090 -0.00017 37 13 H 1S 0.25661 0.03839 -0.20739 0.01936 0.09022 38 14 H 1S -0.06891 -0.22922 0.17237 0.00512 -0.01023 39 15 S 1S 0.00356 -0.03352 0.02015 0.07746 -0.01217 40 1PX -0.01561 0.05025 -0.02917 0.20583 -0.31439 41 1PY 0.03582 0.00316 0.01820 -0.30836 -0.12426 42 1PZ -0.10649 0.12524 -0.02449 0.27340 0.02365 43 1D 0 -0.01297 0.00985 -0.00219 0.01957 0.00893 44 1D+1 -0.00109 0.00386 0.00298 -0.01031 -0.02039 45 1D-1 -0.00619 0.01342 0.00594 0.00220 -0.00252 46 1D+2 -0.00131 0.00339 0.00631 0.03320 0.04826 47 1D-2 0.00734 0.00049 -0.00743 0.03788 -0.02835 48 16 O 1S -0.01699 -0.02838 -0.01975 0.12529 0.22164 49 1PX -0.02626 0.04997 -0.03847 0.42066 -0.07956 50 1PY -0.04983 -0.03397 0.02365 0.09010 0.47077 51 1PZ -0.11515 0.14723 0.01715 0.27912 0.06370 52 17 O 1S 0.03605 0.03210 -0.02096 -0.06404 -0.31566 53 1PX -0.04664 -0.01053 0.00265 0.27907 0.38464 54 1PY 0.00605 -0.00718 0.03694 -0.20113 0.17811 55 1PZ -0.05930 0.09083 -0.04086 0.17331 -0.19123 56 18 H 1S -0.18783 0.15699 0.12317 -0.08747 0.08463 57 19 H 1S -0.07757 -0.20234 -0.17717 -0.01967 0.04161 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53150 -0.51862 -0.51310 -0.49681 1 1 C 1S -0.02337 0.02693 0.03769 -0.05878 0.00802 2 1PX 0.20354 -0.22849 -0.12268 -0.10166 0.11263 3 1PY 0.01499 0.07463 0.17670 -0.02849 0.30336 4 1PZ -0.07587 0.13366 0.05228 0.03705 0.10521 5 2 C 1S 0.02199 0.06663 0.00111 0.05271 0.06194 6 1PX -0.19095 0.11482 0.05743 0.08170 -0.08307 7 1PY -0.00789 0.43541 -0.00553 -0.11327 -0.10037 8 1PZ 0.12541 -0.02569 -0.03875 -0.04610 0.21013 9 3 C 1S 0.02193 0.05036 -0.03272 0.02934 -0.03617 10 1PX 0.19975 0.19965 -0.21616 -0.09609 0.00943 11 1PY -0.03142 -0.01123 -0.16555 0.11210 -0.15920 12 1PZ -0.06464 -0.05149 0.09510 0.05444 0.16829 13 4 C 1S 0.02529 -0.03887 -0.03183 -0.00672 -0.05854 14 1PX 0.20711 -0.13883 -0.14202 0.08170 0.13446 15 1PY -0.06173 0.03745 0.26094 -0.05160 0.17120 16 1PZ -0.04441 0.09126 0.04471 -0.11518 0.11281 17 5 C 1S 0.02212 -0.06569 -0.00337 -0.07175 0.04169 18 1PX -0.16006 0.05958 0.04473 -0.07644 -0.06091 19 1PY 0.09040 0.44772 -0.00638 -0.10642 0.13156 20 1PZ 0.11904 -0.02116 -0.03996 -0.00667 0.19128 21 6 C 1S -0.02300 -0.03171 0.03744 0.05233 0.02151 22 1PX 0.17149 0.28868 -0.16335 0.09449 0.01686 23 1PY -0.10707 -0.03472 -0.10606 0.05676 -0.30625 24 1PZ -0.05839 -0.13640 0.06930 -0.07934 0.14967 25 7 H 1S 0.08127 0.12175 -0.09459 0.22134 0.17230 26 8 H 1S 0.10281 -0.16867 -0.14374 -0.08184 -0.11743 27 9 H 1S 0.05607 -0.28764 -0.01057 0.08335 0.13058 28 10 C 1S -0.04935 0.01749 0.00555 0.03641 -0.03573 29 1PX -0.14357 -0.15064 0.23131 -0.02175 0.04194 30 1PY 0.00234 0.00548 0.08202 0.42865 0.35504 31 1PZ 0.06629 0.12171 -0.08443 0.12037 0.14608 32 11 C 1S -0.02908 -0.02077 -0.01269 -0.02966 -0.03304 33 1PX -0.12145 0.11872 0.16010 0.17491 -0.02579 34 1PY 0.07096 -0.04006 -0.19350 0.42933 -0.11921 35 1PZ 0.10532 -0.05695 -0.09975 -0.26508 0.13851 36 12 H 1S 0.04854 0.29752 -0.00159 -0.11609 0.09887 37 13 H 1S 0.09394 0.19816 -0.12688 0.12674 -0.08611 38 14 H 1S 0.00406 -0.01017 -0.11677 0.35514 -0.13448 39 15 S 1S -0.08464 -0.01282 -0.09971 -0.00948 0.04055 40 1PX 0.06084 -0.02727 -0.21438 -0.00946 0.10201 41 1PY 0.22019 -0.00723 0.14107 0.03360 -0.15822 42 1PZ 0.34505 0.01238 0.26319 0.04930 -0.03985 43 1D 0 0.02524 0.00339 0.01997 0.01327 -0.00744 44 1D+1 -0.00748 -0.00590 -0.02290 -0.00841 0.00145 45 1D-1 0.03562 -0.00641 0.02976 -0.00827 -0.01527 46 1D+2 -0.04104 0.00032 0.02531 0.00628 -0.00612 47 1D-2 -0.03928 -0.00127 -0.06338 -0.01600 0.05728 48 16 O 1S -0.16398 0.02506 0.01458 -0.00397 0.05783 49 1PX -0.19842 -0.01116 -0.20889 -0.02466 0.17610 50 1PY -0.20082 0.03686 0.17291 0.03477 -0.02613 51 1PZ 0.33196 -0.03067 0.28026 -0.05387 -0.05882 52 17 O 1S 0.08809 -0.02423 -0.14024 -0.00531 0.01095 53 1PX -0.13263 0.03732 0.13269 0.00400 0.10345 54 1PY 0.13616 0.01148 0.36542 0.06545 -0.26191 55 1PZ 0.40500 0.00911 0.15478 0.07363 -0.04523 56 18 H 1S 0.11042 -0.09498 -0.11397 -0.27061 0.09124 57 19 H 1S -0.00210 0.02406 -0.09911 -0.26710 -0.26898 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45779 -0.44370 -0.43620 -0.42763 1 1 C 1S 0.00770 -0.02964 0.00487 0.01691 -0.00622 2 1PX 0.10792 -0.27347 -0.08985 0.02525 -0.01676 3 1PY -0.15899 0.03988 0.02177 0.30214 -0.04355 4 1PZ 0.29483 0.12302 -0.25737 0.06163 0.02580 5 2 C 1S -0.04257 -0.00914 0.00407 -0.02363 0.00199 6 1PX 0.21454 0.27120 -0.14813 0.06158 0.02137 7 1PY 0.06255 -0.09351 -0.01135 -0.31830 0.04203 8 1PZ 0.22197 -0.18799 -0.20579 0.01893 -0.00898 9 3 C 1S 0.03791 -0.05384 0.01220 0.00546 -0.01500 10 1PX 0.07133 -0.27063 -0.02483 -0.03338 -0.02918 11 1PY 0.00986 0.07288 0.01596 0.36162 -0.06499 12 1PZ 0.21217 0.05700 -0.09303 0.02031 -0.01193 13 4 C 1S 0.01853 0.06403 0.00560 0.01661 -0.00821 14 1PX 0.05919 0.29421 -0.00160 -0.14379 0.08606 15 1PY 0.00125 -0.02040 0.00611 -0.33083 0.04529 16 1PZ 0.28384 -0.05591 0.14429 0.07574 -0.03833 17 5 C 1S -0.03160 0.00256 -0.00446 -0.01518 0.01770 18 1PX 0.24020 -0.26183 0.01341 0.13243 -0.06626 19 1PY -0.11451 0.01784 0.01550 0.26991 -0.04059 20 1PZ 0.21756 0.21423 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0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845517 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852239 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801903 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638733 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633087 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852426 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823325 Mulliken charges: 1 1 C -0.055106 2 C -0.259793 3 C 0.204494 4 C -0.142661 5 C -0.069742 6 C -0.221171 7 H 0.178555 8 H 0.141267 9 H 0.160582 10 C -0.543448 11 C -0.089062 12 H 0.143315 13 H 0.154483 14 H 0.147761 15 S 1.198097 16 O -0.638733 17 O -0.633087 18 H 0.147574 19 H 0.176675 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086161 2 C -0.099211 3 C 0.204494 4 C -0.142661 5 C 0.073573 6 C -0.066688 10 C -0.188218 11 C 0.206273 15 S 1.198097 16 O -0.638733 17 O -0.633087 APT charges: 1 1 C -0.055106 2 C -0.259793 3 C 0.204494 4 C -0.142661 5 C -0.069742 6 C -0.221171 7 H 0.178555 8 H 0.141267 9 H 0.160582 10 C -0.543448 11 C -0.089062 12 H 0.143315 13 H 0.154483 14 H 0.147761 15 S 1.198097 16 O -0.638733 17 O -0.633087 18 H 0.147574 19 H 0.176675 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086161 2 C -0.099211 3 C 0.204494 4 C -0.142661 5 C 0.073573 6 C -0.066688 10 C -0.188218 11 C 0.206273 15 S 1.198097 16 O -0.638733 17 O -0.633087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8182 Y= 0.5595 Z= -0.3811 Tot= 2.8983 N-N= 3.373131728814D+02 E-N=-6.031434002466D+02 KE=-3.430463720524D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168745 -0.903595 2 O -1.101669 -1.079785 3 O -1.080576 -0.893133 4 O -1.018437 -1.014053 5 O -0.992411 -1.003325 6 O -0.905663 -0.908843 7 O -0.848895 -0.859800 8 O -0.775884 -0.777235 9 O -0.747687 -0.660343 10 O -0.716785 -0.679480 11 O -0.636847 -0.621374 12 O -0.613522 -0.578991 13 O -0.593740 -0.609626 14 O -0.561425 -0.453635 15 O -0.544906 -0.420620 16 O -0.540182 -0.425861 17 O -0.531505 -0.525533 18 O -0.518622 -0.427137 19 O -0.513100 -0.530772 20 O -0.496813 -0.469558 21 O -0.481657 -0.445765 22 O -0.457795 -0.442617 23 O -0.443698 -0.332546 24 O -0.436204 -0.436592 25 O -0.427629 -0.277596 26 O -0.401399 -0.384054 27 O -0.380373 -0.366192 28 O -0.343888 -0.288658 29 O -0.312825 -0.335600 30 V -0.038797 -0.289069 31 V -0.013157 -0.177902 32 V 0.022803 -0.163405 33 V 0.030637 -0.239109 34 V 0.040736 -0.195753 35 V 0.088668 -0.205683 36 V 0.100900 -0.069085 37 V 0.138658 -0.214486 38 V 0.140130 -0.210248 39 V 0.156086 -0.225780 40 V 0.165506 -0.197085 41 V 0.179596 -0.216250 42 V 0.185512 -0.207814 43 V 0.189871 -0.214373 44 V 0.203161 -0.217382 45 V 0.205691 -0.239015 46 V 0.209849 -0.244616 47 V 0.210880 -0.255831 48 V 0.212374 -0.238430 49 V 0.219708 -0.221969 50 V 0.221243 -0.212572 51 V 0.222700 -0.224488 52 V 0.234476 -0.256057 53 V 0.279174 -0.063800 54 V 0.288582 -0.119635 55 V 0.294473 -0.095728 56 V 0.299819 -0.102746 57 V 0.331027 -0.035805 Total kinetic energy from orbitals=-3.430463720524D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.261 14.944 106.607 -18.811 -1.832 37.930 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003445 -0.000003500 0.000002097 2 6 0.000004633 -0.000002170 -0.000005282 3 6 -0.000025287 -0.000004043 -0.000005637 4 6 -0.000009466 0.000023571 0.000016211 5 6 0.000003306 -0.000002187 -0.000004427 6 6 -0.000001558 0.000004481 0.000000280 7 1 -0.000007061 -0.000002166 -0.000014239 8 1 0.000000170 -0.000000126 -0.000000052 9 1 -0.000000112 -0.000000093 0.000000198 10 6 0.000009272 0.000009841 -0.000003489 11 6 -0.000001159 -0.000001425 -0.000002262 12 1 0.000000199 0.000000162 0.000000085 13 1 0.000000099 0.000000092 0.000000306 14 1 0.000006131 -0.000004230 -0.000005738 15 16 0.000019163 -0.000000860 0.000030304 16 8 0.000001959 -0.000027352 0.000006176 17 8 0.000007063 -0.000000223 -0.000000319 18 1 0.000006583 -0.000000831 -0.000000262 19 1 -0.000010489 0.000011059 -0.000013949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030304 RMS 0.000009256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 4 11 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2694 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 2.766951 -1.136747 -0.432400 2 6 0 1.612702 -1.553182 0.143937 3 6 0 0.632582 -0.604318 0.661443 4 6 0 0.931461 0.813184 0.528795 5 6 0 2.174767 1.198339 -0.124438 6 6 0 3.057625 0.272772 -0.573782 7 1 0 -1.197318 -0.471571 1.810992 8 1 0 3.505712 -1.846823 -0.804680 9 1 0 1.385133 -2.612438 0.255578 10 6 0 -0.594272 -1.039873 1.109635 11 6 0 -0.012185 1.760751 0.854166 12 1 0 2.371955 2.265867 -0.228614 13 1 0 3.994588 0.556345 -1.047652 14 1 0 0.092734 2.798631 0.558574 15 16 0 -1.930312 -0.169223 -0.579605 16 8 0 -1.399546 1.190775 -0.522671 17 8 0 -3.206358 -0.647533 -0.148547 18 1 0 -0.818702 1.590781 1.559440 19 1 0 -0.848957 -2.092084 1.130011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355682 0.000000 3 C 2.456726 1.459038 0.000000 4 C 2.845197 2.492368 1.454729 0.000000 5 C 2.428610 2.821136 2.499103 1.456319 0.000000 6 C 1.446106 2.436602 2.859353 2.455258 1.355737 7 H 4.603335 3.441681 2.165091 2.797557 4.231482 8 H 1.090215 2.137659 3.456619 3.934535 3.392220 9 H 2.135509 1.089162 2.182569 3.466317 3.910237 10 C 3.699335 2.463087 1.376865 2.469628 3.768303 11 C 4.215962 3.758569 2.458946 1.376306 2.461043 12 H 3.431520 3.911572 3.472115 2.181508 1.090574 13 H 2.179951 3.397553 3.946039 3.454547 2.139212 14 H 4.860109 4.628229 3.447039 2.155539 2.713355 15 S 4.798129 3.871925 2.880613 3.222331 4.350755 16 O 4.773385 4.128839 2.958720 2.584908 3.596437 17 O 6.000027 4.912137 3.923698 4.440049 5.688965 18 H 4.925824 4.218991 2.780483 2.174847 3.456923 19 H 4.053219 2.706016 2.151270 3.460048 4.641490 6 7 8 9 10 6 C 0.000000 7 H 4.934139 0.000000 8 H 2.178710 5.554418 0.000000 9 H 3.436496 3.697524 2.491419 0.000000 10 C 4.230045 1.085603 4.596264 2.668412 0.000000 11 C 3.698222 2.702465 5.304900 4.629858 2.871861 12 H 2.135816 4.938954 4.304820 5.000612 4.638678 13 H 1.087597 6.015342 2.464396 4.306837 5.315961 14 H 4.056201 3.731890 5.923438 5.571514 3.938243 15 S 5.007485 2.518660 5.693449 4.202262 2.323051 16 O 4.551012 2.872329 5.776512 4.777503 2.879007 17 O 6.345492 2.811938 6.849868 5.010585 2.925738 18 H 4.616676 2.111853 6.008889 4.921788 2.678252 19 H 4.874098 1.791970 4.771407 2.454905 1.082787 11 12 13 14 15 11 C 0.000000 12 H 2.666773 0.000000 13 H 4.595839 2.495241 0.000000 14 H 1.084241 2.469483 4.778312 0.000000 15 S 3.075664 4.956042 5.987483 3.767801 0.000000 16 O 2.036006 3.932748 5.456628 2.445647 1.461009 17 O 4.124076 6.293797 7.356041 4.822870 1.429296 18 H 1.084791 3.719297 5.570884 1.814208 2.984762 19 H 3.952293 5.586759 5.934334 5.013224 2.790970 16 17 18 19 16 O 0.000000 17 O 2.604595 0.000000 18 H 2.198311 3.691635 0.000000 19 H 3.716406 3.046109 3.707940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252514 0.6934704 0.5933408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6665836084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 8.153290 -2.530443 -0.818135 Rot= 1.000000 0.000041 0.000020 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392532010380E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156677 0.000278231 0.000024730 2 6 -0.000262949 0.000148902 0.000255103 3 6 0.000421772 0.000338070 -0.000534537 4 6 0.000229154 -0.000728886 -0.000485747 5 6 -0.000478670 -0.000004432 0.000207897 6 6 0.000013874 -0.000249146 0.000088235 7 1 0.000110317 -0.000118683 0.000029027 8 1 -0.000005085 0.000003171 0.000008746 9 1 -0.000004076 0.000008881 0.000010274 10 6 -0.001695161 0.000544915 -0.001642970 11 6 -0.002613458 -0.000549060 -0.001920664 12 1 -0.000025506 -0.000005529 0.000006101 13 1 -0.000005772 0.000011966 0.000018663 14 1 -0.000147694 -0.000078825 -0.000179937 15 16 0.001737616 -0.001079538 0.001890841 16 8 0.002297195 0.001013932 0.002088559 17 8 0.000135436 0.000378152 0.000183479 18 1 0.000193721 0.000056861 0.000053090 19 1 -0.000057391 0.000031018 -0.000100891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613458 RMS 0.000810661 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 = 0.000003615 at pt 43 Maximum DWI gradient std dev = 0.070058688 at pt 42 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 0.26931 # 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 2.767518 -1.135327 -0.431994 2 6 0 1.611615 -1.552044 0.145370 3 6 0 0.633671 -0.602586 0.658254 4 6 0 0.931156 0.809456 0.525648 5 6 0 2.172113 1.197859 -0.123265 6 6 0 3.057481 0.271781 -0.572985 7 1 0 -1.193090 -0.475517 1.817306 8 1 0 3.505212 -1.846789 -0.803914 9 1 0 1.384637 -2.611341 0.256741 10 6 0 -0.605239 -1.035282 1.096012 11 6 0 -0.029537 1.755176 0.838539 12 1 0 2.369656 2.265230 -0.227526 13 1 0 3.994157 0.557557 -1.045937 14 1 0 0.074961 2.791843 0.536744 15 16 0 -1.924870 -0.171554 -0.574056 16 8 0 -1.386639 1.195218 -0.510248 17 8 0 -3.205759 -0.645501 -0.147460 18 1 0 -0.815018 1.590270 1.569274 19 1 0 -0.855030 -2.088833 1.118884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357614 0.000000 3 C 2.454742 1.456329 0.000000 4 C 2.841036 2.486829 1.449119 0.000000 5 C 2.427669 2.819271 2.493829 1.453245 0.000000 6 C 1.443576 2.435755 2.855753 2.453028 1.357845 7 H 4.602295 3.438117 2.167165 2.798564 4.229728 8 H 1.090273 2.138627 3.454233 3.930539 3.392686 9 H 2.136664 1.089051 2.181802 3.461186 3.908264 10 C 3.704093 2.466820 1.383385 2.467567 3.766595 11 C 4.218149 3.756537 2.455889 1.383914 2.466361 12 H 3.429853 3.909637 3.467365 2.180787 1.090493 13 H 2.178859 3.397961 3.942470 3.451856 2.140363 14 H 4.859113 4.624265 3.442248 2.159409 2.715593 15 S 4.792447 3.863942 2.872369 3.213816 4.343244 16 O 4.763884 4.119079 2.946039 2.567892 3.579732 17 O 6.000077 4.910668 3.923294 4.436671 5.685074 18 H 4.926309 4.217841 2.781596 2.178979 3.455666 19 H 4.054288 2.705588 2.153448 3.455788 4.637766 6 7 8 9 10 6 C 0.000000 7 H 4.933488 0.000000 8 H 2.177644 5.552047 0.000000 9 H 3.435003 3.693478 2.491258 0.000000 10 C 4.231960 1.085896 4.600443 2.673564 0.000000 11 C 3.704395 2.699599 5.307189 4.626538 2.860836 12 H 2.136886 4.938238 4.304697 4.998572 4.636284 13 H 1.087526 6.014395 2.465466 4.306795 5.317850 14 H 4.059265 3.731412 5.922912 5.566691 3.927128 15 S 5.002036 2.519227 5.687270 4.194714 2.297081 16 O 4.539480 2.871642 5.768038 4.770549 2.857585 17 O 6.344341 2.817807 6.849172 5.009954 2.908755 18 H 4.617785 2.114696 6.009142 4.920850 2.676099 19 H 4.872644 1.790213 4.771525 2.456097 1.082999 11 12 13 14 15 11 C 0.000000 12 H 2.674468 0.000000 13 H 4.601702 2.494985 0.000000 14 H 1.084748 2.475289 4.780901 0.000000 15 S 3.049590 4.949843 5.982404 3.743650 0.000000 16 O 1.993616 3.915943 5.444864 2.404511 1.470316 17 O 4.101687 6.289994 7.354822 4.800687 1.430835 18 H 1.085425 3.718361 5.570816 1.817129 2.988253 19 H 3.941629 5.582946 5.933333 5.002475 2.772465 16 17 18 19 16 O 0.000000 17 O 2.613247 0.000000 18 H 2.192539 3.696146 0.000000 19 H 3.704277 3.035253 3.706784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384413 0.6958675 0.5945974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9845483177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= -0.000207 -0.000074 -0.000127 Rot= 1.000000 0.000030 0.000005 -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) = -0.464761280824E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316322 0.000586986 0.000061967 2 6 -0.000518295 0.000380859 0.000574341 3 6 0.000799927 0.000666944 -0.001176500 4 6 0.000320070 -0.001527182 -0.001143822 5 6 -0.001003585 -0.000077277 0.000501853 6 6 0.000019138 -0.000515341 0.000222818 7 1 0.000218473 -0.000199434 0.000138873 8 1 -0.000016370 0.000003435 0.000016166 9 1 -0.000012415 0.000025788 0.000025968 10 6 -0.003903421 0.001441658 -0.004134665 11 6 -0.006162218 -0.001621783 -0.004921656 12 1 -0.000059860 -0.000016199 0.000024503 13 1 -0.000012256 0.000030854 0.000040004 14 1 -0.000425650 -0.000160592 -0.000503594 15 16 0.004330604 -0.002419073 0.004576196 16 8 0.005706082 0.002443473 0.005299009 17 8 0.000241786 0.000818974 0.000462061 18 1 0.000297523 0.000065275 0.000184369 19 1 -0.000135857 0.000072635 -0.000247893 ------------------------------------------------------------------- Cartesian Forces: Max 0.006162218 RMS 0.001973993 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 = 0.000005226 at pt 68 Maximum DWI gradient std dev = 0.038615813 at pt 20 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.53856 # 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 2.768287 -1.133747 -0.431749 2 6 0 1.610417 -1.550867 0.146952 3 6 0 0.635445 -0.600752 0.654958 4 6 0 0.931492 0.805354 0.522409 5 6 0 2.169464 1.197423 -0.121825 6 6 0 3.057474 0.270465 -0.572281 7 1 0 -1.187330 -0.480305 1.825263 8 1 0 3.504582 -1.846838 -0.803473 9 1 0 1.384113 -2.610256 0.257661 10 6 0 -0.616386 -1.030677 1.083076 11 6 0 -0.047542 1.749706 0.822961 12 1 0 2.367528 2.264556 -0.226534 13 1 0 3.993646 0.558718 -1.044603 14 1 0 0.059035 2.785724 0.517441 15 16 0 -1.919866 -0.174207 -0.568887 16 8 0 -1.373517 1.200805 -0.497990 17 8 0 -3.205424 -0.643817 -0.146362 18 1 0 -0.809774 1.590801 1.580160 19 1 0 -0.859897 -2.085874 1.109748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359980 0.000000 3 C 2.452352 1.453052 0.000000 4 C 2.836255 2.480662 1.443033 0.000000 5 C 2.426725 2.817423 2.487979 1.449597 0.000000 6 C 1.440551 2.434855 2.851554 2.450357 1.360413 7 H 4.600869 3.433689 2.169477 2.799957 4.227765 8 H 1.090325 2.139805 3.451333 3.925923 3.393332 9 H 2.138060 1.088933 2.180930 3.455625 3.906303 10 C 3.709627 2.470947 1.391116 2.466026 3.765260 11 C 4.221076 3.754943 2.453435 1.393069 2.472398 12 H 3.427999 3.907705 3.462243 2.179997 1.090397 13 H 2.177506 3.398519 3.938323 3.448643 2.141752 14 H 4.858318 4.620613 3.437932 2.164040 2.717586 15 S 4.787306 3.856231 2.865197 3.206354 4.336341 16 O 4.754898 4.109928 2.934420 2.551600 3.562896 17 O 6.000558 4.909286 3.923804 4.434120 5.681565 18 H 4.926810 4.216810 2.783443 2.183523 3.453601 19 H 4.055426 2.704748 2.156031 3.451557 4.633988 6 7 8 9 10 6 C 0.000000 7 H 4.932569 0.000000 8 H 2.176310 5.549027 0.000000 9 H 3.433291 3.688684 2.491023 0.000000 10 C 4.234433 1.086152 4.605167 2.679250 0.000000 11 C 3.711600 2.697532 5.310178 4.623685 2.849872 12 H 2.138215 4.937728 4.304568 4.996532 4.634370 13 H 1.087472 6.013170 2.466582 4.306732 5.320300 14 H 4.062592 3.732395 5.922603 5.562366 3.916765 15 S 4.997164 2.522352 5.681316 4.187337 2.271911 16 O 4.528214 2.873726 5.759973 4.764421 2.837697 17 O 6.343595 2.826083 6.848593 5.009388 2.892109 18 H 4.618646 2.119459 6.009387 4.920470 2.675189 19 H 4.871073 1.788023 4.771397 2.456952 1.083259 11 12 13 14 15 11 C 0.000000 12 H 2.683109 0.000000 13 H 4.608410 2.494670 0.000000 14 H 1.085373 2.480778 4.783377 0.000000 15 S 3.023950 4.944342 5.977717 3.722545 0.000000 16 O 1.950490 3.898804 5.433000 2.365433 1.481276 17 O 4.079307 6.286720 7.353878 4.781116 1.432382 18 H 1.086093 3.716630 5.570226 1.819901 2.994321 19 H 3.931137 5.579262 5.932282 4.992768 2.756052 16 17 18 19 16 O 0.000000 17 O 2.623386 0.000000 18 H 2.188290 3.703179 0.000000 19 H 3.694710 3.026357 3.706985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507833 0.6980879 0.5957268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2730393299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= -0.000143 -0.000068 -0.000060 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611284726631E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000590123 0.001040643 0.000069628 2 6 -0.000869902 0.000712314 0.001041220 3 6 0.001425227 0.001090037 -0.002076301 4 6 0.000583650 -0.002606364 -0.002017260 5 6 -0.001679807 -0.000182162 0.000985822 6 6 0.000063375 -0.000966076 0.000376912 7 1 0.000385880 -0.000324235 0.000333978 8 1 -0.000036042 0.000000265 0.000016246 9 1 -0.000025763 0.000049550 0.000039218 10 6 -0.006876648 0.002714703 -0.007332765 11 6 -0.011151967 -0.003099555 -0.009055305 12 1 -0.000102711 -0.000033017 0.000045263 13 1 -0.000024932 0.000055935 0.000055593 14 1 -0.000732426 -0.000277151 -0.000869003 15 16 0.007501599 -0.004577263 0.007904846 16 8 0.010472720 0.004924028 0.009618695 17 8 0.000233942 0.001235570 0.000864443 18 1 0.000466625 0.000105582 0.000414665 19 1 -0.000222942 0.000137198 -0.000415894 ------------------------------------------------------------------- Cartesian Forces: Max 0.011151967 RMS 0.003560777 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 = 0.000005501 at pt 68 Maximum DWI gradient std dev = 0.016199708 at pt 11 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 0.80787 # 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 2.769234 -1.132041 -0.431631 2 6 0 1.609101 -1.549673 0.148654 3 6 0 0.637727 -0.598959 0.651549 4 6 0 0.932359 0.801093 0.519099 5 6 0 2.166825 1.197055 -0.120154 6 6 0 3.057576 0.268871 -0.571654 7 1 0 -1.180524 -0.485699 1.834078 8 1 0 3.503845 -1.846959 -0.803280 9 1 0 1.383582 -2.609215 0.258361 10 6 0 -0.627644 -1.026088 1.070760 11 6 0 -0.066011 1.744379 0.807479 12 1 0 2.365562 2.263875 -0.225651 13 1 0 3.993059 0.559840 -1.043614 14 1 0 0.044799 2.780239 0.500335 15 16 0 -1.915224 -0.177149 -0.564026 16 8 0 -1.360254 1.207313 -0.485876 17 8 0 -3.205286 -0.642413 -0.145248 18 1 0 -0.803215 1.592322 1.591449 19 1 0 -0.864074 -2.083108 1.101823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362738 0.000000 3 C 2.449649 1.449251 0.000000 4 C 2.831078 2.474128 1.436836 0.000000 5 C 2.425819 2.815639 2.481800 1.445453 0.000000 6 C 1.437115 2.433931 2.846932 2.447355 1.363383 7 H 4.599107 3.428514 2.171920 2.801656 4.225568 8 H 1.090360 2.141171 3.447994 3.920894 3.394157 9 H 2.139664 1.088818 2.179914 3.449897 3.904412 10 C 3.715802 2.475368 1.399764 2.465062 3.764266 11 C 4.224666 3.753775 2.451692 1.403458 2.479037 12 H 3.426021 3.905826 3.456980 2.179094 1.090289 13 H 2.175943 3.399235 3.933783 3.445019 2.143350 14 H 4.857679 4.617235 3.434153 2.169132 2.719278 15 S 4.782624 3.848715 2.858864 3.199820 4.329963 16 O 4.746387 4.101301 2.923745 2.535954 3.546003 17 O 6.001387 4.907935 3.924987 4.432288 5.678367 18 H 4.927209 4.215810 2.785935 2.188194 3.450646 19 H 4.056715 2.703643 2.158901 3.447515 4.630232 6 7 8 9 10 6 C 0.000000 7 H 4.931370 0.000000 8 H 2.174751 5.545449 0.000000 9 H 3.431407 3.683320 2.490709 0.000000 10 C 4.237367 1.086440 4.610320 2.685388 0.000000 11 C 3.719668 2.696162 5.313768 4.621323 2.839055 12 H 2.139776 4.937343 4.304451 4.994552 4.632906 13 H 1.087446 6.011674 2.467746 4.306671 5.323217 14 H 4.066074 3.734519 5.922447 5.558516 3.907133 15 S 4.992768 2.527032 5.675546 4.180118 2.247463 16 O 4.517217 2.877634 5.752285 4.759035 2.819205 17 O 6.343161 2.835833 6.848093 5.008884 2.875782 18 H 4.619117 2.125888 6.009504 4.920581 2.675446 19 H 4.869463 1.785513 4.771153 2.457677 1.083585 11 12 13 14 15 11 C 0.000000 12 H 2.692542 0.000000 13 H 4.615813 2.494303 0.000000 14 H 1.086104 2.485886 4.785677 0.000000 15 S 2.998814 4.939456 5.973355 3.704146 0.000000 16 O 1.906901 3.881461 5.421093 2.328278 1.493598 17 O 4.057033 6.283894 7.353138 4.763862 1.433913 18 H 1.086829 3.714024 5.569005 1.822307 3.002277 19 H 3.920868 5.575751 5.931258 4.983973 2.740922 16 17 18 19 16 O 0.000000 17 O 2.634703 0.000000 18 H 2.184904 3.712156 0.000000 19 H 3.686985 3.018619 3.708399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623347 0.7001590 0.5967406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5375791679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= -0.000093 -0.000060 -0.000019 Rot= 1.000000 0.000016 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.853423186146E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000995196 0.001635994 0.000043118 2 6 -0.001330892 0.001105993 0.001654580 3 6 0.002309744 0.001487760 -0.003222093 4 6 0.001058525 -0.003865474 -0.003125327 5 6 -0.002479976 -0.000270247 0.001661589 6 6 0.000152829 -0.001617936 0.000547262 7 1 0.000616484 -0.000494245 0.000602902 8 1 -0.000063743 -0.000006647 0.000008842 9 1 -0.000041016 0.000075794 0.000046529 10 6 -0.010483890 0.004236918 -0.010981080 11 6 -0.017381296 -0.004864232 -0.014093360 12 1 -0.000150068 -0.000053129 0.000064221 13 1 -0.000044374 0.000086171 0.000062405 14 1 -0.001037235 -0.000400399 -0.001223816 15 16 0.011004468 -0.007621967 0.011635823 16 8 0.016369770 0.008550614 0.014820228 17 8 0.000104338 0.001614596 0.001375404 18 1 0.000709612 0.000195715 0.000708025 19 1 -0.000308476 0.000204722 -0.000585251 ------------------------------------------------------------------- Cartesian Forces: Max 0.017381296 RMS 0.005498076 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 = 0.000003979 at pt 69 Maximum DWI gradient std dev = 0.008362231 at pt 15 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 1.07720 # 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 2.770327 -1.130258 -0.431596 2 6 0 1.607699 -1.548489 0.150448 3 6 0 0.640278 -0.597377 0.648044 4 6 0 0.933555 0.796913 0.515702 5 6 0 2.164212 1.196764 -0.118305 6 6 0 3.057757 0.267076 -0.571068 7 1 0 -1.173035 -0.491515 1.843175 8 1 0 3.503025 -1.847138 -0.803266 9 1 0 1.383078 -2.608248 0.258877 10 6 0 -0.638887 -1.021546 1.058969 11 6 0 -0.084789 1.739120 0.792049 12 1 0 2.363721 2.263212 -0.224873 13 1 0 3.992407 0.560945 -1.042906 14 1 0 0.031948 2.775270 0.485090 15 16 0 -1.910840 -0.180341 -0.559396 16 8 0 -1.346897 1.214593 -0.473848 17 8 0 -3.205299 -0.641197 -0.144113 18 1 0 -0.795620 1.594699 1.602535 19 1 0 -0.867863 -2.080507 1.094598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365796 0.000000 3 C 2.446772 1.445032 0.000000 4 C 2.825791 2.467547 1.430934 0.000000 5 C 2.424986 2.813956 2.475602 1.440958 0.000000 6 C 1.433391 2.433009 2.842133 2.444183 1.366652 7 H 4.597029 3.422718 2.174315 2.803561 4.223139 8 H 1.090368 2.142668 3.444347 3.915719 3.395133 9 H 2.141418 1.088715 2.178717 3.444293 3.902634 10 C 3.722411 2.479965 1.408915 2.464652 3.763540 11 C 4.228749 3.752937 2.450648 1.414619 2.486141 12 H 3.423989 3.904037 3.451842 2.178040 1.090172 13 H 2.174246 3.400094 3.929095 3.441149 2.145099 14 H 4.857178 4.614094 3.430943 2.174334 2.720720 15 S 4.778284 3.841331 2.853074 3.193970 4.324006 16 O 4.738316 4.093165 2.913887 2.520739 3.529109 17 O 6.002494 4.906617 3.926562 4.430985 5.675421 18 H 4.927378 4.214751 2.788916 2.192650 3.446773 19 H 4.058161 2.702381 2.161845 3.443802 4.626566 6 7 8 9 10 6 C 0.000000 7 H 4.929871 0.000000 8 H 2.173034 5.541381 0.000000 9 H 3.429409 3.677536 2.490304 0.000000 10 C 4.240607 1.086842 4.615729 2.691861 0.000000 11 C 3.728351 2.695343 5.317771 4.619363 2.828347 12 H 2.141518 4.937002 4.304362 4.992675 4.631797 13 H 1.087455 6.009902 2.468965 4.306625 5.326447 14 H 4.069648 3.737413 5.922406 5.555087 3.898098 15 S 4.988715 2.532495 5.669887 4.173033 2.223644 16 O 4.506464 2.882641 5.744950 4.754341 2.801985 17 O 6.342958 2.846368 6.847655 5.008482 2.859814 18 H 4.619053 2.133691 6.009365 4.921067 2.676708 19 H 4.867862 1.782805 4.770850 2.458389 1.084019 11 12 13 14 15 11 C 0.000000 12 H 2.702593 0.000000 13 H 4.623708 2.493894 0.000000 14 H 1.086949 2.490666 4.787822 0.000000 15 S 2.974087 4.935052 5.969222 3.687955 0.000000 16 O 1.862938 3.863972 5.409182 2.292703 1.507047 17 O 4.034834 6.281409 7.352546 4.748464 1.435434 18 H 1.087670 3.710494 5.567064 1.824089 3.011383 19 H 3.910791 5.572436 5.930296 4.975915 2.726560 16 17 18 19 16 O 0.000000 17 O 2.646949 0.000000 18 H 2.181686 3.722441 0.000000 19 H 3.680649 3.011582 3.710843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731977 0.7021177 0.5976568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7847549079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= -0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120438693639E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001482461 0.002274619 0.000005670 2 6 -0.001837043 0.001485868 0.002337273 3 6 0.003213241 0.001661701 -0.004493440 4 6 0.001585427 -0.004978487 -0.004384519 5 6 -0.003293426 -0.000306588 0.002443673 6 6 0.000270866 -0.002364770 0.000735596 7 1 0.000869032 -0.000683379 0.000869738 8 1 -0.000095298 -0.000016975 -0.000003418 9 1 -0.000052552 0.000097911 0.000047619 10 6 -0.014220393 0.005798887 -0.014636715 11 6 -0.024073532 -0.006764797 -0.019482821 12 1 -0.000195747 -0.000071681 0.000079510 13 1 -0.000068975 0.000119186 0.000061148 14 1 -0.001308169 -0.000512031 -0.001525029 15 16 0.014553403 -0.011209904 0.015432931 16 8 0.022668203 0.012893047 0.020355566 17 8 -0.000089803 0.001981055 0.001938697 18 1 0.000992703 0.000326375 0.000980663 19 1 -0.000400400 0.000269962 -0.000762143 ------------------------------------------------------------------- Cartesian Forces: Max 0.024073532 RMS 0.007566423 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 = 0.000001709 at pt 25 Maximum DWI gradient std dev = 0.005511814 at pt 12 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 1.34655 # 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 2.771522 -1.128456 -0.431598 2 6 0 1.606258 -1.547345 0.152302 3 6 0 0.642833 -0.596143 0.644463 4 6 0 0.934841 0.793037 0.512199 5 6 0 2.161654 1.196550 -0.116331 6 6 0 3.057987 0.265172 -0.570487 7 1 0 -1.165232 -0.497558 1.852011 8 1 0 3.502144 -1.847366 -0.803364 9 1 0 1.382637 -2.607378 0.259258 10 6 0 -0.649999 -1.017050 1.047560 11 6 0 -0.103731 1.733811 0.776584 12 1 0 2.361975 2.262588 -0.224173 13 1 0 3.991699 0.562060 -1.042399 14 1 0 0.020143 2.770664 0.471326 15 16 0 -1.906593 -0.183740 -0.554896 16 8 0 -1.333486 1.222481 -0.461824 17 8 0 -3.205404 -0.640070 -0.142954 18 1 0 -0.787311 1.597758 1.612872 19 1 0 -0.871565 -2.078014 1.087582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369031 0.000000 3 C 2.443886 1.440553 0.000000 4 C 2.820688 2.461242 1.425687 0.000000 5 C 2.424249 2.812399 2.469691 1.436295 0.000000 6 C 1.429528 2.432110 2.837417 2.441024 1.370085 7 H 4.594663 3.416463 2.176463 2.805537 4.220491 8 H 1.090345 2.144223 3.440555 3.910688 3.396226 9 H 2.143244 1.088630 2.177328 3.439087 3.901000 10 C 3.729226 2.484632 1.418121 2.464700 3.762986 11 C 4.233125 3.752302 2.450204 1.426039 2.493575 12 H 3.421978 3.902362 3.447074 2.176818 1.090044 13 H 2.172499 3.401062 3.924517 3.437223 2.146915 14 H 4.856798 4.611154 3.428281 2.179301 2.721993 15 S 4.774144 3.834015 2.847475 3.188500 4.318353 16 O 4.730635 4.085484 2.904669 2.505684 3.512270 17 O 6.003788 4.905345 3.928216 4.429972 5.672671 18 H 4.927209 4.213563 2.792191 2.196558 3.442021 19 H 4.059759 2.701104 2.164647 3.440509 4.623050 6 7 8 9 10 6 C 0.000000 7 H 4.928065 0.000000 8 H 2.171249 5.536912 0.000000 9 H 3.427363 3.671489 2.489799 0.000000 10 C 4.243976 1.087418 4.621216 2.698549 0.000000 11 C 3.737373 2.694872 5.321973 4.617665 2.817636 12 H 2.143371 4.936612 4.304320 4.990930 4.630910 13 H 1.087502 6.007856 2.470249 4.306605 5.329810 14 H 4.073249 3.740679 5.922446 5.551999 3.889463 15 S 4.984859 2.537972 5.664259 4.166042 2.200296 16 O 4.495918 2.888023 5.737937 4.750274 2.785838 17 O 6.342895 2.857008 6.847255 5.008212 2.844209 18 H 4.618350 2.142513 6.008869 4.921800 2.678741 19 H 4.866322 1.780009 4.770556 2.459222 1.084590 11 12 13 14 15 11 C 0.000000 12 H 2.713084 0.000000 13 H 4.631873 2.493450 0.000000 14 H 1.087930 2.495202 4.789838 0.000000 15 S 2.949602 4.930981 5.965209 3.673411 0.000000 16 O 1.818629 3.846392 5.397297 2.258308 1.521371 17 O 4.012635 6.279150 7.352034 4.734406 1.436956 18 H 1.088655 3.706041 5.564358 1.825053 3.020885 19 H 3.900807 5.569318 5.929430 4.968359 2.712434 16 17 18 19 16 O 0.000000 17 O 2.659860 0.000000 18 H 2.177959 3.733359 0.000000 19 H 3.675228 3.004781 3.714071 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835372 0.7040084 0.5984999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0225424849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166266232170E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.05D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001953180 0.002810535 -0.000001196 2 6 -0.002273219 0.001764542 0.002966261 3 6 0.003786901 0.001478121 -0.005707865 4 6 0.001889097 -0.005603847 -0.005642399 5 6 -0.003968026 -0.000282712 0.003192366 6 6 0.000383859 -0.003025999 0.000946488 7 1 0.001085121 -0.000853290 0.001051640 8 1 -0.000124551 -0.000029377 -0.000015821 9 1 -0.000055009 0.000110240 0.000045125 10 6 -0.017443702 0.007182871 -0.017856473 11 6 -0.030148036 -0.008636405 -0.024507400 12 1 -0.000233259 -0.000083911 0.000091730 13 1 -0.000095364 0.000151555 0.000055873 14 1 -0.001517163 -0.000600082 -0.001741170 15 16 0.017881311 -0.014776567 0.018953067 16 8 0.028389250 0.017219894 0.025497661 17 8 -0.000262703 0.002375536 0.002479673 18 1 0.001257974 0.000469690 0.001143556 19 1 -0.000505660 0.000329205 -0.000951115 ------------------------------------------------------------------- Cartesian Forces: Max 0.030148036 RMS 0.009472726 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 = 0.000004968 at pt 27 Maximum DWI gradient std dev = 0.004458657 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 1.61592 # 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 2.772774 -1.126691 -0.431589 2 6 0 1.604831 -1.546269 0.154181 3 6 0 0.645165 -0.595327 0.640812 4 6 0 0.935996 0.789612 0.508571 5 6 0 2.159181 1.196405 -0.114281 6 6 0 3.058238 0.263250 -0.569873 7 1 0 -1.157434 -0.503667 1.860150 8 1 0 3.501228 -1.847636 -0.803518 9 1 0 1.382291 -2.606618 0.259557 10 6 0 -0.660900 -1.012587 1.036375 11 6 0 -0.122702 1.728348 0.761013 12 1 0 2.360299 2.262016 -0.223511 13 1 0 3.990940 0.563202 -1.042019 14 1 0 0.009120 2.766300 0.458711 15 16 0 -1.902366 -0.187310 -0.550426 16 8 0 -1.320069 1.230832 -0.449745 17 8 0 -3.205545 -0.638944 -0.141766 18 1 0 -0.778612 1.601314 1.622029 19 1 0 -0.875434 -2.075565 1.080382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372320 0.000000 3 C 2.441130 1.435988 0.000000 4 C 2.816003 2.455458 1.421312 0.000000 5 C 2.423624 2.810985 2.464288 1.431645 0.000000 6 C 1.425674 2.431256 2.832991 2.438034 1.373552 7 H 4.592032 3.409906 2.178198 2.807452 4.217649 8 H 1.090292 2.145770 3.436781 3.906030 3.397399 9 H 2.145066 1.088562 2.175776 3.434467 3.899525 10 C 3.736048 2.489301 1.427018 2.465071 3.762514 11 C 4.237609 3.751764 2.450211 1.437287 2.501219 12 H 3.420054 3.900823 3.442840 2.175444 1.089911 13 H 2.170781 3.402099 3.920245 3.433405 2.148717 14 H 4.856521 4.608394 3.426113 2.183777 2.723170 15 S 4.770062 3.826706 2.841732 3.183104 4.312894 16 O 4.723304 4.078242 2.895913 2.490557 3.495555 17 O 6.005181 4.904136 3.929669 4.429004 5.670058 18 H 4.926632 4.212204 2.795561 2.199666 3.436474 19 H 4.061507 2.699948 2.167152 3.437657 4.619729 6 7 8 9 10 6 C 0.000000 7 H 4.925958 0.000000 8 H 2.169485 5.532134 0.000000 9 H 3.425331 3.665310 2.489192 0.000000 10 C 4.247326 1.088187 4.626642 2.705367 0.000000 11 C 3.746485 2.694562 5.326189 4.616101 2.806814 12 H 2.145263 4.936101 4.304342 4.989333 4.630116 13 H 1.087578 6.005543 2.471606 4.306612 5.333146 14 H 4.076809 3.744004 5.922537 5.549190 3.881058 15 S 4.981062 2.542810 5.658583 4.159098 2.177213 16 O 4.485557 2.893190 5.731232 4.746775 2.770556 17 O 6.342887 2.867181 6.846872 5.008098 2.828930 18 H 4.616955 2.152011 6.007958 4.922654 2.681291 19 H 4.864892 1.777195 4.770346 2.460304 1.085303 11 12 13 14 15 11 C 0.000000 12 H 2.723854 0.000000 13 H 4.640102 2.492973 0.000000 14 H 1.089086 2.499555 4.791735 0.000000 15 S 2.925204 4.927106 5.961207 3.660047 0.000000 16 O 1.774019 3.828789 5.385474 2.224791 1.536337 17 O 3.990364 6.277011 7.351531 4.721264 1.438490 18 H 1.089818 3.700717 5.560887 1.825109 3.030109 19 H 3.890803 5.566391 5.928682 4.961105 2.698079 16 17 18 19 16 O 0.000000 17 O 2.673188 0.000000 18 H 2.173173 3.744294 0.000000 19 H 3.670320 2.997823 3.717821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935307 0.7058726 0.5992941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2584256498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221149523812E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.93D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002316131 0.003134629 0.000057440 2 6 -0.002545771 0.001883731 0.003437142 3 6 0.003808032 0.000966109 -0.006725748 4 6 0.001770638 -0.005613686 -0.006759460 5 6 -0.004397903 -0.000211319 0.003785857 6 6 0.000461808 -0.003452480 0.001181605 7 1 0.001219782 -0.000974446 0.001102212 8 1 -0.000146132 -0.000041747 -0.000023562 9 1 -0.000045858 0.000110242 0.000043263 10 6 -0.019709330 0.008235152 -0.020360733 11 6 -0.034695551 -0.010292856 -0.028533528 12 1 -0.000258349 -0.000087545 0.000103298 13 1 -0.000119592 0.000180020 0.000051861 14 1 -0.001644715 -0.000657282 -0.001857876 15 16 0.020803120 -0.017827588 0.021962159 16 8 0.032690762 0.020843503 0.029594750 17 8 -0.000335192 0.002831457 0.002936995 18 1 0.001451985 0.000594960 0.001150998 19 1 -0.000623864 0.000379147 -0.001146672 ------------------------------------------------------------------- Cartesian Forces: Max 0.034695551 RMS 0.010974242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006907 at pt 28 Maximum DWI gradient std dev = 0.003719315 at pt 25 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 1.88529 # 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 2.774049 -1.125004 -0.431531 2 6 0 1.603457 -1.545287 0.156060 3 6 0 0.647109 -0.594933 0.637073 4 6 0 0.936850 0.786696 0.504792 5 6 0 2.156809 1.196322 -0.112187 6 6 0 3.058492 0.261379 -0.569194 7 1 0 -1.149885 -0.509735 1.867291 8 1 0 3.500302 -1.847942 -0.803678 9 1 0 1.382071 -2.605978 0.259826 10 6 0 -0.671565 -1.008137 1.025257 11 6 0 -0.141577 1.722677 0.745309 12 1 0 2.358679 2.261505 -0.222840 13 1 0 3.990134 0.564386 -1.041692 14 1 0 -0.001276 2.762115 0.447009 15 16 0 -1.898053 -0.191033 -0.545890 16 8 0 -1.306719 1.239526 -0.437587 17 8 0 -3.205672 -0.637741 -0.140545 18 1 0 -0.769805 1.605202 1.629723 19 1 0 -0.879663 -2.073105 1.072715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375568 0.000000 3 C 2.438599 1.431484 0.000000 4 C 2.811868 2.450331 1.417867 0.000000 5 C 2.423122 2.809729 2.459508 1.427150 0.000000 6 C 1.421941 2.430465 2.828978 2.435317 1.376955 7 H 4.589161 3.403171 2.179423 2.809200 4.214640 8 H 1.090218 2.147258 3.433147 3.901884 3.398629 9 H 2.146826 1.088506 2.174117 3.430520 3.898217 10 C 3.742746 2.493945 1.435384 2.465626 3.762064 11 C 4.242065 3.751260 2.450522 1.448072 2.508969 12 H 3.418264 3.899435 3.439209 2.173961 1.089775 13 H 2.169147 3.403169 3.916388 3.429808 2.150443 14 H 4.856332 4.605815 3.424369 2.187624 2.724287 15 S 4.765913 3.819334 2.835558 3.177509 4.307524 16 O 4.716324 4.071452 2.887487 2.475224 3.479048 17 O 6.006593 4.902992 3.930705 4.427862 5.667521 18 H 4.925617 4.210658 2.798856 2.201839 3.430234 19 H 4.063406 2.699025 2.169288 3.435217 4.616634 6 7 8 9 10 6 C 0.000000 7 H 4.923567 0.000000 8 H 2.167813 5.527125 0.000000 9 H 3.423360 3.659095 2.488485 0.000000 10 C 4.250561 1.089135 4.631927 2.712269 0.000000 11 C 3.755496 2.694290 5.330287 4.614591 2.795820 12 H 2.147138 4.935428 4.304443 4.987897 4.629329 13 H 1.087670 6.002976 2.473037 4.306640 5.336343 14 H 4.080261 3.747200 5.922659 5.546630 3.872785 15 S 4.977204 2.546521 5.652790 4.152150 2.154167 16 O 4.475395 2.897754 5.724852 4.743825 2.755962 17 O 6.342862 2.876465 6.846489 5.008157 2.813891 18 H 4.614862 2.161911 6.006617 4.923538 2.684134 19 H 4.863614 1.774399 4.770287 2.461744 1.086145 11 12 13 14 15 11 C 0.000000 12 H 2.734763 0.000000 13 H 4.648231 2.492464 0.000000 14 H 1.090457 2.503737 4.793496 0.000000 15 S 2.900809 4.923320 5.957116 3.647561 0.000000 16 O 1.729229 3.811260 5.373771 2.192024 1.551743 17 O 3.967996 6.274903 7.350973 4.708757 1.440041 18 H 1.091174 3.694609 5.556688 1.824252 3.038536 19 H 3.880712 5.563647 5.928069 4.954031 2.683131 16 17 18 19 16 O 0.000000 17 O 2.686706 0.000000 18 H 2.166972 3.754743 0.000000 19 H 3.665639 2.990415 3.721863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033326 0.7077445 0.6000596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4982676270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= -0.000019 -0.000033 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282387458091E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.11D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.06D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.89D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002524615 0.003214841 0.000195776 2 6 -0.002624333 0.001831517 0.003701820 3 6 0.003268156 0.000277112 -0.007499037 4 6 0.001203830 -0.005117970 -0.007659135 5 6 -0.004561569 -0.000113859 0.004163303 6 6 0.000490079 -0.003585202 0.001437717 7 1 0.001256238 -0.001035929 0.001022572 8 1 -0.000156796 -0.000051905 -0.000023362 9 1 -0.000025788 0.000098624 0.000045845 10 6 -0.020893047 0.008886169 -0.022063257 11 6 -0.037210609 -0.011530097 -0.031131459 12 1 -0.000269749 -0.000083086 0.000116978 13 1 -0.000138543 0.000202289 0.000053453 14 1 -0.001680616 -0.000678348 -0.001875614 15 16 0.023220749 -0.020103013 0.024350045 16 8 0.035061801 0.023331289 0.032203864 17 8 -0.000262960 0.003360521 0.003281837 18 1 0.001545471 0.000680939 0.001013310 19 1 -0.000746928 0.000416106 -0.001334655 ------------------------------------------------------------------- Cartesian Forces: Max 0.037210609 RMS 0.011937383 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 = 0.000007650 at pt 19 Maximum DWI gradient std dev = 0.003120173 at pt 71 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 2.15466 # 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 2.775324 -1.123420 -0.431388 2 6 0 1.602157 -1.544417 0.157924 3 6 0 0.648564 -0.594924 0.633198 4 6 0 0.937281 0.784273 0.500814 5 6 0 2.154535 1.196294 -0.110068 6 6 0 3.058732 0.259608 -0.568417 7 1 0 -1.142757 -0.515713 1.873250 8 1 0 3.499390 -1.848277 -0.803798 9 1 0 1.382004 -2.605468 0.260118 10 6 0 -0.682029 -1.003685 1.014044 11 6 0 -0.160225 1.716807 0.729498 12 1 0 2.357107 2.261062 -0.222108 13 1 0 3.989284 0.565623 -1.041353 14 1 0 -0.011095 2.758101 0.436072 15 16 0 -1.893555 -0.194918 -0.541195 16 8 0 -1.293542 1.248474 -0.425374 17 8 0 -3.205736 -0.636388 -0.139277 18 1 0 -0.761110 1.609292 1.635815 19 1 0 -0.884397 -2.070598 1.064370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378713 0.000000 3 C 2.436341 1.427151 0.000000 4 C 2.808327 2.445901 1.415298 0.000000 5 C 2.422746 2.808636 2.455372 1.422900 0.000000 6 C 1.418402 2.429751 2.825423 2.432917 1.380231 7 H 4.586069 3.396340 2.180100 2.810712 4.211490 8 H 1.090128 2.148659 3.429731 3.898299 3.399899 9 H 2.148485 1.088458 2.172420 3.427252 3.897080 10 C 3.749253 2.498566 1.443124 2.466244 3.761598 11 C 4.246410 3.750769 2.451024 1.458230 2.516727 12 H 3.416639 3.898210 3.436179 2.172425 1.089642 13 H 2.167631 3.404249 3.912979 3.426487 2.152056 14 H 4.856215 4.603434 3.422980 2.190800 2.725337 15 S 4.761577 3.811813 2.828706 3.171472 4.302136 16 O 4.709734 4.065163 2.879318 2.459650 3.462857 17 O 6.007962 4.901905 3.931166 4.426351 5.664987 18 H 4.924166 4.208927 2.801962 2.203047 3.423399 19 H 4.065464 2.698418 2.171058 3.433132 4.613783 6 7 8 9 10 6 C 0.000000 7 H 4.920912 0.000000 8 H 2.166279 5.521942 0.000000 9 H 3.421484 3.652901 2.487686 0.000000 10 C 4.253632 1.090240 4.637041 2.719254 0.000000 11 C 3.764266 2.694009 5.334192 4.613117 2.784658 12 H 2.148959 4.934577 4.304630 4.986630 4.628497 13 H 1.087769 6.000171 2.474539 4.306688 5.339340 14 H 4.083541 3.750200 5.922795 5.544326 3.864613 15 S 4.973177 2.548755 5.646806 4.145134 2.130884 16 O 4.465491 2.901511 5.718852 4.741446 2.741914 17 O 6.342754 2.884565 6.846092 5.008407 2.798956 18 H 4.612102 2.172020 6.004861 4.924396 2.687098 19 H 4.862523 1.771639 4.770437 2.463632 1.087101 11 12 13 14 15 11 C 0.000000 12 H 2.745674 0.000000 13 H 4.656132 2.491922 0.000000 14 H 1.092077 2.507714 4.795079 0.000000 15 S 2.876420 4.919531 5.952847 3.635799 0.000000 16 O 1.684480 3.793928 5.362273 2.160031 1.567422 17 O 3.945559 6.272742 7.350298 4.696734 1.441614 18 H 1.092718 3.687813 5.551821 1.822545 3.045813 19 H 3.870530 5.561084 5.927605 4.947095 2.667286 16 17 18 19 16 O 0.000000 17 O 2.700192 0.000000 18 H 2.159206 3.764336 0.000000 19 H 3.661007 2.982338 3.726035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130681 0.7096522 0.6008125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7462664798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346828449235E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.43D-06 Max=6.