Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6872. 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 02-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall,maxcycle=50) pm6 geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/6=50,10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/6=50,10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/6=50,10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71867 -1.13963 -0.45113 C -1.56555 -1.5553 0.12466 C -0.58462 -0.60639 0.64638 C -0.88542 0.8155 0.51378 C -2.13045 1.19736 -0.14342 C -3.01055 0.27154 -0.59295 H 0.88967 -2.09548 1.12563 H -3.45773 -1.84901 -0.824 H -1.33692 -2.61444 0.23615 C 0.63159 -1.04429 1.10575 C 0.04281 1.76577 0.85102 H -2.32791 2.26486 -0.24807 H -3.94754 0.55288 -1.06827 H 0.86722 1.5928 1.53316 H -0.06671 2.80525 0.56458 H 1.24719 -0.46866 1.78919 O 1.45939 1.18652 -0.55401 S 1.98395 -0.16857 -0.60378 O 3.25495 -0.65133 -0.16754 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 = 100 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 = 50 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 -2.718671 -1.139628 -0.451128 2 6 0 -1.565547 -1.555298 0.124659 3 6 0 -0.584620 -0.606388 0.646379 4 6 0 -0.885416 0.815498 0.513777 5 6 0 -2.130453 1.197358 -0.143422 6 6 0 -3.010552 0.271544 -0.592951 7 1 0 0.889667 -2.095481 1.125633 8 1 0 -3.457726 -1.849008 -0.823995 9 1 0 -1.336918 -2.614436 0.236154 10 6 0 0.631590 -1.044288 1.105753 11 6 0 0.042814 1.765767 0.851021 12 1 0 -2.327905 2.264858 -0.248067 13 1 0 -3.947538 0.552882 -1.068274 14 1 0 0.867217 1.592797 1.533160 15 1 0 -0.066711 2.805254 0.564579 16 1 0 1.247186 -0.468663 1.789185 17 8 0 1.459386 1.186521 -0.554007 18 16 0 1.983948 -0.168569 -0.603782 19 8 0 3.254950 -0.651330 -0.167542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458260 1.461109 0.000000 4 C 2.848576 2.496931 1.459391 0.000000 5 C 2.429442 2.822783 2.503375 1.458713 0.000000 6 C 1.448004 2.437284 2.862141 2.457018 1.354172 7 H 4.052152 2.705887 2.149559 3.463970 4.644827 8 H 1.090161 2.136949 3.458445 3.937766 3.391929 9 H 2.134633 1.089255 2.183230 3.470645 3.911975 10 C 3.695567 2.459896 1.371841 2.471952 3.770185 11 C 4.214583 3.760838 2.462249 1.370531 2.456643 12 H 3.432850 3.913273 3.476080 2.182161 1.090639 13 H 2.180728 3.397263 3.948817 3.456652 2.138340 14 H 4.925661 4.220512 2.780400 2.171418 3.457358 15 H 4.860725 4.631895 3.451698 2.152205 2.710282 16 H 4.604044 3.444255 2.163443 2.797092 4.233089 17 O 4.783065 4.138645 2.972105 2.603059 3.613259 18 S 4.804257 3.879763 2.890005 3.232735 4.359585 19 O 6.000250 4.913220 3.925148 4.445043 5.693926 6 7 8 9 10 6 C 0.000000 7 H 4.875248 0.000000 8 H 2.179469 4.770914 0.000000 9 H 3.437637 2.453195 2.491510 0.000000 10 C 4.228736 1.082592 4.592821 2.663943 0.000000 11 C 3.693346 3.962551 5.303401 4.633347 2.882352 12 H 2.135006 5.590383 4.304890 5.002403 4.641324 13 H 1.087670 5.935116 2.463466 4.306829 5.314674 14 H 4.615534 3.710792 6.008938 4.923540 2.681868 15 H 4.052871 5.024604 5.923620 5.576229 3.949616 16 H 4.934654 1.792947 5.556101 3.700519 