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.53D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.25D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002573689 0.003078582 0.000410563 2 6 -0.002531968 0.001631161 0.003761080 3 6 0.002300744 -0.000418981 -0.008049010 4 6 0.000298085 -0.004336386 -0.008321178 5 6 -0.004497929 -0.000010946 0.004318016 6 6 0.000467757 -0.003441785 0.001708003 7 1 0.001201091 -0.001042156 0.000843037 8 1 -0.000155408 -0.000058044 -0.000013456 9 1 0.000002329 0.000078104 0.000055401 10 6 -0.021090728 0.009125627 -0.022995175 11 6 -0.037518059 -0.012144902 -0.032044661 12 1 -0.000268349 -0.000072621 0.000134944 13 1 -0.000150285 0.000217090 0.000063331 14 1 -0.001622480 -0.000658938 -0.001802835 15 16 0.025085748 -0.021553914 0.026072853 16 8 0.035271745 0.024497299 0.033065053 17 8 -0.000038518 0.003955025 0.003515185 18 1 0.001534843 0.000719092 0.000777206 19 1 -0.000862308 0.000436693 -0.001498357 ------------------------------------------------------------------- Cartesian Forces: Max 0.037518059 RMS 0.012316131 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 = 0.000007787 at pt 29 Maximum DWI gradient std dev = 0.002781075 at pt 71 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 2.42402 # 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 2.776587 -1.121949 -0.431121 2 6 0 1.600937 -1.543675 0.159771 3 6 0 0.649458 -0.595249 0.629097 4 6 0 0.937203 0.782282 0.496567 5 6 0 2.152340 1.196314 -0.107924 6 6 0 3.058950 0.257968 -0.567504 7 1 0 -1.136165 -0.521606 1.877918 8 1 0 3.498519 -1.848631 -0.803827 9 1 0 1.382114 -2.605097 0.260491 10 6 0 -0.692378 -0.999206 1.002541 11 6 0 -0.178490 1.710809 0.713670 12 1 0 2.355572 2.260689 -0.221252 13 1 0 3.988393 0.566927 -1.040929 14 1 0 -0.020308 2.754299 0.425813 15 16 0 -1.888761 -0.199002 -0.536241 16 8 0 -1.280690 1.257609 -0.413176 17 8 0 -3.205690 -0.634802 -0.137941 18 1 0 -0.752686 1.613487 1.640284 19 1 0 -0.889762 -2.068023 1.055154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381724 0.000000 3 C 2.434369 1.423056 0.000000 4 C 2.805358 2.442140 1.413489 0.000000 5 C 2.422495 2.807711 2.451846 1.418940 0.000000 6 C 1.415097 2.429125 2.822319 2.430836 1.383347 7 H 4.582762 3.389451 2.180236 2.811959 4.208216 8 H 1.090028 2.149962 3.426570 3.895262 3.401201 9 H 2.150026 1.088415 2.170748 3.424619 3.896114 10 C 3.755552 2.503198 1.450230 2.466828 3.761098 11 C 4.250594 3.750310 2.451643 1.467674 2.524379 12 H 3.415192 3.897157 3.433701 2.170881 1.089514 13 H 2.166250 3.405329 3.910003 3.423454 2.153536 14 H 4.856157 4.601281 3.421897 2.193327 2.726278 15 S 4.756927 3.804020 2.820918 3.164756 4.296610 16 O 4.703628 4.059462 2.871391 2.443894 3.447120 17 O 6.009235 4.900851 3.930913 4.424284 5.662365 18 H 4.922307 4.207033 2.804822 2.203342 3.416056 19 H 4.067701 2.698191 2.172508 3.431335 4.611186 6 7 8 9 10 6 C 0.000000 7 H 4.918010 0.000000 8 H 2.164909 5.516616 0.000000 9 H 3.419722 3.646744 2.486802 0.000000 10 C 4.256523 1.091483 4.641994 2.726361 0.000000 11 C 3.772688 2.693751 5.337865 4.611714 2.773393 12 H 2.150703 4.933550 4.304908 4.985537 4.627590 13 H 1.087865 5.997139 2.476108 4.306753 5.342112 14 H 4.086585 3.753039 5.922932 5.542314 3.856565 15 S 4.968868 2.549243 5.640538 4.137959 2.107015 16 O 4.455960 2.904412 5.713333 4.739711 2.728293 17 O 6.342498 2.891268 6.845670 5.008868 2.783923 18 H 4.608723 2.182235 6.002723 4.925207 2.690078 19 H 4.861644 1.768915 4.770844 2.466042 1.088163 11 12 13 14 15 11 C 0.000000 12 H 2.756432 0.000000 13 H 4.663690 2.491347 0.000000 14 H 1.093963 2.511404 4.796417 0.000000 15 S 2.852136 4.915655 5.948302 3.624728 0.000000 16 O 1.640127 3.776957 5.351108 2.128978 1.583228 17 O 3.923145 6.270442 7.349447 4.685135 1.443214 18 H 1.094434 3.680415 5.546353 1.820101 3.051729 19 H 3.860322 5.558701 5.927304 4.940325 2.650241 16 17 18 19 16 O 0.000000 17 O 2.713411 0.000000 18 H 2.149916 3.772813 0.000000 19 H 3.656316 2.973402 3.730240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228398 0.7116224 0.6015662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0052896323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -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) = -0.411232981031E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.62D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.74D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002480281 0.002778753 0.000690681 2 6 -0.002315755 0.001321817 0.003639123 3 6 0.001079562 -0.000998033 -0.008424224 4 6 -0.000780550 -0.003480594 -0.008750967 5 6 -0.004264946 0.000080590 0.004269777 6 6 0.000401064 -0.003077497 0.001984021 7 1 0.001072914 -0.001005274 0.000602293 8 1 -0.000142031 -0.000058926 0.000007175 9 1 0.000034683 0.000051992 0.000073237 10 6 -0.020472681 0.008969395 -0.023220211 11 6 -0.035616199 -0.011956452 -0.031120438 12 1 -0.000255874 -0.000058525 0.000158634 13 1 -0.000153759 0.000223805 0.000082919 14 1 -0.001473733 -0.000596612 -0.001650526 15 16 0.026360033 -0.022246454 0.027093010 16 8 0.033248612 0.024307043 0.032030661 17 8 0.000321030 0.004596882 0.003655972 18 1 0.001433864 0.000710454 0.000501469 19 1 -0.000956517 0.000437637 -0.001622606 ------------------------------------------------------------------- Cartesian Forces: Max 0.035616199 RMS 0.012111348 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= -0.0010820960 Current lowest Hessian eigenvalue = 0.0002130668 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007746 at pt 29 Maximum DWI gradient std dev = 0.002572140 at pt 71 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 2.69338 # 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 2.777833 -1.120592 -0.430679 2 6 0 1.599790 -1.543075 0.161608 3 6 0 0.649719 -0.595856 0.624625 4 6 0 0.936539 0.780635 0.491937 5 6 0 2.150191 1.196376 -0.105744 6 6 0 3.059134 0.256481 -0.566399 7 1 0 -1.130192 -0.527486 1.881214 8 1 0 3.497720 -1.848987 -0.803690 9 1 0 1.382433 -2.604879 0.261023 10 6 0 -0.702757 -0.994674 0.990498 11 6 0 -0.196157 1.704826 0.697993 12 1 0 2.354062 2.260388 -0.220183 13 1 0 3.987465 0.568314 -1.040330 14 1 0 -0.028815 2.750796 0.416201 15 16 0 -1.883530 -0.203367 -0.530904 16 8 0 -1.268393 1.266886 -0.401126 17 8 0 -3.205480 -0.632877 -0.136493 18 1 0 -0.744622 1.617733 1.643215 19 1 0 -0.895893 -2.065373 1.044836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384587 0.000000 3 C 2.432671 1.419241 0.000000 4 C 2.802899 2.438985 1.412303 0.000000 5 C 2.422366 2.806958 2.448867 1.415278 0.000000 6 C 1.412048 2.428596 2.819627 2.429037 1.386284 7 H 4.579224 3.382495 2.179856 2.812943 4.204832 8 H 1.089924 2.151168 3.423673 3.892712 3.402529 9 H 2.151442 1.088372 2.169159 3.422549 3.895319 10 C 3.761663 2.507893 1.456746 2.467301 3.760553 11 C 4.254586 3.749933 2.452351 1.476344 2.531771 12 H 3.413930 3.896283 3.431707 2.169367 1.089395 13 H 2.165014 3.406408 3.907419 3.420683 2.154876 14 H 4.856143 4.599403 3.421101 2.195264 2.727034 15 S 4.751805 3.795775 2.811875 3.157095 4.290797 16 O 4.698178 4.054507 2.863761 2.428112 3.432046 17 O 6.010361 4.899790 3.929787 4.421455 5.659533 18 H 4.920077 4.205014 2.807435 2.202835 3.408275 19 H 4.070138 2.698393 2.173701 3.429762 4.608847 6 7 8 9 10 6 C 0.000000 7 H 4.914862 0.000000 8 H 2.163715 5.511139 0.000000 9 H 3.418089 3.640586 2.485845 0.000000 10 C 4.259242 1.092859 4.646824 2.733663 0.000000 11 C 3.780649 2.693631 5.341289 4.610471 2.762155 12 H 2.152356 4.932356 4.305276 4.984621 4.626588 13 H 1.087957 5.993881 2.477740 4.306839 5.344659 14 H 4.089320 3.755852 5.923056 5.540664 3.848709 15 S 4.964135 2.547721 5.633856 4.130487 2.082079 16 O 4.446990 2.906534 5.708464 4.738764 2.714998 17 O 6.342015 2.896388 6.845215 5.009566 2.768506 18 H 4.604776 2.192549 6.000247 4.925980 2.693040 19 H 4.861000 1.766217 4.771553 2.469049 1.089335 11 12 13 14 15 11 C 0.000000 12 H 2.766824 0.000000 13 H 4.670773 2.490736 0.000000 14 H 1.096114 2.514674 4.797418 0.000000 15 S 2.828181 4.911600 5.943365 3.614423 0.000000 16 O 1.596729 3.760581 5.340471 2.099183 1.599024 17 O 3.900928 6.267893 7.348349 4.673962 1.444850 18 H 1.096286 3.672479 5.540338 1.817079 3.056192 19 H 3.850238 5.556500 5.927176 4.933812 2.631625 16 17 18 19 16 O 0.000000 17 O 2.726066 0.000000 18 H 2.139336 3.780004 0.000000 19 H 3.651508 2.963406 3.734463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327347 0.7136849 0.6023326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2771102431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= -0.000036 -0.000018 -0.000118 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472453127078E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002267897 0.002370192 0.001023719 2 6 -0.002026565 0.000944776 0.003363580 3 6 -0.000238588 -0.001395723 -0.008671326 4 6 -0.001863593 -0.002700436 -0.008953379 5 6 -0.003912525 0.000147469 0.004042797 6 6 0.000299353 -0.002556448 0.002255861 7 1 0.000893632 -0.000939445 0.000336426 8 1 -0.000117133 -0.000053795 0.000039661 9 1 0.000067291 0.000023463 0.000099689 10 6 -0.019189573 0.008433928 -0.022779731 11 6 -0.031592557 -0.010831319 -0.028285219 12 1 -0.000233974 -0.000042835 0.000188852 13 1 -0.000148105 0.000221984 0.000113004 14 1 -0.001242511 -0.000491437 -0.001430154 15 16 0.026988056 -0.022279059 0.027339476 16 8 0.029015325 0.022807774 0.029038193 17 8 0.000784822 0.005263618 0.003731421 18 1 0.001264978 0.000661604 0.000241537 19 1 -0.001016232 0.000415690 -0.001694407 ------------------------------------------------------------------- Cartesian Forces: Max 0.031592557 RMS 0.011351709 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 = 0.000007646 at pt 29 Maximum DWI gradient std dev = 0.002600222 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 2.96271 # 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 2.779064 -1.119344 -0.429982 2 6 0 1.598697 -1.542640 0.163446 3 6 0 0.649239 -0.596710 0.619550 4 6 0 0.935201 0.779228 0.486750 5 6 0 2.148040 1.196474 -0.103506 6 6 0 3.059270 0.255165 -0.565019 7 1 0 -1.124910 -0.533499 1.883031 8 1 0 3.497044 -1.849324 -0.803266 9 1 0 1.383000 -2.604833 0.261825 10 6 0 -0.713363 -0.990060 0.977575 11 6 0 -0.212874 1.699113 0.682772 12 1 0 2.352564 2.260161 -0.218762 13 1 0 3.986511 0.569811 -1.039419 14 1 0 -0.036417 2.747747 0.407266 15 16 0 -1.877662 -0.208155 -0.525019 16 8 0 -1.257035 1.276269 -0.389458 17 8 0 -3.205029 -0.630448 -0.134861 18 1 0 -0.736948 1.622012 1.644782 19 1 0 -0.902954 -2.062662 1.033094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387300 0.000000 3 C 2.431217 1.415727 0.000000 4 C 2.800857 2.436354 1.411600 0.000000 5 C 2.422352 2.806383 2.446369 1.411904 0.000000 6 C 1.409264 2.428176 2.817294 2.427453 1.389027 7 H 4.575396 3.375407 2.178987 2.813700 4.201349 8 H 1.089820 2.152280 3.421029 3.890561 3.403874 9 H 2.152735 1.088328 2.167702 3.420963 3.894700 10 C 3.767622 2.512722 1.462734 2.467601 3.759959 11 C 4.258357 3.749726 2.453169 1.484146 2.538659 12 H 3.412854 3.895599 3.430131 2.167909 1.089287 13 H 2.163929 3.407490 3.905168 3.418120 2.156065 14 H 4.856162 4.597876 3.420611 2.196686 2.727488 15 S 4.745986 3.786806 2.801114 3.148142 4.284498 16 O 4.693686 4.050574 2.856576 2.412611 3.417992 17 O 6.011279 4.898659 3.927550 4.417589 5.656321 18 H 4.917521 4.202929 2.809865 2.201682 3.400110 19 H 4.072799 2.699068 2.174704 3.428359 4.606776 6 7 8 9 10 6 C 0.000000 7 H 4.911446 0.000000 8 H 2.162703 5.505456 0.000000 9 H 3.416598 3.634329 2.484832 0.000000 10 C 4.261801 1.094381 4.651586 2.741265 0.000000 11 C 3.787993 2.693880 5.344455 4.609551 2.751190 12 H 2.153912 4.931014 4.305735 4.983893 4.625480 13 H 1.088041 5.990379 2.479428 4.306956 5.346988 14 H 4.091648 3.758893 5.923158 5.539496 3.841186 15 S 4.958786 2.543853 5.626572 4.122512 2.055421 16 O 4.438915 2.908080 5.704545 4.738872 2.701963 17 O 6.341198 2.899687 6.844720 5.010545 2.752314 18 H 4.600300 2.203067 5.997482 4.926760 2.696042 19 H 4.860608 1.763518 4.772600 2.472730 1.090643 11 12 13 14 15 11 C 0.000000 12 H 2.776510 0.000000 13 H 4.677189 2.490089 0.000000 14 H 1.098487 2.517316 4.797943 0.000000 15 S 2.804986 4.907258 5.937875 3.605093 0.000000 16 O 1.555232 3.745181 5.330695 2.071214 1.614642 17 O 3.879223 6.264942 7.346910 4.663283 1.446533 18 H 1.098208 3.664029 5.533816 1.813689 3.059211 19 H 3.840558 5.554488 5.927233 4.927736 2.610932 16 17 18 19 16 O 0.000000 17 O 2.737712 0.000000 18 H 2.127948 3.785780 0.000000 19 H 3.646572 2.952102 3.738789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428202 0.7158775 0.6031235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5621257283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= -0.000043 -0.000012 -0.000144 Rot= 1.000000 -0.000011 0.000002 -0.000003 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) = -0.527596732073E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001959738 0.001900963 0.001398147 2 6 -0.001711303 0.000538269 0.002954784 3 6 -0.001523732 -0.001594157 -0.008819894 4 6 -0.002802407 -0.002076711 -0.008917141 5 6 -0.003472541 0.000179704 0.003654996 6 6 0.000175120 -0.001941253 0.002510377 7 1 0.000685346 -0.000858372 0.000076394 8 1 -0.000081029 -0.000042424 0.000085849 9 1 0.000096137 -0.000004639 0.000134071 10 6 -0.017332191 0.007518669 -0.021659618 11 6 -0.025661292 -0.008727058 -0.023606511 12 1 -0.000203678 -0.000027153 0.000225598 13 1 -0.000132072 0.000210888 0.000154147 14 1 -0.000943290 -0.000348796 -0.001154453 15 16 0.026873576 -0.021727508 0.026678798 16 8 0.022734490 0.020121670 0.024171555 17 8 0.001312878 0.005928883 0.003772045 18 1 0.001053757 0.000582144 0.000041950 19 1 -0.001027507 0.000366879 -0.001701095 ------------------------------------------------------------------- Cartesian Forces: Max 0.026873576 RMS 0.010106191 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 = 0.000007341 at pt 29 Maximum DWI gradient std dev = 0.002965696 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 3.23195 # 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 2.780277 -1.118204 -0.428891 2 6 0 1.597622 -1.542405 0.165288 3 6 0 0.647832 -0.597793 0.613495 4 6 0 0.933057 0.777946 0.480752 5 6 0 2.145834 1.196597 -0.101187 6 6 0 3.059344 0.254050 -0.563227 7 1 0 -1.120419 -0.539907 1.883191 8 1 0 3.496586 -1.849603 -0.802319 9 1 0 1.383873 -2.604998 0.263078 10 6 0 -0.724414 -0.985380 0.963348 11 6 0 -0.228012 1.694113 0.668559 12 1 0 2.351076 2.260016 -0.216764 13 1 0 3.985568 0.571445 -1.037961 14 1 0 -0.042750 2.745409 0.399154 15 16 0 -1.870878 -0.213589 -0.518385 16 8 0 -1.247297 1.285701 -0.378597 17 8 0 -3.204221 -0.627248 -0.132917 18 1 0 -0.729645 1.626341 1.645259 19 1 0 -0.911118 -2.059967 1.019496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389845 0.000000 3 C 2.429963 1.412544 0.000000 4 C 2.799117 2.434172 1.411252 0.000000 5 C 2.422439 2.806008 2.444303 1.408811 0.000000 6 C 1.406771 2.427883 2.815262 2.425995 1.391537 7 H 4.571168 3.368076 2.177657 2.814310 4.197811 8 H 1.089721 2.153300 3.418619 3.888697 3.405209 9 H 2.153908 1.088281 2.166430 3.419785 3.894278 10 C 3.773437 2.517742 1.468223 2.467677 3.759333 11 C 4.261845 3.749836 2.454173 1.490877 2.544637 12 H 3.411976 3.895133 3.428913 2.166526 1.089193 13 H 2.163009 3.408586 3.903192 3.415692 2.157077 14 H 4.856196 4.596831 3.420503 2.197673 2.727464 15 S 4.739154 3.776725 2.787949 3.137430 4.277459 16 O 4.690697 4.048155 2.850142 2.397966 3.405618 17 O 6.011892 4.897359 3.923812 4.412282 5.652478 18 H 4.914690 4.200885 2.812250 2.200098 3.391628 19 H 4.075677 2.700244 2.175573 3.427096 4.605009 6 7 8 9 10 6 C 0.000000 7 H 4.907723 0.000000 8 H 2.161875 5.499455 0.000000 9 H 3.415280 3.627788 2.483797 0.000000 10 C 4.264205 1.096074 4.656318 2.749256 0.000000 11 C 3.794442 2.694915 5.347339 4.609224 2.740985 12 H 2.155360 4.929569 4.306278 4.983381 4.624273 13 H 1.088119 5.986597 2.481150 4.307123 5.349100 14 H 4.093413 3.762583 5.923223 5.539009 3.834288 15 S 4.952553 2.537171 5.618436 4.113748 2.026221 16 O 4.432330 2.909403 5.702113 4.740500 2.689244 17 O 6.339881 2.900784 6.844199 5.011877 2.734867 18 H 4.595327 2.214033 5.994485 4.927637 2.699281 19 H 4.860479 1.760784 4.774005 2.477138 1.092130 11 12 13 14 15 11 C 0.000000 12 H 2.784913 0.000000 13 H 4.682612 2.489418 0.000000 14 H 1.100965 2.519001 4.797788 0.000000 15 S 2.783374 4.902508 5.931627 3.597165 0.000000 16 O 1.517326 3.731456 5.322387 2.046113 1.629805 17 O 3.858613 6.261361 7.345001 4.653258 1.448276 18 H 1.100078 3.655067 5.526818 1.810225 3.060900 19 H 3.831829 5.552703 5.927479 4.922452 2.587533 16 17 18 19 16 O 0.000000 17 O 2.747596 0.000000 18 H 2.116599 3.789999 0.000000 19 H 3.641590 2.939227 3.743445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531005 0.7182472 0.6039487 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8577624241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= -0.000047 -0.000007 -0.000164 Rot= 1.000000 -0.000021 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574374223133E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001581758 0.001414131 0.001799674 2 6 -0.001414565 0.000139313 0.002423478 3 6 -0.002651152 -0.001604701 -0.008870442 4 6 -0.003472859 -0.001627581 -0.008609929 5 6 -0.002962431 0.000171776 0.003118851 6 6 0.000048004 -0.001298175 0.002727373 7 1 0.000471492 -0.000774729 -0.000147963 8 1 -0.000033884 -0.000025418 0.000148451 9 1 0.000116770 -0.000029535 0.000173711 10 6 -0.014925929 0.006196507 -0.019771076 11 6 -0.018360157 -0.005794128 -0.017490482 12 1 -0.000165385 -0.000012839 0.000267022 13 1 -0.000103614 0.000189175 0.000206565 14 1 -0.000603467 -0.000183800 -0.000843467 15 16 0.025859455 -0.020605739 0.024891804 16 8 0.014911512 0.016519146 0.017863533 17 8 0.001851750 0.006556443 0.003809999 18 1 0.000826858 0.000484302 -0.000069319 19 1 -0.000974155 0.000285851 -0.001627783 ------------------------------------------------------------------- Cartesian Forces: Max 0.025859455 RMS 0.008526613 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 = 0.000006457 at pt 29 Maximum DWI gradient std dev = 0.003695617 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 = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 3.50098 # 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 2.781457 -1.117187 -0.427177 2 6 0 1.596508 -1.542436 0.167088 3 6 0 0.645217 -0.599092 0.605927 4 6 0 0.929939 0.776673 0.473636 5 6 0 2.143539 1.196729 -0.098802 6 6 0 3.059338 0.253189 -0.560823 7 1 0 -1.116884 -0.547106 1.881462 8 1 0 3.496547 -1.849756 -0.800393 9 1 0 1.385110 -2.605431 0.265052 10 6 0 -0.735962 -0.980840 0.947512 11 6 0 -0.240508 1.690557 0.656294 12 1 0 2.349642 2.259965 -0.213839 13 1 0 3.984753 0.573208 -1.035542 14 1 0 -0.047204 2.744181 0.392207 15 16 0 -1.862875 -0.219938 -0.510867 16 8 0 -1.240346 1.295034 -0.369251 17 8 0 -3.202882 -0.622862 -0.130445 18 1 0 -0.722695 1.630754 1.645054 19 1 0 -0.920384 -2.057563 1.003681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392153 0.000000 3 C 2.428836 1.409763 0.000000 4 C 2.797550 2.432397 1.411134 0.000000 5 C 2.422597 2.805881 2.442659 1.406043 0.000000 6 C 1.404638 2.427755 2.813479 2.424558 1.393707 7 H 4.566385 3.360396 2.175935 2.814933 4.194373 8 H 1.089634 2.154208 3.416428 3.886999 3.406455 9 H 2.154956 1.088230 2.165417 3.418964 3.894101 10 C 3.778968 2.522870 1.473115 2.467516 3.758737 11 C 4.264928 3.750493 2.455512 1.496160 2.549062 12 H 3.411324 3.894942 3.428015 2.165256 1.089121 13 H 2.162282 3.409690 3.901436 3.413342 2.157853 14 H 4.856220 4.596472 3.420906 2.198301 2.726729 15 S 4.730948 3.765097 2.771554 3.124466 4.269436 16 O 4.690103 4.048042 2.845002 2.385224 3.396098 17 O 6.012048 4.895742 3.917994 4.404977 5.647666 18 H 4.911660 4.199075 2.814815 2.198380 3.383003 19 H 4.078638 2.701849 2.176340 3.426009 4.603641 6 7 8 9 10 6 C 0.000000 7 H 4.903678 0.000000 8 H 2.161232 5.492995 0.000000 9 H 3.414208 3.620699 2.482818 0.000000 10 C 4.266404 1.097947 4.660936 2.757535 0.000000 11 C 3.799524 2.697445 5.349892 4.609905 2.732516 12 H 2.156668 4.928158 4.306884 4.983145 4.623041 13 H 1.088193 5.982534 2.482820 4.307370 5.350955 14 H 4.094375 3.767581 5.923236 5.539499 3.828646 15 S 4.945151 2.527208 5.609236 4.103905 1.993935 16 O 4.428253 2.911088 5.702083 4.744364 2.677288 17 O 6.337830 2.899120 6.843716 5.013648 2.715849 18 H 4.589918 2.225837 5.991342 4.928744 2.703177 19 H 4.860600 1.758008 4.775683 2.482143 1.093847 11 12 13 14 15 11 C 0.000000 12 H 2.791100 0.000000 13 H 4.686535 2.488761 0.000000 14 H 1.103282 2.519252 4.796694 0.000000 15 S 2.764838 4.897289 5.924450 3.591407 0.000000 16 O 1.485886 3.720653 5.316638 2.025694 1.644000 17 O 3.840121 6.256850 7.342471 4.644185 1.450065 18 H 1.101693 3.645634 5.519426 1.807106 3.061546 19 H 3.825090 5.551259 5.927880 4.918648 2.561057 16 17 18 19 16 O 0.000000 17 O 2.754433 0.000000 18 H 2.106679 3.792428 0.000000 19 H 3.636926 2.924792 3.748883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633654 0.7208295 0.6048063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1539611035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000036 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611768986961E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.56D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.10D-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 0.001178158 0.000955804 0.002198415 2 6 -0.001181883 -0.000208463 0.001780358 3 6 -0.003459148 -0.001458891 -0.008773985 4 6 -0.003784739 -0.001312678 -0.007997757 5 6 -0.002405427 0.000127362 0.002460132 6 6 -0.000047978 -0.000713496 0.002876075 7 1 0.000282352 -0.000700269 -0.000301252 8 1 0.000023102 -0.000005367 0.000229192 9 1 0.000123815 -0.000048000 0.000210987 10 6 -0.011978431 0.004435735 -0.016980085 11 6 -0.010907204 -0.002561217 -0.011026575 12 1 -0.000120058 -0.000001554 0.000306436 13 1 -0.000060616 0.000155507 0.000268599 14 1 -0.000276359 -0.000027697 -0.000537478 15 16 0.023747790 -0.018847401 0.021710526 16 8 0.006772629 0.012569806 0.011252132 17 8 0.002320530 0.007088115 0.003874833 18 1 0.000613076 0.000384776 -0.000091626 19 1 -0.000839609 0.000167928 -0.001458929 ------------------------------------------------------------------- Cartesian Forces: Max 0.023747790 RMS 0.006880506 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 = 0.000004917 at pt 33 Maximum DWI gradient std dev = 0.004424448 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 = 0.26858 NET REACTION COORDINATE UP TO THIS POINT = 3.76957 # 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 2.782565 -1.116338 -0.424541 2 6 0 1.595277 -1.542816 0.168656 3 6 0 0.641193 -0.600556 0.596362 4 6 0 0.925754 0.775344 0.465252 5 6 0 2.141184 1.196840 -0.096481 6 6 0 3.059266 0.252638 -0.557594 7 1 0 -1.114403 -0.555570 1.877895 8 1 0 3.497289 -1.849699 -0.796725 9 1 0 1.386689 -2.606184 0.268001 10 6 0 -0.747432 -0.977122 0.930569 11 6 0 -0.249180 1.689284 0.647024 12 1 0 2.348408 2.260018 -0.209622 13 1 0 3.984353 0.574975 -1.031548 14 1 0 -0.049151 2.744469 0.386839 15 16 0 -1.853615 -0.227294 -0.502751 16 8 0 -1.237606 1.303984 -0.362172 17 8 0 -3.200831 -0.616799 -0.127167 18 1 0 -0.716125 1.635282 1.644655 19 1 0 -0.930030 -2.056146 0.986050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394066 0.000000 3 C 2.427704 1.407502 0.000000 4 C 2.796058 2.431069 1.411123 0.000000 5 C 2.422764 2.806070 2.441441 1.403735 0.000000 6 C 1.402983 2.427830 2.811873 2.423078 1.395356 7 H 4.560924 3.352390 2.174044 2.815872 4.191414 8 H 1.089573 2.154945 3.414430 3.885387 3.407457 9 H 2.155858 1.088177 2.164747 3.418494 3.894240 10 C 3.783726 2.527609 1.477084 2.467227 3.758330 11 C 4.267463 3.751976 2.457376 1.499599 2.551301 12 H 3.410933 3.895106 3.427401 2.164176 1.089078 13 H 2.161779 3.410749 3.899831 3.411097 2.158318 14 H 4.856211 4.597016 3.421939 2.198645 2.725127 15 S 4.721301 3.751831 2.751625 3.109213 4.260473 16 O 4.692934 4.051083 2.841821 2.375757 3.390914 17 O 6.011572 4.893635 3.909592 4.395194 5.641573 18 H 4.908545 4.197792 2.817837 2.196873 3.374611 19 H 4.081221 2.703482 2.177003 3.425274 4.602841 6 7 8 9 10 6 C 0.000000 7 H 4.899420 0.000000 8 H 2.160756 5.485988 0.000000 9 H 3.413500 3.612788 2.482044 0.000000 10 C 4.268242 1.099909 4.665039 2.765378 0.000000 11 C 3.802745 2.702411 5.352087 4.612024 2.727338 12 H 2.157772 4.927101 4.307481 4.983267 4.622049 13 H 1.088265 5.978319 2.484233 4.307720 5.352448 14 H 4.094317 3.774688 5.923212 5.541231 3.825373 15 S 4.936572 2.514294 5.599178 4.093012 1.959666 16 O 4.427938 2.913935 5.705593 4.751153 2.667376 17 O 6.334824 2.894340 6.843475 5.015889 2.695886 18 H 4.584232 2.238941 5.988179 4.930217 2.708422 19 H 4.860843 1.755308 4.777244 2.487031 1.095770 11 12 13 14 15 11 C 0.000000 12 H 2.794109 0.000000 13 H 4.688506 2.488222 0.000000 14 H 1.105044 2.517687 4.794547 0.000000 15 S 2.751266 4.891794 5.916513 3.588709 0.000000 16 O 1.464213 3.714401 5.314920 2.012074 1.656514 17 O 3.824871 6.251155 7.339284 4.636315 1.451816 18 H 1.102824 3.635932 5.511878 1.804786 3.061768 19 H 3.821876 5.550411 5.928293 4.917408 2.532635 16 17 18 19 16 O 0.000000 17 O 2.756608 0.000000 18 H 2.099775 3.792755 0.000000 19 H 3.633563 2.909898 3.755816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729578 0.7235851 0.6056611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4284798299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= -0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000054 0.000039 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) = -0.640614950394E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000835517 0.000576476 0.002529372 2 6 -0.001042008 -0.000454261 0.001064731 3 6 -0.003743677 -0.001214175 -0.008411892 4 6 -0.003725144 -0.001047703 -0.007120629 5 6 -0.001867091 0.000066816 0.001756350 6 6 -0.000065700 -0.000294680 0.002926079 7 1 0.000155766 -0.000642510 -0.000346443 8 1 0.000084486 0.000011908 0.000321917 9 1 0.000112550 -0.000056588 0.000229509 10 6 -0.008641142 0.002316067 -0.013314110 11 6 -0.005173707 0.000029240 -0.005961850 12 1 -0.000072865 0.000004301 0.000328545 13 1 -0.000004986 0.000111961 0.000333450 14 1 -0.000040437 0.000078251 -0.000303804 15 16 0.020485357 -0.016385032 0.017104768 16 8 0.000276295 0.009131334 0.006152867 17 8 0.002608586 0.007443870 0.003970928 18 1 0.000441859 0.000303902 -0.000063364 19 1 -0.000623660 0.000020824 -0.001196422 ------------------------------------------------------------------- Cartesian Forces: Max 0.020485357 RMS 0.005428641 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 = 0.000002990 at pt 33 Maximum DWI gradient std dev = 0.004148366 at pt 35 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 = 0.26818 NET REACTION COORDINATE UP TO THIS POINT = 4.03775 # 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 2.783626 -1.115710 -0.420755 2 6 0 1.593845 -1.543579 0.169649 3 6 0 0.636002 -0.602082 0.584786 4 6 0 0.920621 0.774014 0.455745 5 6 0 2.138837 1.196908 -0.094448 6 6 0 3.059229 0.252363 -0.553409 7 1 0 -1.112556 -0.565741 1.873364 8 1 0 3.499270 -1.849405 -0.790427 9 1 0 1.388392 -2.607238 0.271822 10 6 0 -0.757470 -0.975415 0.914250 11 6 0 -0.254129 1.690435 0.640650 12 1 0 2.347560 2.260147 -0.204077 13 1 0 3.984819 0.576496 -1.025316 14 1 0 -0.048791 2.746234 0.382804 15 16 0 -1.843610 -0.235330 -0.494977 16 8 0 -1.239583 1.312403 -0.357167 17 8 0 -3.198013 -0.608685 -0.122819 18 1 0 -0.709885 1.640020 1.644331 19 1 0 -0.938350 -2.056792 0.968238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395431 0.000000 3 C 2.426358 1.405780 0.000000 4 C 2.794655 2.430291 1.411133 0.000000 5 C 2.422896 2.806604 2.440539 1.401999 0.000000 6 C 1.401848 2.428079 2.810265 2.421602 1.396399 7 H 4.554743 3.344161 2.172374 2.817515 4.189364 8 H 1.089546 2.155439 3.412525 3.883903 3.408105 9 H 2.156618 1.088128 2.164415 3.418407 3.894720 10 C 3.786989 2.530993 1.479760 2.467127 3.758331 11 C 4.269541 3.754423 2.459896 1.501351 2.551514 12 H 3.410793 3.895650 3.426965 2.163357 1.089065 13 H 2.161462 3.411658 3.898210 3.409085 2.158489 14 H 4.856223 4.598498 3.423588 2.198802 2.722847 15 S 4.710827 3.737558 2.729262 3.092510 4.251072 16 O 4.699573 4.057398 2.840835 2.370057 3.390587 17 O 6.010478 4.890958 3.898772 4.382891 5.634087 18 H 4.905430 4.197280 2.821536 2.195735 3.366737 19 H 4.082651 2.704282 2.177568 3.425183 4.602710 6 7 8 9 10 6 C 0.000000 7 H 4.895131 0.000000 8 H 2.160380 5.478367 0.000000 9 H 3.413213 3.603802 2.481630 0.000000 10 C 4.269503 1.101734 4.667935 2.771333 0.000000 11 C 3.804230 2.710500 5.354106 4.615615 2.726713 12 H 2.158634 4.926845 4.307976 4.983766 4.621767 13 H 1.088336 5.974134 2.485141 4.308151 5.353471 14 H 4.093369 3.784513 5.923268 5.544139 3.825615 15 S 4.927381 2.500530 5.589176 4.081638 1.927004 16 O 4.431927 2.918703 5.713271 4.760826 2.661399 17 O 6.330868 2.887165 6.843879 5.018473 2.676986 18 H 4.578413 2.253881 5.985074 4.932114 2.715839 19 H 4.860889 1.752950 4.777905 2.490324 1.097729 11 12 13 14 15 11 C 0.000000 12 H 2.794087 0.000000 13 H 4.688814 2.487917 0.000000 14 H 1.106056 2.514599 4.791719 0.000000 15 S 2.743113 4.886505 5.908545 3.589094 0.000000 16 O 1.452470 3.713388 5.318116 2.005347 1.667128 17 O 3.812518 6.244212 7.335682 4.629118 1.453376 18 H 1.103463 3.626175 5.504393 1.803388 3.062500 19 H 3.823243 5.550449 5.928410 4.919665 2.505637 16 17 18 19 16 O 0.000000 17 O 2.753351 0.000000 18 H 2.096165 3.790814 0.000000 19 H 3.633031 2.897154 3.765065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810243 0.7263776 0.6064469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6581386771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000043 -0.000033 -0.000058 Rot= 1.000000 -0.000065 0.000056 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662841107725E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000660752 0.000299609 0.002708425 2 6 -0.000951161 -0.000574068 0.000358566 3 6 -0.003413034 -0.000953526 -0.007644014 4 6 -0.003398532 -0.000774602 -0.006145418 5 6 -0.001439812 0.000017816 0.001120416 6 6 0.000021700 -0.000094716 0.002884977 7 1 0.000111750 -0.000597284 -0.000285630 8 1 0.000139977 0.000020805 0.000405840 9 1 0.000084574 -0.000054765 0.000209778 10 6 -0.005349697 0.000176244 -0.009268653 11 6 -0.002188592 0.001315346 -0.003275728 12 1 -0.000035095 0.000003198 0.000314944 13 1 0.000052748 0.000068054 0.000389970 14 1 0.000059670 0.000118070 -0.000191961 15 16 0.016447306 -0.013360446 0.011734887 16 8 -0.003401657 0.006691736 0.003567531 17 8 0.002638474 0.007569318 0.004040985 18 1 0.000327742 0.000251154 -0.000039573 19 1 -0.000367112 -0.000121944 -0.000885342 ------------------------------------------------------------------- Cartesian Forces: Max 0.016447306 RMS 0.004213795 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 = 0.000001736 at pt 33 Maximum DWI gradient std dev = 0.003462344 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 = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 4.30604 # 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 2.784880 -1.115328 -0.415735 2 6 0 1.592220 -1.544693 0.169702 3 6 0 0.630366 -0.603612 0.571739 4 6 0 0.914743 0.772796 0.445266 5 6 0 2.136473 1.196925 -0.092896 6 6 0 3.059435 0.252217 -0.548146 7 1 0 -1.110316 -0.577967 1.869262 8 1 0 3.502932 -1.848956 -0.780854 9 1 0 1.389882 -2.608521 0.275796 10 6 0 -0.764749 -0.976792 0.900471 11 6 0 -0.257026 1.693176 0.635674 12 1 0 2.347104 2.260274 -0.197734 13 1 0 3.986606 0.577609 -1.016236 14 1 0 -0.047387 2.748882 0.378808 15 16 0 -1.833607 -0.243486 -0.488632 16 8 0 -1.245575 1.320418 -0.352942 17 8 0 -3.194544 -0.598231 -0.117197 18 1 0 -0.703711 1.645172 1.643947 19 1 0 -0.943561 -2.060382 0.952082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396256 0.000000 3 C 2.424642 1.404432 0.000000 4 C 2.793519 2.430158 1.411158 0.000000 5 C 2.423050 2.807426 2.439679 1.400759 0.000000 6 C 1.401104 2.428356 2.808373 2.420242 1.396991 7 H 4.547804 3.335680 2.171220 2.820140 4.188310 8 H 1.089550 2.155679 3.410575 3.882741 3.408502 9 H 2.157281 1.088084 2.164279 3.418740 3.895478 10 C 3.788332 2.532160 1.481105 2.467582 3.758844 11 C 4.271575 3.757744 2.463086 1.502132 2.550670 12 H 3.410844 3.896490 3.426532 2.162798 1.089067 13 H 2.161198 3.412286 3.896318 3.407408 2.158495 14 H 4.856454 4.600741 3.425753 2.198869 2.720353 15 S 4.700622 3.723283 2.706518 3.075455 4.241807 16 O 4.709711 4.066337 2.841845 2.367277 3.394278 17 O 6.009163 4.887864 3.886464 4.368332 5.625204 18 H 4.902338 4.197611 2.826026 2.194828 3.359196 19 H 4.082319 2.703375 2.178092 3.425939 4.603112 6 7 8 9 10 6 C 0.000000 7 H 4.890796 0.000000 8 H 2.160040 5.469971 0.000000 9 H 3.413226 3.593504 2.481618 0.000000 10 C 4.270051 1.103193 4.669113 2.774021 0.000000 11 C 3.804827 2.721752 5.356355 4.620218 2.730683 12 H 2.159282 4.927660 4.308334 4.984543 4.622583 13 H 1.088409 5.969930 2.485471 4.308567 5.353998 14 H 4.092056 3.797261 5.923655 5.547803 3.829802 15 S 4.918447 2.488914 5.580464 4.070457 1.899948 16 O 4.439850 2.925808 5.725064 4.772579 2.660716 17 O 6.326234 2.879312 6.845505 5.021222 2.661365 18 H 4.572402 2.271220 5.982009 4.934458 2.726019 19 H 4.860327 1.751165 4.776931 2.490537 1.099456 11 12 13 14 15 11 C 0.000000 12 H 2.792430 0.000000 13 H 4.688466 2.487826 0.000000 14 H 1.106545 2.510921 4.788911 0.000000 15 S 2.738674 4.881781 5.901478 3.591281 0.000000 16 O 1.446907 3.716822 5.326110 2.002904 1.676302 17 O 3.800839 6.235977 7.332107 4.621016 1.454633 18 H 1.103832 3.616298 5.496848 1.802641 3.064570 19 H 3.828922 5.551452 5.927885 4.925524 2.483737 16 17 18 19 16 O 0.000000 17 O 2.745045 0.000000 18 H 2.094433 3.786653 0.000000 19 H 3.636496 2.889319 3.777213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872178 0.7290475 0.6070987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8350558475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000126 -0.000079 0.000036 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680110603047E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000698768 0.000106444 0.002693550 2 6 -0.000797654 -0.000594085 -0.000246848 3 6 -0.002638307 -0.000751726 -0.006450182 4 6 -0.002943680 -0.000526820 -0.005227223 5 6 -0.001151059 -0.000015072 0.000601277 6 6 0.000196703 -0.000047259 0.002799464 7 1 0.000123364 -0.000548299 -0.000180989 8 1 0.000180871 0.000022956 0.000454479 9 1 0.000050637 -0.000047467 0.000146606 10 6 -0.002640285 -0.001486793 -0.005680849 11 6 -0.001180291 0.001514807 -0.002290200 12 1 -0.000017231 -0.000002585 0.000259356 13 1 0.000099681 0.000036194 0.000429706 14 1 0.000057811 0.000108851 -0.000178377 15 16 0.012319190 -0.010191850 0.006786980 16 8 -0.004903606 0.004965774 0.002730620 17 8 0.002424316 0.007461062 0.003988246 18 1 0.000258008 0.000214395 -0.000038389 19 1 -0.000137237 -0.000218528 -0.000597227 ------------------------------------------------------------------- Cartesian Forces: Max 0.012319190 RMS 0.003219803 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 = 0.000001002 at pt 33 Maximum DWI gradient std dev = 0.003494720 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 = 0.26834 NET REACTION COORDINATE UP TO THIS POINT = 4.57438 # 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 2.786774 -1.115205 -0.409624 2 6 0 1.590665 -1.546086 0.168566 3 6 0 0.625219 -0.605193 0.558331 4 6 0 0.908411 0.771728 0.434026 5 6 0 2.134029 1.196878 -0.092016 6 6 0 3.060176 0.252075 -0.541698 7 1 0 -1.106876 -0.592004 1.866468 8 1 0 3.508568 -1.848444 -0.768140 9 1 0 1.390926 -2.609964 0.278646 10 6 0 -0.768655 -0.981459 0.890203 11 6 0 -0.259466 1.696375 0.630729 12 1 0 2.346721 2.260315 -0.191733 13 1 0 3.990024 0.578407 -1.003966 14 1 0 -0.046351 2.751589 0.373449 15 16 0 -1.824360 -0.251160 -0.484370 16 8 0 -1.254688 1.327880 -0.348391 17 8 0 -3.190729 -0.585387 -0.110320 18 1 0 -0.697417 1.650695 1.643248 19 1 0 -0.944846 -2.066916 0.938634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396652 0.000000 3 C 2.422678 1.403311 0.000000 4 C 2.792939 2.430679 1.411227 0.000000 5 C 2.423361 2.808380 2.438631 1.399862 0.000000 6 C 1.400588 2.428440 2.806063 2.419126 1.397360 7 H 4.540357 3.327142 2.170611 2.823657 4.187986 8 H 1.089569 2.155735 3.408651 3.882180 3.408884 9 H 2.157871 1.088048 2.164171 3.419474 3.896362 10 C 3.787942 2.530998 1.481418 2.468666 3.759718 11 C 4.273978 3.761666 2.466804 1.502531 2.549642 12 H 3.411049 3.897450 3.425974 2.162452 1.089073 13 H 2.160874 3.412510 3.894046 3.406103 2.158443 14 H 4.857149 4.603456 3.428290 2.198884 2.718059 15 S 4.691984 3.710196 2.685704 3.059050 4.233155 16 O 4.722905 4.077127 2.844815 2.366533 3.400926 17 O 6.008396 4.884921 3.874138 4.352128 5.615145 18 H 4.899395 4.198740 2.831156 2.193965 3.351743 19 H 4.080262 2.700572 2.178617 3.427403 4.603701 6 7 8 9 10 6 C 0.000000 7 H 4.886314 0.000000 8 H 2.159748 5.460965 0.000000 9 H 3.413301 3.582229 2.481951 0.000000 10 C 4.269882 1.104157 4.668662 2.773052 0.000000 11 C 3.805339 2.735294 5.359166 4.625182 2.738137 12 H 2.159750 4.929427 4.308600 4.985420 4.624419 13 H 1.088486 5.965539 2.485361 4.308841 5.354072 14 H 4.090913 3.812274 5.924608 5.551666 3.837240 15 S 4.910725 2.481411 5.574224 4.060076 1.880772 16 O 4.451155 2.934860 5.740544 4.785297 2.665219 17 O 6.321491 2.872312 6.848987 5.024119 2.650352 18 H 4.566140 2.290673 5.979054 4.937259 2.738684 19 H 4.858941 1.749999 4.774276 2.487231 1.100730 11 12 13 14 15 11 C 0.000000 12 H 2.790462 0.000000 13 H 4.688310 2.487767 0.000000 14 H 1.106837 2.507503 4.786681 0.000000 15 S 2.735915 4.877607 5.896205 3.593560 0.000000 16 O 1.443929 3.723456 5.338399 2.002019 1.684157 17 O 3.787862 6.226395 7.329137 4.610484 1.455536 18 H 1.104121 3.606323 5.489048 1.802288 3.068194 19 H 3.837566 5.553114 5.926583 4.934037 2.468898 16 17 18 19 16 O 0.000000 17 O 2.732311 0.000000 18 H 2.093176 3.780433 0.000000 19 H 3.643773 2.887771 3.791878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918657 0.7313929 0.6075452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9602586946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693748198156E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.04D-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 0.000894642 -0.000015002 0.002516085 2 6 -0.000517783 -0.000558178 -0.000668964 3 6 -0.001750125 -0.000642475 -0.005047310 4 6 -0.002448645 -0.000376814 -0.004406596 5 6 -0.000957772 -0.000049039 0.000186047 6 6 0.000421132 -0.000041042 0.002699125 7 1 0.000140083 -0.000480789 -0.000098460 8 1 0.000203532 0.000024899 0.000454549 9 1 0.000025904 -0.000041809 0.000059261 10 6 -0.000866422 -0.002326810 -0.003234297 11 6 -0.000966072 0.001190842 -0.001980772 12 1 -0.000020904 -0.000007974 0.000174133 13 1 0.000129323 0.000022412 0.000449175 14 1 0.000017439 0.000074925 -0.000199820 15 16 0.008733885 -0.007406344 0.003270072 16 8 -0.005299131 0.003575285 0.002501649 17 8 0.002034761 0.007130210 0.003763027 18 1 0.000212026 0.000177631 -0.000048311 19 1 0.000014127 -0.000249928 -0.000388594 ------------------------------------------------------------------- Cartesian Forces: Max 0.008733885 RMS 0.002489197 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003274022 at pt 36 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 = 0.26837 NET REACTION COORDINATE UP TO THIS POINT = 4.84275 # 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 2.789749 -1.115286 -0.402767 2 6 0 1.589667 -1.547654 0.166302 3 6 0 0.621271 -0.606945 0.545773 4 6 0 0.902044 0.770679 0.422457 5 6 0 2.131510 1.196721 -0.091981 6 6 0 3.061748 0.251950 -0.534104 7 1 0 -1.102332 -0.606799 1.864744 8 1 0 3.516148 -1.847839 -0.753340 9 1 0 1.391668 -2.611540 0.279222 10 6 0 -0.769657 -0.988430 0.882894 11 6 0 -0.262139 1.699125 0.625272 12 1 0 2.345862 2.260221 -0.187441 13 1 0 3.995132 0.579225 -0.988709 14 1 0 -0.046439 2.753640 0.366195 15 16 0 -1.816449 -0.257934 -0.482042 16 8 0 -1.266070 1.334322 -0.343209 17 8 0 -3.187038 -0.570567 -0.102517 18 1 0 -0.691041 1.656149 1.642088 19 1 0 -0.942866 -2.075324 0.927674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396774 0.000000 3 C 2.420834 1.402399 0.000000 4 C 2.793078 2.431689 1.411343 0.000000 5 C 2.423890 2.809252 2.437369 1.399195 0.000000 6 C 1.400202 2.428202 2.803527 2.418348 1.397643 7 H 4.533041 3.319153 2.170367 2.827572 4.187982 8 H 1.089584 2.155732 3.407026 3.882354 3.409394 9 H 2.158359 1.088029 2.164015 3.420475 3.897179 10 C 3.786606 2.528368 1.481169 2.470031 3.760590 11 C 4.276890 3.765822 2.470768 1.502820 2.548807 12 H 3.411370 3.898317 3.425268 2.162249 1.089078 13 H 2.160472 3.412319 3.891603 3.405178 2.158358 14 H 4.858380 4.606293 3.430980 2.198846 2.716135 15 S 4.685978 3.699372 2.668462 3.044071 4.225464 16 O 4.738544 4.089086 2.849713 2.367416 3.409634 17 O 6.009064 4.883019 3.863265 4.335335 5.604496 18 H 4.896751 4.200467 2.836488 2.193052 3.344378 19 H 4.077274 2.696636 2.179107 3.429092 4.604103 6 7 8 9 10 6 C 0.000000 7 H 4.881750 0.000000 8 H 2.159550 5.452055 0.000000 9 H 3.413244 3.571121 2.482506 0.000000 10 C 4.269202 1.104692 4.667330 2.769518 0.000000 11 C 3.806139 2.749455 5.362553 4.629974 2.747162 12 H 2.160052 4.931664 4.308825 4.986212 4.626641 13 H 1.088568 5.960955 2.485048 4.308903 5.353845 14 H 4.090211 3.827938 5.926129 5.555257 3.846182 15 S 4.905048 2.477716 5.571175 4.051049 1.868810 16 O 4.465197 2.944455 5.758817 4.798001 2.673001 17 O 6.317446 2.866605 6.854757 5.027508 2.643743 18 H 4.559716 2.310772 5.976324 4.940470 2.752518 19 H 4.856946 1.749313 4.770782 2.481546 1.101519 11 12 13 14 15 11 C 0.000000 12 H 2.788727 0.000000 13 H 4.688653 2.487543 0.000000 14 H 1.107091 2.504612 4.785201 0.000000 15 S 2.733515 4.873677 5.893387 3.594721 0.000000 16 O 1.441844 3.731971 5.354166 2.001304 1.690405 17 O 3.773091 6.215590 7.327409 4.597109 1.456123 18 H 1.104409 3.596506 5.480973 1.802194 3.072814 19 H 3.847246 5.554832 5.924776 4.943454 2.460356 16 17 18 19 16 O 0.000000 17 O 2.715999 0.000000 18 H 2.091801 3.772521 0.000000 19 H 3.653120 2.891693 3.807583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959007 0.7332129 0.6077205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0413606153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000278 -0.000172 0.000133 Rot= 1.000000 -0.000034 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704852666096E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001131733 -0.000059120 0.002264182 2 6 -0.000163854 -0.000498420 -0.000873198 3 6 -0.001013376 -0.000607718 -0.003779391 4 6 -0.001964181 -0.000338420 -0.003677062 5 6 -0.000805080 -0.000090911 -0.000132136 6 6 0.000649588 -0.000009298 0.002575171 7 1 0.000137392 -0.000399311 -0.000059556 8 1 0.000210551 0.000029263 0.000417978 9 1 0.000019523 -0.000039786 -0.000019349 10 6 0.000027481 -0.002428796 -0.001968333 11 6 -0.000906471 0.000747819 -0.001821824 12 1 -0.000036804 -0.000009669 0.000084020 13 1 0.000142794 0.000023013 0.000448142 14 1 -0.000018335 0.000036735 -0.000212832 15 16 0.005929186 -0.005301122 0.001348326 16 8 -0.005151317 0.002437298 0.002323159 17 8 0.001551450 0.006603479 0.003410222 18 1 0.000178037 0.000137772 -0.000059222 19 1 0.000081683 -0.000232809 -0.000268297 ------------------------------------------------------------------- Cartesian Forces: Max 0.006603479 RMS 0.001983631 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 = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003183975 at pt 36 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 = 0.26868 NET REACTION COORDINATE UP TO THIS POINT = 5.11142 # 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 2.794063 -1.115413 -0.395416 2 6 0 1.589651 -1.549310 0.163234 3 6 0 0.618685 -0.609004 0.534509 4 6 0 0.896008 0.769433 0.410928 5 6 0 2.128985 1.196415 -0.092845 6 6 0 3.064362 0.251968 -0.525497 7 1 0 -1.097217 -0.621331 1.863256 8 1 0 3.525463 -1.847003 -0.737505 9 1 0 1.392627 -2.613255 0.277282 10 6 0 -0.768828 -0.996365 0.877101 11 6 0 -0.265075 1.700974 0.619270 12 1 0 2.344102 2.260010 -0.185663 13 1 0 4.001809 0.580436 -0.970981 14 1 0 -0.047617 2.754681 0.357327 15 16 0 -1.810143 -0.263756 -0.480966 16 8 0 -1.278872 1.339464 -0.337552 17 8 0 -3.183932 -0.554373 -0.094142 18 1 0 -0.684625 1.661073 1.640432 19 1 0 -0.939046 -2.084335 0.918086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.419396 1.401711 0.000000 4 C 2.793823 2.432913 1.411478 0.000000 5 C 2.424546 2.809887 2.436004 1.398690 0.000000 6 C 1.399897 2.427699 2.801110 2.417937 1.397890 7 H 4.526342 3.312171 2.170263 2.831330 4.187949 8 H 1.089585 2.155765 3.405880 3.883127 3.410004 9 H 2.158722 1.088028 2.163833 3.421560 3.897795 10 C 3.785190 2.525426 1.480747 2.471243 3.761171 11 C 4.280181 3.769923 2.474715 1.503093 2.548179 12 H 3.411735 3.898954 3.424463 2.162109 1.089093 13 H 2.160054 3.411858 3.889318 3.404614 2.158245 14 H 4.859979 4.608976 3.433618 2.198752 2.714489 15 S 4.683092 3.691374 2.655107 3.030875 4.218942 16 O 4.755898 4.101734 2.856176 2.369653 3.419625 17 O 6.011818 4.882953 3.854618 4.318965 5.593956 18 H 4.894367 4.202500 2.841643 2.192055 3.337149 19 H 4.074334 2.692649 2.179509 3.430543 4.604141 6 7 8 9 10 6 C 0.000000 7 H 4.877246 0.000000 8 H 2.159454 5.443840 0.000000 9 H 3.413013 3.561235 2.483128 0.000000 10 C 4.268367 1.104985 4.665991 2.765140 0.000000 11 C 3.807264 2.762800 5.366299 4.634383 2.756063 12 H 2.160207 4.933849 4.309025 4.986816 4.628583 13 H 1.088649 5.956275 2.484730 4.308789 5.353568 14 H 4.089910 3.842778 5.927990 5.558368 3.854953 15 S 4.901913 2.476186 5.571461 4.043862 1.861558 16 O 4.481256 2.953180 5.778856 4.810293 2.681721 17 O 6.314857 2.861864 6.863001 5.032081 2.640340 18 H 4.553211 2.330076 5.973779 4.943990 2.766179 19 H 4.854845 1.748927 4.767510 2.475295 1.101967 11 12 13 14 15 11 C 0.000000 12 H 2.787157 0.000000 13 H 4.689436 2.487104 0.000000 14 H 1.107340 2.501971 4.784308 0.000000 15 S 2.730918 4.869737 5.893349 3.594467 0.000000 16 O 1.440132 3.741178 5.372425 2.000421 1.695031 17 O 3.757029 6.203892 7.327449 4.581499 1.456498 18 H 1.104711 3.586995 5.472653 1.802253 3.077676 19 H 3.856434 5.556136 5.922975 4.952290 2.455740 16 17 18 19 16 O 0.000000 17 O 2.697243 0.000000 18 H 2.090211 3.763440 0.000000 19 H 3.662582 2.899120 3.822904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003608 0.7344011 0.6075824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0897772458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 0.000088 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714117040258E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001319500 -0.000036450 0.002019180 2 6 0.000172020 -0.000428891 -0.000898297 3 6 -0.000505354 -0.000605864 -0.002842484 4 6 -0.001521556 -0.000362439 -0.003048038 5 6 -0.000656974 -0.000126856 -0.000346515 6 6 0.000836177 0.000055044 0.002409655 7 1 0.000122765 -0.000320594 -0.000050213 8 1 0.000207969 0.000034812 0.000369344 9 1 0.000028881 -0.000037762 -0.000068301 10 6 0.000369253 -0.002154631 -0.001440572 11 6 -0.000812573 0.000364313 -0.001663345 12 1 -0.000052126 -0.000008863 0.000011062 13 1 0.000143820 0.000030080 0.000429178 14 1 -0.000036323 0.000005245 -0.000207567 15 16 0.003762171 -0.003810773 0.000505520 16 8 -0.004671077 0.001572844 0.002081169 17 8 0.001045593 0.005927254 0.003014691 18 1 0.000152026 0.000099903 -0.000066833 19 1 0.000095808 -0.000196371 -0.000207634 ------------------------------------------------------------------- Cartesian Forces: Max 0.005927254 RMS 0.001613151 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003656957 at pt 36 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 = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 5.38036 # 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 2.799796 -1.115393 -0.387597 2 6 0 1.590847 -1.550986 0.159748 3 6 0 0.617273 -0.611452 0.524246 4 6 0 0.890527 0.767827 0.399570 5 6 0 2.126580 1.195970 -0.094519 6 6 0 3.068104 0.252279 -0.516045 7 1 0 -1.091835 -0.635175 1.861355 8 1 0 3.536377 -1.845779 -0.721014 9 1 0 1.394405 -2.615095 0.273394 10 6 0 -0.767063 -1.004424 0.871604 11 6 0 -0.268044 1.701818 0.612840 12 1 0 2.341380 2.259740 -0.186417 13 1 0 4.009869 0.582293 -0.951342 14 1 0 -0.049459 2.754669 0.347389 15 16 0 -1.805609 -0.268730 -0.480503 16 8 0 -1.292270 1.343315 -0.331676 17 8 0 -3.181780 -0.537373 -0.085378 18 1 0 -0.678099 1.665209 1.638314 19 1 0 -0.934520 -2.093218 0.908782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396741 0.000000 3 C 2.418434 1.401224 0.000000 4 C 2.794899 2.434103 1.411604 0.000000 5 C 2.425183 2.810236 2.434677 1.398305 0.000000 6 C 1.399648 2.427086 2.799074 2.417847 1.398107 7 H 4.520309 3.306200 2.170132 2.834606 4.187688 8 H 1.089579 2.155859 3.405203 3.884220 3.410610 9 H 2.158968 1.088041 2.163665 3.422569 3.898161 10 C 3.784229 2.522937 1.480361 2.472104 3.761422 11 C 4.283596 3.773792 2.478478 1.503366 2.547639 12 H 3.412058 3.899328 3.423643 2.161979 1.089124 13 H 2.159681 3.411314 3.887428 3.404361 2.158129 14 H 4.861670 4.611342 3.436070 2.198598 2.712927 15 S 4.683506 3.686464 2.645248 3.019625 4.213840 16 O 4.774241 4.114710 2.863577 2.372870 3.430232 17 O 6.017034 4.885229 3.848367 4.303767 5.584196 18 H 4.892015 4.204543 2.846457 2.190974 3.330033 19 H 4.072083 2.689339 2.179807 3.431571 4.603879 6 7 8 9 10 6 C 0.000000 7 H 4.872853 0.000000 8 H 2.159430 5.436408 0.000000 9 H 3.412670 3.552899 2.483695 0.000000 10 C 4.267714 1.105183 4.665180 2.761170 0.000000 11 C 3.808599 2.774700 5.370124 4.638394 2.764005 12 H 2.160250 4.935673 4.309187 4.987204 4.629966 13 H 1.088721 5.951544 2.484508 4.308587 5.353492 14 H 4.089825 3.856123 5.929909 5.560987 3.862710 15 S 4.901612 2.475491 5.575101 4.039044 1.856884 16 O 4.498579 2.960403 5.799805 4.822172 2.689908 17 O 6.314275 2.857832 6.873834 5.038562 2.639092 18 H 4.546611 2.347912 5.971203 4.947654 2.778974 19 H 4.853090 1.748724 4.765121 2.469810 1.102224 11 12 13 14 15 11 C 0.000000 12 H 2.785530 0.000000 13 H 4.690473 2.486522 0.000000 14 H 1.107582 2.499202 4.783728 0.000000 15 S 2.728107 4.865918 5.896246 3.593106 0.000000 16 O 1.438636 3.750246 5.392199 1.999407 1.698340 17 O 3.740500 6.191877 7.329622 4.564676 1.456756 18 H 1.105026 3.577759 5.464070 1.802387 3.082335 19 H 3.864463 5.556907 5.921604 4.959889 2.453093 16 17 18 19 16 O 0.000000 17 O 2.677293 0.000000 18 H 2.088464 3.753785 0.000000 19 H 3.671033 2.908468 3.837153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058860 0.7349208 0.6070989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1131007680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000354 -0.000193 0.000072 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721917325455E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001426704 0.000022817 0.001817847 2 6 0.000436998 -0.000355079 -0.000814495 3 6 -0.000192798 -0.000603691 -0.002230357 4 6 -0.001136714 -0.000397077 -0.002531070 5 6 -0.000500082 -0.000143179 -0.000458865 6 6 0.000953262 0.000132794 0.002200881 7 1 0.000107507 -0.000256260 -0.000052695 8 1 0.000200009 0.000040525 0.000325996 9 1 0.000045608 -0.000033558 -0.000086648 10 6 0.000446997 -0.001792721 -0.001249516 11 6 -0.000665746 0.000087631 -0.001483471 12 1 -0.000059140 -0.000007868 -0.000034900 13 1 0.000135689 0.000037624 0.000396517 14 1 -0.000039320 -0.000016310 -0.000189033 15 16 0.002039961 -0.002734657 0.000209742 16 8 -0.003988132 0.000956691 0.001786889 17 8 0.000569630 0.005153800 0.002641296 18 1 0.000132341 0.000067680 -0.000070116 19 1 0.000087226 -0.000159161 -0.000178003 ------------------------------------------------------------------- Cartesian Forces: Max 0.005153800 RMS 0.001321486 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004439473 at pt 72 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 = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 5.64939 # 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 2.806929 -1.115065 -0.379190 2 6 0 1.593331 -1.552620 0.156167 3 6 0 0.616750 -0.614300 0.514434 4 6 0 0.885742 0.765799 0.388353 5 6 0 2.124470 1.195446 -0.096812 6 6 0 3.072953 0.252997 -0.505938 7 1 0 -1.086209 -0.648426 1.858714 8 1 0 3.548852 -1.844048 -0.703691 9 1 0 1.397464 -2.617002 0.268417 10 6 0 -0.764892 -1.012297 0.865652 11 6 0 -0.270753 1.701732 0.606128 12 1 0 2.337962 2.259483 -0.189162 13 1 0 4.019079 0.584898 -0.930351 14 1 0 -0.051492 2.753723 0.336904 15 16 0 -1.803044 -0.272918 -0.480246 16 8 0 -1.305491 1.346002 -0.325856 17 8 0 -3.180859 -0.520133 -0.076240 18 1 0 -0.671335 1.668434 1.635790 19 1 0 -0.929878 -2.101752 0.898942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.417895 1.400897 0.000000 4 C 2.796021 2.435089 1.411710 0.000000 5 C 2.425685 2.810333 2.433520 1.398008 0.000000 6 C 1.399438 2.426503 2.797552 2.417977 1.398290 7 H 4.514697 3.300934 2.169867 2.837356 4.187171 8 H 1.089572 2.156003 3.404898 3.885359 3.411113 9 H 2.159120 1.088060 2.163529 3.423389 3.898293 10 C 3.783926 2.521217 1.480098 2.472657 3.761499 11 C 4.286878 3.777311 2.481949 1.503621 2.547065 12 H 3.412275 3.899469 3.422900 2.161841 1.089166 13 H 2.159389 3.410829 3.886042 3.404336 2.158031 14 H 4.863218 4.613318 3.438261 2.198385 2.711300 15 S 4.687352 3.684837 2.638433 3.010476 4.210520 16 O 4.792879 4.127653 2.871215 2.376601 3.440896 17 O 6.024892 4.890085 3.844424 4.290305 5.575855 18 H 4.889411 4.206327 2.850873 2.189827 3.322974 19 H 4.070737 2.686977 2.180004 3.432205 4.603486 6 7 8 9 10 6 C 0.000000 7 H 4.868549 0.000000 8 H 2.159440 5.429477 0.000000 9 H 3.412299 3.545838 2.484134 0.000000 10 C 4.267467 1.105359 4.665087 2.758179 0.000000 11 C 3.809973 2.785172 5.373784 4.642032 2.770826 12 H 2.160219 4.937072 4.309288 4.987386 4.630861 13 H 1.088779 5.946759 2.484405 4.308373 5.353787 14 H 4.089765 3.867966 5.931679 5.563170 3.869292 15 S 4.904344 2.474993 5.582219 4.037137 1.853613 16 O 4.516399 2.966171 5.820981 4.833687 2.696945 17 O 6.316054 2.854482 6.887340 5.047444 2.639372 18 H 4.539841 2.364245 5.968307 4.951223 2.790732 19 H 4.851926 1.748645 4.763808 2.465678 1.102380 11 12 13 14 15 11 C 0.000000 12 H 2.783696 0.000000 13 H 4.691561 2.485911 0.000000 14 H 1.107810 2.496099 4.783230 0.000000 15 S 2.725319 4.862686 5.902165 3.591131 0.000000 16 O 1.437296 3.758708 5.412554 1.998360 1.700675 17 O 3.724383 6.180324 7.334147 4.547721 1.456953 18 H 1.105342 3.568705 5.455192 1.802543 3.086620 19 H 3.871263 5.557259 5.920860 4.966195 2.451370 16 17 18 19 16 O 0.000000 17 O 2.657400 0.000000 18 H 2.086665 3.744141 0.000000 19 H 3.678073 2.918804 3.850207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127051 0.7347632 0.6062420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1138535936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000393 -0.000191 0.000038 Rot= 1.000000 -0.000014 0.000093 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728496236448E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001456724 0.000088456 0.001661133 2 6 0.000617832 -0.000280722 -0.000682120 3 6 -0.000016399 -0.000584861 -0.001849235 4 6 -0.000813737 -0.000414495 -0.002116421 5 6 -0.000338411 -0.000139440 -0.000485570 6 6 0.000999659 0.000203145 0.001964557 7 1 0.000095324 -0.000209528 -0.000058228 8 1 0.000188066 0.000045760 0.000293041 9 1 0.000062077 -0.000027773 -0.000084040 10 6 0.000419917 -0.001467974 -0.001190764 11 6 -0.000492002 -0.000089570 -0.001293219 12 1 -0.000056753 -0.000007422 -0.000055528 13 1 0.000121793 0.000042812 0.000355215 14 1 -0.000033866 -0.000028585 -0.000164047 15 16 0.000662514 -0.001913924 0.000149428 16 8 -0.003222228 0.000534798 0.001462078 17 8 0.000159835 0.004335433 0.002328039 18 1 0.000116837 0.000041806 -0.000069726 19 1 0.000072819 -0.000127917 -0.000164595 ------------------------------------------------------------------- Cartesian Forces: Max 0.004335433 RMS 0.001087750 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005384528 at pt 36 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 = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 5.91842 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.815355 -1.114340 -0.370060 2 6 0 1.597061 -1.554150 0.152738 3 6 0 0.616862 -0.617482 0.504584 4 6 0 0.881753 0.763379 0.377235 5 6 0 2.122852 1.194919 -0.099468 6 6 0 3.078809 0.254171 -0.495379 7 1 0 -1.080292 -0.661457 1.855170 8 1 0 3.562814 -1.841764 -0.685207 9 1 0 1.402024 -2.618896 0.263138 10 6 0 -0.762596 -1.019940 0.858786 11 6 0 -0.272947 1.700854 0.599274 12 1 0 2.334285 2.259301 -0.193120 13 1 0 4.029174 0.588227 -0.908587 14 1 0 -0.053346 2.752033 0.326322 15 16 0 -1.802641 -0.276289 -0.479964 16 8 0 -1.317842 1.347677 -0.320411 17 8 0 -3.181338 -0.503275 -0.066615 18 1 0 -0.664277 1.670684 1.632906 19 1 0 -0.925360 -2.109954 0.887874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396778 0.000000 3 C 2.417694 1.400691 0.000000 4 C 2.796979 2.435775 1.411794 0.000000 5 C 2.425996 2.810239 2.432629 1.397784 0.000000 6 C 1.399262 2.426037 2.796586 2.418223 1.398430 7 H 4.509193 3.295967 2.169412 2.839731 4.186511 8 H 1.089568 2.156167 3.404865 3.886340 3.411455 9 H 2.159198 1.088077 2.163431 3.423957 3.898238 10 C 3.784271 2.520291 1.479978 2.473055 3.761604 11 C 4.289818 3.780394 2.485037 1.503827 2.546383 12 H 3.412359 3.899426 3.422312 2.161698 1.089213 13 H 2.159190 3.410478 3.885185 3.404449 2.157965 14 H 4.864487 4.614887 3.440143 2.198124 2.709565 15 S 4.694709 3.686626 2.634338 3.003609 4.209362 16 O 4.811165 4.140184 2.878462 2.380406 3.451163 17 O 6.035380 4.897505 3.842608 4.279033 5.569505 18 H 4.886315 4.207624 2.854843 2.188635 3.315956 19 H 4.070209 2.685508 2.180099 3.432558 4.603111 6 7 8 9 10 6 C 0.000000 7 H 4.864317 0.000000 8 H 2.159453 5.422645 0.000000 9 H 3.411960 3.539495 2.484413 0.000000 10 C 4.267730 1.105541 4.665671 2.756272 0.000000 11 C 3.811224 2.794565 5.377090 4.645294 2.776657 12 H 2.160145 4.938184 4.309312 4.987393 4.631480 13 H 1.088819 5.941945 2.484400 4.308189 5.354519 14 H 4.089609 3.878647 5.933192 5.564977 3.874833 15 S 4.910211 2.474468 5.592937 4.038549 1.851205 16 O 4.533973 2.970892 5.841781 4.844780 2.702668 17 O 6.320365 2.851784 6.903463 5.058834 2.640762 18 H 4.532858 2.379360 5.964834 4.954428 2.801497 19 H 4.851376 1.748660 4.763425 2.462931 1.102484 11 12 13 14 15 11 C 0.000000 12 H 2.781620 0.000000 13 H 4.692529 2.485363 0.000000 14 H 1.108018 2.492667 4.782680 0.000000 15 S 2.722832 4.860623 5.911105 3.588992 0.000000 16 O 1.436092 3.766337 5.432614 1.997355 1.702279 17 O 3.709492 6.170084 7.341102 4.531640 1.457116 18 H 1.105642 3.559806 5.446043 1.802696 3.090437 19 H 3.877008 5.557358 5.920715 4.971385 2.450087 16 17 18 19 16 O 0.000000 17 O 2.638760 0.000000 18 H 2.084930 3.734979 0.000000 19 H 3.683640 2.929489 3.862184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207870 0.7339415 0.6049966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0922078378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000438 -0.000190 0.000014 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734059208492E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001423668 0.000140531 0.001533762 2 6 0.000720561 -0.000210088 -0.000541376 3 6 0.000076632 -0.000546254 -0.001604231 4 6 -0.000551330 -0.000406954 -0.001780001 5 6 -0.000184622 -0.000123692 -0.000451002 6 6 0.000990991 0.000252371 0.001725179 7 1 0.000085504 -0.000178532 -0.000064441 8 1 0.000172367 0.000049832 0.000268125 9 1 0.000073707 -0.000021596 -0.000071307 10 6 0.000359479 -0.001208280 -0.001183154 11 6 -0.000323290 -0.000190900 -0.001109802 12 1 -0.000047736 -0.000007178 -0.000058292 13 1 0.000105801 0.000044901 0.000310728 14 1 -0.000025330 -0.000033677 -0.000137818 15 16 -0.000401844 -0.001263756 0.000170534 16 8 -0.002476498 0.000258580 0.001125541 17 8 -0.000160203 0.003525981 0.002095199 18 1 0.000102990 0.000021803 -0.000066720 19 1 0.000059152 -0.000103092 -0.000160923 ------------------------------------------------------------------- Cartesian Forces: Max 0.003525981 RMS 0.000906704 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006399178 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 6.18740 # 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 2.824853 -1.113210 -0.360176 2 6 0 1.601881 -1.555517 0.149626 3 6 0 0.617418 -0.620870 0.494433 4 6 0 0.878629 0.760672 0.366275 5 6 0 2.121899 1.194451 -0.102198 6 6 0 3.085506 0.255773 -0.484573 7 1 0 -1.074127 -0.674693 1.850625 8 1 0 3.578006 -1.838975 -0.665436 9 1 0 1.408018 -2.620689 0.258117 10 6 0 -0.760331 -1.027363 0.850722 11 6 0 -0.274475 1.699350 0.592408 12 1 0 2.330810 2.259229 -0.197509 13 1 0 4.039858 0.592145 -0.886621 14 1 0 -0.054789 2.749811 0.316034 15 16 0 -1.804486 -0.278769 -0.479562 16 8 0 -1.328763 1.348512 -0.315715 17 8 0 -3.183220 -0.487465 -0.056301 18 1 0 -0.657037 1.671926 1.629684 19 1 0 -0.921048 -2.117883 0.874977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396852 0.000000 3 C 2.417753 1.400580 0.000000 4 C 2.797670 2.436137 1.411848 0.000000 5 C 2.426107 2.810010 2.432041 1.397624 0.000000 6 C 1.399117 2.425721 2.796143 2.418507 1.398523 7 H 4.503553 3.290937 2.168750 2.841975 4.185905 8 H 1.089567 2.156327 3.405019 3.887059 3.411621 9 H 2.159213 1.088092 2.163370 3.424260 3.898044 10 C 3.785128 2.520025 1.479990 2.473449 3.761884 11 C 4.292289 3.782978 2.487668 1.503961 2.545587 12 H 3.412314 3.899247 3.421910 2.161564 1.089257 13 H 2.159077 3.410277 3.884818 3.404632 2.157929 14 H 4.865443 4.616069 3.441682 2.197832 2.707773 15 S 4.705457 3.691788 2.632739 2.999164 4.210615 16 O 4.828517 4.151939 2.884861 2.383955 3.460693 17 O 6.048210 4.907172 3.842649 4.270250 5.565541 18 H 4.882631 4.208286 2.858312 2.187431 3.309061 19 H 4.070227 2.684690 2.180077 3.432738 4.602820 6 7 8 9 10 6 C 0.000000 7 H 4.860192 0.000000 8 H 2.159452 5.415575 0.000000 9 H 3.411684 3.533274 2.484527 0.000000 10 C 4.268479 1.105735 4.666756 2.755287 0.000000 11 C 3.812253 2.803325 5.379918 4.648147 2.781680 12 H 2.160049 4.939266 4.309261 4.987258 4.632023 13 H 1.088841 5.937191 2.484466 4.308051 5.355649 14 H 4.089334 3.888605 5.934428 5.566456 3.879526 15 S 4.919124 2.473854 5.607139 4.043382 1.849408 16 O 4.550644 2.975101 5.861634 4.855287 2.707115 17 O 6.327144 2.849508 6.921836 5.072373 2.642834 18 H 4.525727 2.393617 5.960670 4.957035 2.811337 19 H 4.851298 1.748748 4.763627 2.461275 1.102566 11 12 13 14 15 11 C 0.000000 12 H 2.779378 0.000000 13 H 4.693282 2.484933 0.000000 14 H 1.108203 2.489072 4.782054 0.000000 15 S 2.720847 4.860212 5.922883 3.587019 0.000000 16 O 1.435025 3.773043 5.451615 1.996435 1.703292 17 O 3.696455 6.161883 7.350364 4.517264 1.457263 18 H 1.105915 3.551168 5.436777 1.802835 3.093666 19 H 3.881903 5.557330 5.920985 4.975668 2.448996 16 17 18 19 16 O 0.000000 17 O 2.622427 0.000000 18 H 2.083360 3.726542 0.000000 19 H 3.687801 2.939893 3.873234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2299216 0.7325086 0.6033789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0486754982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000482 -0.000192 -0.000003 Rot= 1.000000 -0.000024 0.000104 -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) = -0.738805528489E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.05D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001343937 0.000170716 0.001418876 2 6 0.000758533 -0.000147818 -0.000416066 3 6 0.000123072 -0.000492760 -0.001429147 4 6 -0.000347323 -0.000378311 -0.001500312 5 6 -0.000052315 -0.000104150 -0.000379481 6 6 0.000946766 0.000275754 0.001506200 7 1 0.000076606 -0.000159178 -0.000071049 8 1 0.000153703 0.000052114 0.000246956 9 1 0.000078916 -0.000015841 -0.000056360 10 6 0.000295305 -0.001007543 -0.001192975 11 6 -0.000183452 -0.000239916 -0.000947276 12 1 -0.000035817 -0.000006715 -0.000051094 13 1 0.000090797 0.000044229 0.000268153 14 1 -0.000016957 -0.000033869 -0.000113633 15 16 -0.001165630 -0.000750071 0.000198512 16 8 -0.001824996 0.000089705 0.000795880 17 8 -0.000378181 0.002779752 0.001947488 18 1 0.000088989 0.000006997 -0.000061957 19 1 0.000048048 -0.000083095 -0.000162715 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779752 RMS 0.000774861 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007351799 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 6.45633 # 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 2.835069 -1.111748 -0.349676 2 6 0 1.607518 -1.556682 0.146910 3 6 0 0.618279 -0.624301 0.483954 4 6 0 0.876372 0.757833 0.355643 5 6 0 2.121703 1.194075 -0.104709 6 6 0 3.092812 0.257705 -0.473696 7 1 0 -1.067883 -0.688434 1.845034 8 1 0 3.593943 -1.835815 -0.644624 9 1 0 1.415117 -2.622311 0.253631 10 6 0 -0.758184 -1.034555 0.841346 11 6 0 -0.275326 1.697397 0.585636 12 1 0 2.327909 2.259271 -0.201660 13 1 0 4.050822 0.596437 -0.864932 14 1 0 -0.055739 2.747275 0.306346 15 16 0 -1.808450 -0.280311 -0.479050 16 8 0 -1.337915 1.348706 -0.312132 17 8 0 -3.186294 -0.473280 -0.045067 18 1 0 -0.649910 1.672188 1.626126 19 1 0 -0.916968 -2.125554 0.859889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396941 0.000000 3 C 2.417995 1.400545 0.000000 4 C 2.798089 2.436211 1.411868 0.000000 5 C 2.426050 2.809691 2.431728 1.397527 0.000000 6 C 1.399005 2.425542 2.796130 2.418789 1.398568 7 H 4.497664 3.285613 2.167901 2.844310 4.185546 8 H 1.089567 2.156461 3.405294 3.887510 3.411632 9 H 2.159176 1.088105 2.163341 3.424329 3.897752 10 C 3.786286 2.520199 1.480098 2.473932 3.762388 11 C 4.294259 3.785051 2.489809 1.504023 2.544732 12 H 3.412168 3.898970 3.421680 2.161450 1.089295 13 H 2.159038 3.410203 3.884849 3.404848 2.157918 14 H 4.866127 4.616914 3.442873 2.197531 2.706040 15 S 4.719141 3.699971 2.633385 2.997119 4.214267 16 O 4.844486 4.162641 2.890191 2.387074 3.469279 17 O 6.062774 4.918460 3.844144 4.263972 5.564033 18 H 4.878439 4.208285 2.861245 2.186254 3.302456 19 H 4.070458 2.684209 2.179924 3.432820 4.602598 6 7 8 9 10 6 C 0.000000 7 H 4.856240 0.000000 8 H 2.159438 5.408096 0.000000 9 H 3.411474 3.526717 2.484496 0.000000 10 C 4.269596 1.105940 4.668098 2.754926 0.000000 11 C 3.813037 2.811835 5.382227 4.650559 2.786055 12 H 2.159941 4.940579 4.309151 4.987015 4.632616 13 H 1.088847 5.932618 2.484577 4.307954 5.357058 14 H 4.088985 3.898217 5.935422 5.567644 3.883542 15 S 4.930706 2.473130 5.624310 4.051318 1.848077 16 O 4.565931 2.979299 5.880046 4.865003 2.710449 17 O 6.336026 2.847181 6.941727 5.087292 2.645085 18 H 4.518626 2.407314 5.955894 4.958911 2.820295 19 H 4.851464 1.748886 4.764013 2.460272 1.102649 11 12 13 14 15 11 C 0.000000 12 H 2.777116 0.000000 13 H 4.693807 2.484628 0.000000 14 H 1.108362 2.485558 4.781406 0.000000 15 S 2.719440 4.861676 5.937059 3.585404 0.000000 16 O 1.434109 3.778836 5.469003 1.995617 1.703808 17 O 3.685560 6.156118 7.361543 4.505091 1.457406 18 H 1.106149 3.543003 5.427660 1.802961 3.096164 19 H 3.886113 5.557230 5.921417 4.979216 2.447943 16 17 18 19 16 O 0.000000 17 O 2.609111 0.000000 18 H 2.082027 3.718759 0.000000 19 H 3.690707 2.949372 3.883463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397698 0.7305734 0.6014504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9858809006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000513 -0.000197 -0.000020 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742923494865E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.91D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001234599 0.000180444 0.001305965 2 6 0.000747724 -0.000097498 -0.000318041 3 6 0.000144160 -0.000432580 -0.001287889 4 6 -0.000198182 -0.000337359 -0.001265272 5 6 0.000049408 -0.000085344 -0.000290520 6 6 0.000883200 0.000276643 0.001322333 7 1 0.000067911 -0.000147007 -0.000077675 8 1 0.000133929 0.000052221 0.000226432 9 1 0.000078322 -0.000010998 -0.000043601 10 6 0.000238462 -0.000853676 -0.001201578 11 6 -0.000083475 -0.000255499 -0.000813551 12 1 -0.000024014 -0.000005864 -0.000039623 13 1 0.000078346 0.000041618 0.000231145 14 1 -0.000010243 -0.000031222 -0.000093173 15 16 -0.001655299 -0.000360455 0.000204170 16 8 -0.001304032 -0.000005584 0.000490905 17 8 -0.000494809 0.002141862 0.001872378 18 1 0.000074371 -0.000003337 -0.000056274 19 1 0.000039619 -0.000066363 -0.000166129 ------------------------------------------------------------------- Cartesian Forces: Max 0.002141862 RMS 0.000683575 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008127131 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 6.72528 # 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 2.845586 -1.110068 -0.338821 2 6 0 1.613633 -1.557638 0.144563 3 6 0 0.619338 -0.627628 0.473278 4 6 0 0.874893 0.755014 0.345529 5 6 0 2.122241 1.193800 -0.106749 6 6 0 3.100462 0.259838 -0.462857 7 1 0 -1.061789 -0.702779 1.838434 8 1 0 3.610036 -1.832450 -0.623307 9 1 0 1.422846 -2.623726 0.249693 10 6 0 -0.756199 -1.041489 0.830733 11 6 0 -0.275625 1.695167 0.579012 12 1 0 2.325790 2.259411 -0.205080 13 1 0 4.061793 0.600881 -0.843790 14 1 0 -0.056244 2.744616 0.297421 15 16 0 -1.814180 -0.280960 -0.478498 16 8 0 -1.345233 1.348451 -0.309932 17 8 0 -3.190167 -0.461015 -0.032722 18 1 0 -0.643267 1.671581 1.622219 19 1 0 -0.913127 -2.132946 0.842593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.418353 1.400570 0.000000 4 C 2.798302 2.436080 1.411852 0.000000 5 C 2.425880 2.809316 2.431615 1.397486 0.000000 6 C 1.398924 2.425457 2.796412 2.419059 1.398575 7 H 4.491536 3.279919 2.166907 2.846868 4.185546 8 H 1.089565 2.156564 3.405637 3.887752 3.411532 9 H 2.159096 1.088115 2.163336 3.424225 3.897398 10 C 3.787533 2.520583 1.480255 2.474531 3.763085 11 C 4.295779 3.786659 2.491489 1.504026 2.543895 12 H 3.411959 3.898626 3.421570 2.161362 1.089325 13 H 2.159051 3.410210 3.885151 3.405080 2.157925 14 H 4.866621 4.617494 3.443743 2.197236 2.704474 15 S 4.735012 3.710528 2.635918 2.997227 4.220015 16 O 4.858818 4.172147 2.894451 2.389719 3.476863 17 O 6.078263 4.930569 3.846573 4.259872 5.564672 18 H 4.873945 4.207722 2.863669 2.185141 3.296307 19 H 4.070619 2.683792 2.179639 3.432841 4.602385 6 7 8 9 10 6 C 0.000000 7 H 4.852515 0.000000 8 H 2.159416 5.400210 0.000000 9 H 3.411314 3.519595 2.484360 0.000000 10 C 4.270908 1.106152 4.669459 2.754871 0.000000 11 C 3.813611 2.820344 5.384052 4.652536 2.789911 12 H 2.159828 4.942288 4.309005 4.986698 4.633304 13 H 1.088842 5.928317 2.484712 4.307881 5.358586 14 H 4.088635 3.907733 5.936234 5.568580 3.887024 15 S 4.944331 2.472286 5.643598 4.061668 1.847110 16 O 4.579593 2.983850 5.896696 4.873770 2.712912 17 O 6.346389 2.844234 6.962211 5.102643 2.647019 18 H 4.511769 2.420639 5.950731 4.960072 2.828419 19 H 4.851650 1.749051 4.764259 2.459505 1.102744 11 12 13 14 15 11 C 0.000000 12 H 2.774984 0.000000 13 H 4.694148 2.484427 0.000000 14 H 1.108497 2.482341 4.780814 0.000000 15 S 2.718558 4.864935 5.952994 3.584201 0.000000 16 O 1.433351 3.783815 5.484505 1.994906 1.703909 17 O 3.676669 6.152740 7.374034 4.495169 1.457559 18 H 1.106344 3.535515 5.418965 1.803078 3.097816 19 H 3.889773 5.557068 5.921784 4.982176 2.446841 16 17 18 19 16 O 0.000000 17 O 2.598998 0.000000 18 H 2.080956 3.711266 0.000000 19 H 3.692581 2.957438 3.892951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499532 0.7282899 0.5993100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9088581413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000525 -0.000203 -0.000037 Rot= 1.000000 -0.000053 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746571200255E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.86D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001111520 0.000176487 0.001192165 2 6 0.000704749 -0.000060179 -0.000250246 3 6 0.000150367 -0.000373375 -0.001165291 4 6 -0.000096682 -0.000292880 -0.001068722 5 6 0.000118675 -0.000068583 -0.000197507 6 6 0.000811343 0.000263256 0.001176962 7 1 0.000059468 -0.000138481 -0.000083470 8 1 0.000115103 0.000050235 0.000205466 9 1 0.000073702 -0.000007287 -0.000034692 10 6 0.000191855 -0.000735826 -0.001198086 11 6 -0.000022249 -0.000251530 -0.000709924 12 1 -0.000014049 -0.000004678 -0.000027088 13 1 0.000068424 0.000038010 0.000201249 14 1 -0.000005555 -0.000027405 -0.000076895 15 16 -0.001921536 -0.000084530 0.000187376 16 8 -0.000913399 -0.000056929 0.000223355 17 8 -0.000524868 0.001635764 0.001844285 18 1 0.000059695 -0.000010002 -0.000050667 19 1 0.000033435 -0.000052066 -0.000168270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921536 RMS 0.000620153 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008713875 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 6.99431 # 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 2.856035 -1.108273 -0.327901 2 6 0 1.619907 -1.558405 0.142475 3 6 0 0.620509 -0.630758 0.462573 4 6 0 0.874032 0.752321 0.336067 5 6 0 2.123401 1.193623 -0.108140 6 6 0 3.108214 0.262064 -0.452084 7 1 0 -1.056032 -0.717677 1.830939 8 1 0 3.625774 -1.829018 -0.602070 9 1 0 1.430743 -2.624936 0.246120 10 6 0 -0.754383 -1.048157 0.819086 11 6 0 -0.275564 1.692802 0.572532 12 1 0 2.324488 2.259635 -0.207451 13 1 0 4.072567 0.605316 -0.823236 14 1 0 -0.056426 2.741967 0.289261 15 16 0 -1.821206 -0.280860 -0.477982 16 8 0 -1.350866 1.347891 -0.309242 17 8 0 -3.194396 -0.450618 -0.019172 18 1 0 -0.637434 1.670276 1.617945 19 1 0 -0.909514 -2.140039 0.823367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397098 0.000000 3 C 2.418769 1.400638 0.000000 4 C 2.798393 2.435829 1.411803 0.000000 5 C 2.425650 2.808909 2.431618 1.397494 0.000000 6 C 1.398871 2.425421 2.796856 2.419319 1.398555 7 H 4.485245 3.273894 2.165818 2.849681 4.185915 8 H 1.089559 2.156636 3.406010 3.887865 3.411371 9 H 2.158987 1.088124 2.163348 3.424016 3.897008 10 C 3.788708 2.520994 1.480423 2.475230 3.763903 11 C 4.296942 3.787889 2.492784 1.503991 2.543133 12 H 3.411723 3.898244 3.421527 2.161302 1.089348 13 H 2.159096 3.410253 3.885600 3.405323 2.157943 14 H 4.866998 4.617882 3.444351 2.196960 2.703135 15 S 4.752233 3.722680 2.639894 2.999074 4.227387 16 O 4.871458 4.180441 2.897770 2.391923 3.483499 17 O 6.093893 4.942756 3.849419 4.257389 5.566903 18 H 4.869392 4.206778 2.865670 2.184120 3.290710 19 H 4.070543 2.683260 2.179237 3.432819 4.602128 6 7 8 9 10 6 C 0.000000 7 H 4.849024 0.000000 8 H 2.159395 5.392023 0.000000 9 H 3.411183 3.511885 2.484165 0.000000 10 C 4.272260 1.106370 4.670675 2.754868 0.000000 11 C 3.814027 2.828979 5.385475 4.654126 2.793369 12 H 2.159713 4.944424 4.308845 4.986335 4.634081 13 H 1.088831 5.924313 2.484858 4.307817 5.360097 14 H 4.088332 3.917284 5.936916 5.569307 3.890102 15 S 4.959296 2.471318 5.664078 4.073596 1.846413 16 O 4.591602 2.988958 5.911466 4.881508 2.714767 17 O 6.357533 2.840217 6.982440 5.117612 2.648281 18 H 4.505325 2.433703 5.945457 4.960656 2.835795 19 H 4.851703 1.749223 4.764184 2.458687 1.102856 11 12 13 14 15 11 C 0.000000 12 H 2.773074 0.000000 13 H 4.694363 2.484300 0.000000 14 H 1.108608 2.479540 4.780326 0.000000 15 S 2.718074 4.869710 5.970014 3.583376 0.000000 16 O 1.432747 3.788121 5.498111 1.994299 1.703678 17 O 3.669324 6.151341 7.387169 4.487157 1.457730 18 H 1.106501 3.528794 5.410879 1.803189 3.098573 19 H 3.893004 5.556841 5.921944 4.984678 2.445657 16 17 18 19 16 O 0.000000 17 O 2.591790 0.000000 18 H 2.080136 3.703566 0.000000 19 H 3.693677 2.963900 3.901780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601566 0.7258187 0.5970655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8237846093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 0.000117 -0.000054 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) = -0.749864783192E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.94D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000986928 0.000166063 0.001079198 2 6 0.000644664 -0.000034302 -0.000209703 3 6 0.000147127 -0.000319905 -0.001056371 4 6 -0.000032303 -0.000250854 -0.000905463 5 6 0.000159881 -0.000053761 -0.000108452 6 6 0.000737928 0.000244175 0.001065212 7 1 0.000051676 -0.000131451 -0.000087641 8 1 0.000098457 0.000046750 0.000184362 9 1 0.000066973 -0.000004654 -0.000029636 10 6 0.000154962 -0.000645155 -0.001178231 11 6 0.000008566 -0.000237562 -0.000632586 12 1 -0.000006488 -0.000003330 -0.000015006 13 1 0.000060247 0.000034189 0.000178163 14 1 -0.000002674 -0.000023531 -0.000064490 15 16 -0.002027462 0.000093623 0.000160675 16 8 -0.000630194 -0.000086432 -0.000001945 17 8 -0.000493042 0.001259969 0.001835615 18 1 0.000045804 -0.000013857 -0.000045957 19 1 0.000028952 -0.000039976 -0.000167745 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027462 RMS 0.000573084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009198377 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 7.26344 # 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 2.866157 -1.106432 -0.317156 2 6 0 1.626098 -1.559012 0.140495 3 6 0 0.621723 -0.633659 0.451967 4 6 0 0.873614 0.749810 0.327311 5 6 0 2.125030 1.193542 -0.108778 6 6 0 3.115888 0.264322 -0.441350 7 1 0 -1.050705 -0.733010 1.822713 8 1 0 3.640820 -1.825597 -0.581390 9 1 0 1.438465 -2.625967 0.242644 10 6 0 -0.752727 -1.054578 0.806666 11 6 0 -0.275332 1.690396 0.566150 12 1 0 2.323921 2.259936 -0.208596 13 1 0 4.083023 0.609668 -0.803162 14 1 0 -0.056424 2.739400 0.281754 15 16 0 -1.829083 -0.280204 -0.477539 16 8 0 -1.355054 1.347099 -0.310072 17 8 0 -3.198606 -0.441785 -0.004431 18 1 0 -0.632621 1.668465 1.613282 19 1 0 -0.906101 -2.146837 0.802637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.419204 1.400736 0.000000 4 C 2.798428 2.435527 1.411727 0.000000 5 C 2.425402 2.808492 2.431673 1.397539 0.000000 6 C 1.398841 2.425400 2.797363 2.419572 1.398518 7 H 4.478871 3.267630 2.164678 2.852715 4.186592 8 H 1.089550 2.156685 3.406389 3.887915 3.411185 9 H 2.158857 1.088133 2.163372 3.423755 3.896604 10 C 3.789721 2.521318 1.480573 2.476001 3.764780 11 C 4.297840 3.788835 2.493788 1.503936 2.542466 12 H 3.411486 3.897844 3.421508 2.161266 1.089365 13 H 2.159159 3.410300 3.886104 3.405571 2.157965 14 H 4.867299 4.618136 3.444762 2.196705 2.702024 15 S 4.770079 3.735719 2.644876 3.002214 4.235910 16 O 4.882467 4.187572 2.900302 2.393736 3.489281 17 O 6.109083 4.954489 3.852276 4.255928 5.570124 18 H 4.864986 4.205654 2.867369 2.183207 3.285679 19 H 4.070172 2.682536 2.178743 3.432766 4.601800 6 7 8 9 10 6 C 0.000000 7 H 4.845735 0.000000 8 H 2.159381 5.383666 0.000000 9 H 3.411065 3.503694 2.483946 0.000000 10 C 4.273549 1.106593 4.671661 2.754761 0.000000 11 C 3.814330 2.837790 5.386585 4.655400 2.796540 12 H 2.159597 4.946923 4.308686 4.985950 4.634924 13 H 1.088817 5.920571 2.485004 4.307753 5.361505 14 H 4.088087 3.926930 5.937493 5.569864 3.892895 15 S 4.974993 2.470236 5.684968 4.086336 1.845909 16 O 4.602060 2.994704 5.924387 4.888200 2.716238 17 O 6.368855 2.834915 7.001825 5.131679 2.648720 18 H 4.499384 2.446577 5.940316 4.960867 2.842537 19 H 4.851554 1.749392 4.763739 2.457671 1.102982 11 12 13 14 15 11 C 0.000000 12 H 2.771412 0.000000 13 H 4.694491 2.484216 0.000000 14 H 1.108697 2.477171 4.779939 0.000000 15 S 2.717849 4.875663 5.987562 3.582856 0.000000 16 O 1.432277 3.791890 5.509956 1.993790 1.703193 17 O 3.662962 6.151364 7.400381 4.480529 1.457920 18 H 1.106626 3.522815 5.403476 1.803295 3.098446 19 H 3.895915 5.556553 5.921846 4.986840 2.444394 16 17 18 19 16 O 0.000000 17 O 2.586930 0.000000 18 H 2.079537 3.695190 0.000000 19 H 3.694220 2.968861 3.910046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701744 0.7232918 0.5948082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7363177962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752881833561E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.55D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-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 0.000868627 0.000154254 0.000969832 2 6 0.000578771 -0.000016934 -0.000190455 3 6 0.000138083 -0.000274042 -0.000959391 4 6 0.000006121 -0.000214037 -0.000769819 5 6 0.000180035 -0.000040429 -0.000027356 6 6 0.000666901 0.000225107 0.000978993 7 1 0.000044883 -0.000124904 -0.000089871 8 1 0.000084281 0.000042557 0.000163854 9 1 0.000059610 -0.000002866 -0.000027667 10 6 0.000126144 -0.000574598 -0.001142674 11 6 0.000018962 -0.000219697 -0.000575431 12 1 -0.000001189 -0.000002002 -0.000003987 13 1 0.000053116 0.000030643 0.000160584 14 1 -0.000001179 -0.000020146 -0.000055272 15 16 -0.002030866 0.000194424 0.000136143 16 8 -0.000425778 -0.000107583 -0.000186729 17 8 -0.000425489 0.000995991 0.001826121 18 1 0.000033280 -0.000015715 -0.000042455 19 1 0.000025687 -0.000030025 -0.000164421 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030866 RMS 0.000534928 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009677457 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 7.53265 # 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 2.875803 -1.104574 -0.306756 2 6 0 1.632053 -1.559492 0.138474 3 6 0 0.622931 -0.636335 0.441538 4 6 0 0.873490 0.747491 0.319264 5 6 0 2.126988 1.193558 -0.108615 6 6 0 3.123367 0.266591 -0.430608 7 1 0 -1.045819 -0.748654 1.813931 8 1 0 3.654999 -1.822216 -0.561590 9 1 0 1.445809 -2.626853 0.238995 10 6 0 -0.751210 -1.060789 0.793722 11 6 0 -0.275076 1.688006 0.559810 12 1 0 2.323962 2.260320 -0.208438 13 1 0 4.093098 0.613931 -0.783408 14 1 0 -0.056353 2.736941 0.274742 15 16 0 -1.837466 -0.279193 -0.477171 16 8 0 -1.358035 1.346091 -0.312364 17 8 0 -3.202540 -0.434110 0.011404 18 1 0 -0.628933 1.666317 1.608215 19 1 0 -0.902846 -2.153360 0.780835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419633 1.400854 0.000000 4 C 2.798447 2.435215 1.411632 0.000000 5 C 2.425159 2.808077 2.431741 1.397610 0.000000 6 C 1.398829 2.425376 2.797873 2.419819 1.398471 7 H 4.472484 3.261228 2.163517 2.855910 4.187490 8 H 1.089539 2.156716 3.406760 3.887942 3.410996 9 H 2.158717 1.088141 2.163403 3.423476 3.896200 10 C 3.790540 2.521507 1.480695 2.476820 3.765676 11 C 4.298544 3.789578 2.494587 1.503872 2.541885 12 H 3.411262 3.897441 3.421489 2.161248 1.089378 13 H 2.159228 3.410334 3.886607 3.405819 2.157986 14 H 4.867537 4.618292 3.445031 2.196474 2.701106 15 S 4.788027 3.749099 2.650496 3.006271 4.245200 16 O 4.891950 4.193601 2.902173 2.395199 3.494305 17 O 6.123480 4.965473 3.854886 4.254995 5.573830 18 H 4.860877 4.204526 2.868886 2.182409 3.281175 19 H 4.069521 2.681608 2.178184 3.432689 4.601399 6 7 8 9 10 6 C 0.000000 7 H 4.842602 0.000000 8 H 2.159375 5.375251 0.000000 9 H 3.410951 3.495177 2.483726 0.000000 10 C 4.274725 1.106819 4.672399 2.754482 0.000000 11 C 3.814546 2.846784 5.387456 4.656433 2.799516 12 H 2.159483 4.949680 4.308535 4.985560 4.635814 13 H 1.088802 5.917033 2.485145 4.307682 5.362774 14 H 4.087881 3.936689 5.937971 5.570283 3.895500 15 S 4.990983 2.469058 5.705717 4.099304 1.845539 16 O 4.611103 3.001095 5.935553 4.893856 2.717487 17 O 6.379927 2.828337 7.020043 5.144616 2.648352 18 H 4.493973 2.459309 5.935486 4.960910 2.848765 19 H 4.851201 1.749550 4.762952 2.456414 1.103119 11 12 13 14 15 11 C 0.000000 12 H 2.769972 0.000000 13 H 4.694552 2.484156 0.000000 14 H 1.108769 2.475183 4.779623 0.000000 15 S 2.717768 4.882502 6.005251 3.582569 0.000000 16 O 1.431920 3.795223 5.520217 1.993372 1.702517 17 O 3.657072 6.152277 7.413262 4.474752 1.458127 18 H 1.106725 3.517479 5.396755 1.803395 3.097482 19 H 3.898595 5.556215 5.921505 4.988760 2.443071 16 17 18 19 16 O 0.000000 17 O 2.583823 0.000000 18 H 2.079125 3.685791 0.000000 19 H 3.694380 2.972615 3.917846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798987 0.7207994 0.5926021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6506837281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000108 0.000121 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755672739733E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=8.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000760588 0.000143651 0.000866246 2 6 0.000514218 -0.000005272 -0.000185991 3 6 0.000126000 -0.000235653 -0.000873089 4 6 0.000027769 -0.000183024 -0.000656278 5 6 0.000185952 -0.000028293 0.000044254 6 6 0.000600448 0.000208669 0.000910587 7 1 0.000039213 -0.000118488 -0.000090304 8 1 0.000072380 0.000038276 0.000144528 9 1 0.000052506 -0.000001629 -0.000027836 10 6 0.000103652 -0.000518683 -0.001094757 11 6 0.000017256 -0.000201492 -0.000532449 12 1 0.000002275 -0.000000811 0.000005776 13 1 0.000046656 0.000027569 0.000147033 14 1 -0.000000642 -0.000017400 -0.000048480 15 16 -0.001974860 0.000238823 0.000120159 16 8 -0.000276019 -0.000127083 -0.000335888 17 8 -0.000343007 0.000819133 0.001805379 18 1 0.000022349 -0.000016269 -0.000040068 19 1 0.000023265 -0.000022025 -0.000158820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974860 RMS 0.000501855 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010211037 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.80190 # 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 2.884905 -1.102704 -0.296813 2 6 0 1.637692 -1.559865 0.136288 3 6 0 0.624100 -0.638809 0.431328 4 6 0 0.873547 0.745356 0.311903 5 6 0 2.129157 1.193674 -0.107640 6 6 0 3.130586 0.268877 -0.419821 7 1 0 -1.041334 -0.764502 1.804757 8 1 0 3.668249 -1.818871 -0.542870 9 1 0 1.452678 -2.627621 0.234953 10 6 0 -0.749811 -1.066832 0.780468 11 6 0 -0.274896 1.685654 0.553461 12 1 0 2.324476 2.260798 -0.206955 13 1 0 4.102768 0.618130 -0.763834 14 1 0 -0.056300 2.734588 0.268075 15 16 0 -1.846109 -0.277998 -0.476851 16 8 0 -1.360004 1.344850 -0.316033 17 8 0 -3.206054 -0.427193 0.028186 18 1 0 -0.626399 1.663965 1.602738 19 1 0 -0.899710 -2.159639 0.758343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420047 1.400986 0.000000 4 C 2.798467 2.434913 1.411523 0.000000 5 C 2.424931 2.807671 2.431805 1.397699 0.000000 6 C 1.398830 2.425343 2.798360 2.420057 1.398415 7 H 4.466131 3.254777 2.162354 2.859204 4.188523 8 H 1.089527 2.156734 3.407118 3.887963 3.410815 9 H 2.158570 1.088149 2.163442 3.423199 3.895804 10 C 3.791171 2.521551 1.480788 2.477674 3.766574 11 C 4.299099 3.790175 2.495243 1.503806 2.541372 12 H 3.411056 3.897045 3.421462 2.161243 1.089389 13 H 2.159297 3.410349 3.887085 3.406063 2.158004 14 H 4.867709 4.618366 3.445200 2.196265 2.700334 15 S 4.805730 3.762445 2.656484 3.010966 4.254983 16 O 4.900015 4.198589 2.903467 2.396341 3.498647 17 O 6.136915 4.975592 3.857122 4.254235 5.577646 18 H 4.857160 4.203530 2.870317 2.181727 3.277141 19 H 4.068633 2.680502 2.177582 3.432600 4.600942 6 7 8 9 10 6 C 0.000000 7 H 4.839580 0.000000 8 H 2.159379 5.366863 0.000000 9 H 3.410837 3.486488 2.483514 0.000000 10 C 4.275780 1.107048 4.672905 2.754017 0.000000 11 C 3.814688 2.855946 5.388138 4.657285 2.802366 12 H 2.159369 4.952585 4.308395 4.985174 4.636741 13 H 1.088788 5.913637 2.485278 4.307604 5.363905 14 H 4.087686 3.946557 5.938341 5.570584 3.897987 15 S 5.006977 2.467809 5.725975 4.112103 1.845259 16 O 4.618863 3.008100 5.945075 4.898499 2.718614 17 O 6.390480 2.820637 7.036968 5.156397 2.647301 18 H 4.489092 2.471929 5.931086 4.960959 2.854577 19 H 4.850675 1.749699 4.761883 2.454929 1.103262 11 12 13 14 15 11 C 0.000000 12 H 2.768710 0.000000 13 H 4.694552 2.484109 0.000000 14 H 1.108825 2.473504 4.779338 0.000000 15 S 2.717753 4.890001 6.022835 3.582458 0.000000 16 O 1.431652 3.798191 5.529062 1.993038 1.701704 17 O 3.651263 6.153645 7.425555 4.469380 1.458346 18 H 1.106800 3.512671 5.390682 1.803489 3.095740 19 H 3.901108 5.555847 5.920963 4.990507 2.441710 16 17 18 19 16 O 0.000000 17 O 2.581961 0.000000 18 H 2.078868 3.675157 0.000000 19 H 3.694265 2.975520 3.925258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892856 0.7183952 0.5904870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5696068589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758271460984E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.55D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000664335 0.000135199 0.000769791 2 6 0.000454624 0.000002785 -0.000190572 3 6 0.000112845 -0.000203854 -0.000796202 4 6 0.000039170 -0.000157283 -0.000560337 5 6 0.000182780 -0.000017219 0.000106185 6 6 0.000539587 0.000195247 0.000854096 7 1 0.000034607 -0.000112135 -0.000089307 8 1 0.000062426 0.000034260 0.000126712 9 1 0.000046095 -0.000000706 -0.000029289 10 6 0.000085953 -0.000473355 -0.001038643 11 6 0.000009139 -0.000184727 -0.000498932 12 1 0.000004353 0.000000178 0.000014257 13 1 0.000040729 0.000024972 0.000136259 14 1 -0.000000719 -0.000015253 -0.000043432 15 16 -0.001887725 0.000245308 0.000113932 16 8 -0.000163811 -0.000147331 -0.000454808 17 8 -0.000258808 0.000705644 0.001770489 18 1 0.000013010 -0.000016045 -0.000038542 19 1 0.000021410 -0.000015687 -0.000151655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887725 RMS 0.000472155 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010811144 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.07119 # 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 2.893443 -1.100813 -0.287397 2 6 0 1.642984 -1.560149 0.133849 3 6 0 0.625211 -0.641108 0.421356 4 6 0 0.873710 0.743385 0.305198 5 6 0 2.131450 1.193894 -0.105865 6 6 0 3.137509 0.271196 -0.408965 7 1 0 -1.037191 -0.780463 1.795329 8 1 0 3.680573 -1.815548 -0.525345 9 1 0 1.459044 -2.628295 0.230359 10 6 0 -0.748510 -1.072742 0.767077 11 6 0 -0.274856 1.683347 0.547070 12 1 0 2.325343 2.261380 -0.204161 13 1 0 4.112023 0.622302 -0.744340 14 1 0 -0.056327 2.732326 0.261631 15 16 0 -1.854852 -0.276755 -0.476543 16 8 0 -1.361112 1.343342 -0.320980 17 8 0 -3.209076 -0.420694 0.045753 18 1 0 -0.625001 1.661504 1.596856 19 1 0 -0.896656 -2.165701 0.735467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420441 1.401127 0.000000 4 C 2.798492 2.434627 1.411406 0.000000 5 C 2.424720 2.807278 2.431862 1.397799 0.000000 6 C 1.398841 2.425299 2.798816 2.420285 1.398355 7 H 4.459850 3.248348 2.161204 2.862542 4.189620 8 H 1.089514 2.156742 3.407461 3.887985 3.410643 9 H 2.158419 1.088157 2.163485 3.422929 3.895421 10 C 3.791638 2.521465 1.480857 2.478557 3.767471 11 C 4.299535 3.790663 2.495800 1.503740 2.540906 12 H 3.410867 3.896659 3.421427 2.161249 1.089396 13 H 2.159366 3.410346 3.887533 3.406298 2.158017 14 H 4.867805 4.618368 3.445296 2.196076 2.699666 15 S 4.822981 3.775517 2.662647 3.016099 4.265069 16 O 4.906757 4.202585 2.904236 2.397181 3.502371 17 O 6.149332 4.984837 3.858940 4.253414 5.581317 18 H 4.853890 4.202760 2.871733 2.181159 3.273521 19 H 4.067565 2.679255 2.176954 3.432508 4.600451 6 7 8 9 10 6 C 0.000000 7 H 4.836634 0.000000 8 H 2.159389 5.358566 0.000000 9 H 3.410722 3.477759 2.483312 0.000000 10 C 4.276726 1.107279 4.673210 2.753381 0.000000 11 C 3.814763 2.865252 5.388670 4.658001 2.805134 12 H 2.159258 4.955544 4.308266 4.984798 4.637698 13 H 1.088774 5.910337 2.485401 4.307518 5.364917 14 H 4.087475 3.956515 5.938595 5.570779 3.900401 15 S 5.022796 2.466514 5.745537 4.124483 1.845041 16 O 4.625455 3.015666 5.953062 4.902159 2.719671 17 O 6.400361 2.812034 7.052591 5.167101 2.645725 18 H 4.484725 2.484451 5.927191 4.961142 2.860050 19 H 4.850019 1.749841 4.760597 2.453253 1.103407 11 12 13 14 15 11 C 0.000000 12 H 2.767582 0.000000 13 H 4.694493 2.484069 0.000000 14 H 1.108867 2.472065 4.779050 0.000000 15 S 2.717751 4.897995 6.040167 3.582479 0.000000 16 O 1.431456 3.800841 5.536637 1.992780 1.700792 17 O 3.645264 6.155142 7.437108 4.464074 1.458573 18 H 1.106855 3.508282 5.385215 1.803573 3.093277 19 H 3.903499 5.555469 5.920275 4.992128 2.440332 16 17 18 19 16 O 0.000000 17 O 2.580947 0.000000 18 H 2.078745 3.663183 0.000000 19 H 3.693939 2.977926 3.932339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2983240 0.7161075 0.5884852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4946442025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000403 -0.000205 -0.000122 Rot= 1.000000 -0.000140 0.000122 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760702662685E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000579750 0.000128750 0.000681213 2 6 0.000401569 0.000008521 -0.000199787 3 6 0.000099779 -0.000177350 -0.000727543 4 6 0.000044290 -0.000136113 -0.000478579 5 6 0.000174244 -0.000007285 0.000158720 6 6 0.000484480 0.000184452 0.000805490 7 1 0.000030893 -0.000105902 -0.000087270 8 1 0.000054111 0.000030653 0.000110542 9 1 0.000040534 0.000000072 -0.000031340 10 6 0.000071803 -0.000435734 -0.000978249 11 6 -0.000001874 -0.000170044 -0.000471625 12 1 0.000005432 0.000000938 0.000021515 13 1 0.000035290 0.000022768 0.000127355 14 1 -0.000001160 -0.000013609 -0.000039610 15 16 -0.001786419 0.000228524 0.000115679 16 8 -0.000078091 -0.000168409 -0.000548075 17 8 -0.000179713 0.000635864 0.001722803 18 1 0.000005149 -0.000015395 -0.000037635 19 1 0.000019933 -0.000010702 -0.000143605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786419 RMS 0.000445104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011461998 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 8.34049 # 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 2.901423 -1.098894 -0.278548 2 6 0 1.647923 -1.560352 0.131102 3 6 0 0.626253 -0.643259 0.411635 4 6 0 0.873925 0.741559 0.299115 5 6 0 2.133801 1.194219 -0.103321 6 6 0 3.144120 0.273560 -0.398034 7 1 0 -1.033333 -0.796469 1.785760 8 1 0 3.692006 -1.812231 -0.509069 9 1 0 1.464921 -2.628889 0.225122 10 6 0 -0.747292 -1.078545 0.753678 11 6 0 -0.274992 1.681083 0.540617 12 1 0 2.326464 2.262072 -0.200100 13 1 0 4.120863 0.626478 -0.724871 14 1 0 -0.056477 2.730134 0.255317 15 16 0 -1.863588 -0.275561 -0.476214 16 8 0 -1.361478 1.341539 -0.327100 17 8 0 -3.211578 -0.414350 0.063946 18 1 0 -0.624696 1.659000 1.590584 19 1 0 -0.893658 -2.171570 0.712442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420817 1.401274 0.000000 4 C 2.798519 2.434356 1.411284 0.000000 5 C 2.424524 2.806900 2.431914 1.397906 0.000000 6 C 1.398859 2.425247 2.799245 2.420501 1.398290 7 H 4.453666 3.241997 2.160074 2.865882 4.190728 8 H 1.089501 2.156743 3.407790 3.888005 3.410481 9 H 2.158265 1.088164 2.163534 3.422669 3.895051 10 C 3.791969 2.521268 1.480910 2.479466 3.768368 11 C 4.299874 3.791069 2.496286 1.503676 2.540468 12 H 3.410693 3.896285 3.421387 2.161261 1.089402 13 H 2.159431 3.410329 3.887953 3.406522 2.158025 14 H 4.867817 4.618298 3.445335 2.195905 2.699069 15 S 4.839657 3.788170 2.668855 3.021530 4.275327 16 O 4.912270 4.205640 2.904518 2.397738 3.505532 17 O 6.160738 4.993254 3.860341 4.252384 5.584671 18 H 4.851098 4.202274 2.873184 2.180701 3.270265 19 H 4.066366 2.677905 2.176315 3.432420 4.599946 6 7 8 9 10 6 C 0.000000 7 H 4.833739 0.000000 8 H 2.159406 5.350406 0.000000 9 H 3.410607 3.469096 2.483118 0.000000 10 C 4.277583 1.107511 4.673349 2.752603 0.000000 11 C 3.814776 2.874670 5.389078 4.658615 2.807848 12 H 2.159148 4.958483 4.308146 4.984433 4.638685 13 H 1.088761 5.907096 2.485516 4.307427 5.365831 14 H 4.087230 3.966540 5.938729 5.570879 3.902772 15 S 5.038332 2.465197 5.764292 4.136302 1.844867 16 O 4.630985 3.023728 5.959621 4.904872 2.720682 17 O 6.409489 2.802750 7.066958 5.176853 2.643783 18 H 4.480850 2.496880 5.923842 4.961550 2.865239 19 H 4.849274 1.749978 4.759151 2.451431 1.103552 11 12 13 14 15 11 C 0.000000 12 H 2.766548 0.000000 13 H 4.694379 2.484033 0.000000 14 H 1.108898 2.470809 4.778735 0.000000 15 S 2.717726 4.906359 6.057157 3.582596 0.000000 16 O 1.431319 3.803213 5.543067 1.992595 1.699812 17 O 3.638899 6.156531 7.447835 4.458595 1.458805 18 H 1.106892 3.504225 5.380312 1.803646 3.090151 19 H 3.905791 5.555097 5.919489 4.993650 2.438958 16 17 18 19 16 O 0.000000 17 O 2.580491 0.000000 18 H 2.078735 3.649844 0.000000 19 H 3.693431 2.980122 3.939130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3070166 0.7139487 0.5866082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4265664821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000370 -0.000200 -0.000135 Rot= 1.000000 -0.000154 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762985616092E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.87D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506149 0.000123932 0.000600884 2 6 0.000355163 0.000012744 -0.000210470 3 6 0.000087465 -0.000155206 -0.000666100 4 6 0.000045619 -0.000118647 -0.000408630 5 6 0.000162556 0.000001416 0.000202403 6 6 0.000434885 0.000175384 0.000762205 7 1 0.000027890 -0.000099862 -0.000084555 8 1 0.000047154 0.000027493 0.000096052 9 1 0.000035807 0.000000794 -0.000033522 10 6 0.000060287 -0.000403843 -0.000916748 11 6 -0.000013756 -0.000157462 -0.000448445 12 1 0.000005801 0.000001450 0.000027599 13 1 0.000030331 0.000020858 0.000119708 14 1 -0.000001797 -0.000012362 -0.000036645 15 16 -0.001680654 0.000199341 0.000122767 16 8 -0.000011891 -0.000189407 -0.000619351 17 8 -0.000108348 0.000594692 0.001665213 18 1 -0.000001362 -0.000014532 -0.000037157 19 1 0.000018702 -0.000006783 -0.000135209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680654 RMS 0.000420346 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012142337 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 8.60981 # 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 2.908869 -1.096939 -0.270280 2 6 0 1.652522 -1.560482 0.128025 3 6 0 0.627221 -0.645283 0.402170 4 6 0 0.874157 0.739857 0.293616 5 6 0 2.136158 1.194646 -0.100048 6 6 0 3.150412 0.275978 -0.387033 7 1 0 -1.029709 -0.812466 1.776133 8 1 0 3.702600 -1.808909 -0.494051 9 1 0 1.470340 -2.629413 0.219202 10 6 0 -0.746146 -1.084263 0.740367 11 6 0 -0.275322 1.678856 0.534092 12 1 0 2.327755 2.262874 -0.194836 13 1 0 4.129289 0.630679 -0.705404 14 1 0 -0.056775 2.727996 0.249065 15 16 0 -1.872248 -0.274479 -0.475838 16 8 0 -1.361201 1.339419 -0.334280 17 8 0 -3.213555 -0.407972 0.082619 18 1 0 -0.625417 1.656501 1.583945 19 1 0 -0.890696 -2.177264 0.689439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421178 1.401424 0.000000 4 C 2.798545 2.434098 1.411160 0.000000 5 C 2.424339 2.806537 2.431964 1.398017 0.000000 6 C 1.398883 2.425189 2.799653 2.420704 1.398221 7 H 4.447598 3.235761 2.158967 2.869192 4.191809 8 H 1.089488 2.156737 3.408107 3.888023 3.410326 9 H 2.158109 1.088171 2.163585 3.422419 3.894696 10 C 3.792190 2.520983 1.480951 2.480399 3.769270 11 C 4.300131 3.791409 2.496719 1.503612 2.540045 12 H 3.410532 3.895925 3.421346 2.161277 1.089407 13 H 2.159495 3.410302 3.888352 3.406736 2.158028 14 H 4.867740 4.618159 3.445331 2.195750 2.698518 15 S 4.855695 3.800323 2.675021 3.027156 4.285658 16 O 4.916648 4.207811 2.904344 2.398030 3.508182 17 O 6.171166 5.000905 3.861345 4.251049 5.587591 18 H 4.848790 4.202106 2.874701 2.180346 3.267329 19 H 4.065078 2.676484 2.175675 3.432343 4.599447 6 7 8 9 10 6 C 0.000000 7 H 4.830880 0.000000 8 H 2.159425 5.342413 0.000000 9 H 3.410492 3.460575 2.482929 0.000000 10 C 4.278370 1.107742 4.673354 2.751711 0.000000 11 C 3.814734 2.884172 5.389383 4.659149 2.810525 12 H 2.159042 4.961351 4.308033 4.984081 4.639698 13 H 1.088748 5.903892 2.485623 4.307331 5.366670 14 H 4.086938 3.976608 5.938740 5.570889 3.905116 15 S 5.053513 2.463874 5.782191 4.147492 1.844725 16 O 4.635551 3.032216 5.964861 4.906688 2.721652 17 O 6.417822 2.792989 7.080139 5.185782 2.641611 18 H 4.477442 2.509220 5.921053 4.962236 2.870189 19 H 4.848478 1.750115 4.757594 2.449501 1.103694 11 12 13 14 15 11 C 0.000000 12 H 2.765579 0.000000 13 H 4.694212 2.484002 0.000000 14 H 1.108918 2.469691 4.778377 0.000000 15 S 2.717655 4.914992 6.073751 3.582776 0.000000 16 O 1.431230 3.805340 5.548470 1.992477 1.698786 17 O 3.632064 6.157639 7.457690 4.452781 1.459041 18 H 1.106914 3.500426 5.375934 1.803708 3.086418 19 H 3.908002 5.554746 5.918647 4.995091 2.437602 16 17 18 19 16 O 0.000000 17 O 2.580387 0.000000 18 H 2.078823 3.635173 0.000000 19 H 3.692754 2.982331 3.945665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153698 0.7119225 0.5848601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3656454094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765136045219E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.94D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000442450 0.000120207 0.000528911 2 6 0.000315008 0.000015914 -0.000220562 3 6 0.000076204 -0.000136579 -0.000611008 4 6 0.000044550 -0.000104227 -0.000348794 5 6 0.000149195 0.000008753 0.000237759 6 6 0.000390324 0.000167332 0.000722661 7 1 0.000025428 -0.000094089 -0.000081452 8 1 0.000041315 0.000024768 0.000083220 9 1 0.000031832 0.000001505 -0.000035524 10 6 0.000050718 -0.000376327 -0.000856478 11 6 -0.000025345 -0.000146697 -0.000428110 12 1 0.000005672 0.000001716 0.000032575 13 1 0.000025836 0.000019157 0.000112929 14 1 -0.000002511 -0.000011414 -0.000034297 15 16 -0.001575735 0.000165238 0.000132760 16 8 0.000039155 -0.000209172 -0.000671471 17 8 -0.000045075 0.000571175 0.001600705 18 1 -0.000006653 -0.000013572 -0.000036963 19 1 0.000017632 -0.000003687 -0.000126861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600705 RMS 0.000397613 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012836035 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 8.87914 # 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 2.915812 -1.094945 -0.262586 2 6 0 1.656803 -1.560547 0.124615 3 6 0 0.628112 -0.647199 0.392959 4 6 0 0.874377 0.738262 0.288660 5 6 0 2.138482 1.195167 -0.096102 6 6 0 3.156385 0.278452 -0.375978 7 1 0 -1.026278 -0.828418 1.766506 8 1 0 3.712417 -1.805574 -0.480262 9 1 0 1.475347 -2.629875 0.212604 10 6 0 -0.745063 -1.089911 0.727208 11 6 0 -0.275851 1.676661 0.527492 12 1 0 2.329147 2.263779 -0.188455 13 1 0 4.137306 0.634914 -0.685936 14 1 0 -0.057235 2.725896 0.242823 15 16 0 -1.880785 -0.273545 -0.475399 16 8 0 -1.360370 1.336975 -0.342400 17 8 0 -3.215011 -0.401435 0.101643 18 1 0 -0.627083 1.654043 1.576968 19 1 0 -0.887761 -2.182799 0.666572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397073 0.000000 3 C 2.421526 1.401576 0.000000 4 C 2.798567 2.433849 1.411037 0.000000 5 C 2.424164 2.806187 2.432017 1.398129 0.000000 6 C 1.398911 2.425130 2.800045 2.420894 1.398150 7 H 4.441658 3.229666 2.157888 2.872456 4.192840 8 H 1.089475 2.156725 3.408414 3.888034 3.410175 9 H 2.157952 1.088178 2.163640 3.422177 3.894354 10 C 3.792325 2.520630 1.480989 2.481356 3.770179 11 C 4.300318 3.791698 2.497113 1.503549 2.539628 12 H 3.410381 3.895577 3.421309 2.161295 1.089410 13 H 2.159556 3.410269 3.888736 3.406937 2.158028 14 H 4.867574 4.617953 3.445289 2.195608 2.697995 15 S 4.871071 3.811944 2.681087 3.032896 4.295985 16 O 4.919994 4.209165 2.903750 2.398081 3.510376 17 O 6.180664 5.007857 3.861976 4.249350 5.590002 18 H 4.846958 4.202268 2.876301 2.180087 3.264672 19 H 4.063734 2.675018 2.175041 3.432280 4.598964 6 7 8 9 10 6 C 0.000000 7 H 4.828050 0.000000 8 H 2.159447 5.334607 0.000000 9 H 3.410378 3.452244 2.482744 0.000000 10 C 4.279104 1.107971 4.673253 2.750733 0.000000 11 C 3.814642 2.893737 5.389602 4.659624 2.813177 12 H 2.158937 4.964114 4.307925 4.983741 4.640737 13 H 1.088736 5.900713 2.485722 4.307232 5.367451 14 H 4.086594 3.986703 5.938632 5.570817 3.907444 15 S 5.068300 2.462560 5.799228 4.158035 1.844608 16 O 4.639254 3.041057 5.968902 4.907670 2.722579 17 O 6.425344 2.782918 7.092212 5.194007 2.639313 18 H 4.474470 2.521486 5.918818 4.963231 2.874943 19 H 4.847657 1.750254 4.755961 2.447498 1.103831 11 12 13 14 15 11 C 0.000000 12 H 2.764653 0.000000 13 H 4.693996 2.483974 0.000000 14 H 1.108930 2.468678 4.777968 0.000000 15 S 2.717518 4.923807 6.089913 3.582991 0.000000 16 O 1.431181 3.807257 5.552959 1.992423 1.697733 17 O 3.624705 6.158345 7.466650 4.446536 1.459278 18 H 1.106922 3.496826 5.372036 1.803757 3.082138 19 H 3.910141 5.554423 5.917777 4.996461 2.436276 16 17 18 19 16 O 0.000000 17 O 2.580491 0.000000 18 H 2.078994 3.619246 0.000000 19 H 3.691909 2.984710 3.951978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233902 0.7100275 0.5832409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3118388282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000308 -0.000189 -0.000157 Rot= 1.000000 -0.000178 0.000120 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767166890081E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387513 0.000117131 0.000465179 2 6 0.000280421 0.000018303 -0.000228787 3 6 0.000066078 -0.000120860 -0.000561626 4 6 0.000041933 -0.000092256 -0.000297806 5 6 0.000135059 0.000014641 0.000265366 6 6 0.000350296 0.000159728 0.000685872 7 1 0.000023380 -0.000088650 -0.000078193 8 1 0.000036389 0.000022441 0.000071985 9 1 0.000028508 0.000002220 -0.000037155 10 6 0.000042665 -0.000352244 -0.000798898 11 6 -0.000035933 -0.000137366 -0.000409812 12 1 0.000005205 0.000001755 0.000036501 13 1 0.000021776 0.000017595 0.000106770 14 1 -0.000003222 -0.000010688 -0.000032411 15 16 -0.001474222 0.000131032 0.000143688 16 8 0.000077859 -0.000226673 -0.000706734 17 8 0.000010469 0.000557664 0.001531811 18 1 -0.000010841 -0.000012570 -0.000036933 19 1 0.000016666 -0.000001203 -0.000118818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531811 RMS 0.000376615 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013538041 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 9.14848 # 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 2.922289 -1.092913 -0.255442 2 6 0 1.660792 -1.560551 0.120889 3 6 0 0.628929 -0.649025 0.383995 4 6 0 0.874568 0.736756 0.284198 5 6 0 2.140743 1.195771 -0.091544 6 6 0 3.162045 0.280978 -0.364881 7 1 0 -1.023008 -0.844307 1.756915 8 1 0 3.721527 -1.802223 -0.467638 9 1 0 1.479989 -2.630280 0.205364 10 6 0 -0.744037 -1.095502 0.714236 11 6 0 -0.276575 1.674494 0.520816 12 1 0 2.330582 2.264775 -0.181056 13 1 0 4.144922 0.639184 -0.666477 14 1 0 -0.057860 2.723821 0.236546 15 16 0 -1.889169 -0.272773 -0.474885 16 8 0 -1.359073 1.334213 -0.351335 17 8 0 -3.215954 -0.394663 0.120910 18 1 0 -0.629598 1.651657 1.569683 19 1 0 -0.884847 -2.188187 0.643905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421862 1.401730 0.000000 4 C 2.798582 2.433606 1.410917 0.000000 5 C 2.423995 2.805850 2.432075 1.398241 0.000000 6 C 1.398941 2.425070 2.800428 2.421072 1.398076 7 H 4.435849 3.223720 2.156836 2.875665 4.193810 8 H 1.089463 2.156710 3.408711 3.888040 3.410029 9 H 2.157793 1.088185 2.163697 3.421942 3.894024 10 C 3.792391 2.520225 1.481026 2.482334 3.771097 11 C 4.300448 3.791946 2.497479 1.503486 2.539210 12 H 3.410237 3.895241 3.421277 2.161314 1.089413 13 H 2.159616 3.410232 3.889111 3.407128 2.158025 14 H 4.867319 4.617682 3.445216 2.195477 2.697486 15 S 4.885787 3.823027 2.687016 3.038683 4.306246 16 O 4.922418 4.209779 2.902774 2.397917 3.512174 17 O 6.189283 5.014174 3.862258 4.247250 5.591852 18 H 4.845580 4.202757 2.877999 2.179915 3.262253 19 H 4.062356 2.673527 2.174417 3.432233 4.598505 6 7 8 9 10 6 C 0.000000 7 H 4.825241 0.000000 8 H 2.159469 5.326993 0.000000 9 H 3.410267 3.444126 2.482560 0.000000 10 C 4.279797 1.108199 4.673066 2.749689 0.000000 11 C 3.814506 2.903354 5.389752 4.660055 2.815814 12 H 2.158835 4.966758 4.307822 4.983412 4.641798 13 H 1.088724 5.897549 2.485814 4.307131 5.368187 14 H 4.086194 3.996821 5.938410 5.570669 3.909764 15 S 5.082666 2.461263 5.815425 4.167949 1.844510 16 O 4.642196 3.050182 5.971872 4.907891 2.723458 17 O 6.432056 2.772671 7.103256 5.201634 2.636964 18 H 4.471896 2.533706 5.917115 4.964545 2.879543 19 H 4.846829 1.750398 4.754279 2.445447 1.103963 11 12 13 14 15 11 C 0.000000 12 H 2.763752 0.000000 13 H 4.693737 2.483950 0.000000 14 H 1.108933 2.467746 4.777503 0.000000 15 S 2.717302 4.932726 6.105623 3.583211 0.000000 16 O 1.431167 3.809001 5.556648 1.992428 1.696665 17 O 3.616805 6.158559 7.474711 4.439805 1.459516 18 H 1.106918 3.493374 5.368571 1.803795 3.077370 19 H 3.912218 5.554134 5.916900 4.997767 2.434988 16 17 18 19 16 O 0.000000 17 O 2.580705 0.000000 18 H 2.079234 3.602167 0.000000 19 H 3.690894 2.987359 3.958108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310836 0.7082593 0.5817474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2648919450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000280 -0.000183 -0.000166 Rot= 1.000000 -0.000188 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769088608000E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000340211 0.000114336 0.000409388 2 6 0.000250703 0.000020094 -0.000234490 3 6 0.000057078 -0.000107560 -0.000517310 4 6 0.000038331 -0.000082277 -0.000254685 5 6 0.000120748 0.000019059 0.000285810 6 6 0.000314305 0.000152225 0.000651208 7 1 0.000021657 -0.000083575 -0.000074953 8 1 0.000032201 0.000020469 0.000062257 9 1 0.000025729 0.000002934 -0.000038316 10 6 0.000035783 -0.000330909 -0.000744873 11 6 -0.000045123 -0.000129102 -0.000393020 12 1 0.000004509 0.000001595 0.000039436 13 1 0.000018112 0.000016129 0.000101074 14 1 -0.000003873 -0.000010122 -0.000030885 15 16 -0.001377633 0.000099532 0.000154507 16 8 0.000106193 -0.000241174 -0.000727120 17 8 0.000059333 0.000549043 0.001460164 18 1 -0.000014037 -0.000011545 -0.000036962 19 1 0.000015773 0.000000848 -0.000111229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460164 RMS 0.000357054 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014262182 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 9.41783 # 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 2.928341 -1.090845 -0.248807 2 6 0 1.664518 -1.560502 0.116875 3 6 0 0.629672 -0.650774 0.375266 4 6 0 0.874711 0.735325 0.280178 5 6 0 2.142916 1.196446 -0.086444 6 6 0 3.167400 0.283550 -0.353758 7 1 0 -1.019873 -0.860133 1.747379 8 1 0 3.730001 -1.798856 -0.456089 9 1 0 1.484315 -2.630633 0.197542 10 6 0 -0.743063 -1.101049 0.701463 11 6 0 -0.277484 1.672355 0.514064 12 1 0 2.332012 2.265847 -0.172750 13 1 0 4.152150 0.643485 -0.647033 14 1 0 -0.058645 2.721762 0.230194 15 16 0 -1.897383 -0.272163 -0.474292 16 8 0 -1.357389 1.331148 -0.360959 17 8 0 -3.216394 -0.387616 0.140333 18 1 0 -0.632855 1.649369 1.562120 19 1 0 -0.881950 -2.193442 0.621464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 C 2.422191 1.401884 0.000000 4 C 2.798591 2.433368 1.410800 0.000000 5 C 2.423830 2.805523 2.432140 1.398351 0.000000 6 C 1.398972 2.425010 2.800804 2.421239 1.398000 7 H 4.430167 3.217921 2.155811 2.878821 4.194717 8 H 1.089452 2.156691 3.409000 3.888038 3.409884 9 H 2.157634 1.088192 2.163756 3.421712 3.893704 10 C 3.792403 2.519780 1.481065 2.483333 3.772023 11 C 4.300530 3.792163 2.497825 1.503424 2.538786 12 H 3.410098 3.894916 3.421251 2.161334 1.089415 13 H 2.159673 3.410193 3.889479 3.407309 2.158019 14 H 4.866980 4.617349 3.445116 2.195355 2.696983 15 S 4.899866 3.833593 2.692787 3.044464 4.316393 16 O 4.924034 4.209738 2.901458 2.397569 3.513636 17 O 6.197074 5.019913 3.862211 4.244726 5.593110 18 H 4.844620 4.203562 2.879802 2.179819 3.260032 19 H 4.060962 2.672027 2.173807 3.432202 4.598074 6 7 8 9 10 6 C 0.000000 7 H 4.822452 0.000000 8 H 2.159492 5.319565 0.000000 9 H 3.410157 3.436222 2.482376 0.000000 10 C 4.280459 1.108424 4.672811 2.748595 0.000000 11 C 3.814331 2.913023 5.389846 4.660453 2.818449 12 H 2.158736 4.969283 4.307721 4.983093 4.642878 13 H 1.088712 5.894395 2.485900 4.307028 5.368887 14 H 4.085737 4.006966 5.938081 5.570450 3.912085 15 S 5.096604 2.459991 5.830829 4.177274 1.844426 16 O 4.644485 3.059529 5.973903 4.907435 2.724284 17 O 6.437968 2.762350 7.113348 5.208749 2.634620 18 H 4.469675 2.545919 5.915906 4.966176 2.884039 19 H 4.846007 1.750549 4.752568 2.443370 1.104088 11 12 13 14 15 11 C 0.000000 12 H 2.762863 0.000000 13 H 4.693439 2.483929 0.000000 14 H 1.108930 2.466873 4.776982 0.000000 15 S 2.716996 4.941679 6.120873 3.583412 0.000000 16 O 1.431182 3.810612 5.559653 1.992487 1.695595 17 O 3.608373 6.158222 7.481882 4.432571 1.459755 18 H 