1.085072 17 O 4.562789 3.730591 5.784922 4.784448 2.901131 18 S 5.013865 2.810928 5.699490 4.209027 2.349099 19 O 6.347376 3.058175 6.850210 5.010190 2.942399 11 12 13 14 15 11 C 0.000000 12 H 2.660337 0.000000 13 H 4.591045 2.495358 0.000000 14 H 1.083915 3.719306 5.570525 0.000000 15 H 1.083779 2.462807 4.774956 1.811194 0.000000 16 H 2.706167 4.940021 6.016127 2.111763 3.734236 17 O 2.077572 3.949681 5.468162 2.207259 2.490081 18 S 3.102597 4.963887 5.993227 2.985970 3.796563 19 O 4.147004 6.299120 7.357804 3.691851 4.849475 16 17 18 19 16 H 0.000000 17 O 2.876667 0.000000 18 S 2.521739 1.453930 0.000000 19 O 2.809495 2.598288 1.427869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112795 0.6908530 0.5919406 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.137543635418 -2.153584813368 -0.852508370876 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.958455078161 -2.939087275025 0.235571369999 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.104771691808 -1.145907250268 1.221479288048 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.673193753675 1.541067881916 0.970897823376 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 -4.025972708985 2.262678703020 -0.271028301431 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.689118788811 0.513143793028 -1.120515000221 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.681226979466 -3.959885206665 2.127138096138 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 -6.534155182558 -3.494118737515 -1.557124884867 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 -2.526408882125 -4.940568031957 0.446266385185 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 1.193532128269 -1.973418323859 2.089570340617 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 0.080906734653 3.336816044487 1.608196623334 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 -4.399102913375 4.279961349875 -0.468778692607 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 -7.459765719159 1.044795563802 -2.018745294882 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.638802627783 3.009950115282 2.897252517895 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -0.126065520051 5.301161793182 1.066899690378 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 2.356839976769 -0.885644718617 3.381069651067 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 2.757839862167 2.242199740918 -1.046921505702 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 S18 Shell 18 SPD 6 bf 45 - 53 3.749118381886 -0.318549244494 -1.140982623966 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 O19 Shell 19 SP 6 bf 54 - 57 6.150964076236 -1.230835322132 -0.316608495756 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3148968419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778124927E-02 A.U. after 21 cycles NFock= 20 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-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=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14891 2 1PX 0.00532 0.08267 -0.03733 0.01594 -0.09562 3 1PY 0.00230 0.06404 -0.03371 0.06207 