1.106906 3.490022 5.365485 1.803821 3.072180 19 H 3.914244 5.553880 5.916029 4.999015 2.433742 16 17 18 19 16 O 0.000000 17 O 2.580958 0.000000 18 H 2.079531 3.584057 0.000000 19 H 3.689707 2.990339 3.964099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384563 0.7066117 0.5803738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2244133465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000255 -0.000177 -0.000175 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770909367468E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299454 0.000111497 0.000361054 2 6 0.000225232 0.000021427 -0.000237404 3 6 0.000049146 -0.000096234 -0.000477489 4 6 0.000034152 -0.000073976 -0.000218543 5 6 0.000106674 0.000022054 0.000299641 6 6 0.000281874 0.000144675 0.000618243 7 1 0.000020188 -0.000078867 -0.000071857 8 1 0.000028605 0.000018800 0.000053932 9 1 0.000023403 0.000003626 -0.000038978 10 6 0.000029815 -0.000311782 -0.000694743 11 6 -0.000052706 -0.000121582 -0.000377353 12 1 0.000003673 0.000001270 0.000041467 13 1 0.000014807 0.000014732 0.000095739 14 1 -0.000004429 -0.000009658 -0.000029644 15 16 -0.001286220 0.000072145 0.000164464 16 8 0.000125673 -0.000252181 -0.000734422 17 8 0.000102070 0.000541945 0.001386997 18 1 -0.000016343 -0.000010505 -0.000036946 19 1 0.000014933 0.000002613 -0.000104159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386997 RMS 0.000338610 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015016334 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 9.68718 # 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 2.934010 -1.088745 -0.242630 2 6 0 1.668013 -1.560404 0.112605 3 6 0 0.630344 -0.652461 0.366751 4 6 0 0.874797 0.733953 0.276541 5 6 0 2.144983 1.197176 -0.080871 6 6 0 3.172466 0.286157 -0.342617 7 1 0 -1.016849 -0.875907 1.737898 8 1 0 3.737912 -1.795474 -0.445503 9 1 0 1.488373 -2.630935 0.189204 10 6 0 -0.742136 -1.106565 0.688886 11 6 0 -0.278562 1.670244 0.507232 12 1 0 2.333397 2.266978 -0.163652 13 1 0 4.159005 0.647806 -0.627610 14 1 0 -0.059579 2.719710 0.223730 15 16 0 -1.905419 -0.271702 -0.473618 16 8 0 -1.355400 1.327803 -0.371148 17 8 0 -3.216344 -0.380281 0.159841 18 1 0 -0.636746 1.647206 1.554308 19 1 0 -0.879070 -2.198575 0.599239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.422512 1.402037 0.000000 4 C 2.798593 2.433134 1.410687 0.000000 5 C 2.423668 2.805206 2.432211 1.398461 0.000000 6 C 1.399005 2.424952 2.801176 2.421397 1.397923 7 H 4.424599 3.212258 2.154813 2.881933 4.195566 8 H 1.089441 2.156670 3.409283 3.888030 3.409741 9 H 2.157475 1.088198 2.163815 3.421487 3.893394 10 C 3.792372 2.519303 1.481109 2.484352 3.772957 11 C 4.300573 3.792357 2.498160 1.503361 2.538351 12 H 3.409963 3.894599 3.421233 2.161353 1.089416 13 H 2.159730 3.410154 3.889844 3.407482 2.158012 14 H 4.866559 4.616958 3.444994 2.195240 2.696476 15 S 4.913347 3.843673 2.698387 3.050193 4.326385 16 O 4.924963 4.209132 2.899849 2.397069 3.514827 17 O 6.204092 5.025124 3.861853 4.241765 5.593759 18 H 4.844039 4.204662 2.881714 2.179789 3.257968 19 H 4.059562 2.670526 2.173213 3.432187 4.597671 6 7 8 9 10 6 C 0.000000 7 H 4.819679 0.000000 8 H 2.159514 5.312306 0.000000 9 H 3.410048 3.428515 2.482191 0.000000 10 C 4.281096 1.108647 4.672501 2.747464 0.000000 11 C 3.814123 2.922754 5.389895 4.660831 2.821093 12 H 2.158638 4.971696 4.307623 4.982783 4.643976 13 H 1.088701 5.891247 2.485981 4.306925 5.369558 14 H 4.085223 4.017155 5.937651 5.570166 3.914414 15 S 5.110116 2.458744 5.845498 4.186064 1.844353 16 O 4.646226 3.069044 5.975133 4.906389 2.725053 17 O 6.443097 2.752033 7.122562 5.215426 2.632315 18 H 4.467760 2.558179 5.915143 4.968111 2.888480 19 H 4.845197 1.750709 4.750842 2.441281 1.104207 11 12 13 14 15 11 C 0.000000 12 H 2.761975 0.000000 13 H 4.693106 2.483911 0.000000 14 H 1.108921 2.466042 4.776402 0.000000 15 S 2.716594 4.950609 6.135669 3.583569 0.000000 16 O 1.431223 3.812129 5.562089 1.992595 1.694532 17 O 3.599430 6.157293 7.488178 4.424838 1.459995 18 H 1.106886 3.486725 5.362722 1.803837 3.066630 19 H 3.916228 5.553657 5.915171 5.000210 2.432540 16 17 18 19 16 O 0.000000 17 O 2.581204 0.000000 18 H 2.079871 3.565048 0.000000 19 H 3.688345 2.993679 3.970001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3455149 0.7050773 0.5791132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1899168585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772635271087E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264309 0.000108477 0.000319571 2 6 0.000203342 0.000022394 -0.000237501 3 6 0.000042206 -0.000086601 -0.000441633 4 6 0.000029743 -0.000066988 -0.000188589 5 6 0.000093039 0.000023736 0.000307515 6 6 0.000252621 0.000136932 0.000586626 7 1 0.000018932 -0.000074511 -0.000068993 8 1 0.000025485 0.000017382 0.000046879 9 1 0.000021451 0.000004283 -0.000039140 10 6 0.000024592 -0.000294430 -0.000648476 11 6 -0.000058577 -0.000114556 -0.000362478 12 1 0.000002756 0.000000819 0.000042665 13 1 0.000011810 0.000013382 0.000090690 14 1 -0.000004866 -0.000009260 -0.000028624 15 16 -0.001200053 0.000049403 0.000173285 16 8 0.000137549 -0.000259489 -0.000730354 17 8 0.000139391 0.000534265 0.001312974 18 1 -0.000017865 -0.000009454 -0.000036806 19 1 0.000014136 0.000004215 -0.000097611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312974 RMS 0.000320996 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015827469 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 9.95654 # 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 2.939339 -1.086619 -0.236853 2 6 0 1.671307 -1.560264 0.108118 3 6 0 0.630950 -0.654096 0.358425 4 6 0 0.874815 0.732627 0.273228 5 6 0 2.146931 1.197947 -0.074895 6 6 0 3.177258 0.288789 -0.331464 7 1 0 -1.013917 -0.891654 1.728463 8 1 0 3.745333 -1.792078 -0.435758 9 1 0 1.492210 -2.631191 0.180426 10 6 0 -0.741251 -1.112062 0.676483 11 6 0 -0.279791 1.668161 0.500318 12 1 0 2.334706 2.268150 -0.153875 13 1 0 4.165507 0.652139 -0.608206 14 1 0 -0.060647 2.717660 0.217117 15 16 0 -1.913276 -0.271376 -0.472863 16 8 0 -1.353180 1.324207 -0.381785 17 8 0 -3.215815 -0.372662 0.179382 18 1 0 -0.641160 1.645187 1.546274 19 1 0 -0.876206 -2.203599 0.577196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396872 0.000000 3 C 2.422827 1.402190 0.000000 4 C 2.798589 2.432902 1.410578 0.000000 5 C 2.423507 2.804896 2.432289 1.398568 0.000000 6 C 1.399037 2.424896 2.801547 2.421548 1.397845 7 H 4.419131 3.206709 2.153840 2.885014 4.196367 8 H 1.089431 2.156646 3.409561 3.888016 3.409598 9 H 2.157315 1.088204 2.163876 3.421266 3.893090 10 C 3.792305 2.518801 1.481159 2.485390 3.773899 11 C 4.300586 3.792536 2.498492 1.503299 2.537903 12 H 3.409830 3.894290 3.421221 2.161372 1.089417 13 H 2.159784 3.410115 3.890208 3.407647 2.158003 14 H 4.866061 4.616512 3.444854 2.195130 2.695960 15 S 4.926277 3.853311 2.703813 3.055834 4.336193 16 O 4.925323 4.208051 2.897993 2.396449 3.515807 17 O 6.210387 5.029854 3.861200 4.238363 5.593792 18 H 4.843788 4.206033 2.883740 2.179814 3.256020 19 H 4.058165 2.669032 2.172634 3.432185 4.597292 6 7 8 9 10 6 C 0.000000 7 H 4.816918 0.000000 8 H 2.159535 5.305193 0.000000 9 H 3.409942 3.420977 2.482006 0.000000 10 C 4.281712 1.108868 4.672145 2.746302 0.000000 11 C 3.813885 2.932564 5.389908 4.661196 2.823760 12 H 2.158541 4.974016 4.307525 4.982479 4.645088 13 H 1.088689 5.888102 2.486057 4.306821 5.370205 14 H 4.084653 4.027411 5.937126 5.569823 3.916761 15 S 5.123214 2.457525 5.859502 4.194384 1.844286 16 O 4.647525 3.078683 5.975698 4.904844 2.725765 17 O 6.447470 2.741780 7.130968 5.221729 2.630073 18 H 4.466099 2.570546 5.914775 4.970334 2.892919 19 H 4.844402 1.750879 4.749110 2.439192 1.104320 11 12 13 14 15 11 C 0.000000 12 H 2.761078 0.000000 13 H 4.692739 2.483895 0.000000 14 H 1.108908 2.465241 4.775763 0.000000 15 S 2.716092 4.959465 6.150024 3.583664 0.000000 16 O 1.431284 3.813591 5.564067 1.992747 1.693483 17 O 3.590013 6.155748 7.493625 4.416628 1.460236 18 H 1.106860 3.483442 5.360222 1.803844 3.060785 19 H 3.918181 5.553463 5.914328 5.001358 2.431384 16 17 18 19 16 O 0.000000 17 O 2.581411 0.000000 18 H 2.080243 3.545272 0.000000 19 H 3.686809 2.997391 3.975866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522668 0.7036480 0.5779574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1608632530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000212 -0.000167 -0.000191 Rot= 1.000000 -0.000209 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774270650264E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233877 0.000105122 0.000284248 2 6 0.000184525 0.000023061 -0.000234921 3 6 0.000036148 -0.000078336 -0.000409215 4 6 0.000025348 -0.000061074 -0.000164042 5 6 0.000080025 0.000024243 0.000310052 6 6 0.000226173 0.000129007 0.000556076 7 1 0.000017855 -0.000070476 -0.000066410 8 1 0.000022750 0.000016159 0.000040961 9 1 0.000019805 0.000004890 -0.000038833 10 6 0.000019977 -0.000278472 -0.000605821 11 6 -0.000062733 -0.000107848 -0.000348102 12 1 0.000001805 0.000000281 0.000043114 13 1 0.000009076 0.000012065 0.000085872 14 1 -0.000005173 -0.000008898 -0.000027763 15 16 -0.001118877 0.000031291 0.000180884 16 8 0.000142947 -0.000263084 -0.000716566 17 8 0.000171804 0.000524717 0.001238499 18 1 -0.000018705 -0.000008398 -0.000036479 19 1 0.000013372 0.000005750 -0.000091553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238499 RMS 0.000303966 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016721926 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 10.22592 # 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 2.944371 -1.084472 -0.231415 2 6 0 1.674428 -1.560088 0.103450 3 6 0 0.631494 -0.655691 0.350262 4 6 0 0.874758 0.731336 0.270178 5 6 0 2.148751 1.198745 -0.068581 6 6 0 3.181794 0.291436 -0.320300 7 1 0 -1.011058 -0.907407 1.719054 8 1 0 3.752331 -1.788670 -0.426724 9 1 0 1.495869 -2.631403 0.171279 10 6 0 -0.740405 -1.117553 0.664226 11 6 0 -0.281154 1.666108 0.493316 12 1 0 2.335914 2.269345 -0.143531 13 1 0 4.171677 0.656472 -0.588815 14 1 0 -0.061831 2.715609 0.210324 15 16 0 -1.920960 -0.271162 -0.472029 16 8 0 -1.350798 1.320389 -0.392762 17 8 0 -3.214817 -0.364774 0.198916 18 1 0 -0.645991 1.643334 1.538041 19 1 0 -0.873356 -2.208522 0.555286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396818 0.000000 3 C 2.423139 1.402341 0.000000 4 C 2.798581 2.432672 1.410473 0.000000 5 C 2.423346 2.804592 2.432372 1.398674 0.000000 6 C 1.399068 2.424841 2.801916 2.421692 1.397766 7 H 4.413739 3.201250 2.152888 2.888082 4.197131 8 H 1.089421 2.156621 3.409835 3.887998 3.409455 9 H 2.157155 1.088210 2.163936 3.421049 3.892792 10 C 3.792209 2.518279 1.481215 2.486446 3.774847 11 C 4.300574 3.792708 2.498828 1.503237 2.537438 12 H 3.409697 3.893985 3.421216 2.161390 1.089418 13 H 2.159838 3.410076 3.890570 3.407807 2.157993 14 H 4.865490 4.616015 3.444698 2.195021 2.695429 15 S 4.938706 3.862554 2.709068 3.061359 4.345797 16 O 4.925228 4.206586 2.895938 2.395740 3.516637 17 O 6.216008 5.034144 3.860265 4.234520 5.593212 18 H 4.843821 4.207649 2.885880 2.179884 3.254148 19 H 4.056775 2.667550 2.172070 3.432193 4.596935 6 7 8 9 10 6 C 0.000000 7 H 4.814166 0.000000 8 H 2.159555 5.298194 0.000000 9 H 3.409836 3.413568 2.481820 0.000000 10 C 4.282311 1.109087 4.671750 2.745116 0.000000 11 C 3.813621 2.942478 5.389895 4.661558 2.826463 12 H 2.158445 4.976264 4.307426 4.982180 4.646213 13 H 1.088678 5.884956 2.486130 4.306718 5.370831 14 H 4.084027 4.037765 5.936513 5.569425 3.919135 15 S 5.135917 2.456333 5.872914 4.202298 1.844224 16 O 4.648482 3.088408 5.975728 4.902888 2.726420 17 O 6.451111 2.731634 7.138632 5.227709 2.627909 18 H 4.464639 2.583084 5.914744 4.972824 2.897406 19 H 4.843622 1.751061 4.747378 2.437112 1.104426 11 12 13 14 15 11 C 0.000000 12 H 2.760166 0.000000 13 H 4.692342 2.483881 0.000000 14 H 1.108891 2.464456 4.775066 0.000000 15 S 2.715488 4.968206 6.163958 3.583681 0.000000 16 O 1.431361 3.815034 5.565694 1.992934 1.692455 17 O 3.580158 6.153574 7.498251 4.407971 1.460478 18 H 1.106832 3.480134 5.357923 1.803843 3.054706 19 H 3.920115 5.553292 5.913502 5.002463 2.430270 16 17 18 19 16 O 0.000000 17 O 2.581555 0.000000 18 H 2.080637 3.524858 0.000000 19 H 3.685099 3.001475 3.981746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3587194 0.7023155 0.5768978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1366912374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775818401848E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207389 0.000101366 0.000254348 2 6 0.000168285 0.000023478 -0.000229894 3 6 0.000030883 -0.000071192 -0.000379731 4 6 0.000021168 -0.000056000 -0.000144138 5 6 0.000067726 0.000023742 0.000307897 6 6 0.000202202 0.000120902 0.000526336 7 1 0.000016929 -0.000066715 -0.000064135 8 1 0.000020324 0.000015082 0.000036036 9 1 0.000018410 0.000005435 -0.000038094 10 6 0.000015853 -0.000263586 -0.000566398 11 6 -0.000065235 -0.000101325 -0.000333951 12 1 0.000000853 -0.000000310 0.000042896 13 1 0.000006565 0.000010774 0.000081233 14 1 -0.000005349 -0.000008552 -0.000027009 15 16 -0.001042302 0.000017491 0.000187277 16 8 0.000142921 -0.000263103 -0.000694646 17 8 0.000199709 0.000512567 0.001163820 18 1 -0.000018966 -0.000007345 -0.000035923 19 1 0.000012637 0.000007291 -0.000085926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163820 RMS 0.000287327 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017726725 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 10.49529 # 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 2.949145 -1.082310 -0.226251 2 6 0 1.677404 -1.559879 0.098635 3 6 0 0.631980 -0.657255 0.342233 4 6 0 0.874622 0.730068 0.267335 5 6 0 2.150438 1.199556 -0.061993 6 6 0 3.186092 0.294086 -0.309122 7 1 0 -1.008254 -0.923204 1.709644 8 1 0 3.758970 -1.785254 -0.418274 9 1 0 1.499387 -2.631574 0.161835 10 6 0 -0.739594 -1.123049 0.652081 11 6 0 -0.282629 1.664088 0.486220 12 1 0 2.337002 2.270549 -0.132722 13 1 0 4.177537 0.660794 -0.569425 14 1 0 -0.063111 2.713552 0.203320 15 16 0 -1.928480 -0.271042 -0.471116 16 8 0 -1.348318 1.316382 -0.403984 17 8 0 -3.213363 -0.356639 0.218415 18 1 0 -0.651139 1.641663 1.529631 19 1 0 -0.870519 -2.213353 0.533446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396763 0.000000 3 C 2.423448 1.402492 0.000000 4 C 2.798569 2.432443 1.410372 0.000000 5 C 2.423186 2.804291 2.432460 1.398778 0.000000 6 C 1.399099 2.424787 2.802285 2.421833 1.397687 7 H 4.408402 3.195852 2.151955 2.891157 4.197874 8 H 1.089412 2.156596 3.410106 3.887977 3.409311 9 H 2.156995 1.088216 2.163996 3.420834 3.892496 10 C 3.792087 2.517738 1.481278 2.487522 3.775802 11 C 4.300544 3.792877 2.499174 1.503174 2.536955 12 H 3.409564 3.893684 3.421216 2.161407 1.089419 13 H 2.159891 3.410038 3.890932 3.407963 2.157982 14 H 4.864851 4.615470 3.444529 2.194914 2.694878 15 S 4.950690 3.871449 2.714157 3.066743 4.355182 16 O 4.924784 4.204819 2.893728 2.394973 3.517371 17 O 6.221000 5.038030 3.859063 4.230243 5.592024 18 H 4.844089 4.209482 2.888136 2.179987 3.252316 19 H 4.055395 2.666083 2.171522 3.432210 4.596594 6 7 8 9 10 6 C 0.000000 7 H 4.811419 0.000000 8 H 2.159574 5.291275 0.000000 9 H 3.409731 3.406245 2.481633 0.000000 10 C 4.282895 1.109305 4.671322 2.743907 0.000000 11 C 3.813332 2.952520 5.389860 4.661922 2.829214 12 H 2.158350 4.978465 4.307327 4.981885 4.647350 13 H 1.088667 5.881806 2.486201 4.306613 5.371438 14 H 4.083347 4.048246 5.935817 5.568976 3.921545 15 S 5.148248 2.455168 5.885806 4.209871 1.844163 16 O 4.649189 3.098195 5.975345 4.900606 2.727021 17 O 6.454050 2.721630 7.145610 5.233407 2.625830 18 H 4.463330 2.595858 5.914994 4.975559 2.901991 19 H 4.842857 1.751257 4.745651 2.435047 1.104527 11 12 13 14 15 11 C 0.000000 12 H 2.759230 0.000000 13 H 4.691916 2.483866 0.000000 14 H 1.108871 2.463679 4.774311 0.000000 15 S 2.714782 4.976799 6.177494 3.583610 0.000000 16 O 1.431452 3.816491 5.567068 1.993153 1.691452 17 O 3.569910 6.150770 7.502085 4.398908 1.460721 18 H 1.106801 3.476766 5.355769 1.803836 3.048447 19 H 3.922039 5.553138 5.912691 5.003527 2.429197 16 17 18 19 16 O 0.000000 17 O 2.581623 0.000000 18 H 2.081041 3.503925 0.000000 19 H 3.683219 3.005920 3.987689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648795 0.7010717 0.5759258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1168434608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777280332405E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184167 0.000097180 0.000229120 2 6 0.000154191 0.000023683 -0.000222678 3 6 0.000026313 -0.000064953 -0.000352697 4 6 0.000017359 -0.000051565 -0.000128147 5 6 0.000056195 0.000022407 0.000301675 6 6 0.000180410 0.000112651 0.000497185 7 1 0.000016132 -0.000063182 -0.000062171 8 1 0.000018148 0.000014109 0.000031961 9 1 0.000017214 0.000005912 -0.000036975 10 6 0.000012124 -0.000249485 -0.000529761 11 6 -0.000066204 -0.000094905 -0.000319791 12 1 -0.000000075 -0.000000925 0.000042099 13 1 0.000004240 0.000009502 0.000076730 14 1 -0.000005400 -0.000008207 -0.000026305 15 16 -0.000969880 0.000007527 0.000192509 16 8 0.000138474 -0.000259780 -0.000666084 17 8 0.000223414 0.000497447 0.001089111 18 1 -0.000018746 -0.000006308 -0.000035118 19 1 0.000011926 0.000008892 -0.000080662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089111 RMS 0.000270936 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018871689 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 10.76467 # 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 2.953695 -1.080139 -0.221302 2 6 0 1.680261 -1.559645 0.093708 3 6 0 0.632412 -0.658795 0.334308 4 6 0 0.874405 0.728815 0.264643 5 6 0 2.151987 1.200368 -0.055188 6 6 0 3.190169 0.296731 -0.297927 7 1 0 -1.005491 -0.939084 1.700206 8 1 0 3.765306 -1.781832 -0.410284 9 1 0 1.502800 -2.631707 0.152160 10 6 0 -0.738813 -1.128560 0.640009 11 6 0 -0.284199 1.662102 0.479026 12 1 0 2.337954 2.271746 -0.121543 13 1 0 4.183108 0.665094 -0.550024 14 1 0 -0.064467 2.711487 0.196081 15 16 0 -1.935844 -0.270993 -0.470126 16 8 0 -1.345797 1.312220 -0.415364 17 8 0 -3.211463 -0.348283 0.237860 18 1 0 -0.656514 1.640188 1.521064 19 1 0 -0.867693 -2.218099 0.511608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396708 0.000000 3 C 2.423755 1.402642 0.000000 4 C 2.798555 2.432215 1.410275 0.000000 5 C 2.423024 2.803991 2.432550 1.398882 0.000000 6 C 1.399129 2.424733 2.802654 2.421971 1.397607 7 H 4.403095 3.190485 2.151038 2.894259 4.198610 8 H 1.089404 2.156569 3.410375 3.887955 3.409167 9 H 2.156835 1.088222 2.164055 3.420621 3.892203 10 C 3.791942 2.517181 1.481348 2.488617 3.776762 11 C 4.300501 3.793050 2.499536 1.503112 2.536451 12 H 3.409431 3.893385 3.421219 2.161423 1.089420 13 H 2.159942 3.410000 3.891294 3.408117 2.157971 14 H 4.864148 4.614880 3.444350 2.194805 2.694305 15 S 4.962281 3.880045 2.719089 3.071971 4.364337 16 O 4.924091 4.202831 2.891404 2.394173 3.518057 17 O 6.225402 5.041542 3.857603 4.225539 5.590241 18 H 4.844546 4.211507 2.890509 2.180116 3.250490 19 H 4.054025 2.664634 2.170986 3.432230 4.596264 6 7 8 9 10 6 C 0.000000 7 H 4.808673 0.000000 8 H 2.159591 5.284402 0.000000 9 H 3.409626 3.398962 2.481445 0.000000 10 C 4.283466 1.109520 4.670864 2.742677 0.000000 11 C 3.813021 2.962720 5.389810 4.662296 2.832028 12 H 2.158254 4.980645 4.307227 4.981591 4.648498 13 H 1.088656 5.878647 2.486269 4.306509 5.372028 14 H 4.082615 4.058890 5.935045 5.568481 3.924000 15 S 5.160230 2.454026 5.898249 4.217166 1.844100 16 O 4.649730 3.108024 5.974660 4.898076 2.727572 17 O 6.456315 2.711792 7.151956 5.238859 2.623843 18 H 4.462126 2.608931 5.915473 4.978516 2.906716 19 H 4.842103 1.751466 4.743933 2.433005 1.104623 11 12 13 14 15 11 C 0.000000 12 H 2.758267 0.000000 13 H 4.691461 2.483852 0.000000 14 H 1.108850 2.462902 4.773499 0.000000 15 S 2.713978 4.985217 6.190656 3.583444 0.000000 16 O 1.431552 3.817989 5.568276 1.993394 1.690479 17 O 3.559310 6.147337 7.505157 4.389479 1.460966 18 H 1.106771 3.473307 5.353705 1.803824 3.042062 19 H 3.923963 5.552995 5.911891 5.004553 2.428162 16 17 18 19 16 O 0.000000 17 O 2.581605 0.000000 18 H 2.081449 3.482585 0.000000 19 H 3.681170 3.010715 3.993742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707530 0.6999090 0.5750331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1007844146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000166 -0.000158 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778657475709E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.69D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163630 0.000092563 0.000207825 2 6 0.000141857 0.000023711 -0.000213557 3 6 0.000022353 -0.000059433 -0.000327667 4 6 0.000014032 -0.000047606 -0.000115369 5 6 0.000045467 0.000020413 0.000291991 6 6 0.000160531 0.000104299 0.000468428 7 1 0.000015443 -0.000059826 -0.000060510 8 1 0.000016171 0.000013204 0.000028600 9 1 0.000016176 0.000006317 -0.000035526 10 6 0.000008706 -0.000235930 -0.000495454 11 6 -0.000065805 -0.000088537 -0.000305417 12 1 -0.000000960 -0.000001540 0.000040802 13 1 0.000002074 0.000008247 0.000072325 14 1 -0.000005337 -0.000007856 -0.000025605 15 16 -0.000901178 0.000000852 0.000196649 16 8 0.000130552 -0.000253424 -0.000632266 17 8 0.000243191 0.000479253 0.001014501 18 1 -0.000018137 -0.000005300 -0.000034063 19 1 0.000011234 0.000010593 -0.000075687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014501 RMS 0.000254704 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020191934 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 11.03406 # 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 2.958055 -1.077963 -0.216510 2 6 0 1.683019 -1.559388 0.088700 3 6 0 0.632796 -0.660318 0.326461 4 6 0 0.874104 0.727569 0.262055 5 6 0 2.153396 1.201171 -0.048216 6 6 0 3.194041 0.299362 -0.286711 7 1 0 -1.002756 -0.955089 1.690706 8 1 0 3.771390 -1.778410 -0.402635 9 1 0 1.506136 -2.631805 0.142315 10 6 0 -0.738060 -1.134097 0.627972 11 6 0 -0.285846 1.660154 0.471729 12 1 0 2.338759 2.272923 -0.110082 13 1 0 4.188409 0.669364 -0.530599 14 1 0 -0.065881 2.709414 0.188587 15 16 0 -1.943066 -0.270996 -0.469059 16 8 0 -1.343284 1.307933 -0.426832 17 8 0 -3.209126 -0.339738 0.257238 18 1 0 -0.662034 1.638919 1.512359 19 1 0 -0.864878 -2.222762 0.489702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.424062 1.402792 0.000000 4 C 2.798540 2.431989 1.410181 0.000000 5 C 2.422860 2.803691 2.432643 1.398984 0.000000 6 C 1.399158 2.424679 2.803024 2.422109 1.397526 7 H 4.397794 3.185120 2.150135 2.897410 4.199357 8 H 1.089396 2.156542 3.410643 3.887932 3.409020 9 H 2.156675 1.088228 2.164115 3.420409 3.891908 10 C 3.791776 2.516607 1.481425 2.489733 3.777728 11 C 4.300448 3.793230 2.499920 1.503051 2.535924 12 H 3.409295 3.893085 3.421225 2.161439 1.089421 13 H 2.159993 3.409962 3.891656 3.408270 2.157959 14 H 4.863386 4.614250 3.444163 2.194693 2.693708 15 S 4.973527 3.888386 2.723874 3.077029 4.373259 16 O 4.923236 4.200692 2.889006 2.393365 3.518739 17 O 6.229249 5.044704 3.855895 4.220419 5.587876 18 H 4.845150 4.213697 2.892997 2.180261 3.248640 19 H 4.052668 2.663203 2.170462 3.432249 4.595939 6 7 8 9 10 6 C 0.000000 7 H 4.805926 0.000000 8 H 2.159608 5.277538 0.000000 9 H 3.409520 3.391670 2.481256 0.000000 10 C 4.284025 1.109735 4.670378 2.741425 0.000000 11 C 3.812689 2.973106 5.389750 4.662684 2.834916 12 H 2.158158 4.982832 4.307124 4.981297 4.649658 13 H 1.088646 5.875477 2.486337 4.306403 5.372602 14 H 4.081831 4.069727 5.934203 5.567944 3.926508 15 S 5.171888 2.452907 5.910307 4.224239 1.844034 16 O 4.650180 3.117883 5.973776 4.895371 2.728079 17 O 6.457932 2.702140 7.157711 5.244090 2.621949 18 H 4.460984 2.622361 5.916130 4.981673 2.911621 19 H 4.841358 1.751689 4.742225 2.430988 1.104714 11 12 13 14 15 11 C 0.000000 12 H 2.757271 0.000000 13 H 4.690979 2.483836 0.000000 14 H 1.108829 2.462117 4.772632 0.000000 15 S 2.713080 4.993437 6.203471 3.583179 0.000000 16 O 1.431659 3.819552 5.569395 1.993653 1.689538 17 O 3.548400 6.143285 7.507496 4.379731 1.461212 18 H 1.106742 3.469731 5.351682 1.803810 3.035595 19 H 3.925893 5.552856 5.911101 5.005540 2.427159 16 17 18 19 16 O 0.000000 17 O 2.581499 0.000000 18 H 2.081854 3.460939 0.000000 19 H 3.678955 3.015844 3.999944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763440 0.6988204 0.5742121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0880145276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779950367147E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145255 0.000087520 0.000189784 2 6 0.000130974 0.000023581 -0.000202819 3 6 0.000018916 -0.000054453 -0.000304232 4 6 0.000011228 -0.000043995 -0.000105149 5 6 0.000035587 0.000017920 0.000279412 6 6 0.000142327 0.000095918 0.000439899 7 1 0.000014843 -0.000056597 -0.000059138 8 1 0.000014353 0.000012342 0.000025821 9 1 0.000015260 0.000006650 -0.000033799 10 6 0.000005546 -0.000222731 -0.000463022 11 6 -0.000064205 -0.000082199 -0.000290676 12 1 -0.000001785 -0.000002135 0.000039096 13 1 0.000000045 0.000007011 0.000067984 14 1 -0.000005176 -0.000007498 -0.000024869 15 16 -0.000835754 -0.000003094 0.000199726 16 8 0.000120028 -0.000244393 -0.000594455 17 8 0.000259223 0.000458064 0.000940138 18 1 -0.000017224 -0.000004333 -0.000032773 19 1 0.000010560 0.000012423 -0.000070929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940138 RMS 0.000238577 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021723781 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 11.30345 # 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 2.962251 -1.075789 -0.211821 2 6 0 1.685699 -1.559113 0.083640 3 6 0 0.633135 -0.661830 0.318666 4 6 0 0.873719 0.726324 0.259525 5 6 0 2.154667 1.201955 -0.041124 6 6 0 3.197723 0.301970 -0.275467 7 1 0 -1.000036 -0.971258 1.681111 8 1 0 3.777264 -1.774991 -0.395221 9 1 0 1.509422 -2.631869 0.132358 10 6 0 -0.737331 -1.139666 0.615931 11 6 0 -0.287554 1.658247 0.464325 12 1 0 2.339408 2.274069 -0.098417 13 1 0 4.193455 0.673593 -0.511137 14 1 0 -0.067332 2.707334 0.180824 15 16 0 -1.950157 -0.271032 -0.467916 16 8 0 -1.340824 1.303552 -0.438325 17 8 0 -3.206360 -0.331035 0.276540 18 1 0 -0.667628 1.637867 1.503531 19 1 0 -0.862072 -2.227343 0.467659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396597 0.000000 3 C 2.424368 1.402942 0.000000 4 C 2.798525 2.431762 1.410089 0.000000 5 C 2.422695 2.803389 2.432736 1.399086 0.000000 6 C 1.399185 2.424624 2.803394 2.422248 1.397446 7 H 4.392475 3.179726 2.149244 2.900630 4.200131 8 H 1.089387 2.156515 3.410911 3.887910 3.408873 9 H 2.156515 1.088234 2.164173 3.420198 3.891612 10 C 3.791591 2.516017 1.481510 2.490869 3.778699 11 C 4.300391 3.793422 2.500328 1.502990 2.535374 12 H 3.409156 3.892784 3.421232 2.161453 1.089422 13 H 2.160044 3.409923 3.892018 3.408423 2.157947 14 H 4.862568 4.613581 3.443969 2.194578 2.693085 15 S 4.984473 3.896513 2.728521 3.081909 4.381942 16 O 4.922298 4.198468 2.886568 2.392569 3.519453 17 O 6.232569 5.047537 3.853949 4.214896 5.584942 18 H 4.845862 4.216030 2.895599 2.180416 3.246741 19 H 4.051323 2.661793 2.169948 3.432265 4.595613 6 7 8 9 10 6 C 0.000000 7 H 4.803175 0.000000 8 H 2.159624 5.270649 0.000000 9 H 3.409413 3.384324 2.481066 0.000000 10 C 4.284572 1.109948 4.669865 2.740149 0.000000 11 C 3.812339 2.983705 5.389684 4.663092 2.837887 12 H 2.158061 4.985053 4.307019 4.981001 4.650829 13 H 1.088635 5.872294 2.486405 4.306297 5.373159 14 H 4.081000 4.080789 5.933295 5.567369 3.929075 15 S 5.183245 2.451808 5.922038 4.231143 1.843962 16 O 4.650601 3.127763 5.972781 4.892558 2.728547 17 O 6.458923 2.692688 7.162910 5.249117 2.620148 18 H 4.459864 2.636202 5.916918 4.985008 2.916742 19 H 4.840620 1.751928 4.740531 2.429003 1.104801 11 12 13 14 15 11 C 0.000000 12 H 2.756237 0.000000 13 H 4.690470 2.483819 0.000000 14 H 1.108807 2.461319 4.771711 0.000000 15 S 2.712091 5.001443 6.215959 3.582813 0.000000 16 O 1.431769 3.821197 5.570493 1.993923 1.688631 17 O 3.537222 6.138624 7.509126 4.369708 1.461459 18 H 1.106716 3.466014 5.349658 1.803793 3.029088 19 H 3.927836 5.552714 5.910315 5.006488 2.426187 16 17 18 19 16 O 0.000000 17 O 2.581304 0.000000 18 H 2.082249 3.439076 0.000000 19 H 3.676578 3.021290 4.006331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816548 0.6977998 0.5734558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0780767510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781159265682E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=7.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128646 0.000082102 0.000174330 2 6 0.000121227 0.000023325 -0.000190761 3 6 0.000015933 -0.000049905 -0.000282038 4 6 0.000009009 -0.000040611 -0.000096908 5 6 0.000026531 0.000015082 0.000264499 6 6 0.000125602 0.000087553 0.000411472 7 1 0.000014314 -0.000053452 -0.000058033 8 1 0.000012660 0.000011503 0.000023519 9 1 0.000014435 0.000006911 -0.000031836 10 6 0.000002601 -0.000209738 -0.000432025 11 6 -0.000061601 -0.000075889 -0.000275448 12 1 -0.000002540 -0.000002697 0.000037048 13 1 -0.000001858 0.000005798 0.000063686 14 1 -0.000004933 -0.000007131 -0.000024064 15 16 -0.000773210 -0.000004843 0.000201738 16 8 0.000107704 -0.000233075 -0.000553769 17 8 0.000271664 0.000434089 0.000866181 18 1 -0.000016085 -0.000003420 -0.000031270 19 1 0.000009902 0.000014399 -0.000066320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866181 RMS 0.000222534 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023513853 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 11.57283 # 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 2.966307 -1.073623 -0.207188 2 6 0 1.688316 -1.558824 0.078556 3 6 0 0.633433 -0.663334 0.310902 4 6 0 0.873252 0.725075 0.257015 5 6 0 2.155799 1.202712 -0.033954 6 6 0 3.201226 0.304548 -0.264194 7 1 0 -0.997323 -0.987629 1.671389 8 1 0 3.782964 -1.771581 -0.387946 9 1 0 1.512678 -2.631904 0.122339 10 6 0 -0.736624 -1.145275 0.603850 11 6 0 -0.289307 1.656384 0.456812 12 1 0 2.339896 2.275176 -0.086618 13 1 0 4.198262 0.677773 -0.491631 14 1 0 -0.068804 2.705246 0.172780 15 16 0 -1.957126 -0.271083 -0.466696 16 8 0 -1.338452 1.299105 -0.449791 17 8 0 -3.203171 -0.322207 0.295763 18 1 0 -0.673234 1.637036 1.494596 19 1 0 -0.859274 -2.231841 0.445412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396542 0.000000 3 C 2.424676 1.403091 0.000000 4 C 2.798513 2.431536 1.409999 0.000000 5 C 2.422527 2.803084 2.432828 1.399188 0.000000 6 C 1.399211 2.424568 2.803764 2.422388 1.397365 7 H 4.387118 3.174278 2.148362 2.903939 4.200949 8 H 1.089380 2.156488 3.411180 3.887890 3.408724 9 H 2.156354 1.088241 2.164232 3.419987 3.891313 10 C 3.791387 2.515411 1.481601 2.492028 3.779676 11 C 4.300332 3.793630 2.500766 1.502930 2.534800 12 H 3.409015 3.892479 3.421239 2.161467 1.089424 13 H 2.160094 3.409883 3.892381 3.408577 2.157935 14 H 4.861700 4.612878 3.443769 2.194458 2.692435 15 S 4.995158 3.904462 2.733042 3.086605 4.390386 16 O 4.921346 4.196216 2.884120 2.391803 3.520227 17 O 6.235386 5.050054 3.851770 4.208982 5.581456 18 H 4.846649 4.218485 2.898312 2.180574 3.244770 19 H 4.049990 2.660404 2.169443 3.432272 4.595281 6 7 8 9 10 6 C 0.000000 7 H 4.800419 0.000000 8 H 2.159640 5.263705 0.000000 9 H 3.409304 3.376878 2.480876 0.000000 10 C 4.285108 1.110160 4.669325 2.738847 0.000000 11 C 3.811972 2.994543 5.389615 4.663522 2.840951 12 H 2.157962 4.987336 4.306912 4.980702 4.652011 13 H 1.088625 5.869099 2.486474 4.306190 5.373702 14 H 4.080122 4.092103 5.932328 5.566759 3.931707 15 S 5.194320 2.450728 5.933492 4.237922 1.843883 16 O 4.651050 3.137662 5.971754 4.889694 2.728983 17 O 6.459310 2.683449 7.167582 5.253953 2.618437 18 H 4.458734 2.650502 5.917799 4.988503 2.922106 19 H 4.839883 1.752181 4.738850 2.427053 1.104885 11 12 13 14 15 11 C 0.000000 12 H 2.755164 0.000000 13 H 4.689935 2.483799 0.000000 14 H 1.108787 2.460505 4.770738 0.000000 15 S 2.711018 5.009221 6.228141 3.582349 0.000000 16 O 1.431881 3.822938 5.571625 1.994200 1.687760 17 O 3.525814 6.133368 7.510070 4.359456 1.461707 18 H 1.106694 3.462140 5.347594 1.803775 3.022576 19 H 3.929794 5.552562 5.909532 5.007395 2.425240 16 17 18 19 16 O 0.000000 17 O 2.581023 0.000000 18 H 2.082631 3.417077 0.000000 19 H 3.674041 3.027037 4.012930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866857 0.6968419 0.5727580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705603920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000140 -0.000156 -0.000237 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782284325047E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113454 0.000076354 0.000160883 2 6 0.000112384 0.000022962 -0.000177647 3 6 0.000013333 -0.000045682 -0.000260781 4 6 0.000007376 -0.000037372 -0.000090111 5 6 0.000018319 0.000012031 0.000247748 6 6 0.000110182 0.000079280 0.000383069 7 1 0.000013841 -0.000050350 -0.000057173 8 1 0.000011060 0.000010680 0.000021584 9 1 0.000013673 0.000007102 -0.000029696 10 6 -0.000000178 -0.000196834 -0.000402101 11 6 -0.000058182 -0.000069620 -0.000259672 12 1 -0.000003216 -0.000003213 0.000034732 13 1 -0.000003648 0.000004611 0.000059404 14 1 -0.000004626 -0.000006759 -0.000023166 15 16 -0.000713231 -0.000004917 0.000202753 16 8 0.000094284 -0.000219881 -0.000511198 17 8 0.000280703 0.000407646 0.000792754 18 1 -0.000014786 -0.000002571 -0.000029586 19 1 0.000009257 0.000016532 -0.000061797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792754 RMS 0.000206583 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025626587 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 11.84222 # 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 2.970240 -1.071470 -0.202568 2 6 0 1.690883 -1.558524 0.073472 3 6 0 0.633694 -0.664832 0.303150 4 6 0 0.872703 0.723819 0.254492 5 6 0 2.156793 1.203437 -0.026743 6 6 0 3.204562 0.307089 -0.252887 7 1 0 -0.994610 -1.004238 1.661506 8 1 0 3.788519 -1.768185 -0.380722 9 1 0 1.515922 -2.631912 0.112309 10 6 0 -0.735937 -1.150926 0.591695 11 6 0 -0.291092 1.654568 0.449190 12 1 0 2.340218 2.276236 -0.074749 13 1 0 4.202840 0.681895 -0.472072 14 1 0 -0.070281 2.703154 0.164451 15 16 0 -1.963984 -0.271135 -0.465401 16 8 0 -1.336200 1.294620 -0.461187 17 8 0 -3.199566 -0.313285 0.314902 18 1 0 -0.678801 1.636434 1.485569 19 1 0 -0.856483 -2.236250 0.422897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396486 0.000000 3 C 2.424985 1.403241 0.000000 4 C 2.798504 2.431311 1.409909 0.000000 5 C 2.422356 2.802774 2.432918 1.399290 0.000000 6 C 1.399236 2.424509 2.804134 2.422532 1.397283 7 H 4.381704 3.168747 2.147487 2.907357 4.201827 8 H 1.089372 2.156461 3.411450 3.887873 3.408573 9 H 2.156193 1.088247 2.164289 3.419777 3.891009 10 C 3.791163 2.514785 1.481700 2.493210 3.780658 11 C 4.300274 3.793857 2.501235 1.502871 2.534200 12 H 3.408871 3.892170 3.421245 2.161481 1.089426 13 H 2.160144 3.409842 3.892743 3.408733 2.157923 14 H 4.860787 4.612144 3.443566 2.194332 2.691758 15 S 5.005616 3.912264 2.737444 3.091112 4.398589 16 O 4.920436 4.193987 2.881692 2.391080 3.521087 17 O 6.237718 5.052267 3.849365 4.202691 5.577432 18 H 4.847479 4.221040 2.901135 2.180731 3.242710 19 H 4.048670 2.659038 2.168944 3.432266 4.594937 6 7 8 9 10 6 C 0.000000 7 H 4.797658 0.000000 8 H 2.159655 5.256675 0.000000 9 H 3.409193 3.369289 2.480685 0.000000 10 C 4.285634 1.110372 4.668758 2.737517 0.000000 11 C 3.811588 3.005644 5.389547 4.663979 2.844116 12 H 2.157861 4.989707 4.306801 4.980399 4.653205 13 H 1.088614 5.865892 2.486544 4.306082 5.374230 14 H 4.079202 4.103695 5.931308 5.566119 3.934408 15 S 5.205130 2.449665 5.944714 4.244616 1.843796 16 O 4.651572 3.147580 5.970762 4.886834 2.729391 17 O 6.459110 2.674432 7.171747 5.258603 2.616816 18 H 4.457566 2.665302 5.918735 4.992137 2.927739 19 H 4.839146 1.752451 4.737185 2.425142 1.104967 11 12 13 14 15 11 C 0.000000 12 H 2.754047 0.000000 13 H 4.689375 2.483777 0.000000 14 H 1.108768 2.459671 4.769718 0.000000 15 S 2.709867 5.016759 6.240034 3.581790 0.000000 16 O 1.431992 3.824782 5.572837 1.994478 1.686926 17 O 3.514215 6.127533 7.510348 4.349019 1.461955 18 H 1.106676 3.458095 5.345458 1.803758 3.016090 19 H 3.931771 5.552394 5.908746 5.008255 2.424316 16 17 18 19 16 O 0.000000 17 O 2.580661 0.000000 18 H 2.082996 3.395014 0.000000 19 H 3.671345 3.033067 4.019767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3914351 0.6959423 0.5721134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651037217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783325721250E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099426 0.000070360 0.000148929 2 6 0.000104201 0.000022524 -0.000163755 3 6 0.000011058 -0.000041739 -0.000240194 4 6 0.000006320 -0.000034197 -0.000084329 5 6 0.000010937 0.000008889 0.000229655 6 6 0.000095941 0.000071140 0.000354636 7 1 0.000013417 -0.000047262 -0.000056533 8 1 0.000009531 0.000009863 0.000019923 9 1 0.000012954 0.000007228 -0.000027421 10 6 -0.000002814 -0.000183923 -0.000372923 11 6 -0.000054134 -0.000063423 -0.000243325 12 1 -0.000003807 -0.000003676 0.000032211 13 1 -0.000005332 0.000003459 0.000055122 14 1 -0.000004271 -0.000006381 -0.000022160 15 16 -0.000655497 -0.000003813 0.000202770 16 8 0.000080386 -0.000205203 -0.000467585 17 8 0.000286446 0.000379124 0.000720036 18 1 -0.000013385 -0.000001795 -0.000027755 19 1 0.000008623 0.000018825 -0.000057302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720036 RMS 0.000190746 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028142909 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 12.11161 # 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 2.974067 -1.069335 -0.197921 2 6 0 1.693411 -1.558217 0.068412 3 6 0 0.633920 -0.666327 0.295395 4 6 0 0.872075 0.722553 0.251928 5 6 0 2.157651 1.204123 -0.019522 6 6 0 3.207737 0.309586 -0.241546 7 1 0 -0.991892 -1.021116 1.651430 8 1 0 3.793950 -1.764812 -0.373475 9 1 0 1.519165 -2.631895 0.102310 10 6 0 -0.735268 -1.156624 0.579434 11 6 0 -0.292897 1.652804 0.441458 12 1 0 2.340374 2.277243 -0.062864 13 1 0 4.207198 0.685952 -0.452460 14 1 0 -0.071746 2.701058 0.155833 15 16 0 -1.970740 -0.271173 -0.464029 16 8 0 -1.334093 1.290122 -0.472479 17 8 0 -3.195550 -0.304303 0.333958 18 1 0 -0.684284 1.636064 1.476464 19 1 0 -0.853697 -2.240563 0.400056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396430 0.000000 3 C 2.425296 1.403392 0.000000 4 C 2.798499 2.431086 1.409821 0.000000 5 C 2.422184 2.802458 2.433005 1.399393 0.000000 6 C 1.399260 2.424447 2.804505 2.422680 1.397201 7 H 4.376215 3.163112 2.146619 2.910903 4.202784 8 H 1.089364 2.156434 3.411721 3.887861 3.408420 9 H 2.156031 1.088254 2.164347 3.419566 3.890699 10 C 3.790919 2.514141 1.481805 2.494417 3.781647 11 C 4.300221 3.794105 2.501738 1.502813 2.533575 12 H 3.408723 3.891856 3.421248 2.161494 1.089428 13 H 2.160194 3.409798 3.893104 3.408892 2.157911 14 H 4.859834 4.611382 3.443360 2.194201 2.691055 15 S 5.015874 3.919946 2.741738 3.095430 4.406552 16 O 4.919620 4.191823 2.879306 2.390414 3.522051 17 O 6.239578 5.054182 3.846737 4.196038 5.572886 18 H 4.848328 4.223680 2.904065 2.180881 3.240547 19 H 4.047361 2.657696 2.168450 3.432242 4.594575 6 7 8 9 10 6 C 0.000000 7 H 4.794895 0.000000 8 H 2.159670 5.249535 0.000000 9 H 3.409080 3.361516 2.480494 0.000000 10 C 4.286149 1.110582 4.668163 2.736155 0.000000 11 C 3.811189 3.017030 5.389483 4.664465 2.847387 12 H 2.157758 4.992191 4.306689 4.980091 4.654413 13 H 1.088603 5.862676 2.486615 4.305973 5.374743 14 H 4.078242 4.115587 5.930242 5.565452 3.937183 15 S 5.215689 2.448617 5.955737 4.251257 1.843700 16 O 4.652204 3.157517 5.969862 4.884024 2.729776 17 O 6.458340 2.665644 7.175420 5.263068 2.615281 18 H 4.456336 2.680641 5.919697 4.995894 2.933660 19 H 4.838405 1.752736 4.735538 2.423277 1.105046 11 12 13 14 15 11 C 0.000000 12 H 2.752885 0.000000 13 H 4.688789 2.483752 0.000000 14 H 1.108750 2.458815 4.768651 0.000000 15 S 2.708644 5.024048 6.251651 3.581140 0.000000 16 O 1.432099 3.826735 5.574166 1.994752 1.686130 17 O 3.502459 6.121135 7.509975 4.338441 1.462204 18 H 1.106663 3.453867 5.343225 1.803742 3.009657 19 H 3.933766 5.552203 5.907955 5.009063 2.423412 16 17 18 19 16 O 0.000000 17 O 2.580224 0.000000 18 H 2.083340 3.372951 0.000000 19 H 3.668492 3.039366 4.026858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958997 0.6950971 0.5715173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0613927168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000130 -0.000157 -0.000253 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784283741236E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=7.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086317 0.000064161 0.000138005 2 6 0.000096560 0.000022015 -0.000149349 3 6 0.000009069 -0.000037973 -0.000220114 4 6 0.000005801 -0.000031069 -0.000079159 5 6 0.000004404 0.000005739 0.000210628 6 6 0.000082744 0.000063243 0.000326167 7 1 0.000013028 -0.000044145 -0.000056088 8 1 0.000008060 0.000009051 0.000018460 9 1 0.000012259 0.000007292 -0.000025049 10 6 -0.000005368 -0.000170998 -0.000344197 11 6 -0.000049601 -0.000057318 -0.000226394 12 1 -0.000004308 -0.000004080 0.000029540 13 1 -0.000006903 0.000002348 0.000050845 14 1 -0.000003889 -0.000006005 -0.000021039 15 16 -0.000599831 -0.000001903 0.000201878 16 8 0.000066511 -0.000189481 -0.000423683 17 8 0.000289076 0.000348944 0.000648146 18 1 -0.000011937 -0.000001099 -0.000025808 19 1 0.000008008 0.000021278 -0.000052788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648146 RMS 0.000175064 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031167570 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 12.38100 # 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 2.977798 -1.067226 -0.193217 2 6 0 1.695908 -1.557905 0.063398 3 6 0 0.634114 -0.667819 0.287624 4 6 0 0.871370 0.721276 0.249302 5 6 0 2.158375 1.204766 -0.012321 6 6 0 3.210759 0.312034 -0.230171 7 1 0 -0.989166 -1.038292 1.641131 8 1 0 3.799276 -1.761466 -0.366140 9 1 0 1.522419 -2.631857 0.092385 10 6 0 -0.734616 -1.162368 0.567042 11 6 0 -0.294711 1.651094 0.433618 12 1 0 2.340362 2.278192 -0.051015 13 1 0 4.211343 0.689937 -0.432796 14 1 0 -0.073188 2.698963 0.146926 15 16 0 -1.977400 -0.271186 -0.462581 16 8 0 -1.332152 1.285634 -0.483639 17 8 0 -3.191126 -0.295292 0.352927 18 1 0 -0.689647 1.635928 1.467292 19 1 0 -0.850918 -2.244770 0.376837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396373 0.000000 3 C 2.425610 1.403544 0.000000 4 C 2.798500 2.430862 1.409732 0.000000 5 C 2.422008 2.802135 2.433087 1.399497 0.000000 6 C 1.399283 2.424382 2.804875 2.422832 1.397119 7 H 4.370638 3.157351 2.145757 2.914594 4.203835 8 H 1.089357 2.156408 3.411996 3.887854 3.408266 9 H 2.155869 1.088261 2.164404 3.419355 3.890383 10 C 3.790655 2.513475 1.481916 2.495649 3.782642 11 C 4.300174 3.794378 2.502277 1.502757 2.532923 12 H 3.408572 3.891536 3.421248 2.161507 1.089431 13 H 2.160243 3.409753 3.893465 3.409056 2.157898 14 H 4.858846 4.610597 3.443152 2.194063 2.690326 15 S 5.025955 3.927530 2.745930 3.099555 4.414272 16 O 4.918939 4.189762 2.876982 2.389813 3.523131 17 O 6.240975 5.055801 3.843892 4.189035 5.567831 18 H 4.849173 4.226389 2.907097 2.181023 3.238269 19 H 4.046064 2.656379 2.167960 3.432196 4.594190 6 7 8 9 10 6 C 0.000000 7 H 4.792132 0.000000 8 H 2.159686 5.242260 0.000000 9 H 3.408964 3.353523 2.480303 0.000000 10 C 4.286653 1.110792 4.667539 2.734758 0.000000 11 C 3.810777 3.028721 5.389426 4.664983 2.850770 12 H 2.157653 4.994815 4.306573 4.979777 4.655635 13 H 1.088593 5.859457 2.486689 4.305862 5.375241 14 H 4.077246 4.127800 5.929135 5.564762 3.940033 15 S 5.226007 2.447583 5.966592 4.257873 1.843595 16 O 4.652976 3.167478 5.969101 4.881302 2.730145 17 O 6.457010 2.657093 7.178610 5.267344 2.613830 18 H 4.455025 2.696550 5.920657 4.999759 2.939887 19 H 4.837657 1.753038 4.733909 2.421461 1.105123 11 12 13 14 15 11 C 0.000000 12 H 2.751677 0.000000 13 H 4.688178 2.483723 0.000000 14 H 1.108735 2.457936 4.767543 0.000000 15 S 2.707355 5.031081 6.263001 3.580406 0.000000 16 O 1.432202 3.828797 5.575641 1.995019 1.685371 17 O 3.490580 6.114192 7.508966 4.327763 1.462452 18 H 1.106656 3.449451 5.340874 1.803727 3.003298 19 H 3.935778 5.551982 5.907156 5.009812 2.422523 16 17 18 19 16 O 0.000000 17 O 2.579720 0.000000 18 H 2.083663 3.350942 0.000000 19 H 3.665481 3.045917 4.034218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000751 0.6943036 0.5709661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591591125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785158843811E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073975 0.000057847 0.000127726 2 6 0.000089305 0.000021459 -0.000134652 3 6 0.000007321 -0.000034385 -0.000200361 4 6 0.000005774 -0.000027936 -0.000074285 5 6 -0.000001301 0.000002671 0.000191031 6 6 0.000070528 0.000055616 0.000297695 7 1 0.000012670 -0.000040978 -0.000055827 8 1 0.000006625 0.000008250 0.000017115 9 1 0.000011577 0.000007305 -0.000022627 10 6 -0.000007811 -0.000158021 -0.000315701 11 6 -0.000044753 -0.000051353 -0.000208955 12 1 -0.000004716 -0.000004424 0.000026793 13 1 -0.000008371 0.000001285 0.000046570 14 1 -0.000003492 -0.000005636 -0.000019798 15 16 -0.000546070 0.000000360 0.000200039 16 8 0.000053096 -0.000173028 -0.000380060 17 8 0.000288715 0.000317566 0.000577286 18 1 -0.000010475 -0.000000491 -0.000023784 19 1 0.000007404 0.000023893 -0.000048205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577286 RMS 0.000159583 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034844867 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 12.65039 # 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 2.981441 -1.065145 -0.188427 2 6 0 1.698380 -1.557592 0.058450 3 6 0 0.634279 -0.669308 0.279829 4 6 0 0.870590 0.719988 0.246594 5 6 0 2.158967 1.205364 -0.005164 6 6 0 3.213632 0.314428 -0.218765 7 1 0 -0.986430 -1.055791 1.630579 8 1 0 3.804507 -1.758157 -0.358661 9 1 0 1.525688 -2.631800 0.082572 10 6 0 -0.733980 -1.168160 0.554492 11 6 0 -0.296526 1.649444 0.425673 12 1 0 2.340182 2.279080 -0.039243 13 1 0 4.215279 0.693843 -0.413084 14 1 0 -0.074593 2.696870 0.137735 15 16 0 -1.983969 -0.271163 -0.461057 16 8 0 -1.330392 1.281175 -0.494643 17 8 0 -3.186298 -0.286282 0.371810 18 1 0 -0.694859 1.636030 1.458066 19 1 0 -0.848143 -2.248859 0.353191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396316 0.000000 3 C 2.425927 1.403698 0.000000 4 C 2.798507 2.430639 1.409643 0.000000 5 C 2.421830 2.801805 2.433165 1.399603 0.000000 6 C 1.399305 2.424313 2.805244 2.422991 1.397036 7 H 4.364960 3.151444 2.144899 2.918447 4.204997 8 H 1.089349 2.156381 3.412273 3.887854 3.408111 9 H 2.155705 1.088268 2.164462 3.419144 3.890060 10 C 3.790369 2.512786 1.482034 2.496908 3.783645 11 C 4.300137 3.794677 2.502854 1.502702 2.532246 12 H 3.408418 3.891208 3.421243 2.161521 1.089434 13 H 2.160293 3.409704 3.893824 3.409223 2.157886 14 H 4.857827 4.609790 3.442942 2.193919 2.689572 15 S 5.035875 3.935032 2.750027 3.103490 4.421751 16 O 4.918424 4.187836 2.874739 2.389285 3.524339 17 O 6.241915 5.057124 3.840830 4.181698 5.562282 18 H 4.849997 4.229153 2.910229 2.181153 3.235868 19 H 4.044780 2.655090 2.167473 3.432122 4.593777 6 7 8 9 10 6 C 0.000000 7 H 4.789373 0.000000 8 H 2.159702 5.234833 0.000000 9 H 3.408844 3.345276 2.480112 0.000000 10 C 4.287148 1.111000 4.666885 2.733323 0.000000 11 C 3.810351 3.040734 5.389378 4.665536 2.854269 12 H 2.157545 4.997601 4.306455 4.979456 4.656872 13 H 1.088582 5.856240 2.486764 4.305749 5.375725 14 H 4.076217 4.140350 5.927992 5.564051 3.942960 15 S 5.236094 2.446561 5.977298 4.264485 1.843479 16 O 4.653908 3.177465 5.968519 4.878703 2.730500 17 O 6.455133 2.648785 7.181321 5.271426 2.612459 18 H 4.453616 2.713056 5.921596 5.003717 2.946431 19 H 4.836899 1.753355 4.732302 2.419701 1.105200 11 12 13 14 15 11 C 0.000000 12 H 2.750421 0.000000 13 H 4.687543 2.483691 0.000000 14 H 1.108722 2.457032 4.766395 0.000000 15 S 2.706008 5.037851 6.274090 3.579593 0.000000 16 O 1.432300 3.830968 5.577282 1.995276 1.684649 17 O 3.478609 6.106720 7.507333 4.317024 1.462700 18 H 1.106655 3.444840 5.338387 1.803715 2.997035 19 H 3.937804 5.551725 5.906345 5.010493 2.421649 16 17 18 19 16 O 0.000000 17 O 2.579157 0.000000 18 H 2.083962 3.329039 0.000000 19 H 3.662312 3.052708 4.041857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039556 0.6935594 0.5704567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581786525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785951696954E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062297 0.000051493 0.000117791 2 6 0.000082331 0.000020879 -0.000119909 3 6 0.000005762 -0.000030946 -0.000180852 4 6 0.000006205 -0.000024796 -0.000069479 5 6 -0.000006195 -0.000000245 0.000171222 6 6 0.000059214 0.000048312 0.000269263 7 1 0.000012337 -0.000037742 -0.000055720 8 1 0.000005224 0.000007464 0.000015841 9 1 0.000010893 0.000007264 -0.000020195 10 6 -0.000010153 -0.000145005 -0.000287227 11 6 -0.000039726 -0.000045568 -0.000191060 12 1 -0.000005033 -0.000004708 0.000024015 13 1 -0.000009729 0.000000276 0.000042296 14 1 -0.000003094 -0.000005276 -0.000018442 15 16 -0.000494057 0.000002673 0.000197256 16 8 0.000040485 -0.000156202 -0.000337222 17 8 0.000285456 0.000285443 0.000507653 18 1 -0.000009035 0.000000028 -0.000021711 19 1 0.000006817 0.000026654 -0.000043521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507653 RMS 0.000144355 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039356430 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 12.91978 # 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 2.985002 -1.063100 -0.183529 2 6 0 1.700830 -1.557278 0.053587 3 6 0 0.634415 -0.670793 0.272004 4 6 0 0.869738 0.718690 0.243791 5 6 0 2.159429 1.205914 0.001928 6 6 0 3.216359 0.316764 -0.207330 7 1 0 -0.983685 -1.073634 1.619747 8 1 0 3.809652 -1.754890 -0.350996 9 1 0 1.528978 -2.631726 0.072902 10 6 0 -0.733360 -1.173996 0.541764 11 6 0 -0.298333 1.647856 0.417625 12 1 0 2.339837 2.279905 -0.027586 13 1 0 4.219009 0.697664 -0.393331 14 1 0 -0.075951 2.694784 0.128262 15 16 0 -1.990451 -0.271096 -0.459455 16 8 0 -1.328827 1.276764 -0.505475 17 8 0 -3.181070 -0.277301 0.390605 18 1 0 -0.699898 1.636372 1.448795 19 1 0 -0.845373 -2.252816 0.329080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396257 0.000000 3 C 2.426247 1.403853 0.000000 4 C 2.798521 2.430417 1.409552 0.000000 5 C 2.421650 2.801466 2.433236 1.399710 0.000000 6 C 1.399327 2.424240 2.805613 2.423156 1.396953 7 H 4.359174 3.145376 2.144048 2.922474 4.206286 8 H 1.089342 2.156355 3.412554 3.887861 3.407954 9 H 2.155540 1.088276 2.164519 3.418931 3.889729 10 C 3.790062 2.512072 1.482158 2.498194 3.784657 11 C 4.300111 3.795005 2.503469 1.502650 2.531543 12 H 3.408260 3.890873 3.421233 2.161534 1.089438 13 H 2.160342 3.409651 3.894182 3.409396 2.157873 14 H 4.856783 4.608966 3.442730 2.193769 2.688796 15 S 5.045646 3.942466 2.754035 3.107235 4.428989 16 O 4.918102 4.186068 2.872589 2.388834 3.525678 17 O 6.242400 5.058149 3.837555 4.174039 5.556252 18 H 4.850785 4.231962 2.913458 2.181268 3.233337 19 H 4.043509 2.653832 2.166986 3.432015 4.593330 6 7 8 9 10 6 C 0.000000 7 H 4.786626 0.000000 8 H 2.159719 5.227238 0.000000 9 H 3.408721 3.336743 2.479921 0.000000 10 C 4.287632 1.111208 4.666199 2.731846 0.000000 11 C 3.809912 3.053082 5.389341 4.666125 2.857886 12 H 2.157434 5.000573 4.306335 4.979128 4.658126 13 H 1.088572 5.853033 2.486842 4.305634 5.376195 14 H 4.075158 4.153249 5.926821 5.563324 3.945964 15 S 5.245952 2.445552 5.987872 4.271108 1.843352 16 O 4.655019 3.187485 5.968145 4.876255 2.730845 17 O 6.452715 2.640726 7.183553 5.275301 2.611167 18 H 4.452099 2.730181 5.922495 5.007757 2.953303 19 H 4.836129 1.753688 4.730718 2.418004 1.105275 11 12 13 14 15 11 C 0.000000 12 H 2.749116 0.000000 13 H 4.686884 2.483655 0.000000 14 H 1.108712 2.456104 4.765210 0.000000 15 S 2.704609 5.044354 6.284923 3.578710 0.000000 16 O 1.432390 3.833245 5.579105 1.995520 1.683964 17 O 3.466574 6.098738 7.505083 4.306261 1.462947 18 H 1.106661 3.440033 5.335751 1.803705 2.990883 19 H 3.939839 5.551426 5.905521 5.011096 2.420786 16 17 18 19 16 O 0.000000 17 O 2.578543 0.000000 18 H 2.084236 3.307284 0.000000 19 H 3.658981 3.059726 4.049779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4075350 0.6928628 0.5699865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582667509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786663198703E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051206 0.000045177 0.000107941 2 6 0.000075561 0.000020288 -0.000105332 3 6 0.000004369 -0.000027659 -0.000161530 4 6 0.000007045 -0.000021635 -0.000064556 5 6 -0.000010307 -0.000002961 0.000151503 6 6 0.000048766 0.000041378 0.000240952 7 1 0.000012026 -0.000034419 -0.000055749 8 1 0.000003851 0.000006698 0.000014591 9 1 0.000010203 0.000007181 -0.000017781 10 6 -0.000012406 -0.000131976 -0.000258655 11 6 -0.000034636 -0.000040004 -0.000172795 12 1 -0.000005260 -0.000004934 0.000021248 13 1 -0.000010973 -0.000000670 0.000038037 14 1 -0.000002706 -0.000004931 -0.000016976 15 16 -0.000443744 0.000004760 0.000193584 16 8 0.000028940 -0.000139314 -0.000295570 17 8 0.000279462 0.000253017 0.000439415 18 1 -0.000007642 0.000000455 -0.000019620 19 1 0.000006246 0.000029551 -0.000038707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443744 RMS 0.000129444 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 = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044976614 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 13.18917 # 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 2.988483 -1.061094 -0.178504 2 6 0 1.703260 -1.556968 0.048825 3 6 0 0.634524 -0.672272 0.264146 4 6 0 0.868817 0.717383 0.240882 5 6 0 2.159765 1.206415 0.008938 6 6 0 3.218941 0.319037 -0.195873 7 1 0 -0.980932 -1.091837 1.608609 8 1 0 3.814713 -1.751673 -0.343107 9 1 0 1.532288 -2.631639 0.063409 10 6 0 -0.732756 -1.179875 0.528841 11 6 0 -0.300125 1.646336 0.409479 12 1 0 2.339330 2.280666 -0.016075 13 1 0 4.222534 0.701395 -0.373549 14 1 0 -0.077254 2.692708 0.118515 15 16 0 -1.996849 -0.270978 -0.457776 16 8 0 -1.327464 1.272417 -0.516121 17 8 0 -3.175445 -0.268377 0.409309 18 1 0 -0.704744 1.636956 1.439489 19 1 0 -0.842608 -2.256624 0.304468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396197 0.000000 3 C 2.426570 1.404011 0.000000 4 C 2.798544 2.430196 1.409460 0.000000 5 C 2.421467 2.801119 2.433301 1.399820 0.000000 6 C 1.399348 2.424161 2.805980 2.423328 1.396869 7 H 4.353271 3.139134 2.143201 2.926691 4.207717 8 H 1.089334 2.156329 3.412838 3.887877 3.407796 9 H 2.155374 1.088284 2.164577 3.418719 3.889389 10 C 3.789732 2.511332 1.482288 2.499509 3.785677 11 C 4.300098 3.795362 2.504123 1.502599 2.530814 12 H 3.408099 3.890530 3.421218 2.161548 1.089442 13 H 2.160392 3.409595 3.894539 3.409574 2.157859 14 H 4.855718 4.608127 3.442518 2.193612 2.687997 15 S 5.055275 3.949838 2.757958 3.110791 4.435983 16 O 4.917993 4.184480 2.870545 2.388465 3.527153 17 O 6.242430 5.058872 3.834067 4.166071 5.549754 18 H 4.851526 4.234806 2.916780 2.181369 3.230674 19 H 4.042254 2.652606 2.166499 3.431871 4.592844 6 7 8 9 10 6 C 0.000000 7 H 4.783895 0.000000 8 H 2.159736 5.219462 0.000000 9 H 3.408594 3.327898 2.479730 0.000000 10 C 4.288107 1.111414 4.665482 2.730324 0.000000 11 C 3.809462 3.065778 5.389317 4.666751 2.861622 12 H 2.157320 5.003750 4.306212 4.978792 4.659398 13 H 1.088561 5.849845 2.486923 4.305517 5.376652 14 H 4.074072 4.166509 5.925625 5.562583 3.949044 15 S 5.255585 2.444554 5.998321 4.277752 1.843214 16 O 4.656317 3.197539 5.968001 4.873981 2.731183 17 O 6.449766 2.632926 7.185305 5.278958 2.609952 18 H 4.450464 2.747943 5.923340 5.011867 2.960507 19 H 4.835344 1.754037 4.729162 2.416377 1.105350 11 12 13 14 15 11 C 0.000000 12 H 2.747762 0.000000 13 H 4.686202 2.483614 0.000000 14 H 1.108705 2.455153 4.763993 0.000000 15 S 2.703164 5.050587 6.295500 3.577763 0.000000 16 O 1.432472 3.835621 5.581117 1.995749 1.683315 17 O 3.454503 6.090264 7.502228 4.295506 1.463192 18 H 1.106673 3.435028 5.332959 1.803699 2.984856 19 H 3.941879 5.551079 5.904680 5.011610 2.419933 16 17 18 19 16 O 0.000000 17 O 2.577887 0.000000 18 H 2.084486 3.285716 0.000000 19 H 3.655486 3.066960 4.057986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4108067 0.6922127 0.5695538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592762177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787294487261E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040645 0.000038955 0.000097986 2 6 0.000068970 0.000019700 -0.000091108 3 6 0.000003107 -0.000024506 -0.000142368 4 6 0.000008228 -0.000018476 -0.000059376 5 6 -0.000013648 -0.000005445 0.000132113 6 6 0.000039143 0.000034867 0.000212866 7 1 0.000011734 -0.000030998 -0.000055897 8 1 0.000002505 0.000005957 0.000013331 9 1 0.000009504 0.000007058 -0.000015424 10 6 -0.000014565 -0.000118979 -0.000229897 11 6 -0.000029573 -0.000034709 -0.000154253 12 1 -0.000005399 -0.000005103 0.000018526 13 1 -0.000012099 -0.000001552 0.000033808 14 1 -0.000002338 -0.000004606 -0.000015411 15 16 -0.000395105 0.000006406 0.000189053 16 8 0.000018639 -0.000122634 -0.000255426 17 8 0.000270876 0.000220707 0.000372759 18 1 -0.000006318 0.000000789 -0.000017538 19 1 0.000005693 0.000032566 -0.000033741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395105 RMS 0.000114919 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 21 Maximum DWI gradient std dev = 0.052095093 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 13.45856 # 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 2.991884 -1.059132 -0.173339 2 6 0 1.705670 -1.556661 0.044179 3 6 0 0.634607 -0.673744 0.256254 4 6 0 0.867831 0.716068 0.237862 5 6 0 2.159976 1.206865 0.015851 6 6 0 3.221381 0.321244 -0.184398 7 1 0 -0.978172 -1.110414 1.597141 8 1 0 3.819690 -1.748513 -0.334968 9 1 0 1.535617 -2.631540 0.054119 10 6 0 -0.732167 -1.185792 0.515709 11 6 0 -0.301897 1.644886 0.401239 12 1 0 2.338664 2.281361 -0.004737 13 1 0 4.225855 0.705032 -0.353750 14 1 0 -0.078494 2.690645 0.108498 15 16 0 -2.003164 -0.270805 -0.456019 16 8 0 -1.326309 1.268148 -0.526572 17 8 0 -3.169427 -0.259533 0.427919 18 1 0 -0.709385 1.637785 1.430157 19 1 0 -0.839848 -2.260266 0.279328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396135 0.000000 3 C 2.426897 1.404171 0.000000 4 C 2.798575 2.429977 1.409365 0.000000 5 C 2.421283 2.800763 2.433359 1.399932 0.000000 6 C 1.399368 2.424078 2.806345 2.423507 1.396783 7 H 4.347249 3.132705 2.142361 2.931109 4.209303 8 H 1.089327 2.156302 3.413126 3.887901 3.407637 9 H 2.155207 1.088293 2.164635 3.418505 3.889041 10 C 3.789378 2.510565 1.482424 2.500853 3.786708 11 C 4.300099 3.795751 2.504817 1.502551 2.530060 12 H 3.407935 3.890179 3.421195 2.161562 1.089447 13 H 2.160441 3.409535 3.894893 3.409758 2.157846 14 H 4.854636 4.607276 3.442304 2.193450 2.687180 15 S 5.064767 3.957155 2.761797 3.114161 4.442736 16 O 4.918109 4.183085 2.868615 2.388180 3.528762 17 O 6.242004 5.059286 3.830367 4.157808 5.542802 18 H 4.852211 4.237677 2.920193 2.181453 3.227876 19 H 4.041014 2.651418 2.166010 3.431683 4.592315 6 7 8 9 10 6 C 0.000000 7 H 4.781189 0.000000 8 H 2.159755 5.211497 0.000000 9 H 3.408463 3.318716 2.479540 0.000000 10 C 4.288572 1.111618 4.664731 2.728754 0.000000 11 C 3.809001 3.078832 5.389308 4.667416 2.865480 12 H 2.157203 5.007150 4.306086 4.978448 4.660689 13 H 1.088550 5.846684 2.487007 4.305397 5.377096 14 H 4.072962 4.180135 5.924410 5.561831 3.952199 15 S 5.264994 2.443566 6.008652 4.284423 1.843065 16 O 4.657810 3.207633 5.968104 4.871898 2.731515 17 O 6.446290 2.625390 7.186572 5.282384 2.608811 18 H 4.448705 2.766356 5.924120 5.016039 2.968050 19 H 4.834544 1.754401 4.727637 2.414829 1.105425 11 12 13 14 15 11 C 0.000000 12 H 2.746358 0.000000 13 H 4.685496 2.483569 0.000000 14 H 1.108701 2.454178 4.762747 0.000000 15 S 2.701679 5.056548 6.305822 3.576761 0.000000 16 O 1.432545 3.838092 5.583323 1.995960 1.682702 17 O 3.442419 6.081316 7.498772 4.284792 1.463435 18 H 1.106693 3.429827 5.330004 1.803696 2.978966 19 H 3.943915 5.550676 5.903822 5.012022 2.419089 16 17 18 19 16 O 0.000000 17 O 2.577197 0.000000 18 H 2.084710 3.264368 0.000000 19 H 3.651824 3.074402 4.066476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137643 0.6916083 0.5691571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610939006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787846942929E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030612 0.000032904 0.000087786 2 6 0.000062514 0.000019124 -0.000077400 3 6 0.000001959 -0.000021507 -0.000123386 4 6 0.000009711 -0.000015318 -0.000053865 5 6 -0.000016267 -0.000007670 0.000113271 6 6 0.000030334 0.000028791 0.000185118 7 1 0.000011460 -0.000027470 -0.000056147 8 1 0.000001191 0.000005249 0.000012037 9 1 0.000008794 0.000006904 -0.000013150 10 6 -0.000016625 -0.000106068 -0.000200914 11 6 -0.000024620 -0.000029718 -0.000135541 12 1 -0.000005454 -0.000005219 0.000015882 13 1 -0.000013105 -0.000002363 0.000029626 14 1 -0.000001997 -0.000004305 -0.000013760 15 16 -0.000348167 0.000007454 0.000183702 16 8 0.000009707 -0.000106394 -0.000217027 17 8 0.000259872 0.000188894 0.000307868 18 1 -0.000005076 0.000001030 -0.000015488 19 1 0.000005158 0.000035682 -0.000028612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348167 RMS 0.000100860 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.061295706 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 13.72795 # 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 2.995203 -1.057219 -0.168023 2 6 0 1.708059 -1.556360 0.039662 3 6 0 0.634663 -0.675206 0.248331 4 6 0 0.866781 0.714748 0.234727 5 6 0 2.160065 1.207266 0.022655 6 6 0 3.223677 0.323384 -0.172911 7 1 0 -0.975410 -1.129372 1.585320 8 1 0 3.824581 -1.745417 -0.326561 9 1 0 1.538962 -2.631431 0.045055 10 6 0 -0.731595 -1.191742 0.502357 11 6 0 -0.303645 1.643511 0.392909 12 1 0 2.337844 2.281993 0.006407 13 1 0 4.228971 0.708569 -0.333947 14 1 0 -0.079665 2.688598 0.098219 15 16 0 -2.009395 -0.270574 -0.454183 16 8 0 -1.325366 1.263967 -0.536822 17 8 0 -3.163018 -0.250791 0.446433 18 1 0 -0.713810 1.638859 1.420805 19 1 0 -0.837092 -2.263721 0.253639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396071 0.000000 3 C 2.427227 1.404333 0.000000 4 C 2.798616 2.429759 1.409268 0.000000 5 C 2.421096 2.800398 2.433409 1.400047 0.000000 6 C 1.399388 2.423989 2.806709 2.423694 1.396697 7 H 4.341104 3.126081 2.141528 2.935736 4.211057 8 H 1.089320 2.156276 3.413418 3.887934 3.407477 9 H 2.155038 1.088302 2.164693 3.418292 3.888685 10 C 3.789002 2.509770 1.482566 2.502226 3.787750 11 C 4.300115 3.796171 2.505549 1.502505 2.529281 12 H 3.407768 3.889819 3.421166 2.161577 1.089453 13 H 2.160491 3.409470 3.895245 3.409949 2.157831 14 H 4.853540 4.606415 3.442089 2.193281 2.686344 15 S 5.074121 3.964416 2.765556 3.117346 4.449245 16 O 4.918459 4.181895 2.866805 2.387979 3.530504 17 O 6.241120 5.059384 3.826455 4.149261 5.535407 18 H 4.852833 4.240569 2.923692 2.181520 3.224942 19 H 4.039794 2.650272 2.165519 3.431446 4.591738 6 7 8 9 10 6 C 0.000000 7 H 4.778515 0.000000 8 H 2.159775 5.203336 0.000000 9 H 3.408329 3.309179 2.479349 0.000000 10 C 4.289029 1.111820 4.663947 2.727134 0.000000 11 C 3.808528 3.092248 5.389315 4.668119 2.869456 12 H 2.157083 5.010791 4.305959 4.978097 4.662001 13 H 1.088539 5.843560 2.487093 4.305276 5.377528 14 H 4.071832 4.194130 5.923180 5.561070 3.955424 15 S 5.274177 2.442588 6.018864 4.291122 1.842903 16 O 4.659498 3.217768 5.968463 4.870019 2.731842 17 O 6.442293 2.618129 7.187347 5.285562 2.607745 18 H 4.446820 2.785427 5.924829 5.020264 2.975930 19 H 4.833725 1.754780 4.726147 2.413369 1.105500 11 12 13 14 15 11 C 0.000000 12 H 2.744906 0.000000 13 H 4.684767 2.483519 0.000000 14 H 1.108700 2.453183 4.761473 0.000000 15 S 2.700161 5.062235 6.315884 3.575710 0.000000 16 O 1.432609 3.840649 5.585722 1.996152 1.682123 17 O 3.430344 6.071911 7.494723 4.274146 1.463676 18 H 1.106719 3.424432 5.326882 1.803698 2.973223 19 H 3.945938 5.550213 5.902946 5.012317 2.418252 16 17 18 19 16 O 0.000000 17 O 2.576479 0.000000 18 H 2.084909 3.243269 0.000000 19 H 3.647989 3.082043 4.075243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4164016 0.6910492 0.5687956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636371077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788322184597E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021110 0.000027086 0.000077264 2 6 0.000056189 0.000018570 -0.000064348 3 6 0.000000911 -0.000018678 -0.000104626 4 6 0.000011445 -0.000012176 -0.000047987 5 6 -0.000018205 -0.000009621 0.000095152 6 6 0.000022323 0.000023167 0.000157826 7 1 0.000011205 -0.000023831 -0.000056481 8 1 -0.000000085 0.000004579 0.000010694 9 1 0.000008075 0.000006724 -0.000010981 10 6 -0.000018582 -0.000093315 -0.000171712 11 6 -0.000019844 -0.000025068 -0.000116768 12 1 -0.000005432 -0.000005287 0.000013341 13 1 -0.000013988 -0.000003102 0.000025511 14 1 -0.000001691 -0.000004031 -0.000012036 15 16 -0.000302982 0.000007800 0.000177581 16 8 0.000002209 -0.000090785 -0.000180556 17 8 0.000246623 0.000157917 0.000244925 18 1 -0.000003925 0.000001177 -0.000013488 19 1 0.000004644 0.000038875 -0.000023310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302982 RMS 0.000087365 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073483515 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 13.99734 # 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 2.998438 -1.055357 -0.162551 2 6 0 1.710423 -1.556066 0.035286 3 6 0 0.634694 -0.676656 0.240378 4 6 0 0.865672 0.713424 0.231476 5 6 0 2.160035 1.207617 0.029342 6 6 0 3.225829 0.325453 -0.161421 7 1 0 -0.972648 -1.148718 1.573127 8 1 0 3.829379 -1.742389 -0.317873 9 1 0 1.542317 -2.631316 0.036237 10 6 0 -0.731040 -1.197718 0.488778 11 6 0 -0.305364 1.642215 0.384494 12 1 0 2.336874 2.282562 0.017342 13 1 0 4.231883 0.712005 -0.314156 14 1 0 -0.080762 2.686571 0.087686 15 16 0 -2.015542 -0.270282 -0.452269 16 8 0 -1.324635 1.259884 -0.546866 17 8 0 -3.156223 -0.242170 0.464847 18 1 0 -0.718014 1.640181 1.411439 19 1 0 -0.834341 -2.266970 0.227385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396006 0.000000 3 C 2.427561 1.404499 0.000000 4 C 2.798667 2.429543 1.409167 0.000000 5 C 2.420907 2.800023 2.433452 1.400165 0.000000 6 C 1.399408 2.423894 2.807071 2.423888 1.396610 7 H 4.334838 3.119256 2.140704 2.940582 4.212991 8 H 1.089312 2.156249 3.413714 3.887977 3.407316 9 H 2.154867 1.088312 2.164751 3.418077 3.888319 10 C 3.788602 2.508946 1.482713 2.503629 3.788804 11 C 4.300146 3.796622 2.506320 1.502462 2.528478 12 H 3.407598 3.889450 3.421130 2.161592 1.089459 13 H 2.160541 3.409401 3.895594 3.410145 2.157816 14 H 4.852433 4.605546 3.441872 2.193107 2.685494 15 S 5.083334 3.971620 2.769234 3.120350 4.455512 16 O 4.919045 4.180915 2.865120 2.387861 3.532376 17 O 6.239772 5.059159 3.822331 4.140442 5.527581 18 H 4.853388 4.243476 2.927274 2.181570 3.221874 19 H 4.038596 2.649172 2.165025 3.431154 4.591108 6 7 8 9 10 6 C 0.000000 7 H 4.775882 0.000000 8 H 2.159796 5.194977 0.000000 9 H 3.408190 3.299269 2.479160 0.000000 10 C 4.289478 1.112019 4.663129 2.725463 0.000000 11 C 3.808046 3.106030 5.389338 4.668862 2.873551 12 H 2.156959 5.014687 4.305830 4.977737 4.663335 13 H 1.088528 5.840485 2.487182 4.305152 5.377950 14 H 4.070685 4.208496 5.921939 5.560301 3.958716 15 S 5.283131 2.441620 6.028953 4.297847 1.842730 16 O 4.661379 3.227946 5.969083 4.868353 2.732165 17 O 6.437779 2.611152 7.187624 5.288478 2.606752 18 H 4.444805 2.805163 5.925460 5.024535 2.984148 19 H 4.832889 1.755175 4.724698 2.412010 1.105576 11 12 13 14 15 11 C 0.000000 12 H 2.743404 0.000000 13 H 4.684016 2.483464 0.000000 14 H 1.108702 2.452169 4.760177 0.000000 15 S 2.698615 5.067650 6.325684 3.574619 0.000000 16 O 1.432663 3.843287 5.588311 1.996325 1.681579 17 O 3.418298 6.062066 7.490087 4.263594 1.463913 18 H 1.106752 3.418845 5.323595 1.803703 2.967634 19 H 3.947940 5.549682 5.902049 5.012481 2.417423 16 17 18 19 16 O 0.000000 17 O 2.575741 0.000000 18 H 2.085084 3.222444 0.000000 19 H 3.643975 3.089877 4.084280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4187131 0.6905354 0.5684687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668496527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788722063958E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.01D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012153 0.000021549 0.000066397 2 6 0.000050009 0.000018044 -0.000052072 3 6 -0.000000044 -0.000016029 -0.000086130 4 6 0.000013375 -0.000009076 -0.000041741 5 6 -0.000019506 -0.000011295 0.000077882 6 6 0.000015110 0.000018007 0.000131100 7 1 0.000010973 -0.000020082 -0.000056886 8 1 -0.000001320 0.000003951 0.000009284 9 1 0.000007349 0.000006523 -0.000008939 10 6 -0.000020447 -0.000080778 -0.000142353 11 6 -0.000015301 -0.000020797 -0.000098059 12 1 -0.000005341 -0.000005312 0.000010914 13 1 -0.000014747 -0.000003769 0.000021504 14 1 -0.000001422 -0.000003788 -0.000010250 15 16 -0.000259550 0.000007427 0.000170727 16 8 -0.000003860 -0.000075995 -0.000146126 17 8 0.000231289 0.000128066 0.000184136 18 1 -0.000002870 0.000001231 -0.000011554 19 1 0.000004148 0.000042124 -0.000017836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259550 RMS 0.000074556 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.090145493 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 14.26674 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001347 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 2.766267 -1.139229 -0.433807 2 6 0 1.614585 -1.555081 0.141422 3 6 0 0.632247 -0.606919 0.667602 4 6 0 0.934020 0.819518 0.535414 5 6 0 2.180385 1.199164 -0.125771 6 6 0 3.058349 0.273811 -0.575791 7 1 0 -1.201411 -0.465591 1.803883 8 1 0 3.506083 -1.847320 -0.807455 9 1 0 1.385644 -2.614283 0.252538 10 6 0 -0.573076 -1.047982 1.138096 11 6 0 0.020587 1.771760 0.885263 12 1 0 2.377323 2.266796 -0.230674 13 1 0 3.995101 0.553690 -1.052603 14 1 0 0.133945 2.813160 0.608763 15 16 0 -1.942553 -0.165445 -0.591744 16 8 0 -1.424409 1.184882 -0.547846 17 8 0 -3.208407 -0.653178 -0.150630 18 1 0 -0.821186 1.594892 1.544725 19 1 0 -0.833756 -2.098357 1.157398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352846 0.000000 3 C 2.459775 1.463169 0.000000 4 C 2.851878 2.501424 1.463989 0.000000 5 C 2.430272 2.824427 2.507610 1.461068 0.000000 6 C 1.449880 2.437969 2.864905 2.458728 1.352633 7 H 4.604727 3.446824 2.161807 2.796530 4.234561 8 H 1.090108 2.136243 3.460248 3.940918 3.391642 9 H 2.133770 1.089344 2.183895 3.474907 3.913708 10 C 3.691939 2.456902 1.367006 2.474292 3.772078 11 C 4.213379 3.763243 2.465689 1.365108 2.452506 12 H 3.434173 3.914967 3.480004 2.182802 1.090701 13 H 2.181494 3.396979 3.951570 3.458711 2.137487 14 H 4.861836 4.635971 3.456690 2.149443 2.707848 15 S 4.811048 3.888682 2.900078 3.242732 4.367826 16 O 4.793355 4.149454 2.986252 2.620903 3.629447 17 O 6.001096 4.915279 3.927120 4.449628 5.698321 18 H 4.925426 4.221915 2.780249 2.168101 3.457830 19 H 4.051175 2.705869 2.147895 3.467837 4.648140 6 7 8 9 10 6 C 0.000000 7 H 4.935090 0.000000 8 H 2.180214 5.557766 0.000000 9 H 3.438772 3.703567 2.491601 0.000000 10 C 4.227504 1.085014 4.589515 2.659718 0.000000 11 C 3.688703 2.709774 5.302049 4.636928 2.892629 12 H 2.134219 4.940920 4.304966 5.004184 4.643936 13 H 1.087744 6.016825 2.462537 4.306822 5.313451 14 H 4.050136 3.736534 5.924278 5.581289 3.960870 15 S 5.020181 2.525551 5.706389 4.217407 2.376275 16 O 4.574488 2.881739 5.794083 4.792772 2.924525 17 O 6.349196 2.807729 6.851406 5.011365 2.960009 18 H 4.614394 2.111237 6.008896 4.925140 2.685458 19 H 4.876433 1.794168 4.770521 2.451671 1.082411 11 12 13 14 15 11 C 0.000000 12 H 2.654163 0.000000 13 H 4.586479 2.495497 0.000000 14 H 1.083428 2.456809 4.772198 0.000000 15 S 3.128614 4.970663 5.998774 3.824284 0.000000 16 O 2.118075 3.965387 5.479441 2.533279 1.446990 17 O 4.168908 6.303414 7.359389 4.874781 1.426482 18 H 1.083860 3.719403 5.570174 1.808999 2.986762 19 H 3.972627 5.593955 5.935935 5.035915 2.832857 16 17 18 19 16 O 0.000000 17 O 2.592083 0.000000 18 H 2.216042 3.691459 0.000000 19 H 3.746516 3.072206 3.713525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9972920 0.6881695 0.5905115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9598639787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= -0.008557 0.007177 0.006269 Rot= 0.999979 0.005742 -0.002461 0.001785 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387147171688E-02 A.U. after 19 cycles NFock= 18 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.71D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=3.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074663 0.000005415 -0.000121923 2 6 -0.000050695 -0.000056288 -0.000021378 3 6 0.000362805 0.000068133 0.000130810 4 6 0.000475966 -0.000048294 0.000226211 5 6 0.000128317 0.000079562 0.000055073 6 6 0.000088686 -0.000125228 -0.000125530 7 1 0.000073909 -0.000064256 -0.000033960 8 1 -0.000001400 -0.000001385 -0.000015712 9 1 0.000000519 -0.000007402 -0.000016353 10 6 0.000580034 -0.000319827 0.001381678 11 6 0.000922836 0.000625177 0.001408409 12 1 0.000022784 0.000002520 -0.000011729 13 1 -0.000001117 -0.000012018 -0.000024608 14 1 0.000213664 0.000046006 0.000260897 15 16 -0.001724052 0.000021150 -0.001541296 16 8 -0.001262360 0.000140066 -0.001505284 17 8 -0.000153556 -0.000419788 -0.000115761 18 1 0.000171041 0.000088987 -0.000072578 19 1 0.000077957 -0.000022531 0.000143035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724052 RMS 0.000525454 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 = 0.000003882 at pt 17 Maximum DWI gradient std dev = 0.066276759 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 0.26932 # 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 2.766095 -1.140338 -0.434887 2 6 0 1.615398 -1.555784 0.140333 3 6 0 0.632979 -0.607691 0.670650 4 6 0 0.936297 0.822148 0.538979 5 6 0 2.183479 1.199450 -0.125839 6 6 0 3.058964 0.273862 -0.577035 7 1 0 -1.201246 -0.463157 1.803153 8 1 0 3.505844 -1.847847 -0.809626 9 1 0 1.385587 -2.614946 0.250723 10 6 0 -0.562884 -1.051183 1.152751 11 6 0 0.035936 1.776981 0.900584 12 1 0 2.380570 2.267039 -0.231363 13 1 0 3.995217 0.552207 -1.055881 14 1 0 0.156695 2.820487 0.636393 15 16 0 -1.949378 -0.163910 -0.598296 16 8 0 -1.436300 1.183292 -0.560478 17 8 0 -3.209834 -0.656959 -0.151663 18 1 0 -0.819961 1.598158 1.540176 19 1 0 -0.824830 -2.101023 1.173539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351880 0.000000 3 C 2.460916 1.464672 0.000000 4 C 2.854457 2.504926 1.467575 0.000000 5 C 2.430958 2.825753 2.510817 1.462806 0.000000 6 C 1.451186 2.438464 2.866924 2.460044 1.351578 7 H 4.605127 3.448519 2.160517 2.796289 4.235757 8 H 1.090058 2.135769 3.461583 3.943371 3.391494 9 H 2.133151 1.089414 2.184452 3.478299 3.915105 10 C 3.689261 2.454490 1.363523 2.476616 3.773944 11 C 4.212838 3.765635 2.469005 1.361292 2.449291 12 H 3.435153 3.916329 3.483069 2.183360 1.090747 13 H 2.181990 3.396777 3.953595 3.460265 2.136889 14 H 4.862586 4.639573 3.461274 2.147237 2.704924 15 S 4.818278 3.897501 2.911312 3.254662 4.377496 16 O 4.803660 4.160112 3.000868 2.639781 3.645816 17 O 6.002133 4.916911 3.930120 4.455911 5.703924 18 H 4.925448 4.223492 2.780806 2.165417 3.457633 19 H 4.050271 2.705459 2.146660 3.471190 4.650960 6 7 8 9 10 6 C 0.000000 7 H 4.935370 0.000000 8 H 2.180699 5.558837 0.000000 9 H 3.439561 3.705663 2.491640 0.000000 10 C 4.226781 1.084575 4.586953 2.656228 0.000000 11 C 3.685298 2.713571 5.301363 4.640355 2.901842 12 H 2.133650 4.941926 4.304988 5.005615 4.646536 13 H 1.087814 6.017330 2.461785 4.306767 5.312739 14 H 4.047329 3.740007 5.924619 5.585951 3.971681 15 S 5.027483 2.533024 5.713121 4.224974 2.403287 16 O 4.586364 2.890121 5.802987 4.800802 2.948031 17 O 6.351787 2.809500 6.852113 5.011339 2.977122 18 H 4.613285 2.112713 6.009086 4.927208 2.689832 19 H 4.877339 1.794633 4.769882 2.449826 1.082225 11 12 13 14 15 11 C 0.000000 12 H 2.649296 0.000000 13 H 4.582982 2.495509 0.000000 14 H 1.083182 2.450495 4.768976 0.000000 15 S 3.155182 4.979217 6.005032 3.855726 0.000000 16 O 2.157463 3.981371 5.490452 2.578864 1.442093 17 O 4.191218 6.309416 7.361552 4.903792 1.425246 18 H 1.083335 3.718757 5.569512 1.806867 2.992245 19 H 3.981751 5.597170 5.936564 5.047096 2.855945 16 17 18 19 16 O 0.000000 17 O 2.588257 0.000000 18 H 2.228168 3.695857 0.000000 19 H 3.763966 3.087026 3.717310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828556 0.6852749 0.5889592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5778914509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000380 0.000095 0.000329 Rot= 1.000000 -0.000050 -0.000035 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) = -0.422847065829E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042014 -0.000073469 -0.000187541 2 6 0.000019911 -0.000079087 -0.000085019 3 6 0.000354147 0.000029306 0.000336066 4 6 0.000538067 0.000120437 0.000424003 5 6 0.000334088 0.000067724 0.000064334 6 6 0.000119472 -0.000101203 -0.000189399 7 1 0.000065955 -0.000028567 -0.000002014 8 1 -0.000004441 -0.000005212 -0.000028094 9 1 -0.000000845 -0.000007665 -0.000023050 10 6 0.001156141 -0.000415654 0.002053745 11 6 0.001750996 0.000807389 0.002086580 12 1 0.000038904 0.000001843 -0.000009180 13 1 -0.000001203 -0.000018637 -0.000039172 14 1 0.000286245 0.000048719 0.000369595 15 16 -0.002645835 0.000328748 -0.002440821 16 8 -0.002050324 -0.000006528 -0.002300738 17 8 -0.000258979 -0.000717964 -0.000190856 18 1 0.000130808 0.000087990 -0.000062322 19 1 0.000124879 -0.000038170 0.000223882 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645835 RMS 0.000819373 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 = 0.000002074 at pt 14 Maximum DWI gradient std dev = 0.038985614 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 0.53861 # 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 2.765970 -1.141398 -0.436190 2 6 0 1.616192 -1.556361 0.139356 3 6 0 0.634162 -0.608201 0.673786 4 6 0 0.938999 0.824483 0.542614 5 6 0 2.186729 1.199647 -0.125605 6 6 0 3.059706 0.273717 -0.578377 7 1 0 -1.199877 -0.460886 1.803998 8 1 0 3.505346 -1.848505 -0.812281 9 1 0 1.385407 -2.615463 0.248851 10 6 0 -0.552788 -1.053919 1.167587 11 6 0 0.050682 1.781832 0.915616 12 1 0 2.384107 2.267161 -0.231722 13 1 0 3.995308 0.550662 -1.059444 14 1 0 0.179746 2.827400 0.664725 15 16 0 -1.956528 -0.162428 -0.605074 16 8 0 -1.447978 1.182273 -0.573047 17 8 0 -3.211401 -0.661154 -0.152719 18 1 0 -0.817687 1.601684 1.537085 19 1 0 -0.814977 -2.103473 1.191206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351088 0.000000 3 C 2.461900 1.465948 0.000000 4 C 2.856671 2.507913 1.470618 0.000000 5 C 2.431558 2.826887 2.513524 1.464272 0.000000 6 C 1.452256 2.438864 2.868616 2.461171 1.350717 7 H 4.605376 3.449832 2.159348 2.796079 4.236725 8 H 1.090010 2.135384 3.462722 3.945472 3.391387 9 H 2.132628 1.089472 2.184957 3.481208 3.916298 10 C 3.686992 2.452383 1.360645 2.478793 3.775693 11 C 4.212534 3.767881 2.472082 1.358217 2.446585 12 H 3.435972 3.917488 3.485680 2.183862 1.090782 13 H 2.182380 3.396595 3.955294 3.461588 2.136397 14 H 4.863324 4.642924 3.465535 2.145472 2.702255 15 S 4.825857 3.906604 2.923333 3.267301 4.387678 16 O 4.814098 4.170944 3.015908 2.659017 3.662185 17 O 6.003328 4.918572 3.933735 4.462782 5.709914 18 H 4.925537 4.225004 2.781501 2.163090 3.457266 19 H 4.049345 2.704867 2.145593 3.474196 4.653476 6 7 8 9 10 6 C 0.000000 7 H 4.935525 0.000000 8 H 2.181085 5.559634 0.000000 9 H 3.440195 3.707341 2.491660 0.000000 10 C 4.226242 1.084173 4.584724 2.653129 0.000000 11 C 3.682479 2.717150 5.300913 4.643519 2.910180 12 H 2.133172 4.942807 4.304989 5.006832 4.648978 13 H 1.087876 6.017680 2.461128 4.306688 5.312205 14 H 4.044845 3.743544 5.924968 5.590288 3.981722 15 S 5.035230 2.542681 5.719953 4.232624 2.430549 16 O 4.598339 2.900322 5.811908 4.808990 2.971822 17 O 6.354679 2.813375 6.852701 5.011110 2.994277 18 H 4.612250 2.114594 6.009321 4.929249 2.694240 19 H 4.878077 1.794925 4.769085 2.447827 1.082065 11 12 13 14 15 11 C 0.000000 12 H 2.645147 0.000000 13 H 4.580034 2.495488 0.000000 14 H 1.082966 2.444728 4.766005 0.000000 15 S 3.181437 4.988328 6.011597 3.887817 0.000000 16 O 2.195808 3.997295 5.501352 2.624501 1.438009 17 O 4.213159 6.315931 7.363918 4.933366 1.424099 18 H 1.082932 3.717933 5.568799 1.805066 2.999649 19 H 3.990102 5.600117 5.937062 5.057684 2.880524 16 17 18 19 16 O 0.000000 17 O 2.585452 0.000000 18 H 2.241836 3.702127 0.000000 19 H 3.782778 3.103106 3.721267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684302 0.6822738 0.5873598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1878146172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000415 0.000092 0.000381 Rot= 1.000000 -0.000053 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470534277838E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029569 -0.000112720 -0.000254537 2 6 0.000056825 -0.000074316 -0.000107296 3 6 0.000395856 0.000036047 0.000455172 4 6 0.000628983 0.000192844 0.000557889 5 6 0.000473119 0.000048387 0.000110919 6 6 0.000154293 -0.000114160 -0.000239122 7 1 0.000072013 -0.000012318 0.000022439 8 1 -0.000009274 -0.000008976 -0.000040664 9 1 -0.000003295 -0.000006089 -0.000027204 10 6 0.001452463 -0.000389751 0.002437491 11 6 0.002118990 0.000858746 0.002422930 12 1 0.000051617 0.000000193 -0.000003699 13 1 -0.000001356 -0.000022938 -0.000050639 14 1 0.000329806 0.000044376 0.000427779 15 16 -0.003258701 0.000462778 -0.002987317 16 8 -0.002432090 0.000009229 -0.002718160 17 8 -0.000339642 -0.000965882 -0.000236478 18 1 0.000129035 0.000089139 -0.000041752 19 1 0.000151790 -0.000034588 0.000272248 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258701 RMS 0.000986214 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 = 0.000001380 at pt 14 Maximum DWI gradient std dev = 0.021774171 at pt 25 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 0.80794 # 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 2.765854 -1.142439 -0.437766 2 6 0 1.616962 -1.556793 0.138481 3 6 0 0.635781 -0.608430 0.677055 4 6 0 0.942182 0.826593 0.546429 5 6 0 2.190227 1.199742 -0.125015 6 6 0 3.060594 0.273369 -0.579837 7 1 0 -1.197440 -0.458507 1.806221 8 1 0 3.504518 -1.849333 -0.815521 9 1 0 1.385063 -2.615807 0.246948 10 6 0 -0.542826 -1.056014 1.182497 11 6 0 0.064876 1.786291 0.930354 12 1 0 2.388080 2.267150 -0.231606 13 1 0 3.995395 0.549017 -1.063323 14 1 0 0.202798 2.833748 0.693224 15 16 0 -1.964032 -0.160977 -0.612048 16 8 0 -1.459456 1.181736 -0.585524 17 8 0 -3.213086 -0.665887 -0.153825 18 1 0 -0.814290 1.605358 1.535581 19 1 0 -0.804606 -2.105423 1.209919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350446 0.000000 3 C 2.462764 1.467028 0.000000 4 C 2.858584 2.510434 1.473172 0.000000 5 C 2.432071 2.827817 2.515771 1.465500 0.000000 6 C 1.453124 2.439170 2.870030 2.462154 1.350025 7 H 4.605533 3.450861 2.158284 2.795808 4.237422 8 H 1.089964 2.135080 3.463708 3.947284 3.391314 9 H 2.132189 1.089520 2.185402 3.483670 3.917277 10 C 3.685117 2.450598 1.358277 2.480734 3.777248 11 C 4.212421 3.769913 2.474829 1.355760 2.444373 12 H 3.436642 3.918434 3.487861 2.184298 1.090810 13 H 2.182686 3.396427 3.956717 3.462724 2.136000 14 H 4.863996 4.645907 3.469340 2.144040 2.699882 15 S 4.833784 3.916007 2.936158 3.280769 4.398480 16 O 4.824610 4.181874 3.031306 2.678677 3.678665 17 O 6.004619 4.920215 3.937949 4.470359 5.716397 18 H 4.925639 4.226354 2.782198 2.161040 3.456765 19 H 4.048505 2.704250 2.144679 3.476811 4.655662 6 7 8 9 10 6 C 0.000000 7 H 4.935562 0.000000 8 H 2.181394 5.560245 0.000000 9 H 3.440686 3.708719 2.491669 0.000000 10 C 4.225840 1.083773 4.582840 2.650465 0.000000 11 C 3.680209 2.720239 5.300658 4.646332 2.917460 12 H 2.132768 4.943470 4.304976 5.007826 4.651162 13 H 1.087930 6.017883 2.460579 4.306595 5.311806 14 H 4.042675 3.746781 5.925277 5.594154 3.990688 15 S 5.043467 2.554254 5.726865 4.240342 2.457907 16 O 4.610425 2.911957 5.820765 4.817222 2.995602 17 O 6.357889 2.819152 6.853071 5.010567 3.011353 18 H 4.611281 2.116504 6.009548 4.931122 2.698381 19 H 4.878694 1.795056 4.768285 2.445906 1.081916 11 12 13 14 15 11 C 0.000000 12 H 2.641714 0.000000 13 H 4.577617 2.495435 0.000000 14 H 1.082783 2.439631 4.763323 0.000000 15 S 3.207386 4.998141 6.018514 3.920110 0.000000 16 O 2.233151 4.013342 5.512170 2.669725 1.434635 17 O 4.234815 6.323118 7.366504 4.963185 1.423039 18 H 1.082575 3.717000 5.568054 1.803600 3.009012 19 H 3.997449 5.602735 5.937482 5.067272 2.905977 16 17 18 19 16 O 0.000000 17 O 2.583659 0.000000 18 H 2.257162 3.710373 0.000000 19 H 3.802349 3.119750 3.725057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541147 0.6791652 0.5857145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7920938811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524146036014E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015642 -0.000134972 -0.000314481 2 6 0.000076371 -0.000056511 -0.000108686 3 6 0.000441210 0.000058639 0.000534435 4 6 0.000704830 0.000222157 0.000643624 5 6 0.000572516 0.000025508 0.000167857 6 6 0.000182676 -0.000132790 -0.000271411 7 1 0.000079236 0.000001548 0.000045662 8 1 -0.000015105 -0.000012205 -0.000051945 9 1 -0.000006035 -0.000003526 -0.000028590 10 6 0.001582523 -0.000299339 0.002590740 11 6 0.002244600 0.000825551 0.002523988 12 1 0.000061714 -0.000001763 0.000004323 13 1 -0.000001282 -0.000025730 -0.000057901 14 1 0.000341724 0.000033713 0.000445477 15 16 -0.003611805 0.000536335 -0.003264278 16 8 -0.002578401 0.000054482 -0.002874850 17 8 -0.000383726 -0.001151158 -0.000266283 18 1 0.000127880 0.000085704 -0.000015050 19 1 0.000165431 -0.000025644 0.000297370 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611805 RMS 0.001062801 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 = 0.000000927 at pt 33 Maximum DWI gradient std dev = 0.015073820 at pt 25 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 1.07729 # 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 2.765705 -1.143481 -0.439633 2 6 0 1.617711 -1.557092 0.137708 3 6 0 0.637809 -0.608395 0.680510 4 6 0 0.945837 0.828527 0.550451 5 6 0 2.194011 1.199742 -0.124068 6 6 0 3.061624 0.272839 -0.581406 7 1 0 -1.194066 -0.455869 1.809621 8 1 0 3.503314 -1.850331 -0.819395 9 1 0 1.384556 -2.615985 0.245064 10 6 0 -0.532992 -1.057437 1.197392 11 6 0 0.078580 1.790346 0.944776 12 1 0 2.392548 2.267016 -0.230934 13 1 0 3.995506 0.547258 -1.067466 14 1 0 0.225475 2.839440 0.721403 15 16 0 -1.971864 -0.159525 -0.619182 16 8 0 -1.470797 1.181572 -0.597883 17 8 0 -3.214846 -0.671149 -0.154995 18 1 0 -0.809885 1.609023 1.535581 19 1 0 -0.793934 -2.106783 1.229342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349921 0.000000 3 C 2.463529 1.467946 0.000000 4 C 2.860245 2.512558 1.475311 0.000000 5 C 2.432510 2.828565 2.517632 1.466531 0.000000 6 C 1.453833 2.439397 2.871216 2.463015 1.349466 7 H 4.605620 3.451677 2.157295 2.795420 4.237838 8 H 1.089919 2.134839 3.464569 3.948854 3.391268 9 H 2.131818 1.089560 2.185786 3.485743 3.918067 10 C 3.683566 2.449103 1.356312 2.482405 3.778579 11 C 4.212430 3.771687 2.477202 1.353781 2.442599 12 H 3.437192 3.919193 3.489674 2.184670 1.090831 13 H 2.182930 3.396269 3.957914 3.463704 2.135677 14 H 4.864610 4.648496 3.472644 2.142876 2.697882 15 S 4.842000 3.925700 2.949759 3.295037 4.409905 16 O 4.835168 4.192881 3.047046 2.698784 3.695355 17 O 6.005922 4.921806 3.942710 4.478613 5.723367 18 H 4.925707 4.227476 2.782788 2.159217 3.456203 19 H 4.047772 2.703674 2.143892 3.479044 4.657536 6 7 8 9 10 6 C 0.000000 7 H 4.935476 0.000000 8 H 2.181646 5.560722 0.000000 9 H 3.441063 3.709883 2.491673 0.000000 10 C 4.225520 1.083387 4.581253 2.648205 0.000000 11 C 3.678398 2.722695 5.300531 4.648755 2.923646 12 H 2.132425 4.943862 4.304955 5.008625 4.653052 13 H 1.087978 6.017936 2.460127 4.306495 5.311490 14 H 4.040853 3.749450 5.925558 5.597502 3.998436 15 S 5.052164 2.567464 5.733802 4.248138 2.485265 16 O 4.622651 2.924699 5.829518 4.825457 3.019214 17 O 6.361369 2.826590 6.853144 5.009685 3.028285 18 H 4.610380 2.118129 6.009720 4.932717 2.702046 19 H 4.879215 1.795090 4.767539 2.444158 1.081775 11 12 13 14 15 11 C 0.000000 12 H 2.638931 0.000000 13 H 4.575663 2.495362 0.000000 14 H 1.082623 2.435328 4.761017 0.000000 15 S 3.232999 5.008686 6.025778 3.952121 0.000000 16 O 2.269576 4.029674 5.522982 2.714108 1.431804 17 O 4.256185 6.330991 7.369280 4.992806 1.422052 18 H 1.082266 3.716061 5.567314 1.802438 3.020093 19 H 4.003732 5.605015 5.937844 5.075659 2.931957 16 17 18 19 16 O 0.000000 17 O 2.582718 0.000000 18 H 2.274025 3.720358 0.000000 19 H 3.822325 3.136598 3.728438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9399924 0.6759626 0.5840306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3936913451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000462 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000055 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579708414284E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001690 -0.000146836 -0.000365819 2 6 0.000084803 -0.000035069 -0.000097666 3 6 0.000482776 0.000085884 0.000587185 4 6 0.000763592 0.000227373 0.000695379 5 6 0.000642480 0.000004120 0.000224349 6 6 0.000203922 -0.000150947 -0.000289004 7 1 0.000085293 0.000013492 0.000064353 8 1 -0.000021293 -0.000014706 -0.000061702 9 1 -0.000008571 -0.000000795 -0.000027887 10 6 0.001604086 -0.000181874 0.002589747 11 6 0.002224349 0.000748505 0.002479387 12 1 0.000069780 -0.000003588 0.000013478 13 1 -0.000000841 -0.000027503 -0.000061502 14 1 0.000331967 0.000021979 0.000434438 15 16 -0.003773385 0.000572008 -0.003350092 16 8 -0.002584997 0.000102334 -0.002863748 17 8 -0.000397380 -0.001279161 -0.000286036 18 1 0.000126854 0.000078942 0.000011297 19 1 0.000168256 -0.000014159 0.000303844 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773385 RMS 0.001079993 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011757366 at pt 71 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 1.34664 # 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 2.765483 -1.144538 -0.441811 2 6 0 1.618442 -1.557271 0.137045 3 6 0 0.640234 -0.608118 0.684195 4 6 0 0.949961 0.830327 0.554707 5 6 0 2.198115 1.199656 -0.122762 6 6 0 3.062791 0.272140 -0.583072 7 1 0 -1.189872 -0.452864 1.814022 8 1 0 3.501692 -1.851498 -0.823954 9 1 0 1.383891 -2.616008 0.243240 10 6 0 -0.523292 -1.058179 1.212192 11 6 0 0.091848 1.794009 0.958859 12 1 0 2.397569 2.266774 -0.229637 13 1 0 3.995668 0.545367 -1.071818 14 1 0 0.247481 2.844451 0.748847 15 16 0 -1.980000 -0.158055 -0.626442 16 8 0 -1.482067 1.181705 -0.610097 17 8 0 -3.216643 -0.676928 -0.156245 18 1 0 -0.804565 1.612565 1.536998 19 1 0 -0.783168 -2.107490 1.249148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349491 0.000000 3 C 2.464208 1.468726 0.000000 4 C 2.861688 2.514346 1.477100 0.000000 5 C 2.432888 2.829164 2.519171 1.467397 0.000000 6 C 1.454415 2.439561 2.872212 2.463770 1.349013 7 H 4.605651 3.452331 2.156362 2.794877 4.237972 8 H 1.089876 2.134647 3.465321 3.950218 3.391242 9 H 2.131505 1.089593 2.186113 3.487482 3.918700 10 C 3.682285 2.447868 1.354668 2.483791 3.779680 11 C 4.212511 3.773187 2.479189 1.352175 2.441212 12 H 3.437648 3.919798 3.491178 2.184981 1.090845 13 H 2.183127 3.396121 3.958920 3.464551 2.135415 14 H 4.865185 4.650698 3.475438 2.141929 2.696298 15 S 4.850447 3.935670 2.964110 3.310088 4.421959 16 O 4.845761 4.203970 3.063138 2.719374 3.712352 17 O 6.007165 4.923319 3.947983 4.487523 5.730820 18 H 4.925702 4.228320 2.783190 2.157581 3.455631 19 H 4.047164 2.703191 2.143212 3.480913 4.659120 6 7 8 9 10 6 C 0.000000 7 H 4.935264 0.000000 8 H 2.181856 5.561103 0.000000 9 H 3.441350 3.710903 2.491678 0.000000 10 C 4.225247 1.083021 4.579928 2.646326 0.000000 11 C 3.676974 2.724435 5.300488 4.650777 2.928746 12 H 2.132135 4.943956 4.304934 5.009262 4.654633 13 H 1.088019 6.017837 2.459758 4.306396 5.311220 14 H 4.039401 3.751382 5.925835 5.600328 4.004910 15 S 5.061293 2.582068 5.740706 4.256012 2.512528 16 O 4.635059 2.938289 5.838142 4.833686 3.042543 17 O 6.365077 2.835482 6.852845 5.008447 3.045014 18 H 4.609542 2.119245 6.009798 4.933961 2.705086 19 H 4.879658 1.795070 4.766897 2.442660 1.081644 11 12 13 14 15 11 C 0.000000 12 H 2.636736 0.000000 13 H 4.574119 2.495281 0.000000 14 H 1.082476 2.431876 4.759150 0.000000 15 S 3.258264 5.019996 6.033388 3.983482 0.000000 16 O 2.305156 4.046443 5.533868 2.757315 1.429392 17 O 4.277277 6.339570 7.372226 5.021898 1.421126 18 H 1.082000 3.715192 5.566603 1.801535 3.032691 19 H 4.008941 5.606967 5.938165 5.082741 2.958131 16 17 18 19 16 O 0.000000 17 O 2.582490 0.000000 18 H 2.292306 3.731886 0.000000 19 H 3.842402 3.153322 3.731236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261165 0.6726782 0.5823123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9946760873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634703338721E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022252 -0.000152407 -0.000407326 2 6 0.000086655 -0.000015063 -0.000080007 3 6 0.000516156 0.000111179 0.000621492 4 6 0.000804578 0.000220584 0.000722885 5 6 0.000690066 -0.000013788 0.000274339 6 6 0.000217973 -0.000165403 -0.000294559 7 1 0.000089046 0.000023659 0.000077647 8 1 -0.000027383 -0.000016398 -0.000069751 9 1 -0.000010656 0.000001671 -0.000025749 10 6 0.001557723 -0.000061742 0.002489356 11 6 0.002122808 0.000654621 0.002348362 12 1 0.000076093 -0.000005136 0.000022638 13 1 -0.000000097 -0.000028547 -0.000062177 14 1 0.000309045 0.000012083 0.000404790 15 16 -0.003795386 0.000581912 -0.003304874 16 8 -0.002513854 0.000141642 -0.002748768 17 8 -0.000388020 -0.001356697 -0.000298873 18 1 0.000124582 0.000070164 0.000034293 19 1 0.000162924 -0.000002333 0.000296284 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795386 RMS 0.001059184 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= -0.0000078630 Current lowest Hessian eigenvalue = 0.0000445858 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009893834 at pt 71 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 1.61599 # 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 2.765154 -1.145621 -0.444312 2 6 0 1.619158 -1.557348 0.136498 3 6 0 0.643044 -0.607620 0.688148 4 6 0 0.954551 0.832027 0.559214 5 6 0 2.202564 1.199496 -0.121096 6 6 0 3.064092 0.271285 -0.584820 7 1 0 -1.184960 -0.449430 1.819266 8 1 0 3.499614 -1.852828 -0.829237 9 1 0 1.383077 -2.615890 0.241515 10 6 0 -0.513737 -1.058253 1.226818 11 6 0 0.104732 1.797311 0.972577 12 1 0 2.403192 2.266432 -0.227669 13 1 0 3.995905 0.543330 -1.076327 14 1 0 0.268618 2.848811 0.775219 15 16 0 -1.988409 -0.156562 -0.633795 16 8 0 -1.493335 1.182081 -0.622137 17 8 0 -3.218444 -0.683204 -0.157585 18 1 0 -0.798416 1.615918 1.539723 19 1 0 -0.772493 -2.107515 1.269028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349136 0.000000 3 C 2.464805 1.469387 0.000000 4 C 2.862943 2.515850 1.478595 0.000000 5 C 2.433218 2.829647 2.520446 1.468125 0.000000 6 C 1.454898 2.439678 2.873046 2.464428 1.348645 7 H 4.605635 3.452864 2.155470 2.794168 4.237840 8 H 1.089835 2.134495 3.465977 3.951403 3.391236 9 H 2.131241 1.089621 2.186385 3.488940 3.919211 10 C 3.681228 2.446862 1.353285 2.484900 3.780556 11 C 4.212632 3.774420 2.480800 1.350864 2.440165 12 H 3.438031 3.920283 3.492423 2.185238 1.090854 13 H 2.183288 3.395986 3.959764 3.465281 2.135202 14 H 4.865741 4.652542 3.477741 2.141163 2.695138 15 S 4.859064 3.945895 2.979183 3.325897 4.434637 16 O 4.856393 4.215164 3.079609 2.740488 3.729748 17 O 6.008285 4.924734 3.953741 4.497068 5.738748 18 H 4.925599 4.228867 2.783362 2.156102 3.455084 19 H 4.046693 2.702832 2.142627 3.482445 4.660443 6 7 8 9 10 6 C 0.000000 7 H 4.934927 0.000000 8 H 2.182034 5.561414 0.000000 9 H 3.441572 3.711827 2.491687 0.000000 10 C 4.224993 1.082682 4.578832 2.644798 0.000000 11 C 3.675874 2.725442 5.300497 4.652414 2.932813 12 H 2.131891 4.943753 4.304919 5.009775 4.655915 13 H 1.088055 6.017590 2.459457 4.306304 5.310972 14 H 4.038318 3.752508 5.926130 5.602661 4.010133 15 S 5.070820 2.597847 5.747514 4.263962 2.539603 16 O 4.647696 2.952520 5.846632 4.841923 3.065509 17 O 6.368974 2.845637 6.852113 5.006850 3.061482 18 H 4.608761 2.119722 6.009761 4.934820 2.707423 19 H 4.880043 1.795031 4.766391 2.441456 1.081520 11 12 13 14 15 11 C 0.000000 12 H 2.635068 0.000000 13 H 4.572931 2.495202 0.000000 14 H 1.082340 2.429271 4.757744 0.000000 15 S 3.283182 5.032097 6.041332 4.013945 0.000000 16 O 2.339965 4.063785 5.544912 2.799119 1.427305 17 O 4.298107 6.348863 7.375317 5.050233 1.420252 18 H 1.081774 3.714450 5.565938 1.800848 3.046628 19 H 4.013113 5.608609 5.938458 5.088509 2.984192 16 17 18 19 16 O 0.000000 17 O 2.582847 0.000000 18 H 2.311875 3.744777 0.000000 19 H 3.862326 3.169632 3.733349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125192 0.6693240 0.5805619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5964931239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687604719758E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044430 -0.000153941 -0.000438299 2 6 0.000084747 0.000001460 -0.000059471 3 6 0.000539685 0.000131637 0.000641320 4 6 0.000828732 0.000208309 0.000732587 5 6 0.000719854 -0.000027886 0.000315189 6 6 0.000225481 -0.000175260 -0.000290746 7 1 0.000090337 0.000031883 0.000085923 8 1 -0.000033032 -0.000017284 -0.000075934 9 1 -0.000012214 0.000003703 -0.000022748 10 6 0.001470786 0.000046478 0.002329294 11 6 0.001980644 0.000561036 0.002170548 12 1 0.000080794 -0.000006420 0.000031007 13 1 0.000000799 -0.000029040 -0.000060710 14 1 0.000279721 0.000005292 0.000364974 15 16 -0.003718289 0.000571839 -0.003174374 16 8 -0.002403450 0.000170677 -0.002573780 17 8 -0.000363111 -0.001391620 -0.000306368 18 1 0.000120849 0.000060832 0.000052517 19 1 0.000152095 0.000008306 0.000279071 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718289 RMS 0.001015074 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008550556 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 1.88535 # 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 2.764693 -1.146738 -0.447139 2 6 0 1.619859 -1.557336 0.136073 3 6 0 0.646225 -0.606919 0.692390 4 6 0 0.959599 0.833655 0.563985 5 6 0 2.207375 1.199269 -0.119075 6 6 0 3.065519 0.270283 -0.586635 7 1 0 -1.179431 -0.445551 1.825214 8 1 0 3.497054 -1.854311 -0.835263 9 1 0 1.382121 -2.615647 0.239919 10 6 0 -0.504347 -1.057693 1.241200 11 6 0 0.117283 1.800303 0.985905 12 1 0 2.409450 2.266001 -0.225003 13 1 0 3.996233 0.541137 -1.080947 14 1 0 0.288785 2.852591 0.800280 15 16 0 -1.997055 -0.155050 -0.641211 16 8 0 -1.504672 1.182664 -0.633976 17 8 0 -3.220222 -0.689946 -0.159024 18 1 0 -0.791523 1.619064 1.543623 19 1 0 -0.762067 -2.106863 1.288702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348841 0.000000 3 C 2.465327 1.469947 0.000000 4 C 2.864034 2.517120 1.479846 0.000000 5 C 2.433512 2.830044 2.521504 1.468738 0.000000 6 C 1.455302 2.439761 2.873738 2.464998 1.348347 7 H 4.605580 3.453301 2.154611 2.793298 4.237469 8 H 1.089795 2.134373 3.466545 3.952434 3.391246 9 H 2.131021 1.089645 2.186610 3.490162 3.919631 10 C 3.680359 2.446058 1.352112 2.485750 3.781225 11 C 4.212772 3.775406 2.482065 1.349785 2.439407 12 H 3.438361 3.920681 3.493456 2.185448 1.090858 13 H 2.183420 3.395862 3.960468 3.465907 2.135028 14 H 4.866293 4.654073 3.479600 2.140545 2.694379 15 S 4.867787 3.956342 2.994930 3.342430 4.447926 16 O 4.867083 4.226496 3.096484 2.762164 3.747625 17 O 6.009233 4.926036 3.959952 4.507217 5.747134 18 H 4.925390 4.229123 2.783293 2.154759 3.454588 19 H 4.046359 2.702610 2.142127 3.483675 4.661538 6 7 8 9 10 6 C 0.000000 7 H 4.934474 0.000000 8 H 2.182187 5.561677 0.000000 9 H 3.441746 3.712685 2.491704 0.000000 10 C 4.224742 1.082372 4.577937 2.643586 0.000000 11 C 3.675043 2.725759 5.300539 4.653700 2.935939 12 H 2.131688 4.943275 4.304912 5.010194 4.656920 13 H 1.088087 6.017210 2.459210 4.306223 5.310729 14 H 4.037586 3.752851 5.926460 5.604554 4.014199 15 S 5.080703 2.614603 5.754162 4.271974 2.566400 16 O 4.660615 2.967235 5.854998 4.850199 3.088063 17 O 6.373024 2.856880 6.850901 5.004902 3.077636 18 H 4.608035 2.119529 6.009603 4.935297 2.709051 19 H 4.880382 1.794992 4.766038 2.440563 1.081404 11 12 13 14 15 11 C 0.000000 12 H 2.633857 0.000000 13 H 4.572048 2.495130 0.000000 14 H 1.082211 2.427450 4.756785 0.000000 15 S 3.307769 5.044998 6.049590 4.043374 0.000000 16 O 2.374074 4.081817 5.556194 2.839408 1.425473 17 O 4.318697 6.358867 7.378532 5.077694 1.419421 18 H 1.081584 3.713864 5.565330 1.800337 3.061746 19 H 4.016327 5.609969 5.938733 5.093038 3.009872 16 17 18 19 16 O 0.000000 17 O 2.583672 0.000000 18 H 2.332588 3.758872 0.000000 19 H 3.881899 3.185293 3.734754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992169 0.6659122 0.5787803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2001038988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000483 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000065 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737558735926E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066250 -0.000152670 -0.000458313 2 6 0.000080761 0.000014180 -0.000038763 3 6 0.000552801 0.000146528 0.000648557 4 6 0.000837651 0.000194042 0.000728789 5 6 0.000735161 -0.000038700 0.000346137 6 6 0.000227461 -0.000180713 -0.000280023 7 1 0.000089468 0.000037997 0.000090014 8 1 -0.000037979 -0.000017441 -0.000080120 9 1 -0.000013266 0.000005282 -0.000019357 10 6 0.001361929 0.000135385 0.002137938 11 6 0.001823348 0.000477510 0.001972476 12 1 0.000083986 -0.000007524 0.000038097 13 1 0.000001707 -0.000029092 -0.000057814 14 1 0.000248815 0.000001600 0.000321384 15 16 -0.003573540 0.000545776 -0.002992606 16 8 -0.002277171 0.000190770 -0.002368614 17 8 -0.000328898 -0.001391990 -0.000309364 18 1 0.000115907 0.000052144 0.000065558 19 1 0.000138108 0.000016915 0.000256024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573540 RMS 0.000957730 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007522888 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 2.15471 # 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 2.764080 -1.147893 -0.450283 2 6 0 1.620545 -1.557251 0.135775 3 6 0 0.649756 -0.606035 0.696924 4 6 0 0.965087 0.835233 0.569021 5 6 0 2.212555 1.198982 -0.116704 6 6 0 3.067068 0.269144 -0.588501 7 1 0 -1.173376 -0.441244 1.831743 8 1 0 3.494000 -1.855938 -0.842021 9 1 0 1.381034 -2.615294 0.238477 10 6 0 -0.495140 -1.056550 1.255272 11 6 0 0.129553 1.803047 0.998822 12 1 0 2.416361 2.265482 -0.221632 13 1 0 3.996663 0.538780 -1.085638 14 1 0 0.307976 2.855891 0.823888 15 16 0 -2.005899 -0.153534 -0.648662 16 8 0 -1.516147 1.183428 -0.645587 17 8 0 -3.221955 -0.697118 -0.160565 18 1 0 -0.783969 1.622034 1.548546 19 1 0 -0.752011 -2.105569 1.307930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348596 0.000000 3 C 2.465778 1.470419 0.000000 4 C 2.864986 2.518195 1.480894 0.000000 5 C 2.433778 2.830378 2.522383 1.469254 0.000000 6 C 1.455643 2.439820 2.874309 2.465489 1.348104 7 H 4.605492 3.453661 2.153783 2.792290 4.236899 8 H 1.089757 2.134276 3.467035 3.953333 3.391271 9 H 2.130839 1.089664 2.186793 3.491190 3.919985 10 C 3.679644 2.445424 1.351112 2.486372 3.781713 11 C 4.212918 3.776176 2.483028 1.348892 2.438891 12 H 3.438650 3.921014 3.494317 2.185621 1.090857 13 H 2.183529 3.395752 3.961049 3.466443 2.134886 14 H 4.866852 4.655337 3.481072 2.140049 2.693972 15 S 4.876557 3.966971 3.011290 3.359639 4.461798 16 O 4.877863 4.238005 3.113784 2.784427 3.766056 17 O 6.009971 4.927215 3.966577 4.517933 5.755955 18 H 4.925085 4.229121 2.783005 2.153537 3.454155 19 H 4.046153 2.702522 2.141701 3.484642 4.662434 6 7 8 9 10 6 C 0.000000 7 H 4.933923 0.000000 8 H 2.182319 5.561904 0.000000 9 H 3.441887 3.713489 2.491731 0.000000 10 C 4.224487 1.082092 4.577216 2.642647 0.000000 11 C 3.674431 2.725476 5.300601 4.654681 2.938248 12 H 2.131520 4.942563 4.304915 5.010546 4.657680 13 H 1.088115 6.016715 2.459002 4.306156 5.310483 14 H 4.037164 3.752502 5.926832 5.606070 4.017248 15 S 5.090901 2.632163 5.760596 4.280022 2.592835 16 O 4.673867 2.982318 5.863268 4.858551 3.110180 17 O 6.377194 2.869049 6.849183 5.002613 3.093429 18 H 4.607360 2.118715 6.009336 4.935429 2.710026 19 H 4.880684 1.794967 4.765839 2.439965 1.081294 11 12 13 14 15 11 C 0.000000 12 H 2.633030 0.000000 13 H 4.571420 2.495066 0.000000 14 H 1.082089 2.426311 4.756228 0.000000 15 S 3.332052 5.058694 6.058135 4.071739 0.000000 16 O 2.407558 4.100634 5.567790 2.878178 