0.10133 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04710 5 2 C 1S 0.02044 0.31353 -0.15230 0.15301 -0.36896 6 1PX 0.01010 -0.00935 0.02580 -0.16206 -0.04616 7 1PY 0.00878 0.11234 -0.04611 0.01499 -0.01341 8 1PZ 0.00328 -0.00477 0.01082 -0.07969 -0.02225 9 3 C 1S 0.06748 0.38694 -0.10602 -0.27093 -0.31981 10 1PX 0.02935 -0.04239 0.05034 -0.15111 -0.04395 11 1PY 0.00787 0.04434 0.00588 -0.07190 0.19086 12 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00617 13 4 C 1S 0.04703 0.38664 -0.09381 -0.29620 0.27745 14 1PX 0.02075 -0.01402 0.05369 -0.17129 -0.05059 15 1PY -0.01160 -0.05883 0.02785 -0.02851 0.20612 16 1PZ 0.00198 -0.02346 0.01597 -0.07352 -0.03552 17 5 C 1S 0.01234 0.31333 -0.14636 0.12576 0.39193 18 1PX 0.00714 0.03505 0.00818 -0.14047 0.02508 19 1PY -0.00487 -0.10196 0.05335 -0.09072 0.00508 20 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 21 6 C 1S 0.00692 0.28449 -0.16339 0.35599 0.19453 22 1PX 0.00475 0.10053 -0.04688 0.03778 0.05232 23 1PY -0.00079 -0.01982 0.01452 -0.06050 0.13277 24 1PZ 0.00206 0.05062 -0.02434 0.01931 0.02718 25 7 H 1S 0.03373 0.05443 -0.01882 -0.10069 -0.13833 26 8 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06085 27 9 H 1S 0.00777 0.09560 -0.04690 0.04019 -0.16973 28 10 C 1S 0.09247 0.17711 -0.02937 -0.29953 -0.30794 29 1PX 0.01508 -0.09345 0.01914 0.07319 0.10421 30 1PY 0.02790 0.04497 0.00929 -0.06395 0.01430 31 1PZ -0.02721 -0.03525 0.00459 0.01836 0.03989 32 11 C 1S 0.03903 0.20250 0.00420 -0.35196 0.29783 33 1PX 0.00704 -0.05692 0.03669 0.04905 -0.08986 34 1PY -0.02376 -0.08028 0.00043 0.08844 -0.01652 35 1PZ -0.00396 -0.02787 -0.00590 0.00473 -0.03659 36 12 H 1S 0.00348 0.09744 -0.04401 0.02715 0.18068 37 13 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07827 38 14 H 1S 0.03050 0.07831 0.01718 -0.15476 0.09022 39 15 H 1S 0.00919 0.06775 0.00091 -0.12345 0.14049 40 16 H 1S 0.05520 0.06382 -0.00561 -0.13607 -0.09488 41 17 O 1S 0.40301 0.17228 0.59207 0.15132 0.03338 42 1PX 0.10521 -0.01916 0.04834 0.06493 -0.01664 43 1PY -0.21447 -0.04577 -0.17578 -0.05215 0.01445 44 1PZ 0.01634 0.01603 -0.00723 -0.04664 0.01549 45 18 S 1S 0.62414 -0.03482 0.04120 0.03670 -0.00783 46 1PX 0.15323 -0.15558 -0.28713 0.00748 0.03909 47 1PY 0.12468 0.09539 0.32014 0.08973 0.01914 48 1PZ 0.11730 -0.01004 -0.05771 -0.04703 -0.01498 49 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 50 1D+1 0.02966 -0.01633 -0.02716 0.00320 0.00484 51 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 52 1D+2 0.00544 -0.02479 -0.07262 -0.01774 0.00298 53 1D-2 -0.07480 0.00617 -0.00817 -0.01074 -0.00621 54 19 O 1S 0.47653 -0.24405 -0.49700 -0.03437 0.04953 55 1PX -0.23621 0.07413 0.13657 0.01028 -0.00386 56 1PY 0.11710 -0.02570 -0.02516 0.01212 0.00986 57 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 1 1 C 1S 0.30816 0.26575 0.10559 0.14541 -0.19175 2 1PX 0.08558 -0.18384 -0.14761 -0.00135 0.05209 3 1PY -0.16064 0.08741 0.17028 -0.11661 0.12763 4 1PZ 0.04254 -0.09418 -0.07208 -0.00368 0.02522 5 2 C 1S 0.26834 -0.20911 -0.29715 -0.04867 0.12729 6 1PX -0.17806 -0.11896 -0.02563 -0.16422 0.19338 7 1PY -0.03352 -0.05228 0.20079 -0.04617 0.03843 8 1PZ -0.08747 -0.06515 -0.00814 -0.09061 0.09389 9 3 C 1S -0.15306 -0.16657 0.20028 -0.16260 0.13015 10 1PX -0.14890 0.23833 -0.02316 0.05169 -0.10684 11 1PY 0.04239 -0.03091 0.31806 0.09737 -0.10793 12 1PZ -0.06095 0.10572 0.00150 0.00068 -0.07646 13 4 C 1S 0.10520 -0.20154 0.22712 0.13988 -0.15582 14 1PX 0.14442 0.18321 0.10339 -0.08941 0.12490 15 1PY 0.13547 0.11252 -0.28261 0.08293 -0.06002 16 1PZ 0.06294 0.08343 0.06119 -0.03756 0.06835 17 5 C 1S -0.29639 -0.17199 -0.28256 0.08110 -0.10916 18 1PX 0.14322 -0.15735 0.06829 0.15535 -0.19428 19 1PY 0.05004 -0.02313 -0.18796 0.05887 -0.06538 20 1PZ 0.07048 -0.08486 0.03766 0.08280 -0.10094 21 6 C 1S -0.25339 0.30967 0.09792 -0.16777 0.18873 22 1PX -0.03507 -0.12679 -0.06211 0.05787 -0.07496 23 1PY -0.20857 -0.13698 -0.22855 -0.06904 0.10494 24 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03904 25 7 H 1S -0.14469 0.15787 -0.17707 0.06745 -0.15042 26 8 H 1S 0.15552 0.17756 0.05645 0.11268 -0.16630 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02146 0.06552 28 10 C 1S -0.32729 0.32717 -0.16772 0.10094 -0.24094 29 1PX 0.03948 0.09166 -0.07834 0.16432 -0.11443 30 1PY 0.00042 0.01058 0.15467 0.00906 0.03071 31 1PZ 0.01143 0.05288 -0.03181 0.01547 -0.11701 32 11 C 1S 0.37823 0.26300 -0.15398 -0.11643 0.20960 33 1PX -0.01655 0.09877 -0.03092 -0.14312 0.11431 34 1PY 0.00056 0.04045 -0.18317 -0.06417 0.09306 35 1PZ -0.00078 0.05377 0.00329 -0.01971 0.09784 36 12 H 1S -0.12272 -0.06709 -0.24895 0.04955 -0.06185 37 13 H 1S -0.12190 0.19838 0.04967 -0.12427 0.15277 38 14 H 1S 0.16104 0.18874 -0.07484 -0.11664 0.17106 39 15 H 1S 0.17366 0.12867 -0.17568 -0.08342 0.13065 40 16 H 1S -0.12881 0.21034 -0.07593 0.10791 -0.17717 41 17 O 1S 0.05049 -0.04618 -0.03666 -0.41145 -0.30346 42 1PX -0.03123 -0.04679 0.00922 0.08623 0.05598 43 1PY 0.03599 0.02006 -0.03587 -0.24658 -0.16210 44 1PZ 0.03222 0.06666 -0.02039 -0.03959 0.01663 45 18 S 1S -0.03710 0.01419 0.00792 0.41392 0.31698 46 1PX 0.04397 -0.04526 0.00499 -0.07478 -0.00701 47 1PY 0.01865 -0.04691 0.01637 -0.03753 -0.00533 48 1PZ -0.01789 0.06677 -0.02189 0.00017 -0.04348 49 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 50 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 51 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 52 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 53 1D-2 -0.00601 0.00887 -0.00420 0.00765 0.00220 54 19 O 1S 0.06761 -0.04544 0.00984 -0.41213 -0.29642 55 1PX 0.00663 -0.01564 0.00521 -0.19168 -0.15647 56 1PY 0.00847 -0.01254 0.00731 0.05161 0.06852 57 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 1 1 C 1S -0.03270 -0.03113 -0.18268 -0.00427 -0.02843 2 1PX 0.27513 0.12697 0.10996 0.00959 -0.16907 3 1PY 0.18982 -0.27659 0.12774 -0.00343 -0.10031 4 1PZ 0.14157 0.06506 0.05646 0.09733 -0.02894 5 2 C 1S -0.00751 0.07970 0.17719 0.00425 0.00148 6 1PX -0.12528 -0.20476 0.06596 -0.09700 0.06564 7 1PY 0.25009 -0.18301 -0.20866 -0.02376 -0.07551 8 1PZ -0.05740 -0.09877 0.03372 0.08256 0.11039 9 3 C 1S -0.10299 -0.02735 -0.21073 -0.00371 