1.423846 17 O 4.339079 6.369563 7.381846 5.104256 1.418631 18 H 1.081427 3.713444 5.564782 1.799965 3.077901 19 H 4.018704 5.611081 5.938994 5.096465 3.034951 16 17 18 19 16 O 0.000000 17 O 2.584857 0.000000 18 H 2.354289 3.774030 0.000000 19 H 3.900979 3.200130 3.735497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862159 0.6624552 0.5769675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8061146722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784159597475E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085916 -0.000149374 -0.000467427 2 6 0.000075544 0.000023604 -0.000019841 3 6 0.000555633 0.000156223 0.000644271 4 6 0.000833281 0.000179640 0.000714448 5 6 0.000738605 -0.000047003 0.000367367 6 6 0.000225143 -0.000182376 -0.000264420 7 1 0.000086845 0.000042017 0.000090889 8 1 -0.000042025 -0.000016985 -0.000082234 9 1 -0.000013898 0.000006461 -0.000015948 10 6 0.001243926 0.000202647 0.001935139 11 6 0.001666451 0.000408400 0.001771717 12 1 0.000085780 -0.000008535 0.000043660 13 1 0.000002530 -0.000028793 -0.000054052 14 1 0.000219378 0.000000344 0.000278416 15 16 -0.003385603 0.000507403 -0.002784230 16 8 -0.002148559 0.000203909 -0.002153268 17 8 -0.000290129 -0.001365621 -0.000308439 18 1 0.000110189 0.000044827 0.000073730 19 1 0.000122825 0.000023210 0.000230222 ------------------------------------------------------------------- Cartesian Forces: Max 0.003385603 RMS 0.000894004 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006718688 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 2.42407 # 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 2.763308 -1.149087 -0.453720 2 6 0 1.621213 -1.557101 0.135600 3 6 0 0.653606 -0.604984 0.701737 4 6 0 0.970992 0.836780 0.574312 5 6 0 2.218103 1.198637 -0.113995 6 6 0 3.068732 0.267875 -0.590400 7 1 0 -1.166883 -0.436555 1.838747 8 1 0 3.490461 -1.857695 -0.849467 9 1 0 1.379822 -2.614840 0.237199 10 6 0 -0.486135 -1.054887 1.268982 11 6 0 0.141601 1.805612 1.011317 12 1 0 2.423928 2.264877 -0.217573 13 1 0 3.997203 0.536257 -1.090363 14 1 0 0.326259 2.858816 0.845992 15 16 0 -2.014899 -0.152033 -0.656123 16 8 0 -1.527825 1.184359 -0.656945 17 8 0 -3.223623 -0.704677 -0.162208 18 1 0 -0.775832 1.624888 1.554330 19 1 0 -0.742410 -2.103690 1.326525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348390 0.000000 3 C 2.466165 1.470817 0.000000 4 C 2.865818 2.519112 1.481774 0.000000 5 C 2.434023 2.830666 2.523116 1.469691 0.000000 6 C 1.455934 2.439861 2.874774 2.465911 1.347905 7 H 4.605379 3.453956 2.152985 2.791181 4.236176 8 H 1.089721 2.134198 3.467458 3.954120 3.391309 9 H 2.130689 1.089680 2.186940 3.492058 3.920288 10 C 3.679057 2.444932 1.350256 2.486804 3.782050 11 C 4.213067 3.776768 2.483740 1.348147 2.438567 12 H 3.438909 3.921301 3.495035 2.185764 1.090853 13 H 2.183619 3.395653 3.961526 3.466901 2.134769 14 H 4.867417 4.656381 3.482222 2.139654 2.693853 15 S 4.885320 3.977732 3.028179 3.377465 4.476217 16 O 4.888772 4.249726 3.131518 2.807292 3.785099 17 O 6.010477 4.928261 3.973569 4.529166 5.765181 18 H 4.924704 4.228909 2.782541 2.152427 3.453787 19 H 4.046060 2.702550 2.141341 3.485389 4.663164 6 7 8 9 10 6 C 0.000000 7 H 4.933296 0.000000 8 H 2.182434 5.562103 0.000000 9 H 3.442002 3.714241 2.491768 0.000000 10 C 4.224225 1.081843 4.576641 2.641936 0.000000 11 C 3.673993 2.724718 5.300679 4.655411 2.939881 12 H 2.131382 4.941671 4.304925 5.010850 4.658235 13 H 1.088141 6.016131 2.458826 4.306102 5.310232 14 H 4.036998 3.751601 5.927245 5.607275 4.019450 15 S 5.101367 2.650370 5.766771 4.288074 2.618835 16 O 4.687505 2.997686 5.871486 4.867013 3.131858 17 O 6.381452 2.881993 6.846948 4.999996 3.108825 18 H 4.606736 2.117395 6.008983 4.935278 2.710450 19 H 4.880955 1.794961 4.765779 2.439626 1.081191 11 12 13 14 15 11 C 0.000000 12 H 2.632511 0.000000 13 H 4.570994 2.495011 0.000000 14 H 1.081974 2.425726 4.756004 0.000000 15 S 3.356073 5.073161 6.066933 4.099095 0.000000 16 O 2.440499 4.120305 5.579768 2.915519 1.422387 17 O 4.359294 6.380921 7.385236 5.129972 1.417879 18 H 1.081299 3.713178 5.564294 1.799701 3.094970 19 H 4.020382 5.611979 5.939242 5.098963 3.059263 16 17 18 19 16 O 0.000000 17 O 2.586301 0.000000 18 H 2.376824 3.790126 0.000000 19 H 3.919476 3.214029 3.735679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735153 0.6589648 0.5751233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4148758020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827292190485E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102117 -0.000144595 -0.000466145 2 6 0.000069426 0.000030488 -0.000004077 3 6 0.000548885 0.000161578 0.000629529 4 6 0.000817800 0.000166057 0.000691759 5 6 0.000732396 -0.000053479 0.000379460 6 6 0.000219819 -0.000181022 -0.000245493 7 1 0.000082996 0.000044138 0.000089447 8 1 -0.000045050 -0.000016061 -0.000082317 9 1 -0.000014232 0.000007320 -0.000012811 10 6 0.001125296 0.000249320 0.001734271 11 6 0.001518779 0.000354282 0.001579532 12 1 0.000086305 -0.000009512 0.000047617 13 1 0.000003234 -0.000028221 -0.000049824 14 1 0.000193032 0.000000668 0.000238757 15 16 -0.003173353 0.000460500 -0.002566582 16 8 -0.002024784 0.000211858 -0.001940783 17 8 -0.000250166 -0.001319785 -0.000304090 18 1 0.000104133 0.000039152 0.000077794 19 1 0.000107601 0.000027314 0.000203955 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173353 RMS 0.000828491 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006102749 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 2.69343 # 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 2.762378 -1.150320 -0.457414 2 6 0 1.621856 -1.556894 0.135538 3 6 0 0.657735 -0.603779 0.706794 4 6 0 0.977282 0.838311 0.579837 5 6 0 2.224009 1.198235 -0.110968 6 6 0 3.070506 0.266483 -0.592311 7 1 0 -1.160034 -0.431546 1.846134 8 1 0 3.486461 -1.859571 -0.857521 9 1 0 1.378487 -2.614295 0.236081 10 6 0 -0.477347 -1.052774 1.282289 11 6 0 0.153485 1.808070 1.023390 12 1 0 2.432136 2.264184 -0.212864 13 1 0 3.997859 0.533568 -1.095087 14 1 0 0.343757 2.861471 0.866619 15 16 0 -2.024013 -0.150566 -0.663575 16 8 0 -1.539765 1.185445 -0.668029 17 8 0 -3.225212 -0.712577 -0.163948 18 1 0 -0.767179 1.627705 1.560820 19 1 0 -0.733312 -2.101295 1.344353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.466497 1.471153 0.000000 4 C 2.866550 2.519898 1.482516 0.000000 5 C 2.434251 2.830917 2.523728 1.470063 0.000000 6 C 1.456184 2.439889 2.875151 2.466274 1.347743 7 H 4.605246 3.454195 2.152219 2.790012 4.235349 8 H 1.089687 2.134135 3.467821 3.954813 3.391357 9 H 2.130566 1.089694 2.187059 3.492796 3.920553 10 C 3.678573 2.444550 1.349519 2.487083 3.782265 11 C 4.213215 3.777218 2.484254 1.347521 2.438388 12 H 3.439142 3.921552 3.495637 2.185884 1.090846 13 H 2.183694 3.395565 3.961914 3.467294 2.134671 14 H 4.867983 4.657249 3.483115 2.139340 2.693952 15 S 4.894032 3.988571 3.045502 3.395838 4.491139 16 O 4.899857 4.261689 3.149678 2.830759 3.804797 17 O 6.010739 4.929161 3.980867 4.540861 5.774774 18 H 4.924273 4.228544 2.781953 2.151421 3.453480 19 H 4.046056 2.702669 2.141039 3.485958 4.663755 6 7 8 9 10 6 C 0.000000 7 H 4.932619 0.000000 8 H 2.182535 5.562277 0.000000 9 H 3.442099 3.714937 2.491812 0.000000 10 C 4.223958 1.081623 4.576186 2.641404 0.000000 11 C 3.673690 2.723622 5.300768 4.655942 2.940987 12 H 2.131268 4.940659 4.304943 5.011115 4.658624 13 H 1.088165 6.015488 2.458674 4.306061 5.309978 14 H 4.037028 3.750306 5.927688 5.608231 4.020983 15 S 5.112058 2.669091 5.772663 4.296085 2.644341 16 O 4.701577 3.013282 5.879709 4.875616 3.153109 17 O 6.385775 2.895577 6.844209 4.997059 3.123795 18 H 4.606162 2.115716 6.008570 4.934914 2.710452 19 H 4.881196 1.794976 4.765833 2.439494 1.081095 11 12 13 14 15 11 C 0.000000 12 H 2.632226 0.000000 13 H 4.570724 2.494963 0.000000 14 H 1.081867 2.425564 4.756037 0.000000 15 S 3.379882 5.088361 6.075952 4.125554 0.000000 16 O 2.472985 4.140875 5.592192 2.951587 1.421070 17 O 4.379386 6.392893 7.388684 5.154942 1.417167 18 H 1.081195 3.713041 5.563863 1.799520 3.112846 19 H 4.021512 5.612699 5.939474 5.100721 3.082698 16 17 18 19 16 O 0.000000 17 O 2.587917 0.000000 18 H 2.400052 3.807055 0.000000 19 H 3.937348 3.226930 3.735432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611109 0.6554524 0.5732475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0265668446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867022191943E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114097 -0.000138756 -0.000455489 2 6 0.000062466 0.000035523 0.000007720 3 6 0.000533813 0.000163552 0.000605740 4 6 0.000793523 0.000153720 0.000662547 5 6 0.000718428 -0.000058590 0.000383184 6 6 0.000212731 -0.000177430 -0.000224366 7 1 0.000078396 0.000044698 0.000086457 8 1 -0.000047002 -0.000014827 -0.000080544 9 1 -0.000014395 0.000007941 -0.000010152 10 6 0.001011494 0.000278427 0.001543799 11 6 0.001384630 0.000313410 0.001402604 12 1 0.000085703 -0.000010476 0.000049998 13 1 0.000003839 -0.000027450 -0.000045380 14 1 0.000170369 0.000001802 0.000203753 15 16 -0.002951068 0.000408834 -0.002351290 16 8 -0.001909024 0.000215935 -0.001739255 17 8 -0.000211191 -0.001260938 -0.000296834 18 1 0.000098087 0.000035031 0.000078730 19 1 0.000093300 0.000029592 0.000178776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951068 RMS 0.000764177 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005661231 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 2.96280 # 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 2.761301 -1.151590 -0.461316 2 6 0 1.622463 -1.556633 0.135571 3 6 0 0.662097 -0.602434 0.712049 4 6 0 0.983918 0.839838 0.585565 5 6 0 2.230254 1.197776 -0.107653 6 6 0 3.072391 0.264977 -0.594210 7 1 0 -1.152898 -0.426278 1.853831 8 1 0 3.482045 -1.861552 -0.866072 9 1 0 1.377023 -2.613663 0.235103 10 6 0 -0.468785 -1.050275 1.295167 11 6 0 0.165263 1.810482 1.035058 12 1 0 2.440953 2.263398 -0.207567 13 1 0 3.998641 0.530715 -1.099773 14 1 0 0.360620 2.863949 0.885858 15 16 0 -2.033202 -0.149153 -0.670998 16 8 0 -1.552019 1.186680 -0.678825 17 8 0 -3.226708 -0.720775 -0.165778 18 1 0 -0.758064 1.630568 1.567882 19 1 0 -0.724736 -2.098458 1.361332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348067 0.000000 3 C 2.466782 1.471437 0.000000 4 C 2.867199 2.520577 1.483144 0.000000 5 C 2.434463 2.831137 2.524240 1.470382 0.000000 6 C 1.456399 2.439905 2.875454 2.466588 1.347608 7 H 4.605099 3.454381 2.151489 2.788823 4.234465 8 H 1.089655 2.134083 3.468135 3.955427 3.391412 9 H 2.130466 1.089706 2.187153 3.493426 3.920785 10 C 3.678172 2.444254 1.348881 2.487249 3.782387 11 C 4.213361 3.777561 2.484621 1.346993 2.438316 12 H 3.439354 3.921773 3.496143 2.185985 1.090838 13 H 2.183756 3.395485 3.962229 3.467633 2.134588 14 H 4.868541 4.657974 3.483807 2.139089 2.694203 15 S 4.902663 3.999430 3.063155 3.414684 4.506511 16 O 4.911165 4.273914 3.168244 2.854813 3.825173 17 O 6.010756 4.929902 3.988407 4.552955 5.784691 18 H 4.923817 4.228082 2.781295 2.150512 3.453226 19 H 4.046116 2.702852 2.140785 3.486388 4.664231 6 7 8 9 10 6 C 0.000000 7 H 4.931918 0.000000 8 H 2.182625 5.562427 0.000000 9 H 3.442180 3.715566 2.491863 0.000000 10 C 4.223690 1.081430 4.575826 2.641007 0.000000 11 C 3.673485 2.722321 5.300865 4.656323 2.941701 12 H 2.131172 4.939583 4.304964 5.011350 4.658885 13 H 1.088187 6.014813 2.458542 4.306030 5.309724 14 H 4.037197 3.748773 5.928146 5.608992 4.022014 15 S 5.122937 2.688215 5.778263 4.304006 2.669312 16 O 4.716128 3.029072 5.888003 4.884379 3.173958 17 O 6.390142 2.909680 6.840991 4.993803 3.138323 18 H 4.605635 2.113829 6.008125 4.934409 2.710162 19 H 4.881408 1.795011 4.765969 2.439512 1.081007 11 12 13 14 15 11 C 0.000000 12 H 2.632112 0.000000 13 H 4.570569 2.494918 0.000000 14 H 1.081767 2.425701 4.756250 0.000000 15 S 3.403534 5.104237 6.085163 4.151262 0.000000 16 O 2.505111 4.162359 5.605115 2.986579 1.419877 17 O 4.399401 6.405421 7.392175 5.179296 1.416494 18 H 1.081112 3.713005 5.563480 1.799400 3.131449 19 H 4.022234 5.613272 5.939687 5.101917 3.105196 16 17 18 19 16 O 0.000000 17 O 2.589630 0.000000 18 H 2.423860 3.824734 0.000000 19 H 3.954589 3.238818 3.734891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8489973 0.6519277 0.5713401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6412681430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903520710881E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121622 -0.000132215 -0.000436932 2 6 0.000054663 0.000039218 0.000015292 3 6 0.000512063 0.000163020 0.000574709 4 6 0.000762717 0.000142751 0.000628456 5 6 0.000698337 -0.000062592 0.000379448 6 6 0.000204939 -0.000172311 -0.000201860 7 1 0.000073449 0.000044098 0.000082528 8 1 -0.000047902 -0.000013431 -0.000077207 9 1 -0.000014500 0.000008392 -0.000008092 10 6 0.000905719 0.000293798 0.001368522 11 6 0.001265349 0.000282965 0.001244285 12 1 0.000084127 -0.000011408 0.000050910 13 1 0.000004390 -0.000026550 -0.000040876 14 1 0.000151331 0.000003180 0.000173820 15 16 -0.002729201 0.000355874 -0.002145652 16 8 -0.001802117 0.000217031 -0.001553271 17 8 -0.000174426 -0.001194479 -0.000287236 18 1 0.000092298 0.000032158 0.000077532 19 1 0.000080387 0.000030502 0.000155621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729201 RMS 0.000702908 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005382761 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 3.23217 # 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 2.760093 -1.152894 -0.465368 2 6 0 1.623020 -1.556321 0.135675 3 6 0 0.666642 -0.600958 0.717448 4 6 0 0.990861 0.841370 0.591457 5 6 0 2.236814 1.197259 -0.104088 6 6 0 3.074389 0.263361 -0.596072 7 1 0 -1.145532 -0.420808 1.861780 8 1 0 3.477270 -1.863630 -0.874994 9 1 0 1.375416 -2.612949 0.234229 10 6 0 -0.460454 -1.047452 1.307604 11 6 0 0.176992 1.812899 1.046349 12 1 0 2.450333 2.262517 -0.201764 13 1 0 3.999561 0.527701 -1.104377 14 1 0 0.377002 2.866324 0.903839 15 16 0 -2.042434 -0.147812 -0.678381 16 8 0 -1.564625 1.188057 -0.689327 17 8 0 -3.228100 -0.729231 -0.167688 18 1 0 -0.748527 1.633545 1.575413 19 1 0 -0.716681 -2.095247 1.377428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347939 0.000000 3 C 2.467028 1.471679 0.000000 4 C 2.867778 2.521167 1.483678 0.000000 5 C 2.434660 2.831330 2.524668 1.470659 0.000000 6 C 1.456586 2.439911 2.875696 2.466862 1.347496 7 H 4.604941 3.454520 2.150796 2.787650 4.233561 8 H 1.089624 2.134042 3.468407 3.955974 3.391470 9 H 2.130382 1.089718 2.187229 3.493968 3.920989 10 C 3.677835 2.444019 1.348327 2.487334 3.782440 11 C 4.213506 3.777825 2.484882 1.346543 2.438316 12 H 3.439545 3.921968 3.496569 2.186074 1.090828 13 H 2.183807 3.395412 3.962483 3.467927 2.134518 14 H 4.869083 4.658586 3.484348 2.138889 2.694548 15 S 4.911195 4.010255 3.081034 3.433926 4.522277 16 O 4.922743 4.286411 3.187184 2.879429 3.846235 17 O 6.010538 4.930464 3.996115 4.565383 5.794885 18 H 4.923358 4.227568 2.780614 2.149694 3.453017 19 H 4.046219 2.703071 2.140573 3.486713 4.664613 6 7 8 9 10 6 C 0.000000 7 H 4.931213 0.000000 8 H 2.182705 5.562551 0.000000 9 H 3.442248 3.716125 2.491917 0.000000 10 C 4.223426 1.081261 4.575539 2.640707 0.000000 11 C 3.673353 2.720927 5.300968 4.656596 2.942141 12 H 2.131091 4.938491 4.304988 5.011557 4.659052 13 H 1.088207 6.014129 2.458428 4.306006 5.309472 14 H 4.037455 3.747132 5.928606 5.609603 4.022686 15 S 5.133976 2.707652 5.783582 4.311781 2.693724 16 O 4.731195 3.045034 5.896438 4.893306 3.194437 17 O 6.394538 2.924202 6.837334 4.990220 3.152399 18 H 4.605153 2.111868 6.007669 4.933824 2.709696 19 H 4.881592 1.795064 4.766160 2.439629 1.080926 11 12 13 14 15 11 C 0.000000 12 H 2.632114 0.000000 13 H 4.570492 2.494876 0.000000 14 H 1.081674 2.426034 4.756577 0.000000 15 S 3.427087 5.120723 6.094547 4.176375 0.000000 16 O 2.536972 4.184743 5.618586 3.020708 1.418791 17 O 4.419385 6.418436 7.395699 5.203168 1.415860 18 H 1.081046 3.713041 5.563139 1.799325 3.150716 19 H 4.022669 5.613727 5.939878 5.102707 3.126736 16 17 18 19 16 O 0.000000 17 O 2.591380 0.000000 18 H 2.448166 3.843097 0.000000 19 H 3.971218 3.249709 3.734180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8371691 0.6483995 0.5694017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2590192705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000473 0.000108 0.000446 Rot= 1.000000 -0.000044 -0.000068 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.937013931696E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124887 -0.000125279 -0.000412251 2 6 0.000046069 0.000041911 0.000018882 3 6 0.000485461 0.000160675 0.000538477 4 6 0.000727469 0.000133114 0.000591084 5 6 0.000673514 -0.000065595 0.000369308 6 6 0.000197227 -0.000166271 -0.000178652 7 1 0.000068470 0.000042718 0.000078090 8 1 -0.000047828 -0.000012003 -0.000072676 9 1 -0.000014621 0.000008724 -0.000006660 10 6 0.000809542 0.000299210 0.001210641 11 6 0.001160541 0.000259946 0.001105552 12 1 0.000081735 -0.000012267 0.000050525 13 1 0.000004939 -0.000025581 -0.000036409 14 1 0.000135508 0.000004450 0.000148768 15 16 -0.002514969 0.000304470 -0.001953840 16 8 -0.001703639 0.000215823 -0.001384976 17 8 -0.000140471 -0.001124687 -0.000275856 18 1 0.000086905 0.000030159 0.000075051 19 1 0.000069034 0.000030484 0.000134941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514969 RMS 0.000645727 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005248483 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 3.50155 # 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 2.758779 -1.154231 -0.469512 2 6 0 1.623513 -1.555958 0.135820 3 6 0 0.671322 -0.599360 0.722931 4 6 0 0.998071 0.842913 0.597471 5 6 0 2.243657 1.196685 -0.100319 6 6 0 3.076503 0.261642 -0.597868 7 1 0 -1.137981 -0.415182 1.869935 8 1 0 3.472202 -1.865793 -0.884150 9 1 0 1.373648 -2.612154 0.233411 10 6 0 -0.452355 -1.044353 1.319599 11 6 0 0.188720 1.815358 1.057304 12 1 0 2.460217 2.261538 -0.195556 13 1 0 4.000635 0.524530 -1.108854 14 1 0 0.393049 2.868651 0.920716 15 16 0 -2.051680 -0.146553 -0.685713 16 8 0 -1.577613 1.189572 -0.699532 17 8 0 -3.229378 -0.737911 -0.169668 18 1 0 -0.738594 1.636688 1.583340 19 1 0 -0.709131 -2.091718 1.392642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347828 0.000000 3 C 2.467241 1.471886 0.000000 4 C 2.868297 2.521682 1.484135 0.000000 5 C 2.434842 2.831498 2.525026 1.470901 0.000000 6 C 1.456750 2.439908 2.875889 2.467102 1.347402 7 H 4.604774 3.454616 2.150143 2.786518 4.232669 8 H 1.089595 2.134007 3.468644 3.956464 3.391531 9 H 2.130312 1.089728 2.187289 3.494437 3.921166 10 C 3.677550 2.443829 1.347843 2.487363 3.782446 11 C 4.213647 3.778033 2.485070 1.346159 2.438363 12 H 3.439719 3.922137 3.496928 2.186152 1.090817 13 H 2.183850 3.395343 3.962688 3.468185 2.134457 14 H 4.869599 4.659106 3.484776 2.138727 2.694946 15 S 4.919622 4.020993 3.099040 3.453489 4.538380 16 O 4.934634 4.299180 3.206460 2.904571 3.867972 17 O 6.010096 4.930829 4.003921 4.578081 5.805306 18 H 4.922910 4.227038 2.779942 2.148958 3.452844 19 H 4.046344 2.703307 2.140396 3.486961 4.664920 6 7 8 9 10 6 C 0.000000 7 H 4.930519 0.000000 8 H 2.182776 5.562647 0.000000 9 H 3.442303 3.716608 2.491972 0.000000 10 C 4.223168 1.081114 4.575305 2.640472 0.000000 11 C 3.673271 2.719524 5.301072 4.656793 2.942400 12 H 2.131020 4.937420 4.305012 5.011738 4.659151 13 H 1.088226 6.013453 2.458328 4.305987 5.309228 14 H 4.037762 3.745481 5.929054 5.610098 4.023110 15 S 5.145154 2.727333 5.788647 4.319358 2.717566 16 O 4.746808 3.061155 5.905079 4.902391 3.214579 17 O 6.398953 2.939060 6.833284 4.986292 3.166020 18 H 4.604714 2.109933 6.007219 4.933207 2.709146 19 H 4.881748 1.795130 4.766379 2.439803 1.080853 11 12 13 14 15 11 C 0.000000 12 H 2.632192 0.000000 13 H 4.570468 2.494834 0.000000 14 H 1.081589 2.426487 4.756967 0.000000 15 S 3.450593 5.137740 6.104091 4.201044 0.000000 16 O 2.568660 4.207989 5.632644 3.054180 1.417801 17 O 4.439373 6.431863 7.399251 5.226682 1.415266 18 H 1.080994 3.713126 5.562832 1.799283 3.170606 19 H 4.022913 5.614088 5.940045 5.103212 3.147327 16 17 18 19 16 O 0.000000 17 O 2.593120 0.000000 18 H 2.472928 3.862093 0.000000 19 H 3.987269 3.259640 3.733396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256220 0.6448748 0.5674331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8798564134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967750513956E-02 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124389 -0.000118197 -0.000383328 2 6 0.000036894 0.000043799 0.000019131 3 6 0.000455786 0.000157056 0.000499130 4 6 0.000689576 0.000124648 0.000551902 5 6 0.000645177 -0.000067650 0.000353992 6 6 0.000190049 -0.000159793 -0.000155397 7 1 0.000063666 0.000040884 0.000073493 8 1 -0.000046914 -0.000010636 -0.000067349 9 1 -0.000014793 0.000008977 -0.000005811 10 6 0.000723435 0.000297844 0.001070523 11 6 0.001068840 0.000241781 0.000985769 12 1 0.000078690 -0.000013003 0.000049057 13 1 0.000005516 -0.000024586 -0.000032059 14 1 0.000122377 0.000005441 0.000128100 15 16 -0.002313006 0.000256766 -0.001777829 16 8 -0.001612675 0.000212737 -0.001234840 17 8 -0.000109422 -0.001054654 -0.000263268 18 1 0.000081974 0.000028691 0.000071935 19 1 0.000059219 0.000029896 0.000116851 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313006 RMS 0.000593115 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005235258 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 3.77093 # 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 2.757384 -1.155597 -0.473686 2 6 0 1.623925 -1.555547 0.135976 3 6 0 0.676092 -0.597649 0.728442 4 6 0 1.005507 0.844472 0.603563 5 6 0 2.250749 1.196052 -0.096396 6 6 0 3.078741 0.259826 -0.599572 7 1 0 -1.130277 -0.409431 1.878263 8 1 0 3.466908 -1.868034 -0.893407 9 1 0 1.371697 -2.611281 0.232595 10 6 0 -0.444483 -1.041018 1.331163 11 6 0 0.200489 1.817882 1.067971 12 1 0 2.470537 2.260460 -0.189052 13 1 0 4.001881 0.521206 -1.113156 14 1 0 0.408882 2.870968 0.936647 15 16 0 -2.060920 -0.145383 -0.692987 16 8 0 -1.590997 1.191217 -0.709448 17 8 0 -3.230531 -0.746785 -0.171704 18 1 0 -0.728280 1.640025 1.591626 19 1 0 -0.702063 -2.087918 1.407003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467427 1.472064 0.000000 4 C 2.868765 2.522136 1.484528 0.000000 5 C 2.435011 2.831643 2.525325 1.471114 0.000000 6 C 1.456893 2.439897 2.876041 2.467315 1.347322 7 H 4.604599 3.454674 2.149530 2.785446 4.231807 8 H 1.089567 2.133978 3.468851 3.956905 3.391591 9 H 2.130253 1.089738 2.187337 3.494845 3.921320 10 C 3.677304 2.443670 1.347418 2.487357 3.782418 11 C 4.213786 3.778201 2.485210 1.345828 2.438439 12 H 3.439875 3.922283 3.497230 2.186223 1.090805 13 H 2.183887 3.395277 3.962852 3.468412 2.134405 14 H 4.870085 4.659553 3.485119 2.138596 2.695366 15 S 4.927949 4.031604 3.117088 3.473303 4.554762 16 O 4.946871 4.312212 3.226029 2.930198 3.890355 17 O 6.009447 4.930974 4.011758 4.590986 5.815902 18 H 4.922486 4.226519 2.779304 2.148299 3.452700 19 H 4.046479 2.703544 2.140247 3.487152 4.665165 6 7 8 9 10 6 C 0.000000 7 H 4.929848 0.000000 8 H 2.182841 5.562714 0.000000 9 H 3.442347 3.717020 2.492028 0.000000 10 C 4.222918 1.080987 4.575111 2.640281 0.000000 11 C 3.673224 2.718168 5.301176 4.656936 2.942544 12 H 2.130957 4.936393 4.305036 5.011895 4.659201 13 H 1.088244 6.012796 2.458242 4.305971 5.308992 14 H 4.038092 3.743885 5.929482 5.610504 4.023370 15 S 5.156456 2.747206 5.793494 4.326686 2.740842 16 O 4.762984 3.077431 5.913988 4.911617 3.234418 17 O 6.403378 2.954189 6.828890 4.981998 3.179189 18 H 4.604314 2.108087 6.006784 4.932592 2.708574 19 H 4.881877 1.795208 4.766608 2.440004 1.080787 11 12 13 14 15 11 C 0.000000 12 H 2.632318 0.000000 13 H 4.570477 2.494792 0.000000 14 H 1.081511 2.427002 4.757386 0.000000 15 S 3.474097 5.155204 6.113791 4.225399 0.000000 16 O 2.600259 4.232038 5.647316 3.087184 1.416897 17 O 4.459395 6.445618 7.402831 5.249943 1.414712 18 H 1.080953 3.713244 5.562555 1.799265 3.191091 19 H 4.023036 5.614372 5.940187 5.103527 3.167001 16 17 18 19 16 O 0.000000 17 O 2.594820 0.000000 18 H 2.498129 3.881681 0.000000 19 H 4.002786 3.268655 3.732604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143517 0.6413594 0.5654360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5038338446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995981275759E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-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 -0.000120825 -0.000111160 -0.000351989 2 6 0.000027435 0.000045023 0.000016914 3 6 0.000424637 0.000152529 0.000458597 4 6 0.000650511 0.000117162 0.000512284 5 6 0.000614385 -0.000068805 0.000334818 6 6 0.000183547 -0.000153232 -0.000132748 7 1 0.000059169 0.000038821 0.000068917 8 1 -0.000045319 -0.000009390 -0.000061598 9 1 -0.000015008 0.000009180 -0.000005435 10 6 0.000647136 0.000292116 0.000947464 11 6 0.000988511 0.000226536 0.000883305 12 1 0.000075155 -0.000013569 0.000046751 13 1 0.000006117 -0.000023595 -0.000027910 14 1 0.000111409 0.000006094 0.000111176 15 16 -0.002125850 0.000214124 -0.001618171 16 8 -0.001528201 0.000208129 -0.001102249 17 8 -0.000081149 -0.000986448 -0.000249988 18 1 0.000077510 0.000027492 0.000068613 19 1 0.000050830 0.000028994 0.000101250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125850 RMS 0.000545178 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005313544 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 4.04031 # 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 2.755936 -1.156990 -0.477835 2 6 0 1.624244 -1.555087 0.136117 3 6 0 0.680912 -0.595833 0.733931 4 6 0 1.013133 0.846049 0.609692 5 6 0 2.258052 1.195364 -0.092371 6 6 0 3.081107 0.257916 -0.601160 7 1 0 -1.122445 -0.403579 1.886737 8 1 0 3.461456 -1.870345 -0.902644 9 1 0 1.369543 -2.610329 0.231732 10 6 0 -0.436832 -1.037479 1.342310 11 6 0 0.212331 1.820481 1.078398 12 1 0 2.481218 2.259285 -0.182362 13 1 0 4.003314 0.517734 -1.117243 14 1 0 0.424601 2.873296 0.951786 15 16 0 -2.070138 -0.144303 -0.700200 16 8 0 -1.604782 1.192988 -0.719085 17 8 0 -3.231547 -0.755829 -0.173785 18 1 0 -0.717593 1.643566 1.600251 19 1 0 -0.695449 -2.083885 1.420557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347644 0.000000 3 C 2.467590 1.472218 0.000000 4 C 2.869189 2.522536 1.484867 0.000000 5 C 2.435167 2.831766 2.525576 1.471305 0.000000 6 C 1.457019 2.439879 2.876159 2.467505 1.347254 7 H 4.604418 3.454698 2.148958 2.784440 4.230987 8 H 1.089540 2.133954 3.469032 3.957303 3.391650 9 H 2.130203 1.089748 2.187375 3.495201 3.921452 10 C 3.677088 2.443533 1.347044 2.487329 3.782366 11 C 4.213920 3.778340 2.485316 1.345543 2.438534 12 H 3.440016 3.922406 3.497484 2.186289 1.090793 13 H 2.183917 3.395214 3.962983 3.468614 2.134358 14 H 4.870539 4.659940 3.485400 2.138488 2.695787 15 S 4.936189 4.042053 3.135106 3.493304 4.571367 16 O 4.959482 4.325494 3.245849 2.956264 3.913345 17 O 6.008605 4.930878 4.019563 4.604037 5.826619 18 H 4.922089 4.226023 2.778711 2.147709 3.452582 19 H 4.046614 2.703773 2.140122 3.487301 4.665361 6 7 8 9 10 6 C 0.000000 7 H 4.929204 0.000000 8 H 2.182900 5.562751 0.000000 9 H 3.442381 3.717364 2.492084 0.000000 10 C 4.222679 1.080877 4.574946 2.640120 0.000000 11 C 3.673200 2.716888 5.301277 4.657044 2.942617 12 H 2.130901 4.935423 4.305058 5.012029 4.659216 13 H 1.088262 6.012165 2.458167 4.305956 5.308765 14 H 4.038426 3.742378 5.929885 5.610841 4.023523 15 S 5.167873 2.767235 5.798166 4.333727 2.763566 16 O 4.779731 3.093862 5.923215 4.920964 3.253988 17 O 6.407803 2.969536 6.824198 4.977313 3.191913 18 H 4.603951 2.106366 6.006372 4.931998 2.708018 19 H 4.881982 1.795293 4.766836 2.440213 1.080727 11 12 13 14 15 11 C 0.000000 12 H 2.632472 0.000000 13 H 4.570508 2.494751 0.000000 14 H 1.081439 2.427545 4.757810 0.000000 15 S 3.497636 5.173029 6.123646 4.249551 0.000000 16 O 2.631843 4.256813 5.662618 3.119879 1.416072 17 O 4.479468 6.459618 7.406436 5.273033 1.414195 18 H 1.080921 3.713383 5.562306 1.799264 3.212153 19 H 4.023085 5.614596 5.940305 5.103715 3.185806 16 17 18 19 16 O 0.000000 17 O 2.596459 0.000000 18 H 2.523776 3.901828 0.000000 19 H 4.017816 3.276806 3.731845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8033538 0.6378583 0.5634124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1310307823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102194706821E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115011 -0.000104328 -0.000319843 2 6 0.000018119 0.000045667 0.000013205 3 6 0.000393290 0.000147371 0.000418519 4 6 0.000611401 0.000110455 0.000473365 5 6 0.000582085 -0.000069135 0.000313138 6 6 0.000177615 -0.000146784 -0.000111389 7 1 0.000055040 0.000036667 0.000064474 8 1 -0.000043219 -0.000008297 -0.000055735 9 1 -0.000015233 0.000009345 -0.000005392 10 6 0.000579991 0.000283692 0.000840140 11 6 0.000917766 0.000212917 0.000796029 12 1 0.000071290 -0.000013938 0.000043865 13 1 0.000006721 -0.000022626 -0.000024028 14 1 0.000102145 0.000006427 0.000097340 15 16 -0.001954548 0.000177203 -0.001474551 16 8 -0.001449251 0.000202301 -0.000985915 17 8 -0.000055377 -0.000921271 -0.000236456 18 1 0.000073473 0.000026388 0.000065317 19 1 0.000043703 0.000027944 0.000087916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954548 RMS 0.000501782 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005454191 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 4.30969 # 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 2.754457 -1.158409 -0.481914 2 6 0 1.624459 -1.554582 0.136220 3 6 0 0.685750 -0.593920 0.739358 4 6 0 1.020914 0.847644 0.615824 5 6 0 2.265530 1.194621 -0.088293 6 6 0 3.083604 0.255919 -0.602613 7 1 0 -1.114503 -0.397640 1.895337 8 1 0 3.455907 -1.872721 -0.911759 9 1 0 1.367173 -2.609301 0.230781 10 6 0 -0.429391 -1.033761 1.353062 11 6 0 0.224269 1.823156 1.088636 12 1 0 2.492186 2.258017 -0.175589 13 1 0 4.004946 0.514119 -1.121083 14 1 0 0.440278 2.875646 0.966273 15 16 0 -2.079323 -0.143310 -0.707352 16 8 0 -1.618965 1.194877 -0.728456 17 8 0 -3.232416 -0.765022 -0.175899 18 1 0 -0.706541 1.647305 1.609215 19 1 0 -0.689260 -2.079647 1.433360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467732 1.472352 0.000000 4 C 2.869573 2.522891 1.485161 0.000000 5 C 2.435311 2.831871 2.525784 1.471475 0.000000 6 C 1.457131 2.439855 2.876250 2.467674 1.347195 7 H 4.604232 3.454695 2.148424 2.783504 4.230213 8 H 1.089514 2.133934 3.469191 3.957662 3.391708 9 H 2.130160 1.089757 2.187406 3.495515 3.921566 10 C 3.676896 2.443411 1.346712 2.487286 3.782300 11 C 4.214049 3.778458 2.485401 1.345295 2.438639 12 H 3.440143 3.922510 3.497697 2.186350 1.090781 13 H 2.183943 3.395152 3.963086 3.468794 2.134317 14 H 4.870962 4.660277 3.485632 2.138397 2.696200 15 S 4.944358 4.052321 3.153038 3.513439 4.588141 16 O 4.972480 4.339007 3.265882 2.982720 3.936890 17 O 6.007583 4.930523 4.027282 4.617178 5.837404 18 H 4.921723 4.225559 2.778168 2.147181 3.452486 19 H 4.046745 2.703990 2.140018 3.487420 4.665516 6 7 8 9 10 6 C 0.000000 7 H 4.928590 0.000000 8 H 2.182955 5.562760 0.000000 9 H 3.442407 3.717648 2.492139 0.000000 10 C 4.222449 1.080783 4.574802 2.639978 0.000000 11 C 3.673193 2.715698 5.301375 4.657126 2.942647 12 H 2.130849 4.934516 4.305078 5.012142 4.659205 13 H 1.088278 6.011560 2.458102 4.305942 5.308548 14 H 4.038755 3.740976 5.930262 5.611125 4.023604 15 S 5.179399 2.787392 5.802708 4.340454 2.785765 16 O 4.797044 3.110448 5.932797 4.930408 3.273321 17 O 6.412216 2.985054 6.819249 4.972220 3.204199 18 H 4.603622 2.104779 6.005986 4.931436 2.707497 19 H 4.882065 1.795384 4.767055 2.440419 1.080674 11 12 13 14 15 11 C 0.000000 12 H 2.632644 0.000000 13 H 4.570553 2.494711 0.000000 14 H 1.081372 2.428094 4.758227 0.000000 15 S 3.521236 5.191131 6.133655 4.273583 0.000000 16 O 2.663470 4.282230 5.678553 3.152392 1.415316 17 O 4.499599 6.473780 7.410060 5.296008 1.413715 18 H 1.080896 3.713536 5.562082 1.799275 3.233777 19 H 4.023089 5.614770 5.940402 5.103817 3.203798 16 17 18 19 16 O 0.000000 17 O 2.598027 0.000000 18 H 2.549885 3.922498 0.000000 19 H 4.032407 3.284143 3.731138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926220 0.6343754 0.5613650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7615502267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104587193014E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.49D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107719 -0.000097787 -0.000288198 2 6 0.000009330 0.000045816 0.000008892 3 6 0.000362773 0.000141754 0.000380205 4 6 0.000573086 0.000104346 0.000436098 5 6 0.000549082 -0.000068751 0.000290162 6 6 0.000171995 -0.000140560 -0.000091866 7 1 0.000051288 0.000034503 0.000060230 8 1 -0.000040793 -0.000007357 -0.000050013 9 1 -0.000015417 0.000009482 -0.000005531 10 6 0.000521122 0.000273628 0.000746936 11 6 0.000854940 0.000200132 0.000721620 12 1 0.000067236 -0.000014106 0.000040627 13 1 0.000007273 -0.000021684 -0.000020499 14 1 0.000094199 0.000006486 0.000085986 15 16 -0.001799006 0.000146123 -0.001346159 16 8 -0.001375045 0.000195526 -0.000884179 17 8 -0.000031832 -0.000859678 -0.000223039 18 1 0.000069815 0.000025288 0.000062150 19 1 0.000037673 0.000026838 0.000076581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799006 RMS 0.000462639 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005638678 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 4.57907 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752971 -1.159852 -0.485885 2 6 0 1.624567 -1.554033 0.136273 3 6 0 0.690581 -0.591920 0.744693 4 6 0 1.028820 0.849256 0.621930 5 6 0 2.273143 1.193827 -0.084204 6 6 0 3.086230 0.253840 -0.603924 7 1 0 -1.106465 -0.391627 1.904048 8 1 0 3.450314 -1.875156 -0.920671 9 1 0 1.364581 -2.608199 0.229717 10 6 0 -0.422150 -1.029888 1.363444 11 6 0 0.236316 1.825902 1.098725 12 1 0 2.503371 2.256659 -0.168823 13 1 0 4.006779 0.510369 -1.124660 14 1 0 0.455965 2.878017 0.980226 15 16 0 -2.088469 -0.142397 -0.714446 16 8 0 -1.633531 1.196877 -0.737578 17 8 0 -3.233125 -0.774345 -0.178036 18 1 0 -0.695133 1.651226 1.618517 19 1 0 -0.683465 -2.075230 1.445471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467857 1.472469 0.000000 4 C 2.869923 2.523206 1.485417 0.000000 5 C 2.435444 2.831960 2.525958 1.471630 0.000000 6 C 1.457230 2.439827 2.876318 2.467827 1.347143 7 H 4.604041 3.454670 2.147928 2.782635 4.229487 8 H 1.089489 2.133917 3.469330 3.957987 3.391764 9 H 2.130122 1.089766 2.187432 3.495791 3.921662 10 C 3.676724 2.443302 1.346418 2.487235 3.782222 11 C 4.214175 3.778560 2.485470 1.345078 2.438750 12 H 3.440258 3.922595 3.497874 2.186407 1.090769 13 H 2.183966 3.395091 3.963166 3.468956 2.134281 14 H 4.871355 4.660574 3.485826 2.138320 2.696598 15 S 4.952473 4.062397 3.170847 3.533662 4.605036 16 O 4.985872 4.352737 3.286094 3.009521 3.960935 17 O 6.006390 4.929895 4.034870 4.630356 5.848204 18 H 4.921390 4.225131 2.777674 2.146708 3.452410 19 H 4.046868 2.704192 2.139931 3.487515 4.665638 6 7 8 9 10 6 C 0.000000 7 H 4.928005 0.000000 8 H 2.183005 5.562744 0.000000 9 H 3.442426 3.717881 2.492193 0.000000 10 C 4.222229 1.080701 4.574673 2.639851 0.000000 11 C 3.673200 2.714598 5.301469 4.657189 2.942651 12 H 2.130803 4.933673 4.305098 5.012237 4.659175 13 H 1.088294 6.010984 2.458047 4.305928 5.308339 14 H 4.039075 3.739681 5.930614 5.611365 4.023638 15 S 5.191023 2.807660 5.807159 4.346858 2.807469 16 O 4.814906 3.127192 5.942759 4.939933 3.292448 17 O 6.416602 3.000705 6.814076 4.966707 3.216059 18 H 4.603328 2.103324 6.005628 4.930911 2.707019 19 H 4.882129 1.795478 4.767262 2.440616 1.080627 11 12 13 14 15 11 C 0.000000 12 H 2.632826 0.000000 13 H 4.570608 2.494671 0.000000 14 H 1.081311 2.428636 4.758632 0.000000 15 S 3.544914 5.209431 6.143812 4.297553 0.000000 16 O 2.695182 4.308199 5.695105 3.184820 1.414624 17 O 4.519781 6.488024 7.413689 5.318901 1.413269 18 H 1.080876 3.713700 5.561883 1.799294 3.255946 19 H 4.023067 5.614903 5.940478 5.103863 3.221043 16 17 18 19 16 O 0.000000 17 O 2.599520 0.000000 18 H 2.576472 3.943653 0.000000 19 H 4.046605 3.290721 3.730490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7821479 0.6309142 0.5592968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3955082040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106795956125E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099686 -0.000091590 -0.000258041 2 6 0.000001443 0.000045536 0.000004740 3 6 0.000333788 0.000135794 0.000344555 4 6 0.000536136 0.000098664 0.000401139 5 6 0.000516055 -0.000067787 0.000266900 6 6 0.000166365 -0.000134571 -0.000074615 7 1 0.000047895 0.000032372 0.000056213 8 1 -0.000038196 -0.000006558 -0.000044603 9 1 -0.000015508 0.000009592 -0.000005723 10 6 0.000469626 0.000262559 0.000666215 11 6 0.000798561 0.000187767 0.000657828 12 1 0.000063114 -0.000014087 0.000037244 13 1 0.000007725 -0.000020766 -0.000017369 14 1 0.000087267 0.000006327 0.000076590 15 16 -0.001658475 0.000120617 -0.001231921 16 8 -0.001304921 0.000188060 -0.000795218 17 8 -0.000010239 -0.000801790 -0.000210027 18 1 0.000066465 0.000024144 0.000059118 19 1 0.000032585 0.000025718 0.000066976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658475 RMS 0.000427385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005855042 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 4.84846 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751492 -1.161317 -0.489721 2 6 0 1.624567 -1.553443 0.136272 3 6 0 0.695387 -0.589842 0.749920 4 6 0 1.036825 0.850879 0.627992 5 6 0 2.280858 1.192985 -0.080141 6 6 0 3.088976 0.251685 -0.605090 7 1 0 -1.098343 -0.385554 1.912855 8 1 0 3.444717 -1.877642 -0.929324 9 1 0 1.361771 -2.607026 0.228530 10 6 0 -0.415096 -1.025880 1.373483 11 6 0 0.248476 1.828708 1.108702 12 1 0 2.514708 2.255219 -0.162140 13 1 0 4.008805 0.506493 -1.127971 14 1 0 0.471692 2.880407 0.993740 15 16 0 -2.097572 -0.141554 -0.721487 16 8 0 -1.648461 1.198983 -0.746463 17 8 0 -3.233661 -0.783781 -0.180186 18 1 0 -0.683381 1.655306 1.628157 19 1 0 -0.678032 -2.070658 1.456954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347438 0.000000 3 C 2.467967 1.472571 0.000000 4 C 2.870243 2.523488 1.485640 0.000000 5 C 2.435567 2.832034 2.526102 1.471769 0.000000 6 C 1.457319 2.439794 2.876367 2.467964 1.347098 7 H 4.603847 3.454627 2.147468 2.781831 4.228808 8 H 1.089465 2.133904 3.469453 3.958283 3.391818 9 H 2.130091 1.089776 2.187452 3.496036 3.921745 10 C 3.676568 2.443203 1.346154 2.487178 3.782136 11 C 4.214296 3.778650 2.485526 1.344889 2.438866 12 H 3.440362 3.922665 3.498021 2.186462 1.090756 13 H 2.183984 3.395031 3.963227 3.469102 2.134249 14 H 4.871722 4.660836 3.485989 2.138254 2.696979 15 S 4.960549 4.072284 3.188513 3.553936 4.622009 16 O 4.999652 4.366668 3.306461 3.036621 3.985420 17 O 6.005031 4.928986 4.042292 4.643524 5.858970 18 H 4.921090 4.224739 2.777227 2.146286 3.452352 19 H 4.046984 2.704380 2.139858 3.487591 4.665732 6 7 8 9 10 6 C 0.000000 7 H 4.927449 0.000000 8 H 2.183051 5.562706 0.000000 9 H 3.442439 3.718071 2.492246 0.000000 10 C 4.222019 1.080632 4.574557 2.639734 0.000000 11 C 3.673217 2.713584 5.301560 4.657238 2.942636 12 H 2.130760 4.932891 4.305116 5.012316 4.659130 13 H 1.088310 6.010435 2.457999 4.305913 5.308139 14 H 4.039383 3.738486 5.930943 5.611569 4.023639 15 S 5.202736 2.828029 5.811554 4.352946 2.828720 16 O 4.833288 3.144099 5.953110 4.949527 3.311401 17 O 6.420939 3.016453 6.808705 4.960773 3.227508 18 H 4.603067 2.101988 6.005300 4.930424 2.706583 19 H 4.882176 1.795574 4.767455 2.440801 1.080585 11 12 13 14 15 11 C 0.000000 12 H 2.633013 0.000000 13 H 4.570671 2.494633 0.000000 14 H 1.081255 2.429163 4.759022 0.000000 15 S 3.568678 5.227859 6.154107 4.321500 0.000000 16 O 2.727006 4.334633 5.712246 3.217226 1.413989 17 O 4.540000 6.502275 7.417304 5.341723 1.412855 18 H 1.080861 3.713870 5.561710 1.799319 3.278638 19 H 4.023028 5.615003 5.940537 5.103869 3.237614 16 17 18 19 16 O 0.000000 17 O 2.600938 0.000000 18 H 2.603542 3.965246 0.000000 19 H 4.060460 3.296592 3.729899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7719204 0.6274777 0.5572113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0330253117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108839189294E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091500 -0.000085767 -0.000230020 2 6 -0.000005256 0.000044877 0.000001287 3 6 0.000306806 0.000129567 0.000312152 4 6 0.000500895 0.000093275 0.000368856 5 6 0.000483549 -0.000066392 0.000244136 6 6 0.000160433 -0.000128762 -0.000059879 7 1 0.000044830 0.000030287 0.000052437 8 1 -0.000035563 -0.000005876 -0.000039615 9 1 -0.000015471 0.000009667 -0.000005867 10 6 0.000424609 0.000250858 0.000596434 11 6 0.000747362 0.000175623 0.000602617 12 1 0.000059022 -0.000013911 0.000033870 13 1 0.000008029 -0.000019867 -0.000014673 14 1 0.000081115 0.000006008 0.000068714 15 16 -0.001531800 0.000100197 -0.001130637 16 8 -0.001238333 0.000180139 -0.000717200 17 8 0.000009619 -0.000747467 -0.000197643 18 1 0.000063354 0.000022941 0.000056187 19 1 0.000028302 0.000024603 0.000058844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531800 RMS 0.000395616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006103102 at pt 95 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 5.11784 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.750032 -1.162802 -0.493408 2 6 0 1.624466 -1.552817 0.136221 3 6 0 0.700157 -0.587699 0.755034 4 6 0 1.044907 0.852510 0.633998 5 6 0 2.288642 1.192097 -0.076131 6 6 0 3.091830 0.249458 -0.606119 7 1 0 -1.090147 -0.379432 1.921748 8 1 0 3.439146 -1.880175 -0.937683 9 1 0 1.358758 -2.605788 0.227229 10 6 0 -0.408212 -1.021758 1.383212 11 6 0 0.260744 1.831560 1.118592 12 1 0 2.526138 2.253701 -0.155595 13 1 0 4.011007 0.502501 -1.131033 14 1 0 0.487470 2.882805 1.006891 15 16 0 -2.106632 -0.140767 -0.728486 16 8 0 -1.663733 1.201188 -0.755126 17 8 0 -3.234011 -0.793312 -0.182343 18 1 0 -0.671307 1.659518 1.638126 19 1 0 -0.672926 -2.065953 1.467873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347383 0.000000 3 C 2.468064 1.472661 0.000000 4 C 2.870536 2.523741 1.485834 0.000000 5 C 2.435682 2.832097 2.526221 1.471897 0.000000 6 C 1.457398 2.439759 2.876400 2.468088 1.347059 7 H 4.603653 3.454572 2.147041 2.781086 4.228172 8 H 1.089442 2.133892 3.469560 3.958551 3.391870 9 H 2.130063 1.089785 2.187468 3.496253 3.921816 10 C 3.676425 2.443111 1.345918 2.487118 3.782044 11 C 4.214415 3.778730 2.485572 1.344723 2.438984 12 H 3.440456 3.922722 3.498143 2.186513 1.090744 13 H 2.184000 3.394973 3.963270 3.469235 2.134221 14 H 4.872065 4.661070 3.486125 2.138196 2.697342 15 S 4.968601 4.081997 3.206032 3.574235 4.639022 16 O 5.013807 4.380788 3.326962 3.063980 4.010285 17 O 6.003503 4.927792 4.049522 4.656638 5.869653 18 H 4.920821 4.224380 2.776823 2.145909 3.452312 19 H 4.047091 2.704555 2.139797 3.487653 4.665803 6 7 8 9 10 6 C 0.000000 7 H 4.926922 0.000000 8 H 2.183094 5.562650 0.000000 9 H 3.442447 3.718224 2.492298 0.000000 10 C 4.221816 1.080573 4.574451 2.639627 0.000000 11 C 3.673244 2.712647 5.301649 4.657276 2.942609 12 H 2.130720 4.932166 4.305133 5.012381 4.659074 13 H 1.088324 6.009913 2.457957 4.305898 5.307946 14 H 4.039680 3.737383 5.931251 5.611744 4.023615 15 S 5.214524 2.848498 5.815923 4.358744 2.849568 16 O 4.852152 3.161174 5.963850 4.959188 3.330212 17 O 6.425203 3.032268 6.803149 4.954427 3.238563 18 H 4.602837 2.100759 6.005001 4.929972 2.706185 19 H 4.882209 1.795669 4.767636 2.440975 1.080548 11 12 13 14 15 11 C 0.000000 12 H 2.633204 0.000000 13 H 4.570741 2.494597 0.000000 14 H 1.081202 2.429674 4.759399 0.000000 15 S 3.592525 5.246355 6.164522 4.345444 0.000000 16 O 2.758949 4.361450 5.729934 3.249648 1.413405 17 O 4.560230 6.516465 7.420878 5.364469 1.412470 18 H 1.080848 3.714046 5.561563 1.799348 3.301823 19 H 4.022977 5.615075 5.940580 5.103844 3.253589 16 17 18 19 16 O 0.000000 17 O 2.602284 0.000000 18 H 2.631089 3.987221 0.000000 19 H 4.074019 3.301815 3.729359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7619253 0.6240681 0.5551121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6742111189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110732908716E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083591 -0.000080311 -0.000204499 2 6 -0.000010622 0.000043888 -0.000001136 3 6 0.000282075 0.000123117 0.000283245 4 6 0.000467551 0.000088055 0.000339392 5 6 0.000451941 -0.000064700 0.000222386 6 6 0.000153992 -0.000123080 -0.000047715 7 1 0.000042057 0.000028253 0.000048912 8 1 -0.000032999 -0.000005285 -0.000035103 9 1 -0.000015280 0.000009699 -0.000005894 10 6 0.000385287 0.000238737 0.000536206 11 6 0.000700286 0.000163650 0.000554207 12 1 0.000055031 -0.000013613 0.000030619 13 1 0.000008157 -0.000018978 -0.000012410 14 1 0.000075556 0.000005580 0.000062010 15 16 -0.001417674 0.000084267 -0.001041073 16 8 -0.001174834 0.000171969 -0.000648364 17 8 0.000027942 -0.000696427 -0.000186058 18 1 0.000060417 0.000021685 0.000053309 19 1 0.000024707 0.000023494 0.000051964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417674 RMS 0.000366928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006385009 at pt 95 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 5.38723 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.748597 -1.164305 -0.496938 2 6 0 1.624275 -1.552159 0.136133 3 6 0 0.704887 -0.585501 0.760041 4 6 0 1.053045 0.854142 0.639942 5 6 0 2.296467 1.191165 -0.072195 6 6 0 3.094776 0.247168 -0.607028 7 1 0 -1.081884 -0.373278 1.930723 8 1 0 3.433622 -1.882747 -0.945734 9 1 0 1.355566 -2.604490 0.225837 10 6 0 -0.401482 -1.017542 1.392665 11 6 0 0.273112 1.834443 1.128412 12 1 0 2.537613 2.252113 -0.149228 13 1 0 4.013359 0.498406 -1.133874 14 1 0 0.503298 2.885202 1.019729 15 16 0 -2.115650 -0.140023 -0.735455 16 8 0 -1.679321 1.203488 -0.763575 17 8 0 -3.234164 -0.802921 -0.184501 18 1 0 -0.658937 1.663834 1.648403 19 1 0 -0.668112 -2.061137 1.478293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468149 1.472741 0.000000 4 C 2.870805 2.523968 1.486005 0.000000 5 C 2.435789 2.832150 2.526319 1.472013 0.000000 6 C 1.457469 2.439721 2.876419 2.468201 1.347024 7 H 4.603460 3.454506 2.146645 2.780396 4.227579 8 H 1.089420 2.133883 3.469655 3.958797 3.391920 9 H 2.130040 1.089794 2.187481 3.496447 3.921876 10 C 3.676293 2.443027 1.345706 2.487055 3.781948 11 C 4.214532 3.778801 2.485610 1.344577 2.439104 12 H 3.440542 3.922767 3.498243 2.186562 1.090732 13 H 2.184014 3.394916 3.963301 3.469356 2.134196 14 H 4.872387 4.661278 3.486238 2.138145 2.697687 15 S 4.976639 4.091556 3.223412 3.594539 4.656044 16 O 5.028319 4.395089 3.347586 3.091557 4.035474 17 O 6.001803 4.926316 4.056544 4.669660 5.880210 18 H 4.920583 4.224054 2.776456 2.145571 3.452287 19 H 4.047190 2.704716 2.139746 3.487702 4.665856 6 7 8 9 10 6 C 0.000000 7 H 4.926421 0.000000 8 H 2.183134 5.562580 0.000000 9 H 3.442451 3.718347 2.492349 0.000000 10 C 4.221621 1.080523 4.574353 2.639528 0.000000 11 C 3.673279 2.711780 5.301736 4.657303 2.942571 12 H 2.130684 4.931494 4.305150 5.012434 4.659008 13 H 1.088339 6.009416 2.457921 4.305884 5.307760 14 H 4.039966 3.736363 5.931541 5.611893 4.023570 15 S 5.226370 2.869074 5.820285 4.364289 2.870071 16 O 4.871453 3.178422 5.974965 4.968921 3.348913 17 O 6.429362 3.048127 6.797415 4.947691 3.249246 18 H 4.602637 2.099622 6.004732 4.929554 2.705820 19 H 4.882229 1.795764 4.767803 2.441138 1.080515 11 12 13 14 15 11 C 0.000000 12 H 2.633396 0.000000 13 H 4.570818 2.494562 0.000000 14 H 1.081153 2.430165 4.759762 0.000000 15 S 3.616449 5.264867 6.175036 4.369387 0.000000 16 O 2.791006 4.388572 5.748118 3.282097 1.412867 17 O 4.580438 6.530535 7.424375 5.387118 1.412111 18 H 1.080839 3.714227 5.561441 1.799378 3.325462 19 H 4.022917 5.615124 5.940609 5.103798 3.269056 16 17 18 19 16 O 0.000000 17 O 2.603563 0.000000 18 H 2.659087 4.009515 0.000000 19 H 4.087333 3.306451 3.728864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7521461 0.6206877 0.5530028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3191549121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000485 0.000131 0.000399 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112491056929E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076244 -0.000075218 -0.000181596 2 6 -0.000014599 0.000042602 -0.000002409 3 6 0.000259652 0.000116468 0.000257854 4 6 0.000436151 0.000082927 0.000312684 5 6 0.000421512 -0.000062835 0.000201972 6 6 0.000146925 -0.000117457 -0.000038026 7 1 0.000039547 0.000026270 0.000045641 8 1 -0.000030569 -0.000004760 -0.000031076 9 1 -0.000014930 0.000009678 -0.000005773 10 6 0.000350983 0.000226330 0.000484326 11 6 0.000656473 0.000151855 0.000511106 12 1 0.000051185 -0.000013228 0.000027560 13 1 0.000008103 -0.000018092 -0.000010560 14 1 0.000070453 0.000005089 0.000056200 15 16 -0.001314773 0.000072239 -0.000962000 16 8 -0.001114048 0.000163713 -0.000587102 17 8 0.000044885 -0.000648359 -0.000175397 18 1 0.000057591 0.000020386 0.000050437 19 1 0.000021704 0.000022392 0.000046158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314773 RMS 0.000340936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006711070 at pt 95 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 5.65662 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.747189 -1.165825 -0.500311 2 6 0 1.624006 -1.551476 0.136023 3 6 0 0.709579 -0.583262 0.764955 4 6 0 1.061225 0.855768 0.645826 5 6 0 2.304308 1.190192 -0.068347 6 6 0 3.097793 0.244820 -0.607833 7 1 0 -1.073556 -0.367108 1.939781 8 1 0 3.428152 -1.885352 -0.953478 9 1 0 1.352225 -2.603140 0.224385 10 6 0 -0.394883 -1.013255 1.401883 11 6 0 0.285562 1.837341 1.138170 12 1 0 2.549091 2.250459 -0.143064 13 1 0 4.015829 0.494218 -1.136530 14 1 0 0.519162 2.887586 1.032288 15 16 0 -2.124630 -0.139305 -0.742413 16 8 0 -1.695198 1.205878 -0.771813 17 8 0 -3.234105 -0.812593 -0.186660 18 1 0 -0.646304 1.668224 1.658959 19 1 0 -0.663549 -2.056233 1.488285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347289 0.000000 3 C 2.468225 1.472811 0.000000 4 C 2.871053 2.524172 1.486154 0.000000 5 C 2.435889 2.832194 2.526399 1.472119 0.000000 6 C 1.457533 2.439682 2.876427 2.468304 1.346994 7 H 4.603271 3.454434 2.146279 2.779755 4.227024 8 H 1.089398 2.133876 3.469739 3.959022 3.391969 9 H 2.130020 1.089803 2.187491 3.496618 3.921928 10 C 3.676172 2.442948 1.345514 2.486990 3.781849 11 C 4.214646 3.778864 2.485639 1.344449 2.439225 12 H 3.440620 3.922803 3.498325 2.186608 1.090719 13 H 2.184025 3.394860 3.963319 3.469466 2.134174 14 H 4.872690 4.661463 3.486332 2.138099 2.698015 15 S 4.984674 4.100994 3.240678 3.614838 4.673052 16 O 5.043163 4.409567 3.368327 3.119318 4.060930 17 O 5.999920 4.924563 4.063350 4.682556 5.890600 18 H 4.920374 4.223755 2.776121 2.145269 3.452276 19 H 4.047280 2.704866 2.139704 3.487741 4.665893 6 7 8 9 10 6 C 0.000000 7 H 4.925947 0.000000 8 H 2.183171 5.562499 0.000000 9 H 3.442451 3.718446 2.492399 0.000000 10 C 4.221432 1.080481 4.574262 2.639436 0.000000 11 C 3.673322 2.710974 5.301821 4.657322 2.942524 12 H 2.130651 4.930870 4.305166 5.012478 4.658935 13 H 1.088352 6.008945 2.457890 4.305869 5.307579 14 H 4.040241 3.735415 5.931814 5.612020 4.023510 15 S 5.238259 2.889778 5.824656 4.369634 2.890297 16 O 4.891143 3.195852 5.986436 4.978736 3.367540 17 O 6.433385 3.064014 6.791502 4.940592 3.259589 18 H 4.602465 2.098566 6.004491 4.929165 2.705481 19 H 4.882238 1.795856 4.767958 2.441290 1.080486 11 12 13 14 15 11 C 0.000000 12 H 2.633589 0.000000 13 H 4.570901 2.494529 0.000000 14 H 1.081107 2.430637 4.760111 0.000000 15 S 3.640432 5.283357 6.185622 4.393321 0.000000 16 O 2.823153 4.415933 5.766741 3.314561 1.412372 17 O 4.600585 6.544429 7.427756 5.409637 1.411777 18 H 1.080831 3.714409 5.561343 1.799409 3.349507 19 H 4.022849 5.615154 5.940626 5.103732 3.284111 16 17 18 19 16 O 0.000000 17 O 2.604777 0.000000 18 H 2.687489 4.032056 0.000000 19 H 4.100453 3.310565 3.728405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7425640 0.6173377 0.5508870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9679171930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000487 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114125684683E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069615 -0.000070471 -0.000161274 2 6 -0.000017233 0.000041046 -0.000002545 3 6 0.000239502 0.000109646 0.000235823 4 6 0.000406647 0.000077819 