0.03514 10 1PX -0.15025 0.07586 -0.14925 -0.06065 -0.17248 11 1PY 0.07302 0.27015 0.03600 0.01856 0.08691 12 1PZ -0.06407 0.05655 -0.06074 0.23565 0.05454 13 4 C 1S -0.09592 -0.01551 0.21244 0.01719 0.06750 14 1PX -0.11848 0.18832 0.11581 -0.07685 -0.14035 15 1PY -0.14140 -0.20249 0.13188 0.00399 -0.14858 16 1PZ -0.05575 0.10835 0.04902 0.23939 0.02313 17 5 C 1S -0.00206 0.07564 -0.17456 -0.00558 0.01403 18 1PX -0.00478 -0.25132 0.03364 -0.08450 0.05739 19 1PY -0.27970 0.06209 -0.22374 -0.04685 0.00833 20 1PZ -0.00071 -0.12404 0.01628 0.08628 0.08612 21 6 C 1S -0.04182 -0.02305 0.19246 0.01159 -0.01726 22 1PX 0.32492 0.00224 -0.13981 0.00301 -0.14043 23 1PY -0.04231 0.31659 0.03663 0.02909 0.02778 24 1PZ 0.16629 0.00451 -0.07113 0.09384 -0.02217 25 7 H 1S 0.07758 -0.20235 0.17716 0.01969 0.04169 26 8 H 1S -0.25362 0.03097 -0.21560 -0.02956 0.12423 27 9 H 1S -0.17875 0.11331 0.24418 0.01022 0.07232 28 10 C 1S 0.07089 -0.06154 0.02578 0.06329 -0.01150 29 1PX 0.25879 0.06938 0.28164 -0.06734 0.09026 30 1PY -0.00763 0.30594 -0.17537 0.00302 -0.04046 31 1PZ 0.12399 0.06830 0.11835 0.26250 0.15583 32 11 C 1S 0.05904 -0.05715 -0.02329 0.05252 -0.03550 33 1PX 0.23427 0.18035 -0.20857 -0.08215 0.13004 34 1PY 0.11900 -0.26777 -0.27720 0.01642 0.03434 35 1PZ 0.09852 0.13156 -0.07999 0.24769 0.06106 36 12 H 1S -0.17839 0.10808 -0.25044 -0.03103 0.00010 37 13 H 1S -0.25656 0.03839 0.20746 -0.01931 0.09042 38 14 H 1S 0.18784 0.15700 -0.12322 0.08728 0.08500 39 15 H 1S 0.06891 -0.22918 -0.17240 -0.00515 -0.01022 40 16 H 1S 0.18726 0.13681 0.10474 0.11335 0.08601 41 17 O 1S 0.01704 -0.02839 0.01984 -0.12512 0.22133 42 1PX -0.02629 -0.04996 -0.03852 0.42059 0.07961 43 1PY 0.04987 -0.03384 -0.02350 -0.08978 0.47029 44 1PZ 0.11509 0.14720 -0.01702 -0.27908 0.06450 45 18 S 1S -0.00361 -0.03347 -0.02013 -0.07738 -0.01230 46 1PX -0.01563 -0.05017 -0.02915 0.20612 0.31403 47 1PY -0.03577 0.00323 -0.01830 0.30808 -0.12392 48 1PZ 0.10652 0.12518 0.02460 -0.27361 0.02475 49 1D 0 0.01297 0.00984 0.00221 -0.01956 0.00900 50 1D+1 -0.00109 -0.00386 0.00299 -0.01030 0.02040 51 1D-1 0.00620 0.01343 -0.00594 -0.00224 -0.00240 52 1D+2 0.00130 0.00340 -0.00630 -0.03314 0.04816 53 1D-2 0.00734 -0.00049 -0.00742 0.03787 0.02841 54 19 O 1S -0.03600 0.03203 0.02086 0.06366 -0.31547 55 1PX -0.04659 0.01050 0.00252 0.27860 -0.38454 56 1PY -0.00606 -0.00707 -0.03694 0.20123 0.17810 57 1PZ 0.05934 0.09075 0.04091 -0.17370 -0.19013 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 1 1 C 1S -0.02332 0.02695 0.03763 -0.05881 0.00801 2 1PX -0.20297 0.22863 0.12250 0.10160 -0.11272 3 1PY 0.01517 0.07473 0.17682 -0.02855 0.30332 4 1PZ -0.07565 0.13371 0.05222 0.03698 0.10510 5 2 C 1S 0.02207 0.06662 0.00117 0.05272 0.06195 6 1PX 0.19068 -0.11512 -0.05729 -0.08159 0.08317 7 1PY -0.00740 0.43538 -0.00571 -0.11334 -0.10033 8 1PZ 0.12515 -0.02584 -0.03864 -0.04608 0.21006 9 3 C 1S 0.02191 0.05036 -0.03270 0.02936 -0.03621 10 1PX -0.19950 -0.19945 0.21619 0.09595 -0.00941 11 1PY -0.03160 -0.01131 -0.16549 0.11224 -0.15910 12 1PZ -0.06473 -0.05142 0.09515 0.05434 0.16814 13 4 C 1S 0.02507 -0.03890 -0.03186 -0.00671 -0.05852 14 1PX -0.20674 0.13897 0.14171 -0.08175 -0.13450 15 1PY -0.06153 0.03760 0.26099 -0.05181 0.17107 16 1PZ -0.04432 0.09127 0.04450 -0.11531 0.11268 17 5 C 1S 0.02202 -0.06571 -0.00338 -0.07176 0.04170 18 1PX 0.15981 -0.05986 -0.04453 0.07655 0.06095 19 1PY 0.09070 0.44764 -0.00644 -0.10643 0.13167 20 1PZ 0.11883 -0.02130 -0.03987 -0.00669 0.19122 21 6 C 1S -0.02296 -0.03169 0.03747 0.05232 0.02150 22 1PX -0.17135 -0.28855 0.16328 -0.09458 -0.01679 23 1PY -0.10717 -0.03476 -0.10611 0.05677 -0.30626 24 1PZ -0.05839 -0.13635 0.06925 -0.07942 0.14962 25 7 H 1S -0.00235 0.02403 -0.09945 -0.26706 -0.26890 26 8 H 1S 0.10238 -0.16876 -0.14374 -0.08176 -0.11742 27 9 H 1S 0.05577 -0.28769 -0.01040 0.08340 0.13060 28 10 C 1S -0.04930 0.01753 0.00553 0.03640 -0.03573 29 1PX 0.14354 0.15049 -0.23127 0.02177 -0.04189 30 1PY 0.00277 0.00557 0.08243 0.42866 0.35498 31 1PZ 0.06615 0.12163 -0.08426 0.12039 0.14598 32 11 C 1S -0.02897 -0.02076 -0.01276 -0.02967 -0.03302 33 1PX 0.12099 -0.11885 -0.16007 -0.17492 0.02600 34 1PY 0.07117 -0.04015 -0.19328 0.42927 -0.11919 35 1PZ 0.10513 -0.05701 -0.09978 -0.26523 0.13860 36 12 H 1S 0.04870 0.29748 -0.00165 -0.11612 0.09893 37 13 H 1S 0.09390 0.19809 -0.12680 0.12681 -0.08607 38 14 H 1S 0.11012 -0.09509 -0.11406 -0.27053 0.09134 39 15 H 1S 0.00427 -0.01015 -0.11656 0.35520 -0.13451 40 16 H 1S 0.08134 0.12167 -0.09431 0.22141 0.17231 41 17 O 1S -0.16462 0.02514 0.01462 -0.00379 0.05782 42 1PX 0.19831 0.01106 0.20883 0.02430 -0.17639 43 1PY -0.20195 0.03694 0.17313 0.03485 -0.02626 44 1PZ 0.33164 -0.03087 0.28038 -0.05410 -0.05888 45 18 S 1S -0.08460 -0.01278 -0.09969 -0.00940 0.04064 46 1PX -0.06165 0.02730 0.21434 0.00941 -0.10210 47 1PY 0.22074 -0.00732 0.14115 0.03330 -0.15832 48 1PZ 0.34470 0.01218 0.26334 0.04898 -0.03996 49 1D 0 0.02518 0.00338 0.01996 0.01325 -0.00744 50 1D+1 0.00740 0.00589 0.02287 0.00838 -0.00145 51 1D-1 0.03561 -0.00643 0.02981 -0.00829 -0.01527 52 1D+2 -0.04121 0.00034 0.02528 0.00631 -0.00607 53 1D-2 0.03920 0.00125 0.06339 0.01590 -0.05732 54 19 O 1S 0.08898 -0.02426 -0.14030 -0.00535 0.01100 55 1PX 0.13383 -0.03735 -0.13285 -0.00417 -0.10335 56 1PY 0.13586 0.01141 0.36542 0.06510 -0.26202 57 1PZ 0.40531 0.00887 0.15477 0.07315 -0.04534 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 1 1 C 1S 0.00769 0.02965 0.00486 0.01692 -0.00621 2 1PX -0.10787 -0.27342 0.09000 -0.02541 0.01671 3 1PY -0.15889 -0.04004 0.02184 0.30215 -0.04341 4 1PZ 0.29498 -0.12312 -0.25724 0.06160 0.02579 5 2 C 1S -0.04254 0.00915 0.00406 -0.02364 0.00198 6 1PX -0.21460 0.27124 0.14790 -0.06145 -0.02132 7 1PY 0.06244 0.09369 -0.01144 -0.31831 0.04190 8 1PZ 0.22205 0.18788 -0.20586 0.01902 -0.00896 9 3 C 1S 0.03789 0.05386 0.01220 0.00549 -0.01499 10 1PX -0.07126 -0.27059 0.02495 0.03322 0.02916 11 1PY 0.00984 -0.07302 0.01606 0.36165 -0.06483 12 1PZ 0.21221 -0.05706 -0.09280 0.02028 -0.01197 13 4 C 1S 0.01852 -0.06403 0.00564 0.01659 -0.00820 14 1PX -0.05925 0.29425 0.00133 0.14403 -0.08591 15 1PY 0.00133 0.02059 0.00607 -0.33078 0.04514 16 1PZ 0.28381 0.05596 0.14447 0.07578 -0.03824 17 5 C 1S -0.03160 -0.00258 -0.00446 -0.01520 0.01768 18 1PX -0.24010 -0.26188 -0.01335 -0.13262 0.06612 19 1PY -0.11454 -0.01798 0.01552 0.26987 -0.04045 20 1PZ 0.21771 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13 4 C 1S 1.08698 14 1PX 0.99504 15 1PY 0.97831 16 1PZ 1.08218 17 5 C 1S 1.10996 18 1PX 0.96136 19 1PY 1.05514 20 1PZ 0.94334 21 6 C 1S 1.10554 22 1PX 1.06684 23 1PY 0.98727 24 1PZ 1.06148 25 7 H 1S 0.82331 26 8 H 1S 0.85873 27 9 H 1S 0.83941 28 10 C 1S 1.12853 29 1PX 1.08292 30 1PY 1.17446 31 1PZ 1.15753 32 11 C 1S 1.13749 33 1PX 0.96652 34 1PY 1.06761 35 1PZ 0.91757 36 12 H 1S 0.85668 37 13 H 1S 0.84551 38 14 H 1S 0.85240 39 15 H 1S 0.85224 40 16 H 1S 0.82142 41 17 O 1S 1.88482 42 1PX 1.62247 43 1PY 1.50553 44 1PZ 1.62599 45 18 S 1S 1.88047 46 1PX 0.80204 47 1PY 0.82766 48 1PZ 0.81831 49 1D 0 0.07276 50 1D+1 0.05373 51 1D-1 0.04771 52 1D+2 0.09634 53 1D-2 0.20283 54 19 O 1S 1.87490 55 1PX 1.49500 56 1PY 1.62547 57 1PZ 1.63781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055107 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795504 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142522 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069788 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221132 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839414 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543433 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089196 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856676 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852401 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852235 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821419 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638805 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801859 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.633171 Mulliken charges: 1 1 C -0.055107 2 C -0.259789 3 C 0.204496 4 C -0.142522 5 C -0.069788 6 C -0.221132 7 H 0.176692 8 H 0.141274 9 H 0.160586 10 C -0.543433 11 C -0.089196 12 H 0.143324 13 H 0.154486 14 H 0.147599 15 H 0.147765 16 H 0.178581 17 O -0.638805 18 S 1.198141 19 O -0.633171 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086166 2 C -0.099202 3 C 0.204496 4 C -0.142522 5 C 0.073536 6 C -0.066646 10 C -0.188160 11 C 0.206167 17 O -0.638805 18 S 1.198141 19 O -0.633171 APT charges: 1 1 C -0.055107 2 C -0.259789 3 C 0.204496 4 C -0.142522 5 C -0.069788 6 C -0.221132 7 H 0.176692 8 H 0.141274 9 H 0.160586 10 C -0.543433 11 C -0.089196 12 H 0.143324 13 H 0.154486 14 H 0.147599 15 H 0.147765 16 H 0.178581 17 O -0.638805 18 S 1.198141 19 O -0.633171 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086166 2 C -0.099202 3 C 0.204496 4 C -0.142522 5 C 0.073536 6 C -0.066646 10 C -0.188160 11 C 0.206167 17 O -0.638805 18 S 1.198141 19 O -0.633171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8205 Y= 0.5583 Z= -0.3803 Tot= 2.9002 N-N= 3.373148968419D+02 E-N=-6.031465878859D+02 KE=-3.430469551477D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168739 -0.903631 2 O -1.101675 -1.079839 