0.000288528 5 6 0.000392408 -0.000060892 0.000183036 6 6 0.000139239 -0.000111848 -0.000030581 7 1 0.000037273 0.000024343 0.000042632 8 1 -0.000028318 -0.000004279 -0.000027516 9 1 -0.000014431 0.000009594 -0.000005498 10 6 0.000321114 0.000213715 0.000439741 11 6 0.000615234 0.000140297 0.000472108 12 1 0.000047513 -0.000012789 0.000024732 13 1 0.000007871 -0.000017206 -0.000009083 14 1 0.000065699 0.000004567 0.000051071 15 16 -0.001221880 0.000063497 -0.000892211 16 8 -0.001055663 0.000155554 -0.000532007 17 8 0.000060597 -0.000602948 -0.000165765 18 1 0.000054828 0.000019066 0.000047537 19 1 0.000019213 0.000021287 0.000041271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221880 RMS 0.000317292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007091946 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 5.92601 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.745809 -1.167360 -0.503534 2 6 0 1.623677 -1.550774 0.135914 3 6 0 0.714240 -0.580995 0.769796 4 6 0 1.069434 0.857380 0.651650 5 6 0 2.312142 1.189179 -0.064596 6 6 0 3.100858 0.242420 -0.608560 7 1 0 -1.065162 -0.360940 1.948932 8 1 0 3.422742 -1.887983 -0.960928 9 1 0 1.348769 -2.601748 0.222913 10 6 0 -0.388390 -1.008917 1.410910 11 6 0 0.298073 1.840240 1.147863 12 1 0 2.560539 2.248745 -0.137118 13 1 0 4.018383 0.489953 -1.139046 14 1 0 0.535041 2.889944 1.044583 15 16 0 -2.133578 -0.138598 -0.749378 16 8 0 -1.711338 1.208356 -0.779839 17 8 0 -3.233823 -0.822313 -0.188820 18 1 0 -0.633449 1.672661 1.669749 19 1 0 -0.659194 -2.051266 1.497921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468292 1.472873 0.000000 4 C 2.871282 2.524356 1.486285 0.000000 5 C 2.435983 2.832231 2.526463 1.472217 0.000000 6 C 1.457591 2.439641 2.876425 2.468398 1.346968 7 H 4.603085 3.454358 2.145939 2.779161 4.226504 8 H 1.089378 2.133871 3.469813 3.959228 3.392015 9 H 2.130003 1.089811 2.187499 3.496771 3.921973 10 C 3.676058 2.442875 1.345339 2.486924 3.781748 11 C 4.214757 3.778920 2.485660 1.344335 2.439346 12 H 3.440693 3.922831 3.498392 2.186652 1.090707 13 H 2.184035 3.394806 3.963328 3.469567 2.134155 14 H 4.872975 4.661629 3.486408 2.138057 2.698327 15 S 4.992715 4.110346 3.257863 3.635125 4.690026 16 O 5.058313 4.424220 3.389184 3.147227 4.086604 17 O 5.997841 4.922542 4.069936 4.695294 5.900785 18 H 4.920190 4.223482 2.775814 2.144999 3.452277 19 H 4.047364 2.705005 2.139668 3.487771 4.665916 6 7 8 9 10 6 C 0.000000 7 H 4.925497 0.000000 8 H 2.183206 5.562411 0.000000 9 H 3.442449 3.718524 2.492449 0.000000 10 C 4.221251 1.080445 4.574177 2.639350 0.000000 11 C 3.673370 2.710223 5.301905 4.657333 2.942468 12 H 2.130620 4.930290 4.305180 5.012514 4.658856 13 H 1.088366 6.008498 2.457864 4.305854 5.307404 14 H 4.040505 3.734533 5.932072 5.612128 4.023436 15 S 5.250173 2.910640 5.829047 4.374837 2.910323 16 O 4.911170 3.213475 5.998240 4.988653 3.386129 17 O 6.437237 3.079925 6.785401 4.933160 3.269625 18 H 4.602318 2.097582 6.004276 4.928802 2.705164 19 H 4.882238 1.795946 4.768102 2.441432 1.080461 11 12 13 14 15 11 C 0.000000 12 H 2.633781 0.000000 13 H 4.570988 2.494498 0.000000 14 H 1.081064 2.431089 4.760448 0.000000 15 S 3.664457 5.301793 6.196252 4.417227 0.000000 16 O 2.855353 4.443471 5.785744 3.347009 1.411914 17 O 4.620628 6.558103 7.430980 5.431987 1.411465 18 H 1.080825 3.714593 5.561265 1.799439 3.373903 19 H 4.022774 5.615169 5.940632 5.103652 3.298857 16 17 18 19 16 O 0.000000 17 O 2.605933 0.000000 18 H 2.716230 4.054765 0.000000 19 H 4.113433 3.314232 3.727977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7331587 0.6140192 0.5487679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6205254648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000488 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115647187490E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063734 -0.000066043 -0.000143377 2 6 -0.000018651 0.000039245 -0.000001660 3 6 0.000221479 0.000102668 0.000216860 4 6 0.000378950 0.000072692 0.000266646 5 6 0.000364705 -0.000058937 0.000165594 6 6 0.000131013 -0.000106250 -0.000025070 7 1 0.000035218 0.000022474 0.000039896 8 1 -0.000026262 -0.000003829 -0.000024384 9 1 -0.000013801 0.000009442 -0.000005082 10 6 0.000295210 0.000200962 0.000401563 11 6 0.000576039 0.000129048 0.000436245 12 1 0.000044026 -0.000012322 0.000022145 13 1 0.000007485 -0.000016316 -0.000007925 14 1 0.000061217 0.000004041 0.000046464 15 16 -0.001137865 0.000057558 -0.000830577 16 8 -0.000999461 0.000147601 -0.000481893 17 8 0.000075172 -0.000559950 -0.000157219 18 1 0.000052091 0.000017744 0.000044596 19 1 0.000017169 0.000020173 0.000037176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137865 RMS 0.000295692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007546994 at pt 95 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 6.19540 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.744452 -1.168910 -0.506616 2 6 0 1.623304 -1.550061 0.135826 3 6 0 0.718878 -0.578714 0.774588 4 6 0 1.077658 0.858969 0.657420 5 6 0 2.319951 1.188126 -0.060947 6 6 0 3.103950 0.239975 -0.609230 7 1 0 -1.056691 -0.354793 1.958191 8 1 0 3.417387 -1.890635 -0.968104 9 1 0 1.345234 -2.600323 0.221461 10 6 0 -0.381975 -1.004552 1.419798 11 6 0 0.310620 1.843123 1.157480 12 1 0 2.571928 2.246975 -0.131395 13 1 0 4.020985 0.485621 -1.141464 14 1 0 0.550903 2.892266 1.056615 15 16 0 -2.142502 -0.137883 -0.756373 16 8 0 -1.727715 1.210922 -0.787644 17 8 0 -3.233305 -0.832068 -0.190984 18 1 0 -0.620418 1.677118 1.680722 19 1 0 -0.654998 -2.046258 1.507279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347212 0.000000 3 C 2.468352 1.472928 0.000000 4 C 2.871493 2.524522 1.486400 0.000000 5 C 2.436071 2.832262 2.526516 1.472307 0.000000 6 C 1.457643 2.439600 2.876417 2.468484 1.346944 7 H 4.602906 3.454280 2.145624 2.778609 4.226018 8 H 1.089358 2.133867 3.469880 3.959417 3.392060 9 H 2.129989 1.089820 2.187504 3.496907 3.922012 10 C 3.675952 2.442807 1.345180 2.486857 3.781646 11 C 4.214866 3.778969 2.485674 1.344235 2.439467 12 H 3.440759 3.922853 3.498445 2.186694 1.090695 13 H 2.184042 3.394753 3.963329 3.469660 2.134138 14 H 4.873243 4.661777 3.486468 2.138019 2.698623 15 S 5.000771 4.119655 3.275007 3.655401 4.706953 16 O 5.073741 4.439049 3.410159 3.175248 4.112446 17 O 5.995554 4.920261 4.076306 4.707844 5.910732 18 H 4.920027 4.223230 2.775531 2.144756 3.452288 19 H 4.047440 2.705135 2.139639 3.487793 4.665929 6 7 8 9 10 6 C 0.000000 7 H 4.925072 0.000000 8 H 2.183239 5.562319 0.000000 9 H 3.442444 3.718586 2.492497 0.000000 10 C 4.221075 1.080415 4.574098 2.639270 0.000000 11 C 3.673424 2.709522 5.301986 4.657335 2.942405 12 H 2.130592 4.929750 4.305195 5.012543 4.658773 13 H 1.088379 6.008074 2.457840 4.305840 5.307234 14 H 4.040759 3.733710 5.932315 5.612217 4.023351 15 S 5.262099 2.931705 5.833467 4.379963 2.930237 16 O 4.931486 3.231308 6.010350 4.998690 3.404723 17 O 6.440885 3.095868 6.779099 4.925430 3.279398 18 H 4.602192 2.096661 6.004083 4.928462 2.704865 19 H 4.882229 1.796033 4.768234 2.441566 1.080438 11 12 13 14 15 11 C 0.000000 12 H 2.633972 0.000000 13 H 4.571079 2.494469 0.000000 14 H 1.081024 2.431524 4.760773 0.000000 15 S 3.688499 5.320149 6.206901 4.441076 0.000000 16 O 2.887559 4.471129 5.805066 3.379395 1.411489 17 O 4.640518 6.571513 7.434005 5.454118 1.411173 18 H 1.080819 3.714778 5.561206 1.799469 3.398588 19 H 4.022693 5.615171 5.940628 5.103560 3.313410 16 17 18 19 16 O 0.000000 17 O 2.607031 0.000000 18 H 2.745228 4.077558 0.000000 19 H 4.126333 3.317533 3.727574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7239094 0.6107329 0.5466486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2769733224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117064574006E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058571 -0.000061925 -0.000127662 2 6 -0.000019026 0.000037230 0.000000056 3 6 0.000205421 0.000095548 0.000200662 4 6 0.000352932 0.000067518 0.000246698 5 6 0.000338433 -0.000057028 0.000149616 6 6 0.000122387 -0.000100662 -0.000021161 7 1 0.000033365 0.000020657 0.000037424 8 1 -0.000024404 -0.000003397 -0.000021641 9 1 -0.000013068 0.000009221 -0.000004554 10 6 0.000272864 0.000188133 0.000369023 11 6 0.000538500 0.000118185 0.000402783 12 1 0.000040730 -0.000011840 0.000019797 13 1 0.000006976 -0.000015428 -0.000007032 14 1 0.000056953 0.000003537 0.000042255 15 16 -0.001061819 0.000053925 -0.000776028 16 8 -0.000945285 0.000139991 -0.000435807 17 8 0.000088741 -0.000519151 -0.000149816 18 1 0.000049348 0.000016435 0.000041614 19 1 0.000015523 0.000019049 0.000033772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061819 RMS 0.000275884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008080207 at pt 95 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 6.46479 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.743115 -1.170472 -0.509567 2 6 0 1.622905 -1.549344 0.135783 3 6 0 0.723506 -0.576435 0.779359 4 6 0 1.085887 0.860526 0.663138 5 6 0 2.327719 1.187034 -0.057402 6 6 0 3.107047 0.237490 -0.609866 7 1 0 -1.048129 -0.348689 1.967588 8 1 0 3.412084 -1.893302 -0.975031 9 1 0 1.341656 -2.598878 0.220071 10 6 0 -0.375604 -1.000182 1.428599 11 6 0 0.323172 1.845977 1.167003 12 1 0 2.583233 2.245151 -0.125896 13 1 0 4.023600 0.481236 -1.143827 14 1 0 0.566712 2.894542 1.068367 15 16 0 -2.151411 -0.137141 -0.763420 16 8 0 -1.744305 1.213579 -0.795215 17 8 0 -3.232537 -0.841844 -0.193161 18 1 0 -0.607260 1.681573 1.691814 19 1 0 -0.650907 -2.041236 1.516443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468406 1.472977 0.000000 4 C 2.871688 2.524672 1.486501 0.000000 5 C 2.436154 2.832287 2.526557 1.472389 0.000000 6 C 1.457691 2.439559 2.876402 2.468563 1.346924 7 H 4.602733 3.454201 2.145331 2.778096 4.225562 8 H 1.089339 2.133864 3.469939 3.959591 3.392103 9 H 2.129977 1.089828 2.187507 3.497027 3.922045 10 C 3.675853 2.442743 1.345034 2.486790 3.781543 11 C 4.214970 3.779011 2.485682 1.344146 2.439586 12 H 3.440820 3.922868 3.498487 2.186733 1.090683 13 H 2.184048 3.394701 3.963323 3.469746 2.134123 14 H 4.873495 4.661908 3.486516 2.137984 2.698905 15 S 5.008853 4.128965 3.292157 3.675665 4.723823 16 O 5.089424 4.454055 3.431257 3.203346 4.138411 17 O 5.993040 4.917731 4.082464 4.720180 5.920407 18 H 4.919883 4.222996 2.775268 2.144537 3.452307 19 H 4.047509 2.705254 2.139614 3.487809 4.665933 6 7 8 9 10 6 C 0.000000 7 H 4.924669 0.000000 8 H 2.183269 5.562224 0.000000 9 H 3.442438 3.718633 2.492544 0.000000 10 C 4.220904 1.080390 4.574022 2.639195 0.000000 11 C 3.673480 2.708867 5.302065 4.657330 2.942336 12 H 2.130566 4.929246 4.305208 5.012566 4.658686 13 H 1.088391 6.007671 2.457819 4.305826 5.307068 14 H 4.041003 3.732942 5.932544 5.612291 4.023258 15 S 5.274023 2.953031 5.837924 4.385079 2.950133 16 O 4.952043 3.249373 6.022739 5.008870 3.423365 17 O 6.444295 3.111861 6.772582 4.917435 3.288958 18 H 4.602085 2.095801 6.003909 4.928139 2.704581 19 H 4.882213 1.796116 4.768356 2.441690 1.080418 11 12 13 14 15 11 C 0.000000 12 H 2.634161 0.000000 13 H 4.571172 2.494441 0.000000 14 H 1.080986 2.431940 4.761084 0.000000 15 S 3.712527 5.338409 6.217545 4.464834 0.000000 16 O 2.919707 4.498857 5.824653 3.411653 1.411096 17 O 4.660204 6.584622 7.436789 5.475977 1.410898 18 H 1.080814 3.714961 5.561162 1.799497 3.423493 19 H 4.022607 5.615163 5.940616 5.103457 3.327892 16 17 18 19 16 O 0.000000 17 O 2.608077 0.000000 18 H 2.774384 4.100348 0.000000 19 H 4.139215 3.320558 3.727193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147948 0.6074790 0.5445315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9372265121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118385743740E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054045 -0.000058105 -0.000113883 2 6 -0.000018540 0.000035025 0.000002387 3 6 0.000191125 0.000088304 0.000186871 4 6 0.000328478 0.000062302 0.000228376 5 6 0.000313581 -0.000055191 0.000135000 6 6 0.000113538 -0.000095121 -0.000018490 7 1 0.000031717 0.000018898 0.000035229 8 1 -0.000022732 -0.000002978 -0.000019236 9 1 -0.000012258 0.000008935 -0.000003944 10 6 0.000253731 0.000175291 0.000341439 11 6 0.000502349 0.000107793 0.000371192 12 1 0.000037623 -0.000011359 0.000017675 13 1 0.000006377 -0.000014544 -0.000006347 14 1 0.000052865 0.000003072 0.000038358 15 16 -0.000992908 0.000052188 -0.000727614 16 8 -0.000893090 0.000132826 -0.000393018 17 8 0.000101376 -0.000480398 -0.000143571 18 1 0.000046591 0.000015153 0.000038610 19 1 0.000014223 0.000017910 0.000030966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992908 RMS 0.000257665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008705029 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 6.73418 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.741795 -1.172048 -0.512398 2 6 0 1.622498 -1.548633 0.135804 3 6 0 0.728138 -0.574171 0.784135 4 6 0 1.094109 0.862043 0.668804 5 6 0 2.335428 1.185903 -0.053964 6 6 0 3.110131 0.234969 -0.610488 7 1 0 -1.039453 -0.342651 1.977158 8 1 0 3.406825 -1.895978 -0.981735 9 1 0 1.338069 -2.597423 0.218778 10 6 0 -0.369240 -0.995832 1.437375 11 6 0 0.335697 1.848789 1.176405 12 1 0 2.594433 2.243275 -0.120619 13 1 0 4.026198 0.476810 -1.146169 14 1 0 0.582422 2.896762 1.079815 15 16 0 -2.160318 -0.136353 -0.770544 16 8 0 -1.761086 1.216329 -0.802530 17 8 0 -3.231506 -0.851632 -0.195360 18 1 0 -0.594029 1.686003 1.702958 19 1 0 -0.646864 -2.036227 1.525499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347148 0.000000 3 C 2.468455 1.473021 0.000000 4 C 2.871869 2.524806 1.486589 0.000000 5 C 2.436232 2.832308 2.526589 1.472465 0.000000 6 C 1.457734 2.439517 2.876382 2.468634 1.346906 7 H 4.602567 3.454122 2.145059 2.777618 4.225134 8 H 1.089320 2.133862 3.469992 3.959750 3.392144 9 H 2.129967 1.089837 2.187509 3.497134 3.922074 10 C 3.675759 2.442682 1.344901 2.486723 3.781440 11 C 4.215070 3.779046 2.485683 1.344067 2.439703 12 H 3.440877 3.922879 3.498520 2.186770 1.090671 13 H 2.184053 3.394650 3.963311 3.469824 2.134110 14 H 4.873730 4.662023 3.486551 2.137951 2.699172 15 S 5.016972 4.138321 3.309364 3.695918 4.740631 16 O 5.105336 4.469243 3.452482 3.231483 4.164457 17 O 5.990284 4.914961 4.088420 4.732273 5.929781 18 H 4.919754 4.222776 2.775022 2.144340 3.452332 19 H 4.047572 2.705365 2.139593 3.487819 4.665929 6 7 8 9 10 6 C 0.000000 7 H 4.924287 0.000000 8 H 2.183298 5.562128 0.000000 9 H 3.442431 3.718670 2.492591 0.000000 10 C 4.220739 1.080368 4.573951 2.639124 0.000000 11 C 3.673538 2.708256 5.302139 4.657317 2.942263 12 H 2.130542 4.928774 4.305220 5.012584 4.658596 13 H 1.088403 6.007288 2.457800 4.305813 5.306906 14 H 4.041235 3.732225 5.932757 5.612349 4.023158 15 S 5.285937 2.974688 5.842428 4.390254 2.970113 16 O 4.972796 3.267697 6.035385 5.019217 3.442102 17 O 6.447433 3.127938 6.765833 4.909207 3.298361 18 H 4.601992 2.095000 6.003749 4.927832 2.704312 19 H 4.882190 1.796196 4.768468 2.441807 1.080399 11 12 13 14 15 11 C 0.000000 12 H 2.634346 0.000000 13 H 4.571266 2.494414 0.000000 14 H 1.080949 2.432340 4.761383 0.000000 15 S 3.736508 5.356555 6.228165 4.488456 0.000000 16 O 2.951727 4.526606 5.844453 3.443705 1.410730 17 O 4.679632 6.597394 7.439292 5.497507 1.410640 18 H 1.080809 3.715142 5.561130 1.799523 3.448544 19 H 4.022517 5.615145 5.940595 5.103348 3.342436 16 17 18 19 16 O 0.000000 17 O 2.609072 0.000000 18 H 2.803585 4.123044 0.000000 19 H 4.152148 3.323402 3.726832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7057945 0.6042577 0.5424190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6012281887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000487 0.000124 0.000394 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119617753995E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050070 -0.000054576 -0.000101797 2 6 -0.000017373 0.000032657 0.000005143 3 6 0.000178389 0.000080975 0.000175151 4 6 0.000305481 0.000057047 0.000211426 5 6 0.000290137 -0.000053446 0.000121656 6 6 0.000104650 -0.000089670 -0.000016761 7 1 0.000030258 0.000017196 0.000033293 8 1 -0.000021230 -0.000002571 -0.000017122 9 1 -0.000011401 0.000008593 -0.000003282 10 6 0.000237528 0.000162505 0.000318223 11 6 0.000467423 0.000097930 0.000341092 12 1 0.000034700 -0.000010884 0.000015764 13 1 0.000005722 -0.000013672 -0.000005819 14 1 0.000048938 0.000002657 0.000034717 15 16 -0.000930481 0.000052020 -0.000684463 16 8 -0.000842887 0.000126159 -0.000353018 17 8 0.000113171 -0.000443594 -0.000138489 18 1 0.000043810 0.000013919 0.000035603 19 1 0.000013234 0.000016754 0.000028684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930481 RMS 0.000240880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009429233 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 7.00357 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740488 -1.173637 -0.515120 2 6 0 1.622099 -1.547938 0.135909 3 6 0 0.732787 -0.571939 0.788946 4 6 0 1.102310 0.863509 0.674418 5 6 0 2.343066 1.184730 -0.050634 6 6 0 3.113183 0.232417 -0.611112 7 1 0 -1.030633 -0.336705 1.986947 8 1 0 3.401605 -1.898659 -0.988243 9 1 0 1.334506 -2.595973 0.217616 10 6 0 -0.362842 -0.991527 1.446188 11 6 0 0.348157 1.851547 1.185652 12 1 0 2.605509 2.241350 -0.115561 13 1 0 4.028751 0.472353 -1.148522 14 1 0 0.597984 2.898918 1.090919 15 16 0 -2.169232 -0.135497 -0.777769 16 8 0 -1.778035 1.219180 -0.809566 17 8 0 -3.230199 -0.861422 -0.197594 18 1 0 -0.580784 1.690387 1.714078 19 1 0 -0.642805 -2.031259 1.534541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347120 0.000000 3 C 2.468499 1.473060 0.000000 4 C 2.872036 2.524926 1.486666 0.000000 5 C 2.436306 2.832326 2.526614 1.472535 0.000000 6 C 1.457774 2.439475 2.876358 2.468699 1.346891 7 H 4.602407 3.454044 2.144807 2.777174 4.224731 8 H 1.089302 2.133861 3.470039 3.959895 3.392183 9 H 2.129959 1.089845 2.187509 3.497227 3.922100 10 C 3.675670 2.442625 1.344777 2.486656 3.781337 11 C 4.215164 3.779072 2.485679 1.343996 2.439818 12 H 3.440930 3.922886 3.498544 2.186805 1.090659 13 H 2.184057 3.394601 3.963295 3.469895 2.134098 14 H 4.873950 4.662123 3.486576 2.137921 2.699425 15 S 5.025144 4.147769 3.326679 3.716161 4.757370 16 O 5.121457 4.484616 3.473842 3.259617 4.190542 17 O 5.987270 4.911957 4.094181 4.744094 5.938823 18 H 4.919634 4.222566 2.774790 2.144161 3.452362 19 H 4.047628 2.705468 2.139574 3.487824 4.665918 6 7 8 9 10 6 C 0.000000 7 H 4.923924 0.000000 8 H 2.183324 5.562031 0.000000 9 H 3.442422 3.718697 2.492636 0.000000 10 C 4.220578 1.080351 4.573883 2.639058 0.000000 11 C 3.673596 2.707689 5.302208 4.657296 2.942187 12 H 2.130519 4.928330 4.305231 5.012598 4.658504 13 H 1.088414 6.006922 2.457784 4.305800 5.306747 14 H 4.041455 3.731557 5.932955 5.612392 4.023054 15 S 5.297834 2.996756 5.846988 4.395556 2.990287 16 O 4.993706 3.286316 6.048266 5.029752 3.460986 17 O 6.450270 3.144143 6.758832 4.900775 3.307670 18 H 4.601911 2.094259 6.003600 4.927537 2.704058 19 H 4.882161 1.796273 4.768571 2.441915 1.080383 11 12 13 14 15 11 C 0.000000 12 H 2.634528 0.000000 13 H 4.571359 2.494390 0.000000 14 H 1.080914 2.432724 4.761668 0.000000 15 S 3.760401 5.374576 6.238745 4.511890 0.000000 16 O 2.983534 4.554331 5.864419 3.475461 1.410389 17 O 4.698744 6.609796 7.441477 5.518642 1.410397 18 H 1.080805 3.715320 5.561107 1.799547 3.473661 19 H 4.022425 5.615119 5.940567 5.103234 3.357182 16 17 18 19 16 O 0.000000 17 O 2.610018 0.000000 18 H 2.832706 4.145553 0.000000 19 H 4.165205 3.326172 3.726490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6968888 0.6010690 0.5403131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2689113230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000487 0.000121 0.000393 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120767058610E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046550 -0.000051334 -0.000091169 2 6 -0.000015693 0.000030166 0.000008141 3 6 0.000167035 0.000073587 0.000165210 4 6 0.000283855 0.000051772 0.000195610 5 6 0.000268076 -0.000051803 0.000109477 6 6 0.000095908 -0.000084364 -0.000015679 7 1 0.000028995 0.000015554 0.000031612 8 1 -0.000019880 -0.000002179 -0.000015264 9 1 -0.000010521 0.000008203 -0.000002604 10 6 0.000223984 0.000149858 0.000298833 11 6 0.000433640 0.000088661 0.000312273 12 1 0.000031959 -0.000010419 0.000014042 13 1 0.000005041 -0.000012818 -0.000005405 14 1 0.000045153 0.000002306 0.000031283 15 16 -0.000873978 0.000053101 -0.000645814 16 8 -0.000794768 0.000120044 -0.000315477 17 8 0.000124210 -0.000408656 -0.000134554 18 1 0.000041018 0.000012740 0.000032625 19 1 0.000012517 0.000015582 0.000026860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873978 RMS 0.000225414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010265634 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 7.27296 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.739192 -1.175240 -0.517742 2 6 0 1.621725 -1.547269 0.136113 3 6 0 0.737470 -0.569756 0.793816 4 6 0 1.110478 0.864915 0.679976 5 6 0 2.350619 1.183515 -0.047412 6 6 0 3.116189 0.229838 -0.611753 7 1 0 -1.021636 -0.330877 1.997007 8 1 0 3.396418 -1.901342 -0.994576 9 1 0 1.330998 -2.594540 0.216612 10 6 0 -0.356367 -0.987294 1.455102 11 6 0 0.360510 1.854238 1.194703 12 1 0 2.616440 2.239375 -0.110718 13 1 0 4.031239 0.467875 -1.150908 14 1 0 0.613342 2.901003 1.101631 15 16 0 -2.178167 -0.134552 -0.785116 16 8 0 -1.795132 1.222139 -0.816293 17 8 0 -3.228601 -0.871204 -0.199876 18 1 0 -0.567587 1.694708 1.725095 19 1 0 -0.638662 -2.026361 1.543662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468539 1.473096 0.000000 4 C 2.872189 2.525034 1.486733 0.000000 5 C 2.436375 2.832340 2.526632 1.472599 0.000000 6 C 1.457810 2.439434 2.876331 2.468758 1.346877 7 H 4.602253 3.453967 2.144571 2.776760 4.224349 8 H 1.089284 2.133860 3.470082 3.960028 3.392220 9 H 2.129953 1.089853 2.187508 3.497309 3.922121 10 C 3.675585 2.442571 1.344663 2.486591 3.781234 11 C 4.215250 3.779091 2.485671 1.343933 2.439929 12 H 3.440979 3.922889 3.498561 2.186838 1.090647 13 H 2.184059 3.394553 3.963274 3.469960 2.134088 14 H 4.874152 4.662208 3.486592 2.137893 2.699665 15 S 5.033383 4.157357 3.344155 3.736391 4.774035 16 O 5.137767 4.500179 3.495342 3.287704 4.216624 17 O 5.983981 4.908728 4.099758 4.755613 5.947504 18 H 4.919523 4.222365 2.774572 2.143998 3.452393 19 H 4.047677 2.705563 2.139558 3.487825 4.665900 6 7 8 9 10 6 C 0.000000 7 H 4.923578 0.000000 8 H 2.183348 5.561935 0.000000 9 H 3.442413 3.718718 2.492681 0.000000 10 C 4.220420 1.080336 4.573817 2.638996 0.000000 11 C 3.673653 2.707165 5.302269 4.657267 2.942112 12 H 2.130499 4.927910 4.305242 5.012609 4.658409 13 H 1.088424 6.006573 2.457768 4.305787 5.306590 14 H 4.041664 3.730937 5.933136 5.612422 4.022950 15 S 5.309712 3.019324 5.851616 4.401050 3.010764 16 O 5.014735 3.305270 6.061361 5.040498 3.480068 17 O 6.452774 3.160529 6.751563 4.892166 3.316950 18 H 4.601837 2.093583 6.003458 4.927250 2.703820 19 H 4.882126 1.796346 4.768663 2.442017 1.080368 11 12 13 14 15 11 C 0.000000 12 H 2.634706 0.000000 13 H 4.571450 2.494367 0.000000 14 H 1.080880 2.433093 4.761939 0.000000 15 S 3.784158 5.392458 6.249276 4.535078 0.000000 16 O 3.015037 4.581984 5.884512 3.506816 1.410071 17 O 4.717478 6.621794 7.443310 5.539313 1.410167 18 H 1.080800 3.715494 5.561089 1.799569 3.498760 19 H 4.022334 5.615084 5.940530 5.103119 3.372273 16 17 18 19 16 O 0.000000 17 O 2.610917 0.000000 18 H 2.861615 4.167783 0.000000 19 H 4.178464 3.328978 3.726168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6880599 0.5979131 0.5382155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9402102040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121839706726E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043403 -0.000048375 -0.000081800 2 6 -0.000013649 0.000027579 0.000011230 3 6 0.000156881 0.000066185 0.000156794 4 6 0.000263547 0.000046510 0.000180784 5 6 0.000247386 -0.000050258 0.000098389 6 6 0.000087454 -0.000079260 -0.000015048 7 1 0.000027919 0.000013971 0.000030163 8 1 -0.000018666 -0.000001801 -0.000013624 9 1 -0.000009638 0.000007774 -0.000001931 10 6 0.000212862 0.000137438 0.000282780 11 6 0.000400988 0.000080022 0.000284604 12 1 0.000029394 -0.000009964 0.000012496 13 1 0.000004364 -0.000011991 -0.000005067 14 1 0.000041513 0.000002022 0.000028037 15 16 -0.000822919 0.000055169 -0.000610989 16 8 -0.000748868 0.000114491 -0.000280222 17 8 0.000134566 -0.000375539 -0.000131734 18 1 0.000038227 0.000011629 0.000029709 19 1 0.000012042 0.000014399 0.000025429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822919 RMS 0.000211185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011223140 at pt 95 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 7.54235 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737906 -1.176859 -0.520272 2 6 0 1.621391 -1.546636 0.136432 3 6 0 0.742201 -0.567639 0.798772 4 6 0 1.118595 0.866252 0.685469 5 6 0 2.358070 1.182255 -0.044300 6 6 0 3.119136 0.227234 -0.612419 7 1 0 -1.012420 -0.325197 2.007394 8 1 0 3.391260 -1.904021 -1.000756 9 1 0 1.327571 -2.593139 0.215790 10 6 0 -0.349770 -0.983160 1.464184 11 6 0 0.372710 1.856853 1.203513 12 1 0 2.627208 2.237353 -0.106086 13 1 0 4.033642 0.463386 -1.153343 14 1 0 0.628434 2.903009 1.111894 15 16 0 -2.187134 -0.133496 -0.792605 16 8 0 -1.812356 1.225216 -0.822680 17 8 0 -3.226698 -0.880969 -0.202225 18 1 0 -0.554501 1.698948 1.735927 19 1 0 -0.634366 -2.021567 1.552957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468575 1.473128 0.000000 4 C 2.872330 2.525129 1.486792 0.000000 5 C 2.436441 2.832351 2.526644 1.472658 0.000000 6 C 1.457843 2.439393 2.876300 2.468810 1.346865 7 H 4.602105 3.453893 2.144351 2.776375 4.223987 8 H 1.089266 2.133860 3.470120 3.960148 3.392254 9 H 2.129948 1.089860 2.187505 3.497378 3.922140 10 C 3.675503 2.442520 1.344556 2.486527 3.781130 11 C 4.215329 3.779102 2.485659 1.343877 2.440036 12 H 3.441024 3.922889 3.498571 2.186869 1.090634 13 H 2.184060 3.394505 3.963250 3.470019 2.134078 14 H 4.874337 4.662278 3.486601 2.137867 2.699893 15 S 5.041705 4.167126 3.361840 3.756600 4.790621 16 O 5.154250 4.515936 3.516986 3.315696 4.242661 17 O 5.980401 4.905279 4.105158 4.766796 5.955793 18 H 4.919414 4.222168 2.774366 2.143850 3.452426 19 H 4.047719 2.705650 2.139542 3.487822 4.665874 6 7 8 9 10 6 C 0.000000 7 H 4.923247 0.000000 8 H 2.183370 5.561839 0.000000 9 H 3.442404 3.718732 2.492725 0.000000 10 C 4.220266 1.080324 4.573753 2.638938 0.000000 11 C 3.673707 2.706686 5.302322 4.657230 2.942041 12 H 2.130479 4.927510 4.305251 5.012616 4.658310 13 H 1.088434 6.006236 2.457754 4.305774 5.306434 14 H 4.041859 3.730367 5.933299 5.612437 4.022848 15 S 5.321569 3.042482 5.856327 4.406797 3.031655 16 O 5.035850 3.324604 6.074656 5.051474 3.499404 17 O 6.454919 3.177156 6.744008 4.883403 3.326270 18 H 4.601769 2.092975 6.003319 4.926969 2.703602 19 H 4.882084 1.796416 4.768745 2.442112 1.080354 11 12 13 14 15 11 C 0.000000 12 H 2.634880 0.000000 13 H 4.571536 2.494345 0.000000 14 H 1.080847 2.433449 4.762195 0.000000 15 S 3.807727 5.410187 6.259749 4.557950 0.000000 16 O 3.046135 4.609518 5.904694 3.537658 1.409774 17 O 4.735769 6.633354 7.444760 5.559446 1.409949 18 H 1.080795 3.715665 5.561074 1.799588 3.523751 19 H 4.022245 5.615042 5.940484 5.103004 3.387855 16 17 18 19 16 O 0.000000 17 O 2.611770 0.000000 18 H 2.890172 4.189635 0.000000 19 H 4.192006 3.331938 3.725868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6792920 0.5947903 0.5361281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6150752782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122841491045E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040569 -0.000045704 -0.000073513 2 6 -0.000011349 0.000024924 0.000014287 3 6 0.000147765 0.000058827 0.000149695 4 6 0.000244498 0.000041294 0.000166821 5 6 0.000228050 -0.000048810 0.000088303 6 6 0.000079415 -0.000074401 -0.000014684 7 1 0.000027025 0.000012452 0.000028922 8 1 -0.000017574 -0.000001443 -0.000012175 9 1 -0.000008775 0.000007320 -0.000001288 10 6 0.000203937 0.000125334 0.000269599 11 6 0.000369520 0.000072042 0.000258078 12 1 0.000027005 -0.000009522 0.000011115 13 1 0.000003714 -0.000011199 -0.000004775 14 1 0.000038017 0.000001808 0.000024959 15 16 -0.000776877 0.000057996 -0.000579397 16 8 -0.000705347 0.000109485 -0.000247197 17 8 0.000144308 -0.000344207 -0.000129974 18 1 0.000035460 0.000010590 0.000026887 19 1 0.000011776 0.000013215 0.000024339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776877 RMS 0.000198130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012315845 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 7.81173 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.736630 -1.178496 -0.522715 2 6 0 1.621111 -1.546051 0.136878 3 6 0 0.746993 -0.565604 0.803835 4 6 0 1.126643 0.867508 0.690889 5 6 0 2.365408 1.180949 -0.041299 6 6 0 3.122013 0.224609 -0.613118 7 1 0 -1.002945 -0.319695 2.018169 8 1 0 3.386130 -1.906694 -1.006802 9 1 0 1.324251 -2.591785 0.215166 10 6 0 -0.343003 -0.979156 1.473497 11 6 0 0.384709 1.859381 1.212033 12 1 0 2.637793 2.235283 -0.101664 13 1 0 4.035948 0.458896 -1.155834 14 1 0 0.643193 2.904933 1.121646 15 16 0 -2.196142 -0.132307 -0.800252 16 8 0 -1.829685 1.228420 -0.828697 17 8 0 -3.224475 -0.890708 -0.204656 18 1 0 -0.541592 1.703091 1.746492 19 1 0 -0.629846 -2.016909 1.562521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347049 0.000000 3 C 2.468608 1.473157 0.000000 4 C 2.872459 2.525212 1.486843 0.000000 5 C 2.436504 2.832359 2.526651 1.472712 0.000000 6 C 1.457874 2.439352 2.876267 2.468857 1.346854 7 H 4.601962 3.453820 2.144146 2.776017 4.223641 8 H 1.089249 2.133860 3.470154 3.960256 3.392287 9 H 2.129945 1.089868 2.187502 3.497437 3.922155 10 C 3.675424 2.442471 1.344457 2.486464 3.781025 11 C 4.215398 3.779103 2.485644 1.343826 2.440139 12 H 3.441066 3.922886 3.498574 2.186898 1.090622 13 H 2.184060 3.394459 3.963221 3.470072 2.134069 14 H 4.874504 4.662333 3.486603 2.137843 2.700108 15 S 5.050126 4.177117 3.379776 3.776776 4.807119 16 O 5.170890 4.531889 3.538779 3.343543 4.268613 17 O 5.976517 4.901615 4.110391 4.777610 5.963660 18 H 4.919307 4.221975 2.774172 2.143713 3.452460 19 H 4.047753 2.705729 2.139527 3.487816 4.665842 6 7 8 9 10 6 C 0.000000 7 H 4.922928 0.000000 8 H 2.183391 5.561744 0.000000 9 H 3.442393 3.718743 2.492769 0.000000 10 C 4.220113 1.080314 4.573690 2.638884 0.000000 11 C 3.673757 2.706254 5.302365 4.657183 2.941975 12 H 2.130461 4.927127 4.305259 5.012619 4.658207 13 H 1.088442 6.005909 2.457740 4.305762 5.306278 14 H 4.042041 3.729846 5.933443 5.612437 4.022751 15 S 5.333403 3.066322 5.861132 4.412853 3.053066 16 O 5.057018 3.344369 6.088135 5.062700 3.519050 17 O 6.456678 3.194089 6.736154 4.874508 3.335702 18 H 4.601703 2.092443 6.003180 4.926691 2.703407 19 H 4.882034 1.796484 4.768818 2.442200 1.080341 11 12 13 14 15 11 C 0.000000 12 H 2.635050 0.000000 13 H 4.571618 2.494326 0.000000 14 H 1.080816 2.433792 4.762435 0.000000 15 S 3.831045 5.427747 6.270160 4.580431 0.000000 16 O 3.076725 4.636886 5.924933 3.567865 1.409496 17 O 4.753547 6.644443 7.445798 5.578963 1.409743 18 H 1.080790 3.715831 5.561060 1.799604 3.548539 19 H 4.022162 5.614990 5.940428 5.102894 3.404072 16 17 18 19 16 O 0.000000 17 O 2.612579 0.000000 18 H 2.918236 4.211014 0.000000 19 H 4.205913 3.335169 3.725592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6705720 0.5917015 0.5340526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2934887848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123778040228E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037986 -0.000043313 -0.000066156 2 6 -0.000008938 0.000022256 0.000017218 3 6 0.000139559 0.000051550 0.000143718 4 6 0.000226694 0.000036153 0.000153689 5 6 0.000210045 -0.000047455 0.000079148 6 6 0.000071893 -0.000069833 -0.000014457 7 1 0.000026306 0.000010998 0.000027863 8 1 -0.000016586 -0.000001106 -0.000010892 9 1 -0.000007938 0.000006848 -0.000000678 10 6 0.000196966 0.000113653 0.000258846 11 6 0.000339306 0.000064733 0.000232713 12 1 0.000024782 -0.000009090 0.000009875 13 1 0.000003102 -0.000010446 -0.000004522 14 1 0.000034678 0.000001658 0.000022052 15 16 -0.000735390 0.000061385 -0.000550504 16 8 -0.000664387 0.000104988 -0.000216414 17 8 0.000153464 -0.000314646 -0.000129213 18 1 0.000032738 0.000009631 0.000024183 19 1 0.000011690 0.000012034 0.000023530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735390 RMS 0.000186199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013542871 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 8.08111 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735365 -1.180152 -0.525077 2 6 0 1.620898 -1.545525 0.137458 3 6 0 0.751860 -0.563670 0.809025 4 6 0 1.134604 0.868676 0.696221 5 6 0 2.372616 1.179596 -0.038412 6 6 0 3.124813 0.221964 -0.613852 7 1 0 -0.993168 -0.314405 2.029387 8 1 0 3.381028 -1.909357 -1.012727 9 1 0 1.321062 -2.590490 0.214754 10 6 0 -0.336024 -0.975308 1.483102 11 6 0 0.396455 1.861812 1.220210 12 1 0 2.648173 2.233167 -0.097449 13 1 0 4.038146 0.454412 -1.158384 14 1 0 0.657550 2.906769 1.130820 15 16 0 -2.205198 -0.130964 -0.808066 16 8 0 -1.847100 1.231762 -0.834316 17 8 0 -3.221921 -0.900408 -0.207191 18 1 0 -0.528929 1.707122 1.756709 19 1 0 -0.625031 -2.012422 1.572440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468638 1.473183 0.000000 4 C 2.872577 2.525285 1.486886 0.000000 5 C 2.436563 2.832365 2.526652 1.472762 0.000000 6 C 1.457902 2.439312 2.876231 2.468898 1.346845 7 H 4.601822 3.453751 2.143954 2.775685 4.223308 8 H 1.089231 2.133860 3.470185 3.960352 3.392317 9 H 2.129944 1.089875 2.187499 3.497485 3.922168 10 C 3.675347 2.442426 1.344364 2.486404 3.780918 11 C 4.215456 3.779094 2.485628 1.343781 2.440237 12 H 3.441106 3.922880 3.498570 2.186924 1.090610 13 H 2.184059 3.394414 3.963189 3.470119 2.134062 14 H 4.874652 4.662373 3.486601 2.137821 2.700311 15 S 5.058661 4.187364 3.398001 3.796899 4.823517 16 O 5.187673 4.548041 3.560722 3.371192 4.294437 17 O 5.972317 4.897740 4.115461 4.788019 5.971075 18 H 4.919198 4.221781 2.773989 2.143588 3.452492 19 H 4.047779 2.705801 2.139512 3.487807 4.665801 6 7 8 9 10 6 C 0.000000 7 H 4.922619 0.000000 8 H 2.183409 5.561648 0.000000 9 H 3.442383 3.718752 2.492813 0.000000 10 C 4.219960 1.080306 4.573629 2.638835 0.000000 11 C 3.673802 2.705871 5.302395 4.657127 2.941919 12 H 2.130445 4.926755 4.305266 5.012620 4.658099 13 H 1.088450 6.005588 2.457728 4.305750 5.306120 14 H 4.042208 3.729377 5.933565 5.612422 4.022662 15 S 5.345212 3.090924 5.866046 4.419269 3.075091 16 O 5.078210 3.364614 6.101786 5.074190 3.539059 17 O 6.458028 3.211389 6.727987 4.865502 3.345311 18 H 4.601639 2.091995 6.003037 4.926414 2.703240 19 H 4.881975 1.796549 4.768880 2.442284 1.080329 11 12 13 14 15 11 C 0.000000 12 H 2.635216 0.000000 13 H 4.571694 2.494308 0.000000 14 H 1.080785 2.434125 4.762660 0.000000 15 S 3.854045 5.445118 6.280504 4.602437 0.000000 16 O 3.106700 4.664040 5.945201 3.597315 1.409235 17 O 4.770742 6.655024 7.446400 5.597782 1.409546 18 H 1.080785 3.715992 5.561044 1.799616 3.573026 19 H 4.022087 5.614928 5.940361 5.102791 3.421056 16 17 18 19 16 O 0.000000 17 O 2.613344 0.000000 18 H 2.945667 4.231823 0.000000 19 H 4.220267 3.338787 3.725345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6618902 0.5886480 0.5319911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9754757316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000480 0.000095 0.000391 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124654853039E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035629 -0.000041195 -0.000059611 2 6 -0.000006477 0.000019596 0.000019973 3 6 0.000132104 0.000044430 0.000138714 4 6 0.000210092 0.000031141 0.000141334 5 6 0.000193355 -0.000046180 0.000070873 6 6 0.000064940 -0.000065589 -0.000014296 7 1 0.000025749 0.000009616 0.000026950 8 1 -0.000015692 -0.000000796 -0.000009752 9 1 -0.000007142 0.000006368 -0.000000117 10 6 0.000191711 0.000102492 0.000250082 11 6 0.000310459 0.000058084 0.000208591 12 1 0.000022728 -0.000008667 0.000008771 13 1 0.000002545 -0.000009738 -0.000004288 14 1 0.000031501 0.000001567 0.000019312 15 16 -0.000698026 0.000065162 -0.000523827 16 8 -0.000626128 0.000100922 -0.000187922 17 8 0.000162072 -0.000286834 -0.000129359 18 1 0.000030085 0.000008749 0.000021622 19 1 0.000011753 0.000010874 0.000022951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698026 RMS 0.000175340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014911006 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 8.35049 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.734114 -1.181828 -0.527360 2 6 0 1.620763 -1.545068 0.138182 3 6 0 0.756810 -0.561852 0.814357 4 6 0 1.142456 0.869745 0.701452 5 6 0 2.379679 1.178192 -0.035640 6 6 0 3.127526 0.219302 -0.614623 7 1 0 -0.983051 -0.309355 2.041100 8 1 0 3.375958 -1.912008 -1.018542 9 1 0 1.318021 -2.589270 0.214563 10 6 0 -0.328791 -0.971646 1.493049 11 6 0 0.407898 1.864136 1.227994 12 1 0 2.658328 2.231005 -0.093440 13 1 0 4.040230 0.449944 -1.160990 14 1 0 0.671432 2.908513 1.139352 15 16 0 -2.214306 -0.129447 -0.816052 16 8 0 -1.864581 1.235251 -0.839511 17 8 0 -3.219023 -0.910058 -0.209847 18 1 0 -0.516576 1.711027 1.766500 19 1 0 -0.619856 -2.008137 1.582794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347011 0.000000 3 C 2.468665 1.473208 0.000000 4 C 2.872683 2.525346 1.486924 0.000000 5 C 2.436618 2.832369 2.526649 1.472808 0.000000 6 C 1.457928 2.439273 2.876192 2.468934 1.346836 7 H 4.601686 3.453684 2.143775 2.775377 4.222985 8 H 1.089213 2.133861 3.470212 3.960436 3.392345 9 H 2.129944 1.089883 2.187495 3.497523 3.922179 10 C 3.675271 2.442384 1.344278 2.486346 3.780807 11 C 4.215501 3.779075 2.485610 1.343740 2.440330 12 H 3.441143 3.922871 3.498559 2.186950 1.090597 13 H 2.184057 3.394369 3.963152 3.470161 2.134054 14 H 4.874780 4.662398 3.486595 2.137801 2.700504 15 S 5.067318 4.197893 3.416539 3.816943 4.839799 16 O 5.204585 4.564393 3.582813 3.398593 4.320093 17 O 5.967790 4.893659 4.120375 4.797986 5.978010 18 H 4.919085 4.221587 2.773818 2.143472 3.452523 19 H 4.047796 2.705866 2.139496 3.487795 4.665751 6 7 8 9 10 6 C 0.000000 7 H 4.922316 0.000000 8 H 2.183426 5.561552 0.000000 9 H 3.442373 3.718761 2.492856 0.000000 10 C 4.219807 1.080299 4.573568 2.638792 0.000000 11 C 3.673840 2.705540 5.302412 4.657058 2.941875 12 H 2.130430 4.926392 4.305272 5.012618 4.657983 13 H 1.088458 6.005270 2.457716 4.305739 5.305957 14 H 4.042361 3.728960 5.933665 5.612390 4.022584 15 S 5.356993 3.116356 5.871080 4.426086 3.097807 16 O 5.099398 3.385384 6.115598 5.085960 3.559478 17 O 6.458946 3.229114 6.719499 4.856403 3.355158 18 H 4.601573 2.091637 6.002887 4.926135 2.703104 19 H 4.881905 1.796612 4.768932 2.442364 1.080317 11 12 13 14 15 11 C 0.000000 12 H 2.635378 0.000000 13 H 4.571763 2.494292 0.000000 14 H 1.080755 2.434450 4.762870 0.000000 15 S 3.876654 5.462277 6.290779 4.623882 0.000000 16 O 3.135958 4.690933 5.965471 3.625888 1.408992 17 O 4.787285 6.665065 7.446545 5.615823 1.409360 18 H 1.080779 3.716150 5.561026 1.799626 3.597110 19 H 4.022022 5.614853 5.940279 5.102697 3.438925 16 17 18 19 16 O 0.000000 17 O 2.614067 0.000000 18 H 2.972335 4.251970 0.000000 19 H 4.235147 3.342904 3.725130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6532407 0.5856316 0.5299457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6611185634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125477275047E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033466 -0.000039339 -0.000053764 2 6 -0.000004043 0.000016979 0.000022519 3 6 0.000125263 0.000037532 0.000134528 4 6 0.000194660 0.000026303 0.000129758 5 6 0.000177938 -0.000044976 0.000063415 6 6 0.000058588 -0.000061694 -0.000014140 7 1 0.000025335 0.000008312 0.000026156 8 1 -0.000014886 -0.000000515 -0.000008742 9 1 -0.000006397 0.000005889 0.000000388 10 6 0.000187915 0.000091947 0.000242859 11 6 0.000283088 0.000052070 0.000185782 12 1 0.000020836 -0.000008256 0.000007789 13 1 0.000002048 -0.000009081 -0.000004067 14 1 0.000028500 0.000001516 0.000016745 15 16 -0.000664276 0.000069144 -0.000498914 16 8 -0.000590669 0.000097230 -0.000161774 17 8 0.000170117 -0.000260758 -0.000130297 18 1 0.000027521 0.000007946 0.000019219 19 1 0.000011930 0.000009752 0.000022543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664276 RMS 0.000165492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016418471 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 8.61987 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732879 -1.183528 -0.529564 2 6 0 1.620716 -1.544690 0.139052 3 6 0 0.761851 -0.560167 0.819840 4 6 0 1.150179 0.870709 0.706568 5 6 0 2.386583 1.176738 -0.032987 6 6 0 3.130149 0.216625 -0.615429 7 1 0 -0.972561 -0.304573 2.053347 8 1 0 3.370921 -1.914644 -1.024254 9 1 0 1.315146 -2.588136 0.214597 10 6 0 -0.321272 -0.968194 1.503378 11 6 0 0.418985 1.866347 1.235336 12 1 0 2.668238 2.228800 -0.089635 13 1 0 4.042197 0.445498 -1.163645 14 1 0 0.684774 2.910163 1.147180 15 16 0 -2.223464 -0.127739 -0.824202 16 8 0 -1.882107 1.238896 -0.844266 17 8 0 -3.215771 -0.919645 -0.212643 18 1 0 -0.504598 1.714793 1.775795 19 1 0 -0.614267 -2.004084 1.593644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468689 1.473230 0.000000 4 C 2.872778 2.525397 1.486955 0.000000 5 C 2.436671 2.832371 2.526639 1.472850 0.000000 6 C 1.457952 2.439234 2.876150 2.468964 1.346829 7 H 4.601552 3.453621 2.143608 2.775091 4.222668 8 H 1.089195 2.133861 3.470236 3.960509 3.392371 9 H 2.129945 1.089889 2.187490 3.497550 3.922187 10 C 3.675196 2.442345 1.344197 2.486291 3.780692 11 C 4.215533 3.779044 2.485592 1.343703 2.440419 12 H 3.441177 3.922860 3.498542 2.186973 1.090584 13 H 2.184055 3.394325 3.963110 3.470197 2.134047 14 H 4.874886 4.662406 3.486586 2.137783 2.700687 15 S 5.076105 4.208721 3.435401 3.836877 4.855946 16 O 5.221616 4.580943 3.605051 3.425698 4.345544 17 O 5.962929 4.889374 4.125134 4.807478 5.984436 18 H 4.918964 4.221388 2.773659 2.143365 3.452553 19 H 4.047804 2.705924 2.139479 3.487780 4.665690 6 7 8 9 10 6 C 0.000000 7 H 4.922016 0.000000 8 H 2.183441 5.561456 0.000000 9 H 3.442363 3.718772 2.492900 0.000000 10 C 4.219650 1.080294 4.573508 2.638756 0.000000 11 C 3.673871 2.705262 5.302412 4.656977 2.941845 12 H 2.130416 4.926030 4.305277 5.012613 4.657857 13 H 1.088464 6.004951 2.457705 4.305728 5.305789 14 H 4.042499 3.728596 5.933741 5.612341 4.022519 15 S 5.368738 3.142661 5.876240 4.433331 3.121270 16 O 5.120558 3.406718 6.129561 5.098018 3.580347 17 O 6.459416 3.247309 6.710682 4.847227 3.365295 18 H 4.601505 2.091379 6.002727 4.925851 2.703005 19 H 4.881824 1.796674 4.768973 2.442442 1.080307 11 12 13 14 15 11 C 0.000000 12 H 2.635538 0.000000 13 H 4.571825 2.494279 0.000000 14 H 1.080725 2.434768 4.763064 0.000000 15 S 3.898797 5.479198 6.300978 4.644680 0.000000 16 O 3.164406 4.717523 5.985722 3.653474 1.408765 17 O 4.803109 6.674534 7.446216 5.633011 1.409182 18 H 1.080773 3.716305 5.561004 1.799632 3.620692 19 H 4.021969 5.614764 5.940181 5.102614 3.457769 16 17 18 19 16 O 0.000000 17 O 2.614748 0.000000 18 H 2.998120 4.271371 0.000000 19 H 4.250617 3.347612 3.724950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6446221 0.5826549 0.5279188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3505581863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126250425254E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031493 -0.000037729 -0.000048530 2 6 -0.000001717 0.000014443 0.000024827 3 6 0.000118910 0.000030916 0.000131016 4 6 0.000180334 0.000021691 0.000118953 5 6 0.000163770 -0.000043834 0.000056724 6 6 0.000052846 -0.000058160 -0.000013956 7 1 0.000025042 0.000007085 0.000025415 8 1 -0.000014150 -0.000000266 -0.000007841 9 1 -0.000005704 0.000005417 0.000000842 10 6 0.000185263 0.000082126 0.000236744 11 6 0.000257298 0.000046655 0.000164361 12 1 0.000019102 -0.000007855 0.000006919 13 1 0.000001615 -0.000008476 -0.000003854 14 1 0.000025679 0.000001495 0.000014352 15 16 -0.000633612 0.000073222 -0.000475279 16 8 -0.000558078 0.000093734 -0.000137998 17 8 0.000177623 -0.000236362 -0.000131935 18 1 0.000025073 0.000007214 0.000016984 19 1 0.000012200 0.000008685 0.000022257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633612 RMS 0.000156577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018068604 at pt 191 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 8.88924 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.731663 -1.185253 -0.531691 2 6 0 1.620762 -1.544400 0.140072 3 6 0 0.766987 -0.558626 0.825480 4 6 0 1.157753 0.871562 0.711553 5 6 0 2.393316 1.175233 -0.030452 6 6 0 3.132678 0.213934 -0.616267 7 1 0 -0.961676 -0.300082 2.066148 8 1 0 3.365923 -1.917265 -1.029866 9 1 0 1.312449 -2.587100 0.214858 10 6 0 -0.313443 -0.964971 1.514115 11 6 0 0.429674 1.868439 1.242195 12 1 0 2.677887 2.226553 -0.086032 13 1 0 4.044047 0.441079 -1.166338 14 1 0 0.697517 2.911718 1.154255 15 16 0 -2.232665 -0.125828 -0.832506 16 8 0 -1.899665 1.242701 -0.848569 17 8 0 -3.212159 -0.929157 -0.215598 18 1 0 -0.493050 1.718410 1.784532 19 1 0 -0.608219 -2.000288 1.605036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.468709 1.473250 0.000000 4 C 2.872861 2.525438 1.486982 0.000000 5 C 2.436722 2.832371 2.526625 1.472889 0.000000 6 C 1.457974 2.439196 2.876104 2.468989 1.346822 7 H 4.601419 3.453562 2.143451 2.774826 4.222353 8 H 1.089177 2.133863 3.470256 3.960569 3.392394 9 H 2.129949 1.089896 2.187486 3.497567 3.922194 10 C 3.675121 2.442311 1.344122 2.486237 3.780570 11 C 4.215550 3.779000 2.485574 1.343669 2.440504 12 H 3.441210 3.922847 3.498516 2.186995 1.090570 13 H 2.184052 3.394281 3.963063 3.470228 2.134041 14 H 4.874970 4.662397 3.486576 2.137766 2.700861 15 S 5.085019 4.219853 3.454583 3.856662 4.871935 16 O 5.238756 4.597690 3.627431 3.452467 4.370761 17 O 5.957727 4.884890 4.129738 4.816464 5.990333 18 H 4.918834 4.221183 2.773513 2.143266 3.452582 19 H 4.047802 2.705977 2.139460 3.487763 4.665616 6 7 8 9 10 6 C 0.000000 7 H 4.921717 0.000000 8 H 2.183455 5.561358 0.000000 9 H 3.442353 3.718787 2.492945 0.000000 10 C 4.219489 1.080290 4.573449 2.638729 0.000000 11 C 3.673894 2.705039 5.302393 4.656881 2.941832 12 H 2.130404 4.925666 4.305281 5.012606 4.657720 13 H 1.088470 6.004628 2.457695 4.305718 5.305612 14 H 4.042622 3.728287 5.933789 5.612273 4.022469 15 S 5.380437 3.169853 5.881529 4.441020 3.145505 16 O 5.141673 3.428641 6.143669 5.110375 3.601693 17 O 6.459423 3.266003 6.701533 4.837989 3.375758 18 H 4.601433 2.091226 6.002553 4.925558 2.702947 19 H 4.881729 1.796736 4.769005 2.442520 1.080297 11 12 13 14 15 11 C 0.000000 12 H 2.635696 0.000000 13 H 4.571880 2.494268 0.000000 14 H 1.080696 2.435083 4.763242 0.000000 15 S 3.920399 5.495856 6.311097 4.664748 0.000000 16 O 3.191968 4.743775 6.005938 3.679983 1.408552 17 O 4.818158 6.683407 7.445400 5.649282 1.409014 18 H 1.080767 3.716458 5.560977 1.799634 3.643674 19 H 4.021931 5.614659 5.940065 5.102544 3.477648 16 17 18 19 16 O 0.000000 17 O 2.615389 0.000000 18 H 3.022927 4.289952 0.000000 19 H 4.266731 3.352989 3.724809 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6360376 0.5797207 0.5259128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0439912352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126979085406E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029691 -0.000036345 -0.000043807 2 6 0.000000458 0.000012015 0.000026883 3 6 0.000112911 0.000024671 0.000128009 4 6 0.000167050 0.000017358 0.000108920 5 6 0.000150791 -0.000042743 0.000050737 6 6 0.000047698 -0.000054995 -0.000013718 7 1 0.000024836 0.000005947 0.000024698 8 1 -0.000013478 -0.000000050 -0.000007033 9 1 -0.000005071 0.000004959 0.000001243 10 6 0.000183434 0.000073101 0.000231281 11 6 0.000233176 0.000041786 0.000144376 12 1 0.000017520 -0.000007467 0.000006148 13 1 0.000001243 -0.000007925 -0.000003651 14 1 0.000023049 0.000001481 0.000012139 15 16 -0.000605414 0.000077231 -0.000452467 16 8 -0.000528328 0.000090349 -0.000116574 17 8 0.000184535 -0.000213618 -0.000134141 18 1 0.000022756 0.000006551 0.000014921 19 1 0.000012524 0.000007693 0.000022035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605414 RMS 0.000148492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019843854 at pt 191 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 9.15861 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.730468 -1.187005 -0.533739 2 6 0 1.620906 -1.544205 0.141241 3 6 0 0.772217 -0.557238 0.831273 4 6 0 1.165161 0.872299 0.716394 5 6 0 2.399870 1.173676 -0.028036 6 6 0 3.135111 0.211231 -0.617130 7 1 0 -0.950388 -0.295892 2.079507 8 1 0 3.360968 -1.919870 -1.035379 9 1 0 1.309935 -2.586171 0.215345 10 6 0 -0.305291 -0.961991 1.525266 11 6 0 0.439926 1.870407 1.248538 12 1 0 2.687262 2.224267 -0.082628 13 1 0 4.045783 0.436690 -1.169057 14 1 0 0.709613 2.913178 1.160540 15 16 0 -2.241897 -0.123706 -0.840938 16 8 0 -1.917245 1.246671 -0.852419 17 8 0 -3.208180 -0.938583 -0.218731 18 1 0 -0.481978 1.721873 1.792664 19 1 0 -0.601686 -1.996765 1.616991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346965 0.000000 3 C 2.468726 1.473269 0.000000 4 C 2.872933 2.525469 1.487004 0.000000 5 C 2.436769 2.832370 2.526605 1.472925 0.000000 6 C 1.457996 2.439159 2.876054 2.469008 1.346816 7 H 4.601286 3.453507 2.143305 2.774580 4.222037 8 H 1.089159 2.133864 3.470272 3.960617 3.392415 9 H 2.129955 1.089903 2.187481 3.497574 3.922199 10 C 3.675046 2.442281 1.344051 2.486187 3.780439 11 C 4.215549 3.778941 2.485556 1.343638 2.440585 12 H 3.441241 3.922832 3.498483 2.187017 1.090557 13 H 2.184049 3.394238 3.963010 3.470253 2.134035 14 H 4.875031 4.662369 3.486563 2.137750 2.701027 15 S 5.094053 4.231281 3.474064 3.876255 4.887740 16 O 5.256003 4.614635 3.649947 3.478873 4.395727 17 O 5.952182 4.880208 4.134185 4.824921 5.995684 18 H 4.918691 4.220969 2.773378 2.143175 3.452610 19 H 4.047789 2.706024 2.139439 3.487744 4.665528 6 7 8 9 10 6 C 0.000000 7 H 4.921415 0.000000 8 H 2.183468 5.561260 0.000000 9 H 3.442345 3.718808 2.492992 0.000000 10 C 4.219322 1.080287 4.573390 2.638713 0.000000 11 C 3.673909 2.704873 5.302355 4.656768 2.941837 12 H 2.130393 4.925294 4.305286 5.012597 4.657567 13 H 1.088475 6.004295 2.457686 4.305708 5.305424 14 H 4.042731 3.728033 5.933810 5.612184 4.022435 15 S 5.392076 3.197912 5.886944 4.449154 3.170503 16 O 5.162732 3.451160 6.157921 5.123035 3.623530 17 O 6.458957 3.285205 6.692051 4.828698 3.386567 18 H 4.601356 2.091187 6.002363 4.925254 2.702932 19 H 4.881618 1.796798 4.769026 2.442602 1.080288 11 12 13 14 15 11 C 0.000000 12 H 2.635856 0.000000 13 H 4.571926 2.494261 0.000000 14 H 1.080669 2.435398 4.763407 0.000000 15 S 3.941392 5.512224 6.321125 4.684013 0.000000 16 O 3.218590 4.769670 6.026112 3.705351 1.408355 17 O 4.832389 6.691664 7.444089 5.664587 1.408854 18 H 1.080761 3.716611 5.560944 1.799632 3.665970 19 H 4.021907 5.614534 5.939927 5.102489 3.498579 16 17 18 19 16 O 0.000000 17 O 2.615991 0.000000 18 H 3.046683 4.307657 0.000000 19 H 4.283522 3.359082 3.724709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274954 0.5768322 0.5239301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7416556577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000466 0.000056 0.000387 Rot= 1.000000 0.000020 -0.000058 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127667571933E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028041 -0.000035169 -0.000039505 2 6 0.000002427 0.000009720 0.000028681 3 6 0.000107141 0.000018862 0.000125331 4 6 0.000154727 0.000013363 0.000099634 5 6 0.000138928 -0.000041697 0.000045387 6 6 0.000043117 -0.000052173 -0.000013412 7 1 0.000024680 0.000004902 0.000023962 8 1 -0.000012858 0.000000129 -0.000006304 9 1 -0.000004494 0.000004522 0.000001594 10 6 0.000182064 0.000064942 0.000226029 11 6 0.000210791 0.000037408 0.000125852 12 1 0.000016080 -0.000007095 0.000005466 13 1 0.000000931 -0.000007427 -0.000003451 14 1 0.000020616 0.000001454 0.000010109 15 16 -0.000579026 0.000081021 -0.000430015 16 8 -0.000501331 0.000086967 -0.000097429 17 8 0.000190797 -0.000192477 -0.000136781 18 1 0.000020583 0.000005953 0.000013026 19 1 0.000012868 0.000006796 0.000021826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579026 RMS 0.000141116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021728412 at pt 191 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 9.42797 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.729295 -1.188787 -0.535705 2 6 0 1.621147 -1.544108 0.142556 3 6 0 0.777535 -0.556008 0.837212 4 6 0 1.172390 0.872921 0.721079 5 6 0 2.406238 1.172068 -0.025739 6 6 0 3.137450 0.208513 -0.618014 7 1 0 -0.938700 -0.292008 2.093401 8 1 0 3.356062 -1.922463 -1.040787 9 1 0 1.307606 -2.585353 0.216055 10 6 0 -0.296818 -0.959257 1.536821 11 6 0 0.449718 1.872252 1.254342 12 1 0 2.696358 2.221941 -0.079419 13 1 0 4.047410 0.432331 -1.171787 14 1 0 0.721032 2.914544 1.166014 15 16 0 -2.251141 -0.121368 -0.849468 16 8 0 -1.934848 1.250807 -0.855822 17 8 0 -3.203831 -0.947917 -0.222059 18 1 0 -0.471413 1.725178 1.800158 19 1 0 -0.594661 -1.993522 1.629506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468740 1.473286 0.000000 4 C 2.872995 2.525491 1.487022 0.000000 5 C 2.436815 2.832367 2.526579 1.472959 0.000000 6 C 1.458016 2.439123 2.875999 2.469022 1.346811 7 H 4.601151 3.453458 2.143168 2.774352 4.221716 8 H 1.089140 2.133866 3.470286 3.960653 3.392435 9 H 2.129962 1.089909 2.187477 3.497570 3.922202 10 C 3.674970 2.442257 1.343986 2.486138 3.780298 11 C 4.215530 3.778867 2.485539 1.343610 2.440663 12 H 3.441271 3.922815 3.498441 2.187037 1.090543 13 H 2.184045 3.394195 3.962950 3.470274 2.134030 14 H 4.875068 4.662323 3.486550 2.137736 2.701188 15 S 5.103193 4.242985 3.493807 3.895613 4.903334 16 O 5.273359 4.631783 3.672597 3.504903 4.420437 17 O 5.946291 4.875326 4.138469 4.832832 6.000479 18 H 4.918534 4.220745 2.773255 2.143092 3.452637 19 H 4.047767 2.706067 2.139416 3.487722 4.665425 6 7 8 9 10 6 C 0.000000 7 H 4.921106 0.000000 8 H 2.183480 5.561160 0.000000 9 H 3.442337 3.718837 2.493040 0.000000 10 C 4.219146 1.080285 4.573332 2.638710 0.000000 11 C 3.673914 2.704764 5.302294 4.656636 2.941862 12 H 2.130385 4.924909 4.305290 5.012585 4.657398 13 H 1.088479 6.003950 2.457678 4.305700 5.305223 14 H 4.042825 3.727833 5.933801 5.612073 4.022419 15 S 5.403638 3.226779 5.892476 4.457718 3.196219 16 O 5.183737 3.474264 6.172324 5.136005 3.645856 17 O 6.458014 3.304904 6.682234 4.819357 3.397722 18 H 4.601274 2.091265 6.002151 4.924933 2.702965 19 H 4.881491 1.796861 4.769038 2.442689 1.080280 11 12 13 14 15 11 C 0.000000 12 H 2.636018 0.000000 13 H 4.571965 2.494256 0.000000 14 H 1.080641 2.435716 4.763558 0.000000 15 S 3.961714 5.528275 6.331052 4.702419 0.000000 16 O 3.244247 4.795202 6.046250 3.729550 1.408171 17 O 4.845774 6.699296 7.442282 5.678899 1.408702 18 H 1.080754 3.716767 5.560906 1.799627 3.687504 19 H 4.021900 5.614388 5.939767 5.102449 3.520540 16 17 18 19 16 O 0.000000 17 O 2.616555 0.000000 18 H 3.069349 4.324454 0.000000 19 H 4.301003 3.365910 3.724653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6190079 0.5739929 0.5219726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4438098359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128319615723E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026525 -0.000034178 -0.000035536 2 6 0.000004153 0.000007580 0.000030213 3 6 0.000101498 0.000013570 0.000122787 4 6 0.000143269 0.000009756 0.000091057 5 6 0.000128107 -0.000040688 0.000040601 6 6 0.000039063 -0.000049683 -0.000013022 7 1 0.000024530 0.000003957 0.000023170 8 1 -0.000012279 0.000000272 -0.000005635 9 1 -0.000003977 0.000004110 0.000001898 10 6 0.000180773 0.000057688 0.000220575 11 6 0.000190170 0.000033466 0.000108783 12 1 0.000014773 -0.000006742 0.000004863 13 1 0.000000676 -0.000006983 -0.000003253 14 1 0.000018382 0.000001399 0.000008260 15 16 -0.000553784 0.000084453 -0.000407470 16 8 -0.000476947 0.000083450 -0.000080428 17 8 0.000196358 -0.000172848 -0.000139738 18 1 0.000018567 0.000005414 0.000011295 19 1 0.000013192 0.000006007 0.000021581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553784 RMS 0.000134313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 115 Maximum DWI gradient std dev = 0.023710160 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 9.69734 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.728146 -1.190604 -0.537584 2 6 0 1.621482 -1.544113 0.144015 3 6 0 0.782934 -0.554933 0.843283 4 6 0 1.179431 0.873429 0.725600 5 6 0 2.412421 1.170408 -0.023559 6 6 0 3.139698 0.205777 -0.618910 7 1 0 -0.926634 -0.288421 2.107788 8 1 0 3.351208 -1.925050 -1.046081 9 1 0 1.305457 -2.584651 0.216982 10 6 0 -0.288039 -0.956765 1.548749 11 6 0 0.459036 1.873976 1.259597 12 1 0 2.705177 2.219576 -0.076399 13 1 0 4.048939 0.427996 -1.174514 14 1 0 0.731765 2.915821 1.170673 15 16 0 -2.260377 -0.118816 -0.858059 16 8 0 -1.952485 1.255109 -0.858790 17 8 0 -3.199110 -0.957157 -0.225601 18 1 0 -0.461373 1.728328 1.806996 19 1 0 -0.587155 -1.990553 1.642555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468749 1.473301 0.000000 4 C 2.873044 2.525502 1.487036 0.000000 5 C 2.436859 2.832364 2.526547 1.472989 0.000000 6 C 1.458036 2.439087 2.875938 2.469030 1.346806 7 H 4.601015 3.453413 2.143041 2.774139 4.221386 8 H 1.089122 2.133868 3.470295 3.960676 3.392452 9 H 2.129972 1.089915 2.187473 3.497555 3.922205 10 C 3.674893 2.442238 1.343925 2.486092 3.780145 11 C 4.215492 3.778775 2.485523 1.343583 2.440739 12 H 3.441300 3.922797 3.498390 2.187056 1.090529 13 H 2.184041 3.394153 3.962882 3.470290 2.134025 14 H 4.875080 4.662257 3.486536 2.137723 2.701344 15 S 5.112416 4.254933 3.513759 3.914691 4.918691 16 O 5.290841 4.649141 3.695379 3.530563 4.444906 17 O 5.940051 4.870241 4.142580 4.840192 6.004717 18 H 4.918359 4.220506 2.773144 2.143014 3.452665 19 H 4.047734 2.706107 2.139389 3.487697 4.665304 6 7 8 9 10 6 C 0.000000 7 H 4.920789 0.000000 8 H 2.183492 5.561058 0.000000 9 H 3.442331 3.718877 2.493090 0.000000 10 C 4.218960 1.080283 4.573274 2.638721 0.000000 11 C 3.673911 2.704712 5.302208 4.656482 2.941908 12 H 2.130378 4.924507 4.305295 5.012573 4.657208 13 H 1.088483 6.003588 2.457671 4.305693 5.305006 14 H 4.042905 3.727685 5.933760 5.611937 4.022420 15 S 5.415104 3.256360 5.898112 4.466679 3.222577 16 O 5.204706 3.497919 6.186894 5.149294 3.668653 17 O 6.456593 3.325066 6.672082 4.809963 3.409202 18 H 4.601184 2.091463 6.001916 4.924594 2.703047 19 H 4.881345 1.796926 4.769042 2.442784 1.080273 11 12 13 14 15 11 C 0.000000 12 H 2.636185 0.000000 13 H 4.571996 2.494256 0.000000 14 H 1.080615 2.436042 4.763697 0.000000 15 S 3.981318 5.543987 6.340868 4.719924 0.000000 16 O 3.268944 4.820389 6.066374 3.752584 1.408002 17 O 4.858308 6.706303 7.439979 5.692216 1.408559 18 H 1.080746 3.716926 5.560861 1.799618 3.708217 19 H 4.021910 5.614218 5.939581 5.102424 3.543465 16 17 18 19 16 O 0.000000 17 O 2.617083 0.000000 18 H 3.090917 4.340332 0.000000 19 H 4.319164 3.373459 3.724640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105915 0.5712060 0.5200417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1507112241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 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) = -0.128938277289E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025118 -0.000033344 -0.000031815 2 6 0.000005614 0.000005608 0.000031462 3 6 0.000095889 0.000008858 0.000120185 4 6 0.000132582 0.000006574 0.000083119 5 6 0.000118234 -0.000039700 0.000036304 6 6 0.000035502 -0.000047506 -0.000012526 7 1 0.000024344 0.000003117 0.000022296 8 1 -0.000011729 0.000000377 -0.000005012 9 1 -0.000003518 0.000003726 0.000002158 10 6 0.000179177 0.000051355 0.000214556 11 6 0.000171310 0.000029917 0.000093148 12 1 0.000013586 -0.000006411 0.000004325 13 1 0.000000472 -0.000006590 -0.000003052 14 1 0.000016347 0.000001306 0.000006594 15 16 -0.000529058 0.000087389 -0.000384433 16 8 -0.000454972 0.000079692 -0.000065386 17 8 0.000201164 -0.000154635 -0.000142892 18 1 0.000016712 0.000004929 0.000009716 19 1 0.000013461 0.000005337 0.000021256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529058 RMS 0.000127940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025779933 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 9.96671 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727024 -1.192462 -0.539371 2 6 0 1.621905 -1.544221 0.145611 3 6 0 0.788399 -0.554009 0.849464 4 6 0 1.186282 0.873827 0.729948 5 6 0 2.418424 1.168694 -0.021493 6 6 0 3.141862 0.203018 -0.619810 7 1 0 -0.914223 -0.285109 2.122602 8 1 0 3.346411 -1.927641 -1.051246 9 1 0 1.303477 -2.584064 0.218120 10 6 0 -0.278981 -0.954499 1.561004 11 6 0 0.467882 1.875584 1.264302 12 1 0 2.713729 2.217171 -0.073564 13 1 0 4.050380 0.423674 -1.177221 14 1 0 0.741821 2.917013 1.174530 15 16 0 -2.269576 -0.116055 -0.866665 16 8 0 -1.970184 1.259578 -0.861338 17 8 0 -3.194016 -0.966308 -0.229377 18 1 0 -0.451861 1.731333 1.813173 19 1 0 -0.579201 -1.987844 1.656090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468754 1.473316 0.000000 4 C 2.873083 2.525504 1.487048 0.000000 5 C 2.436901 2.832361 2.526509 1.473018 0.000000 6 C 1.458055 2.439053 2.875872 2.469033 1.346802 7 H 4.600877 3.453375 2.142921 2.773940 4.221045 8 H 1.089103 2.133870 3.470301 3.960686 3.392468 9 H 2.129985 1.089921 2.187470 3.497530 3.922208 10 C 3.674815 2.442227 1.343868 2.486047 3.779978 11 C 4.215431 3.778664 2.485507 1.343559 2.440814 12 H 3.441329 3.922778 3.498330 2.187075 1.090514 13 H 2.184038 3.394111 3.962807 3.470301 2.134021 14 H 4.875066 4.662170 3.486521 2.137711 2.701498 15 S 5.121697 4.267081 3.533852 3.933445 4.933785 16 O 5.308476 4.666726 3.718295 3.555878 4.469169 17 O 5.933461 4.864946 4.146507 4.847001 6.008405 18 H 4.918165 4.220251 2.773043 2.142944 3.452694 19 H 4.047692 2.706144 2.139360 3.487669 4.665166 6 7 8 9 10 6 C 0.000000 7 H 4.920459 0.000000 8 H 2.183503 5.560955 0.000000 9 H 3.442326 3.718930 2.493143 0.000000 10 C 4.218763 1.080282 4.573218 2.638748 0.000000 11 C 3.673898 2.704716 5.302095 4.656305 2.941974 12 H 2.130374 4.924082 4.305301 5.012559 4.656996 13 H 1.088486 6.003207 2.457667 4.305688 5.304772 14 H 4.042972 3.727587 5.933687 5.611776 4.022438 15 S 5.426453 3.286530 5.903831 4.475995 3.249467 16 O 5.225674 3.522074 6.201662 5.162912 3.691889 17 O 6.454697 3.345638 6.661593 4.800503 3.420970 18 H 4.601087 2.091785 6.001655 4.924232 2.703178 19 H 4.881179 1.796992 4.769038 2.442890 1.080267 11 12 13 14 15 11 C 0.000000 12 H 2.636360 0.000000 13 H 4.572021 2.494259 0.000000 14 H 1.080590 2.436378 4.763826 0.000000 15 S 4.000166 5.559341 6.350559 4.736506 0.000000 16 O 3.292716 4.845267 6.086519 3.774496 1.407845 17 O 4.870004 6.712695 7.437187 5.704556 1.408424 18 H 1.080739 3.717092 5.560810 1.799605 3.728064 19 H 4.021935 5.614022 5.939369 5.102414 3.567248 16 17 18 19 16 O 0.000000 17 O 2.617576 0.000000 18 H 3.111409 4.355307 0.000000 19 H 4.337975 3.381683 3.724671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6022652 0.5684743 0.5181381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8625995767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129525917667E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023785 -0.000032642 -0.000028269 2 6 0.000006779 0.000003817 0.000032425 3 6 0.000090257 0.000004772 0.000117328 4 6 0.000122580 0.000003847 0.000075754 5 6 0.000109220 -0.000038729 0.000032424 6 6 0.000032388 -0.000045613 -0.000011914 7 1 0.000024079 0.000002387 0.000021318 8 1 -0.000011196 0.000000445 -0.000004422 9 1 -0.000003114 0.000003376 0.000002376 10 6 0.000176929 0.000045933 0.000207686 11 6 0.000154166 0.000026725 0.000078892 12 1 0.000012507 -0.000006102 0.000003839 13 1 0.000000314 -0.000006247 -0.000002846 14 1 0.000014509 0.000001174 0.000005104 15 16 -0.000504307 0.000089726 -0.000360568 16 8 -0.000435176 0.000075545 -0.000052077 17 8 0.000205188 -0.000137697 -0.000146150 18 1 0.000015021 0.000004495 0.000008283 19 1 0.000013639 0.000004788 0.000020818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504307 RMS 0.000121866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027945181 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 10.23607 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725928 -1.194366 -0.541057 2 6 0 1.622404 -1.544428 0.147340 3 6 0 0.793915 -0.553224 0.855731 4 6 0 1.192944 0.874124 0.734116 5 6 0 2.424256 1.166926 -0.019540 6 6 0 3.143951 0.200227 -0.620705 7 1 0 -0.901516 -0.282041 2.137762 8 1 0 3.341675 -1.930248 -1.056265 9 1 0 1.301649 -2.583589 0.219463 10 6 0 -0.269683 -0.952437 1.573525 11 6 0 0.476270 1.877088 1.268466 12 1 0 2.722030 2.214723 -0.070910 13 1 0 4.051752 0.419351 -1.179893 14 1 0 0.751227 2.918129 1.177611 15 16 0 -2.278708 -0.113092 -0.875241 16 8 0 -1.987983 1.264211 -0.863481 17 8 0 -3.188546 -0.975383 -0.233409 18 1 0 -0.442865 1.734206 1.818697 19 1 0 -0.570848 -1.985370 1.670045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468755 1.473329 0.000000 4 C 2.873110 2.525498 1.487056 0.000000 5 C 2.436942 2.832359 2.526465 1.473045 0.000000 6 C 1.458074 2.439021 2.875799 2.469030 1.346799 7 H 4.600734 3.453342 2.142809 2.773752 4.220689 8 H 1.089085 2.133873 3.470303 3.960683 3.392483 9 H 2.130000 1.089927 2.187467 3.497494 3.922210 10 C 3.674734 2.442223 1.343816 2.486003 3.779797 11 C 4.215349 3.778534 2.485491 1.343536 2.440890 12 H 3.441358 3.922758 3.498260 2.187093 1.090499 13 H 2.184034 3.394070 3.962722 3.470308 2.134017 14 H 4.875027 4.662063 3.486506 2.137700 2.701650 15 S 5.131004 4.279377 3.554011 3.951834 4.948589 16 O 5.326304 4.684561 3.741353 3.580891 4.493279 17 O 5.926517 4.859426 4.150234 4.853271 6.011553 18 H 4.917950 4.219979 2.772953 2.142879 3.452725 19 H 4.047639 2.706180 2.139328 3.487639 4.665009 6 7 8 9 10 6 C 0.000000 7 H 4.920115 0.000000 8 H 2.183514 5.560851 0.000000 9 H 3.442324 3.718996 2.493199 0.000000 10 C 4.218552 1.080280 4.573163 2.638793 0.000000 11 C 3.673875 2.704775 5.301955 4.656103 2.942060 12 H 2.130373 4.923632 4.305308 5.012544 4.656760 13 H 1.088489 6.002804 2.457664 4.305684 5.304519 14 H 4.043027 3.727538 5.933582 5.611588 4.022473 15 S 5.437664 3.317136 5.909613 4.485608 3.276757 16 O 5.246690 3.546656 6.216670 5.176873 3.715519 17 O 6.452332 3.366554 6.650763 4.790957 3.432972 18 H 4.600982 2.092228 6.001365 4.923844 2.703360 19 H 4.880994 1.797061 4.769029 2.443010 1.080262 11 12 13 14 15 11 C 0.000000 12 H 2.636544 0.000000 13 H 4.572038 2.494267 0.000000 14 H 1.080566 2.436729 4.763947 0.000000 15 S 4.018234 5.574320 6.360112 4.752159 0.000000 16 O 3.315623 4.869893 6.106743 3.795362 1.407702 17 O 4.880891 6.718488 7.433911 5.715962 1.408297 18 H 1.080731 3.717267 5.560753 1.799589 3.747017 19 H 4.021977 5.613800 5.939129 5.102419 3.591753 16 17 18 19 16 O 0.000000 17 O 2.618038 0.000000 18 H 3.130872 4.369414 0.000000 19 H 4.357385 3.390510 3.724745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5940504 0.5658007 0.5162617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5796909984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130084235269E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022498 -0.000032051 -0.000024838 2 6 0.000007641 0.000002209 0.000033095 3 6 0.000084559 0.000001345 0.000114057 4 6 0.000113182 0.000001583 0.000068876 5 6 0.000100974 -0.000037760 0.000028886 6 6 0.000029682 -0.000043973 -0.000011175 7 1 0.000023701 0.000001769 0.000020229 8 1 -0.000010668 0.000000477 -0.000003854 9 1 -0.000002763 0.000003059 0.000002555 10 6 0.000173737 0.000041388 0.000199776 11 6 0.000138671 0.000023867 0.000065956 12 1 0.000011525 -0.000005817 0.000003397 13 1 0.000000199 -0.000005950 -0.000002630 14 1 0.000012862 0.000001005 0.000003786 15 16 -0.000479103 0.000091404 -0.000335672 16 8 -0.000417300 0.000070871 -0.000040251 17 8 0.000208407 -0.000121892 -0.000149422 18 1 0.000013491 0.000004109 0.000006981 19 1 0.000013700 0.000004357 0.000020247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479103 RMS 0.000115981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030220393 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 10.50544 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724860 -1.196328 -0.542633 2 6 0 1.622969 -1.544734 0.149194 3 6 0 0.799463 -0.552566 0.862056 4 6 0 1.199422 0.874327 0.738100 5 6 0 2.429932 1.165100 -0.017698 6 6 0 3.145979 0.197393 -0.621584 7 1 0 -0.888569 -0.279179 2.153175 8 1 0 3.337004 -1.932889 -1.061114 9 1 0 1.299953 -2.583222 0.221005 10 6 0 -0.260194 -0.950548 1.586243 11 6 0 0.484222 1.878498 1.272103 12 1 0 2.730101 2.212229 -0.068435 13 1 0 4.053072 0.415007 -1.182513 14 1 0 0.760025 2.919178 1.179950 15 16 0 -2.287739 -0.109939 -0.883738 16 8 0 -2.005934 1.269009 -0.865231 17 8 0 -3.182695 -0.984398 -0.237720 18 1 0 -0.434363 1.736966 1.823584 19 1 0 -0.562158 -1.983096 1.684339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.468751 1.473340 0.000000 4 C 2.873125 2.525482 1.487063 0.000000 5 C 2.436982 2.832357 2.526415 1.473070 0.000000 6 C 1.458092 2.438989 2.875720 2.469021 1.346795 7 H 4.600588 3.453316 2.142704 2.773575 4.220317 8 H 1.089066 2.133876 3.470301 3.960668 3.392496 9 H 2.130019 1.089933 2.187465 3.497448 3.922213 10 C 3.674652 2.442226 1.343767 2.485959 3.779599 11 C 4.215244 3.778384 2.485475 1.343514 2.440965 12 H 3.441388 3.922739 3.498181 2.187112 1.090484 13 H 2.184032 3.394029 3.962629 3.470309 2.134014 14 H 4.874962 4.661935 3.486491 2.137689 2.701803 15 S 5.140305 4.291762 3.574148 3.969815 4.963081 16 O 5.344377 4.702674 3.764560 3.605655 4.517301 17 O 5.919214 4.853667 4.153742 4.859016 6.014178 18 H 4.917712 4.219687 2.772872 2.142820 3.452758 19 H 4.047578 2.706216 2.139294 3.487607 4.664833 6 7 8 9 10 6 C 0.000000 7 H 4.919755 0.000000 8 H 2.183525 5.560745 0.000000 9 H 3.442324 3.719076 2.493259 0.000000 10 C 4.218327 1.080279 4.573109 2.638856 0.000000 11 C 3.673842 2.704887 5.301787 4.655875 2.942166 12 H 2.130373 4.923153 4.305316 5.012530 4.656499 13 H 1.088492 6.002377 2.457663 4.305683 5.304245 14 H 4.043070 3.727535 5.933443 5.611373 4.022524 15 S 5.448713 3.348008 5.915433 4.495456 3.304295 16 O 5.267820 3.571577 6.231975 5.191193 3.739487 17 O 6.449504 3.387732 6.639585 4.781297 3.445141 18 H 4.600868 2.092791 6.001044 4.923428 2.703590 19 H 4.880788 1.797133 4.769014 2.443144 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.636739 0.000000 13 H 4.572050 2.494279 0.000000 14 H 1.080543 2.437097 4.764060 0.000000 15 S 4.035506 5.588909 6.369515 4.766888 0.000000 16 O 3.337746 4.894341 6.127115 3.815278 1.407571 17 O 4.891015 6.723708 7.430161 5.726494 1.408177 18 H 1.080723 3.717452 5.560690 1.799570 3.765057 19 H 4.022034 5.613549 5.938862 5.102437 3.616817 16 17 18 19 16 O 0.000000 17 O 2.618470 0.000000 18 H 3.149372 4.382708 0.000000 19 H 4.377326 3.399842 3.724861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5859701 0.5631877 0.5144121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3021842852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130614366075E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.72D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021227 -0.000031546 -0.000021480 2 6 0.000008193 0.000000789 0.000033469 3 6 0.000078785 -0.000001416 0.000110256 4 6 0.000104329 -0.000000222 0.000062408 5 6 0.000093408 -0.000036784 0.000025633 6 6 0.000027350 -0.000042558 -0.000010307 7 1 0.000023182 0.000001263 0.000019031 8 1 -0.000010135 0.000000470 -0.000003299 9 1 -0.000002462 0.000002778 0.000002696 10 6 0.000169395 0.000037666 0.000190739 11 6 0.000124729 0.000021329 0.000054261 12 1 0.000010629 -0.000005555 0.000002991 13 1 0.000000122 -0.000005695 -0.000002404 14 1 0.000011397 0.000000807 0.000002632 15 16 -0.000453178 0.000092419 -0.000309679 16 8 -0.000401082 0.000065504 -0.000029646 17 8 0.000210829 -0.000107054 -0.000152633 18 1 0.000012115 0.000003769 0.000005802 19 1 0.000013621 0.000004035 0.000019531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453178 RMS 0.000110206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032639306 at pt 286 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 10.77482 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723821 -1.198356 -0.544087 2 6 0 1.623585 -1.545134 0.151169 3 6 0 0.805021 -0.552016 0.868408 4 6 0 1.205725 0.874448 0.741893 5 6 0 2.435467 1.163214 -0.015966 6 6 0 3.147958 0.194504 -0.622438 7 1 0 -0.875450 -0.276474 2.168736 8 1 0 3.332405 -1.935583 -1.065765 9 1 0 1.298365 -2.582957 0.222740 10 6 0 -0.250570 -0.948796 1.599080 11 6 0 0.491770 1.879830 1.275231 12 1 0 2.737970 2.209683 -0.066139 13 1 0 4.054362 0.410618 -1.185063 14 1 0 0.768269 2.920170 1.181586 15 16 0 -2.296635 -0.106607 -0.892106 16 8 0 -2.024097 1.273971 -0.866594 17 8 0 -3.176457 -0.993377 -0.242336 18 1 0 -0.426325 1.739637 1.827854 19 1 0 -0.553206 -1.980983 1.698883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468743 1.473351 0.000000 4 C 2.873130 2.525459 1.487067 0.000000 5 C 2.437021 2.832356 2.526358 1.473093 0.000000 6 C 1.458111 2.438959 2.875633 2.469007 1.346793 7 H 4.600438 3.453296 2.142606 2.773408 4.219928 8 H 1.089048 2.133880 3.470296 3.960640 3.392509 9 H 2.130040 1.089939 2.187464 3.497393 3.922216 10 C 3.674567 2.442237 1.343721 2.485917 3.779385 11 C 4.215116 3.778214 2.485459 1.343493 2.441042 12 H 3.441418 3.922719 3.498092 2.187131 1.090468 13 H 2.184029 3.393988 3.962527 3.470307 2.134012 14 H 4.874873 4.661788 3.486474 2.137680 2.701958 15 S 5.149564 4.304173 3.594172 3.987348 4.977234 16 O 5.362754 4.721099 3.787924 3.630234 4.541315 17 O 5.911544 4.847647 4.157008 4.864257 6.016296 18 H 4.917450 4.219375 2.772800 2.142766 3.452794 19 H 4.047508 2.706252 2.139256 3.487571 4.664638 6 7 8 9 10 6 C 0.000000 7 H 4.919378 0.000000 8 H 2.183536 5.560637 0.000000 9 H 3.442326 3.719172 2.493322 0.000000 10 C 4.218088 1.080278 4.573057 2.638938 0.000000 11 C 3.673800 2.705049 5.301589 4.655621 2.942291 12 H 2.130377 4.922645 4.305326 5.012515 4.656212 13 H 1.088494 6.001925 2.457664 4.305685 5.303950 14 H 4.043102 3.727574 5.933272 5.611131 4.022590 15 S 5.459577 3.378961 5.921267 4.505465 3.331917 16 O 5.289141 3.596734 6.247641 5.205890 3.763727 17 O 6.446221 3.409084 6.628051 4.771487 3.457400 18 H 4.600746 2.093470 6.000693 4.922983 2.703867 19 H 4.880562 1.797208 4.768994 2.443294 1.080259 11 12 13 14 15 11 C 0.000000 12 H 2.636947 0.000000 13 H 4.572055 2.494296 0.000000 14 H 1.080522 2.437484 4.764166 0.000000 15 S 4.051972 5.603094 6.378754 4.780712 0.000000 16 O 3.359176 4.918695 6.147720 3.834360 1.407452 17 O 4.900430 6.728378 7.425946 5.736224 1.408066 18 H 1.080714 3.717648 5.560621 1.799548 3.782176 19 H 4.022106 5.613271 5.938567 5.102469 3.642260 16 17 18 19 16 O 0.000000 17 O 2.618873 0.000000 18 H 3.166981 4.395256 0.000000 19 H 4.397717 3.409566 3.725016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5780486 0.5606379 0.5125883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0302802024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000431 -0.000005 0.000360 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131117028993E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019946 -0.000031101 -0.000018175 2 6 0.000008433 -0.000000449 0.000033550 3 6 0.000072947 -0.000003520 0.000105859 4 6 0.000095969 -0.000001587 0.000056274 5 6 0.000086447 -0.000035791 0.000022620 6 6 0.000025359 -0.000041342 -0.000009310 7 1 0.000022508 0.000000866 0.000017735 8 1 -0.000009591 0.000000427 -0.000002759 9 1 -0.000002207 0.000002532 0.000002801 10 6 0.000163789 0.000034696 0.000180597 11 6 0.000112234 0.000019107 0.000043728 12 1 0.000009807 -0.000005315 0.000002612 13 1 0.000000079 -0.000005480 -0.000002167 14 1 0.000010106 0.000000593 0.000001630 15 16 -0.000426428 0.000092834 -0.000282672 16 8 -0.000386261 0.000059272 -0.000020010 17 8 0.000212476 -0.000093026 -0.000155723 18 1 0.000010885 0.000003473 0.000004736 19 1 0.000013393 0.000003811 0.000018674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426428 RMS 0.000104501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035245270 at pt 286 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 11.04419 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722815 -1.200462 -0.545405 2 6 0 1.624236 -1.545624 0.153255 3 6 0 0.810565 -0.551556 0.874752 4 6 0 1.211861 0.874499 0.745487 5 6 0 2.440880 1.161263 -0.014344 6 6 0 3.149904 0.191543 -0.623254 7 1 0 -0.862231 -0.273875 2.184336 8 1 0 3.327883 -1.938353 -1.070187 9 1 0 1.296858 -2.582786 0.224661 10 6 0 -0.240872 -0.947143 1.611954 11 6 0 0.498948 1.881101 1.277865 12 1 0 2.745663 2.207077 -0.064023 13 1 0 4.055645 0.406157 -1.187523 14 1 0 0.776019 2.921116 1.182560 15 16 0 -2.305356 -0.103106 -0.900297 16 8 0 -2.042539 1.279094 -0.867566 17 8 0 -3.169822 -1.002346 -0.247286 18 1 0 -0.418715 1.742244 1.831525 19 1 0 -0.544076 -1.978986 1.713582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346899 0.000000 3 C 2.468730 1.473361 0.000000 4 C 2.873125 2.525428 1.487071 0.000000 5 C 2.437059 2.832356 2.526296 1.473115 0.000000 6 C 1.458130 2.438930 2.875540 2.468987 1.346790 7 H 4.600283 3.453282 2.142513 2.773248 4.219522 8 H 1.089031 2.133884 3.470286 3.960601 3.392521 9 H 2.130064 1.089945 2.187464 3.497328 3.922221 10 C 3.674480 2.442255 1.343679 2.485875 3.779155 11 C 4.214965 3.778025 2.485443 1.343473 2.441121 12 H 3.441449 3.922700 3.497994 2.187149 1.090453 13 H 2.184028 3.393949 3.962416 3.470300 2.134010 14 H 4.874759 4.661621 3.486458 2.137670 2.702114 15 S 5.158744 4.316541 3.613983 4.004389 4.991022 16 O 5.381503 4.739868 3.811450 3.654689 4.565404 17 O 5.903498 4.841340 4.160007 4.869013 6.017927 18 H 4.917166 4.219042 2.772735 2.142717 3.452833 19 H 4.047431 2.706289 2.139215 3.487534 4.664425 6 7 8 9 10 6 C 0.000000 7 H 4.918984 0.000000 8 H 2.183548 5.560527 0.000000 9 H 3.442331 3.719282 2.493389 0.000000 10 C 4.217834 1.080277 4.573006 2.639038 0.000000 11 C 3.673749 2.705258 5.301364 4.655340 2.942433 12 H 2.130383 4.922108 4.305339 5.012501 4.655899 13 H 1.088497 6.001449 2.457668 4.305688 5.303635 14 H 4.043126 3.727652 5.933070 5.610863 4.022670 15 S 5.470232 3.409800 5.927089 4.515561 3.359449 16 O 5.310736 3.622008 6.263741 5.220981 3.788159 17 O 6.442489 3.430515 6.616151 4.761486 3.469664 18 H 4.600615 2.094259 6.000310 4.922508 2.704190 19 H 4.880316 1.797285 4.768971 2.443460 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.637168 0.000000 13 H 4.572056 2.494317 0.000000 14 H 1.080501 2.437892 4.764269 0.000000 15 S 4.067627 5.616859 6.387816 4.793651 0.000000 16 O 3.380006 4.943047 6.168649 3.852729 1.407345 17 O 4.909198 6.732529 7.421273 5.745231 1.407961 18 H 1.080706 3.717857 5.560547 1.799524 3.798366 19 H 4.022191 5.612966 5.938245 5.102513 3.667888 16 17 18 19 16 O 0.000000 17 O 2.619251 0.000000 18 H 3.183772 4.407132 0.000000 19 H 4.418461 3.419557 3.725208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703116 0.5581542 0.5107893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7642079193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131592694574E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018644 -0.000030695 -0.000014926 2 6 0.000008377 -0.000001512 0.000033337 3 6 0.000067079 -0.000004993 0.000100859 4 6 0.000088070 -0.000002541 0.000050438 5 6 0.000080028 -0.000034775 0.000019808 6 6 0.000023677 -0.000040298 -0.000008202 7 1 0.000021675 0.000000572 0.000016362 8 1 -0.000009030 0.000000349 -0.000002229 9 1 -0.000001994 0.000002321 0.000002874 10 6 0.000156907 0.000032395 0.000169465 11 6 0.000101068 0.000017194 0.000034266 12 1 0.000009054 -0.000005096 0.000002260 13 1 0.000000067 -0.000005298 -0.000001917 14 1 0.000008976 0.000000374 0.000000769 15 16 -0.000398904 0.000092798 -0.000254859 16 8 -0.000372597 0.000051962 -0.000011111 17 8 0.000213389 -0.000079650 -0.000158654 18 1 0.000009791 0.000003220 0.000003772 19 1 0.000013012 0.000003670 0.000017688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398904 RMS 0.000098862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038101471 at pt 286 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 11.31356 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721842 -1.202659 -0.546572 2 6 0 1.624905 -1.546200 0.155448 3 6 0 0.816067 -0.551165 0.881054 4 6 0 1.217839 0.874491 0.748874 5 6 0 2.446189 1.159244 -0.012834 6 6 0 3.151835 0.188494 -0.624020 7 1 0 -0.848992 -0.271329 2.199863 8 1 0 3.323448 -1.941223 -1.074344 9 1 0 1.295402 -2.582701 0.226762 10 6 0 -0.231168 -0.945546 1.624780 11 6 0 0.505792 1.882330 1.280022 12 1 0 2.753211 2.204406 -0.062091 13 1 0 4.056948 0.401595 -1.189872 14 1 0 0.783340 2.922030 1.182910 15 16 0 -2.313863 -0.099450 -0.908265 16 8 0 -2.061326 1.284373 -0.868131 17 8 0 -3.162780 -1.011330 -0.252601 18 1 0 -0.411499 1.744818 1.834616 19 1 0 -0.534859 -1.977057 1.728337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346893 0.000000 3 C 2.468711 1.473369 0.000000 4 C 2.873109 2.525391 1.487073 0.000000 5 C 2.437098 2.832357 2.526228 1.473135 0.000000 6 C 1.458149 2.438903 2.875439 2.468961 1.346788 7 H 4.600123 3.453273 2.142426 2.773096 4.219098 8 H 1.089013 2.133888 3.470274 3.960550 3.392533 9 H 2.130092 1.089951 2.187464 3.497255 3.922228 10 C 3.674390 2.442280 1.343640 2.485833 3.778910 11 C 4.214792 3.777816 2.485426 1.343453 2.441202 12 H 3.441482 3.922683 3.497888 2.187169 1.090437 13 H 2.184027 3.393909 3.962296 3.470289 2.134009 14 H 4.874624 4.661436 3.486441 2.137661 2.702274 15 S 5.167806 4.328795 3.633479 4.020894 5.004418 16 O 5.400688 4.759008 3.835132 3.679080 4.589650 17 O 5.895066 4.834720 4.162709 4.873304 6.019087 18 H 4.916860 4.218691 2.772677 2.142673 3.452876 19 H 4.047345 2.706326 2.139173 3.487495 4.664194 6 7 8 9 10 6 C 0.000000 7 H 4.918574 0.000000 8 H 2.183561 5.560417 0.000000 9 H 3.442339 3.719408 2.493460 0.000000 10 C 4.217565 1.080275 4.572957 2.639157 0.000000 11 C 3.673689 2.705512 5.301111 4.655034 2.942592 12 H 2.130391 4.921541 4.305353 5.012488 4.655561 13 H 1.088499 6.000948 2.457674 4.305695 5.303300 14 H 4.043140 3.727767 5.932839 5.610570 4.022763 15 S 5.480653 3.440327 5.932874 4.525662 3.386711 16 O 5.332690 3.647266 6.280349 5.236476 3.812692 17 O 6.438314 3.451926 6.603871 4.751250 3.481843 18 H 4.600477 2.095151 5.999898 4.922005 2.704554 19 H 4.880052 1.797366 4.768945 2.443643 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.637402 0.000000 13 H 4.572052 2.494343 0.000000 14 H 1.080482 2.438320 4.764368 0.000000 15 S 4.082463 5.630187 6.396685 4.805728 0.000000 16 O 3.400325 4.967487 6.189999 3.870505 1.407250 17 O 4.917379 6.736186 7.416151 5.753597 1.407864 18 H 1.080698 3.718079 5.560468 1.799497 3.813622 19 H 4.022289 5.612635 5.937897 5.102567 3.693499 16 17 18 19 16 O 0.000000 17 O 2.619605 0.000000 18 H 3.199809 4.418413 0.000000 19 H 4.439445 3.429681 3.725435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5627863 0.5557401 0.5090142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5042516315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132041752108E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017315 -0.000030309 -0.000011749 2 6 0.000008055 -0.000002411 0.000032862 3 6 0.000061206 -0.000005868 0.000095271 4 6 0.000080617 -0.000003103 0.000044856 5 6 0.000074114 -0.000033733 0.000017195 6 6 0.000022265 -0.000039396 -0.000006996 7 1 0.000020689 0.000000380 0.000014938 8 1 -0.000008455 0.000000241 -0.000001719 9 1 -0.000001828 0.000002142 0.000002902 10 6 0.000148840 0.000030673 0.000157572 11 6 0.000091111 0.000015581 0.000025785 12 1 0.000008357 -0.000004898 0.000001927 13 1 0.000000083 -0.000005149 -0.000001658 14 1 0.000007998 0.000000158 0.000000041 15 16 -0.000370884 0.000092480 -0.000226613 16 8 -0.000359807 0.000043399 -0.000002751 17 8 0.000213646 -0.000066790 -0.000161351 18 1 0.000008823 0.000003009 0.000002896 19 1 0.000012486 0.000003595 0.000016591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370884 RMS 0.000093327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041276037 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 11.58293 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720906 -1.204960 -0.547572 2 6 0 1.625573 -1.546854 0.157738 3 6 0 0.821500 -0.550821 0.887274 4 6 0 1.223667 0.874438 0.752042 5 6 0 2.451413 1.157150 -0.011436 6 6 0 3.153766 0.185341 -0.624724 7 1 0 -0.835817 -0.268779 2.215202 8 1 0 3.319107 -1.944217 -1.078201 9 1 0 1.293965 -2.582692 0.229034 10 6 0 -0.221530 -0.943961 1.637473 11 6 0 0.512339 1.883536 1.281712 12 1 0 2.760643 2.201661 -0.060347 13 1 0 4.058297 0.396901 -1.192088 14 1 0 0.790294 2.922927 1.182670 15 16 0 -2.322115 -0.095649 -0.915966 16 8 0 -2.080519 1.289800 -0.868261 17 8 0 -3.155318 -1.020358 -0.258308 18 1 0 -0.404644 1.747393 1.837139 19 1 0 -0.525651 -1.975146 1.743048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468689 1.473377 0.000000 4 C 2.873085 2.525348 1.487074 0.000000 5 C 2.437136 2.832361 2.526155 1.473155 0.000000 6 C 1.458169 2.438876 2.875332 2.468931 1.346787 7 H 4.599960 3.453270 2.142344 2.772951 4.218657 8 H 1.088996 2.133893 3.470257 3.960489 3.392544 9 H 2.130123 1.089958 2.187466 3.497175 3.922236 10 C 3.674298 2.442311 1.343603 2.485791 3.778649 11 C 4.214600 3.777589 2.485408 1.343434 2.441285 12 H 3.441516 3.922666 3.497773 2.187188 1.090421 13 H 2.184027 3.393870 3.962168 3.470275 2.134009 14 H 4.874468 4.661235 3.486424 2.137652 2.702438 15 S 5.176712 4.340862 3.652557 4.036817 5.017395 16 O 5.420365 4.778536 3.858951 3.703452 4.614125 17 O 5.886234 4.827754 4.165081 4.877148 6.019794 18 H 4.916532 4.218321 2.772626 2.142634 3.452922 19 H 4.047253 2.706364 2.139128 3.487454 4.663947 6 7 8 9 10 6 C 0.000000 7 H 4.918147 0.000000 8 H 2.183574 5.560305 0.000000 9 H 3.442349 3.719547 2.493534 0.000000 10 C 4.217283 1.080273 4.572910 2.639293 0.000000 11 C 3.673622 2.705806 5.300833 4.654704 2.942766 12 H 2.130402 4.920947 4.305370 5.012476 4.655200 13 H 1.088502 6.000425 2.457683 4.305704 5.302946 14 H 4.043147 3.727914 5.932581 5.610254 4.022866 15 S 5.490815 3.470341 5.938595 4.535686 3.413523 16 O 5.355080 3.672356 6.297532 5.252371 3.837217 17 O 6.433701 3.473213 6.591200 4.740729 3.493843 18 H 4.600331 2.096138 5.999459 4.921475 2.704956 19 H 4.879770 1.797449 4.768917 2.443840 1.080268 11 12 13 14 15 11 C 0.000000 12 H 2.637650 0.000000 13 H 4.572044 2.494374 0.000000 14 H 1.080463 2.438768 4.764464 0.000000 15 S 4.096473 5.643062 6.405350 4.816966 0.000000 16 O 3.420208 4.992101 6.211859 3.887800 1.407165 17 O 4.925035 6.739376 7.410587 5.761403 1.407774 18 H 1.080690 3.718313 5.560385 1.799468 3.827935 19 H 4.022398 5.612279 5.937525 5.102632 3.718891 16 17 18 19 16 O 0.000000 17 O 2.619936 0.000000 18 H 3.215142 4.429171 0.000000 19 H 4.460541 3.439796 3.725694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5555014 0.5533997 0.5072628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2507912082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000409 -0.000024 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132464652397E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015980 -0.000029918 -0.000008678 2 6 0.000007463 -0.000003147 0.000032117 3 6 0.000055428 -0.000006206 0.000089205 4 6 0.000073596 -0.000003329 0.000039525 5 6 0.000068653 -0.000032662 0.000014758 6 6 0.000021111 -0.000038617 -0.000005705 7 1 0.000019572 0.000000271 0.000013496 8 1 -0.000007865 0.000000103 -0.000001232 9 1 -0.000001692 0.000001997 0.000002908 10 6 0.000139715 0.000029449 0.000145133 11 6 0.000082261 0.000014261 0.000018194 12 1 0.000007718 -0.000004720 0.000001617 13 1 0.000000120 -0.000005026 -0.000001391 14 1 0.000007150 -0.000000042 -0.000000578 15 16 -0.000342650 0.000092132 -0.000198304 16 8 -0.000347690 0.000033402 0.000005226 17 8 0.000213285 -0.000054357 -0.000163819 18 1 0.000007969 0.000002836 0.000002106 19 1 0.000011836 0.000003573 0.000015423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347690 RMS 0.000087950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044851152 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 11.85229 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720007 -1.207376 -0.548390 2 6 0 1.626218 -1.547580 0.160116 3 6 0 0.826830 -0.550500 0.893375 4 6 0 1.229350 0.874355 0.754977 5 6 0 2.456568 1.154979 -0.010154 6 6 0 3.155715 0.182067 -0.625350 7 1 0 -0.822793 -0.266169 2.230241 8 1 0 3.314869 -1.947359 -1.081720 9 1 0 1.292514 -2.582749 0.231468 10 6 0 -0.212031 -0.942345 1.649947 11 6 0 0.518621 1.884742 1.282942 12 1 0 2.767988 2.198834 -0.058797 13 1 0 4.059720 0.392045 -1.194143 14 1 0 0.796944 2.923821 1.181867 15 16 0 -2.330072 -0.091715 -0.923357 16 8 0 -2.100169 1.295360 -0.867916 17 8 0 -3.147425 -1.029455 -0.264441 18 1 0 -0.398118 1.750003 1.839097 19 1 0 -0.516551 -1.973203 1.757614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468662 1.473384 0.000000 4 C 2.873052 2.525299 1.487074 0.000000 5 C 2.437174 2.832366 2.526078 1.473173 0.000000 6 C 1.458189 2.438851 2.875219 2.468896 1.346785 7 H 4.599792 3.453272 2.142267 2.772812 4.218203 8 H 1.088980 2.133898 3.470238 3.960419 3.392556 9 H 2.130156 1.089965 2.187469 3.497088 3.922246 10 C 3.674204 2.442349 1.343568 2.485750 3.778376 11 C 4.214389 3.777347 2.485390 1.343416 2.441371 12 H 3.441551 3.922650 3.497652 2.187208 1.090405 13 H 2.184027 3.393832 3.962033 3.470257 2.134009 14 H 4.874295 4.661020 3.486406 2.137644 2.702604 15 S 5.185422 4.352664 3.671107 4.052108 5.029921 16 O 5.440577 4.798450 3.882869 3.727831 4.638891 17 O 5.876993 4.820412 4.167090 4.880560 6.020062 18 H 4.916187 4.217935 2.772581 2.142599 3.452972 19 H 4.047154 2.706403 2.139081 3.487412 4.663686 6 7 8 9 10 6 C 0.000000 7 H 4.917707 0.000000 8 H 2.183589 5.560191 0.000000 9 H 3.442363 3.719700 2.493612 0.000000 10 C 4.216988 1.080271 4.572863 2.639444 0.000000 11 C 3.673547 2.706138 5.300531 4.654352 2.942952 12 H 2.130414 4.920329 4.305389 5.012466 4.654818 13 H 1.088504 5.999882 2.457693 4.305717 5.302575 14 H 4.043149 3.728092 5.932299 5.609917 4.022980 15 S 5.500692 3.499643 5.944228 4.545547 3.439703 16 O 5.377971 3.697112 6.315344 5.268650 3.861609 17 O 6.428655 3.494275 6.578125 4.729874 3.505568 18 H 4.600180 2.097210 5.998995 4.920920 2.705392 19 H 4.879472 1.797534 4.768885 2.444052 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637910 0.000000 13 H 4.572032 2.494408 0.000000 14 H 1.080446 2.439235 4.764559 0.000000 15 S 4.109645 5.655466 6.413796 4.827385 0.000000 16 O 3.439712 5.016961 6.234311 3.904710 1.407091 17 O 4.932223 6.742125 7.404589 5.768729 1.407690 18 H 1.080682 3.718559 5.560299 1.799437 3.841292 19 H 4.022517 5.611902 5.937132 5.102705 3.743856 16 17 18 19 16 O 0.000000 17 O 2.620246 0.000000 18 H 3.229799 4.439476 0.000000 19 H 4.481602 3.449763 3.725981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5484876 0.5511381 0.5055357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0043049141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 IRC.chk" B after Tr= 0.000400 -0.000028 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132862015064E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.48D-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 -0.000014650 -0.000029506 -0.000005753 2 6 0.000006644 -0.000003729 0.000031149 3 6 0.000049791 -0.000006070 0.000082765 4 6 0.000067005 -0.000003253 0.000034441 5 6 0.000063633 -0.000031569 0.000012515 6 6 0.000020164 -0.000037937 -0.000004368 7 1 0.000018340 0.000000238 0.000012059 8 1 -0.000007265 -0.000000057 -0.000000777 9 1 -0.000001591 0.000001886 0.000002879 10 6 0.000129772 0.000028642 0.000132462 11 6 0.000074403 0.000013220 0.000011396 12 1 0.000007133 -0.000004559 0.000001334 13 1 0.000000178 -0.000004928 -0.000001117 14 1 0.000006427 -0.000000219 -0.000001098 15 16 -0.000314669 0.000091964 -0.000170384 16 8 -0.000336017 0.000021821 0.000012948 17 8 0.000212411 -0.000042236 -0.000166039 18 1 0.000007217 0.000002699 0.000001389 19 1 0.000011074 0.000003596 0.000014200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336017 RMS 0.000082816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048934647 at pt 381 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 12.12166 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001429 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.12166 2 -0.00952 -11.85229 3 -0.00948 -11.58293 4 -0.00943 -11.31356 5 -0.00938 -11.04419 6 -0.00933 -10.77482 7 -0.00928 -10.50544 8 -0.00922 -10.23607 9 -0.00917 -9.96671 10 -0.00910 -9.69734 11 -0.00904 -9.42797 12 -0.00897 -9.15861 13 -0.00890 -8.88924 14 -0.00882 -8.61987 15 -0.00874 -8.35049 16 -0.00865 -8.08111 17 -0.00856 -7.81173 18 -0.00846 -7.54235 19 -0.00835 -7.27296 20 -0.00823 -7.00357 21 -0.00811 -6.73418 22 -0.00798 -6.46479 23 -0.00784 -6.19540 24 -0.00768 -5.92601 25 -0.00752 -5.65662 26 -0.00735 -5.38723 27 -0.00716 -5.11784 28 -0.00695 -4.84846 29 -0.00673 -4.57907 30 -0.00649 -4.30969 31 -0.00623 -4.04031 32 -0.00595 -3.77093 33 -0.00564 -3.50155 34 -0.00531 -3.23217 35 -0.00494 -2.96280 36 -0.00455 -2.69343 37 -0.00411 -2.42407 38 -0.00365 -2.15471 39 -0.00315 -1.88535 40 -0.00262 -1.61599 41 -0.00207 -1.34664 42 -0.00151 -1.07729 43 -0.00098 -0.80794 44 -0.00050 -0.53861 45 -0.00014 -0.26932 46 0.00000 0.00000 47 -0.00020 0.26931 48 -0.00092 0.53856 49 -0.00239 0.80787 50 -0.00481 1.07720 51 -0.00832 1.34655 52 -0.01290 1.61592 53 -0.01839 1.88529 54 -0.02451 2.15466 55 -0.03096 2.42402 56 -0.03740 2.69338 57 -0.04352 2.96271 58 -0.04903 3.23195 59 -0.05371 3.50098 60 -0.05745 3.76957 61 -0.06033 4.03775 62 -0.06255 4.30604 63 -0.06428 4.57438 64 -0.06564 4.84275 65 -0.06676 5.11142 66 -0.06768 5.38036 67 -0.06846 5.64939 68 -0.06912 5.91842 69 -0.06968 6.18740 70 -0.07015 6.45633 71 -0.07056 6.72528 72 -0.07093 6.99431 73 -0.07126 7.26344 74 -0.07156 7.53265 75 -0.07184 7.80190 76 -0.07210 8.07119 77 -0.07234 8.34049 78 -0.07257 8.60981 79 -0.07279 8.87914 80 -0.07299 9.14848 81 -0.07318 9.41783 82 -0.07336 9.68718 83 -0.07354 9.95654 84 -0.07370 10.22592 85 -0.07385 10.49529 86 -0.07400 10.76467 87 -0.07414 11.03406 88 -0.07427 11.30345 89 -0.07439 11.57283 90 -0.07450 11.84222 91 -0.07460 12.11161 92 -0.07470 12.38100 93 -0.07479 12.65039 94 -0.07487 12.91978 95 -0.07494 13.18917 96 -0.07500 13.45856 97 -0.07506 13.72795 98 -0.07510 13.99734 99 -0.07514 14.26674 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720007 -1.207376 -0.548390 2 6 0 1.626218 -1.547580 0.160116 3 6 0 0.826830 -0.550500 0.893375 4 6 0 1.229350 0.874355 0.754977 5 6 0 2.456568 1.154979 -0.010154 6 6 0 3.155715 0.182067 -0.625350 7 1 0 -0.822793 -0.266169 2.230241 8 1 0 3.314869 -1.947359 -1.081720 9 1 0 1.292514 -2.582749 0.231468 10 6 0 -0.212031 -0.942345 1.649947 11 6 0 0.518621 1.884742 1.282942 12 1 0 2.767988 2.198834 -0.058797 13 1 0 4.059720 0.392045 -1.194143 14 1 0 0.796944 2.923821 1.181867 15 16 0 -2.330072 -0.091715 -0.923357 16 8 0 -2.100169 1.295360 -0.867916 17 8 0 -3.147425 -1.029455 -0.264441 18 1 0 -0.398118 1.750003 1.839097 19 1 0 -0.516551 -1.973203 1.757614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468662 1.473384 0.000000 4 C 2.873052 2.525299 1.487074 0.000000 5 C 2.437174 2.832366 2.526078 1.473173 0.000000 6 C 1.458189 2.438851 2.875219 2.468896 1.346785 7 H 4.599792 3.453272 2.142267 2.772812 4.218203 8 H 1.088980 2.133898 3.470238 3.960419 3.392556 9 H 2.130156 1.089965 2.187469 3.497088 3.922246 10 C 3.674204 2.442349 1.343568 2.485750 3.778376 11 C 4.214389 3.777347 2.485390 1.343416 2.441371 12 H 3.441551 3.922650 3.497652 2.187208 1.090405 13 H 2.184027 3.393832 3.962033 3.470257 2.134009 14 H 4.874295 4.661020 3.486406 2.137644 2.702604 15 S 5.185422 4.352664 3.671107 4.052108 5.029921 16 O 5.440577 4.798450 3.882869 3.727831 4.638891 17 O 5.876993 4.820412 4.167090 4.880560 6.020062 18 H 4.916187 4.217935 2.772581 2.142599 3.452972 19 H 4.047154 2.706403 2.139081 3.487412 4.663686 6 7 8 9 10 6 C 0.000000 7 H 4.917707 0.000000 8 H 2.183589 5.560191 0.000000 9 H 3.442363 3.719700 2.493612 0.000000 10 C 4.216988 1.080271 4.572863 2.639444 0.000000 11 C 3.673547 2.706138 5.300531 4.654352 2.942952 12 H 2.130414 4.920329 4.305389 5.012466 4.654818 13 H 1.088504 5.999882 2.457693 4.305717 5.302575 14 H 4.043149 3.728092 5.932299 5.609917 4.022980 15 S 5.500692 3.499643 5.944228 4.545547 3.439703 16 O 5.377971 3.697112 6.315344 5.268650 3.861609 17 O 6.428655 3.494275 6.578125 4.729874 3.505568 18 H 4.600180 2.097210 5.998995 4.920920 2.705392 19 H 4.879472 1.797534 4.768885 2.444052 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637910 0.000000 13 H 4.572032 2.494408 0.000000 14 H 1.080446 2.439235 4.764559 0.000000 15 S 4.109645 5.655466 6.413796 4.827385 0.000000 16 O 3.439712 5.016961 6.234311 3.904710 1.407091 17 O 4.932223 6.742125 7.404589 5.768729 1.407690 18 H 1.080682 3.718559 5.560299 1.799437 3.841292 19 H 4.022517 5.611902 5.937132 5.102705 3.743856 16 17 18 19 16 O 0.000000 17 O 2.620246 0.000000 18 H 3.229799 4.439476 0.000000 19 H 4.481602 3.449763 3.725981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5484876 0.5511381 0.5055357 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52773 -0.52335 -0.50564 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39980 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03924 Alpha virt. eigenvalues -- 0.09441 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21171 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21964 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 1 1 C 1S 0.00047 -0.00167 0.33618 0.37055 -0.17394 2 1PX -0.00041 0.00043 -0.07568 -0.00356 0.09959 3 1PY 0.00016 -0.00057 0.07558 0.06485 0.09169 4 1PZ 0.00024 -0.00034 0.06445 0.01261 -0.05578 5 2 C 1S 0.00183 -0.00153 0.35225 0.13572 -0.37736 6 1PX -0.00111 -0.00026 0.03267 0.15540 0.02772 7 1PY 0.00075 -0.00099 0.11395 0.00318 -0.01095 8 1PZ 0.00048 0.00010 -0.00441 -0.10905 -0.02395 9 3 C 1S 0.00643 -0.00295 0.39371 -0.30492 -0.30154 10 1PX -0.00367 -0.00047 0.05092 0.13525 0.05267 11 1PY 0.00053 -0.00185 0.02767 -0.06451 0.19655 12 1PZ -0.00009 0.00063 -0.03498 -0.10614 -0.01628 13 4 C 1S 0.00385 -0.00533 0.38986 -0.29952 0.30710 14 1PX -0.00204 0.00121 0.02754 0.14920 0.05658 15 1PY -0.00083 -0.00012 -0.05774 -0.03275 0.19507 16 1PZ 0.00025 0.00030 -0.02544 -0.10126 -0.02115 17 5 C 1S 0.00078 -0.00284 0.34854 0.13740 0.38019 18 1PX -0.00061 0.00091 -0.03775 0.12331 -0.03274 19 1PY -0.00027 0.00062 -0.11144 -0.10143 0.00984 20 1PZ 0.00023 -0.00031 0.00759 -0.09679 0.01988 21 6 C 1S 0.00035 -0.00193 0.33320 0.36821 0.17402 22 1PX -0.00031 0.00079 -0.10424 -0.04047 -0.03153 23 1PY -0.00003 -0.00007 -0.01364 -0.05045 0.13788 24 1PZ 0.00016 -0.00048 0.06763 0.01929 0.04072 25 7 H 1S 0.00616 0.00045 0.06764 -0.14910 -0.08898 26 8 H 1S 0.00006 -0.00043 0.09944 0.14388 -0.07032 27 9 H 1S 0.00087 -0.00017 0.11036 0.03127 -0.17436 28 10 C 1S 0.00875 0.00085 0.18957 -0.33641 -0.30290 29 1PX -0.00222 -0.00186 0.08298 -0.07286 -0.08441 30 1PY 0.00210 -0.00146 0.03579 -0.06505 0.02141 31 1PZ -0.00341 -0.00007 -0.06028 0.05113 0.06867 32 11 C 1S 0.00335 -0.00439 0.18746 -0.33189 0.30927 33 1PX -0.00078 0.00031 0.05328 -0.03031 0.08661 34 1PY -0.00167 0.00154 -0.08338 0.10053 -0.03994 35 1PZ -0.00039 0.00107 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21 6 C 1S -0.07935 0.11668 -0.29723 -0.00258 -0.07310 22 1PX 0.04958 0.17694 -0.05692 -0.34633 -0.09330 23 1PY -0.12388 -0.14463 -0.16135 -0.12149 0.07357 24 1PZ -0.05184 -0.14087 0.01235 0.21323 0.07327 25 7 H 1S 0.40459 0.12500 -0.23121 -0.13691 0.17763 26 8 H 1S 0.15055 0.19842 0.34615 -0.20180 -0.07859 27 9 H 1S -0.16293 0.33844 -0.17629 0.23980 -0.20169 28 10 C 1S -0.02897 0.01741 0.13713 0.09046 0.06064 29 1PX 0.15110 0.04638 -0.15114 -0.11296 -0.01706 30 1PY -0.38558 -0.10434 0.04028 -0.04641 -0.34892 31 1PZ -0.17159 -0.05184 0.12604 0.08600 -0.03283 32 11 C 1S -0.01794 -0.00697 0.15101 -0.01000 -0.08391 33 1PX 0.24197 -0.26647 -0.18274 0.02579 -0.21206 34 1PY 0.12947 -0.16249 0.18509 -0.06521 -0.31351 35 1PZ -0.14133 0.15364 0.12487 -0.01896 0.11044 36 12 H 1S -0.29122 -0.28186 -0.06239 -0.33723 0.19666 37 13 H 1S 0.01893 -0.24465 0.26855 0.35606 0.12900 38 14 H 1S -0.17330 0.25229 -0.20260 0.06431 0.38196 39 15 S 1S -0.00060 0.00007 0.00106 0.00037 0.00030 40 1PX -0.00057 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0.00003 0.00001 -0.00003 22 1PX -0.04461 -0.08589 -0.00002 0.00000 0.00001 23 1PY -0.11349 0.01951 0.00002 0.00000 0.00000 24 1PZ 0.01070 0.06111 0.00002 -0.00002 0.00001 25 7 H 1S 0.18567 0.41018 -0.00039 -0.00126 -0.00109 26 8 H 1S 0.13891 -0.04458 -0.00001 0.00000 0.00001 27 9 H 1S -0.03970 -0.01445 0.00002 0.00017 -0.00011 28 10 C 1S -0.38992 -0.40764 0.00026 0.00022 0.00058 29 1PX 0.03885 0.12025 0.00038 0.00034 0.00074 30 1PY 0.14771 -0.01878 -0.00025 0.00009 -0.00058 31 1PZ -0.01924 -0.10549 0.00061 0.00073 0.00193 32 11 C 1S -0.40441 0.39010 0.00117 0.00004 -0.00027 33 1PX -0.01092 -0.13299 -0.00013 -0.00024 -0.00019 34 1PY -0.10679 0.05730 0.00012 -0.00007 0.00003 35 1PZ 0.00535 0.08161 0.00095 -0.00013 -0.00034 36 12 H 1S -0.06185 0.01204 0.00002 0.00001 0.00001 37 13 H 1S 0.15514 0.05055 0.00000 -0.00001 0.00001 38 14 H 1S 0.37533 -0.25854 -0.00077 0.00013 0.00023 39 15 S 1S -0.00123 -0.00087 0.12622 0.00063 -0.08490 40 1PX -0.00083 0.00040 -0.00576 0.02643 0.03356 41 1PY 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851860 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842794 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.854299 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.570552 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576596 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840999 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.837130 Mulliken charges: 1 1 C -0.123532 2 C -0.188115 3 C 0.069085 4 C 0.031980 5 C -0.149586 6 C -0.155880 7 H 0.161984 8 H 0.145167 9 H 0.152479 10 C -0.389899 11 C -0.330090 12 H 0.150638 13 H 0.148140 14 H 0.157206 15 S 1.145701 16 O -0.570552 17 O -0.576596 18 H 0.159001 19 H 0.162870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021635 2 C -0.035635 3 C 0.069085 4 C 0.031980 5 C 0.001053 6 C -0.007740 10 C -0.065046 11 C -0.013883 15 S 1.145701 16 O -0.570552 17 O -0.576596 APT charges: 1 1 C -0.123532 2 C -0.188115 3 C 0.069085 4 C 0.031980 5 C -0.149586 6 C -0.155880 7 H 0.161984 8 H 0.145167 9 H 0.152479 10 C -0.389899 11 C -0.330090 12 H 0.150638 13 H 0.148140 14 H 0.157206 15 S 1.145701 16 O -0.570552 17 O -0.576596 18 H 0.159001 19 H 0.162870 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021635 2 C -0.035635 3 C 0.069085 4 C 0.031980 5 C 0.001053 6 C -0.007740 10 C -0.065046 11 C -0.013883 15 S 1.145701 16 O -0.570552 17 O -0.576596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1782 Y= 0.1589 Z= -1.4940 Tot= 1.9093 N-N= 3.220043049141D+02 E-N=-5.727447290310D+02 KE=-3.406285657968D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.191309 -0.896645 2 O -1.120925 -0.872168 3 O -1.089567 -1.101303 4 O -1.012284 -1.020377 5 O -0.989848 -1.003146 6 O -0.902549 -0.908382 7 O -0.835592 -0.851823 8 O -0.766888 -0.772543 9 O -0.739160 -0.583813 10 O -0.719346 -0.733089 11 O -0.628387 -0.623457 12 O -0.604662 -0.575765 13 O -0.592106 -0.610117 14 O -0.562760 -0.378571 15 O -0.547151 -0.369386 16 O -0.543875 -0.359163 17 O -0.527734 -0.524407 18 O -0.523354 -0.497284 19 O -0.505642 -0.527438 20 O -0.492483 -0.492126 21 O -0.486080 -0.487840 22 O -0.448117 -0.440123 23 O -0.443401 -0.269145 24 O -0.442644 -0.262544 25 O -0.426345 -0.439253 26 O -0.399805 -0.419022 27 O -0.397838 -0.415772 28 O -0.355254 -0.238354 29 O -0.318693 -0.358371 30 V -0.028058 -0.309538 31 V -0.016918 -0.114784 32 V 0.013919 -0.075600 33 V 0.038142 -0.271292 34 V 0.039235 -0.269356 35 V 0.094406 -0.236245 36 V 0.108412 -0.000175 37 V 0.140478 -0.217015 38 V 0.143307 -0.212607 39 V 0.154499 -0.227159 40 V 0.167847 -0.196064 41 V 0.189319 -0.199381 42 V 0.196961 -0.212801 43 V 0.198764 -0.222325 44 V 0.211707 -0.207874 45 V 0.215167 -0.222588 46 V 0.218268 -0.240287 47 V 0.219635 -0.233152 48 V 0.222883 -0.222096 49 V 0.224292 -0.201864 50 V 0.227988 -0.219442 51 V 0.229133 -0.251689 52 V 0.240627 -0.246334 53 V 0.300768 -0.040124 54 V 0.308847 -0.111754 55 V 0.312282 -0.083025 56 V 0.323353 -0.089591 57 V 0.350214 -0.034483 Total kinetic energy from orbitals=-3.406285657968D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.240 13.845 114.533 -39.662 -1.424 43.591 This type of calculation cannot be archived. A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 4 minutes 58.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:03:25 2018.