3 O -1.080566 -0.893069 4 O -1.018451 -1.014054 5 O -0.992434 -1.003333 6 O -0.905683 -0.908852 7 O -0.848906 -0.859792 8 O -0.775895 -0.777237 9 O -0.747673 -0.660446 10 O -0.716778 -0.679374 11 O -0.636858 -0.621374 12 O -0.613534 -0.578998 13 O -0.593758 -0.609629 14 O -0.561404 -0.453675 15 O -0.544895 -0.420806 16 O -0.540172 -0.425699 17 O -0.531519 -0.525533 18 O -0.518627 -0.427112 19 O -0.513117 -0.530805 20 O -0.496814 -0.469516 21 O -0.481659 -0.445773 22 O -0.457805 -0.442642 23 O -0.443667 -0.332500 24 O -0.436215 -0.436620 25 O -0.427616 -0.277551 26 O -0.401414 -0.384038 27 O -0.380394 -0.366198 28 O -0.343877 -0.288702 29 O -0.312838 -0.335550 30 V -0.038825 -0.289055 31 V -0.013119 -0.177987 32 V 0.022819 -0.163598 33 V 0.030637 -0.238934 34 V 0.040731 -0.195678 35 V 0.088663 -0.205885 36 V 0.100919 -0.068867 37 V 0.138641 -0.214491 38 V 0.140112 -0.210253 39 V 0.156062 -0.225796 40 V 0.165488 -0.197082 41 V 0.179585 -0.216204 42 V 0.185505 -0.207826 43 V 0.189862 -0.214368 44 V 0.203148 -0.217395 45 V 0.205692 -0.239001 46 V 0.209843 -0.244558 47 V 0.210879 -0.255909 48 V 0.212360 -0.238420 49 V 0.219695 -0.221978 50 V 0.221227 -0.212581 51 V 0.222685 -0.224490 52 V 0.234454 -0.256053 53 V 0.279222 -0.063809 54 V 0.288624 -0.119637 55 V 0.294518 -0.095715 56 V 0.299862 -0.102750 57 V 0.331069 -0.035811 Total kinetic energy from orbitals=-3.430469551477D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.253 -14.940 106.599 18.817 -1.836 37.926 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000028 0.000000245 0.000000047 2 6 0.000000048 0.000000288 0.000000280 3 6 -0.000001457 0.000000767 -0.000000557 4 6 0.000000107 -0.000000810 -0.000000105 5 6 -0.000000158 0.000000049 0.000000136 6 6 0.000000046 -0.000000051 -0.000000006 7 1 -0.000000249 -0.000000565 0.000000442 8 1 -0.000000069 -0.000000038 -0.000000067 9 1 0.000000053 -0.000000127 -0.000000011 10 6 0.000001092 -0.000000420 0.000000329 11 6 0.000000618 -0.000000097 -0.000000627 12 1 0.000000063 -0.000000161 0.000000004 13 1 0.000000043 -0.000000030 0.000000010 14 1 0.000000048 0.000000011 0.000000244 15 1 0.000000034 0.000000082 -0.000000044 16 1 -0.000000261 0.000000035 0.000000337 17 8 -0.000000977 0.000001074 0.000000585 18 16 0.000001711 -0.000000468 -0.000000967 19 8 -0.000000718 0.000000217 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001711 RMS 0.000000500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2693 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765878 -1.139769 -0.433601 2 6 0 -1.614035 -1.555146 0.141633 3 6 0 -0.632004 -0.606583 0.667688 4 6 0 -0.934252 0.819765 0.535317 5 6 0 -2.180816 1.198869 -0.125851 6 6 0 -3.058467 0.273160 -0.575724 7 1 0 0.834536 -2.097498 1.157545 8 1 0 -3.505458 -1.848160 -0.807152 9 1 0 -1.384718 -2.614256 0.252864 10 6 0 0.573451 -1.047228 1.138212 11 6 0 -0.021115 1.772376 0.884792 12 1 0 -2.378148 2.266420 -0.230859 13 1 0 -3.995346 0.552651 -1.052519 14 1 0 0.820898 1.595961 1.544038 15 1 0 -0.134890 2.813632 0.607929 16 1 0 1.201671 -0.464560 1.803873 17 8 0 1.424258 1.184672 -0.548353 18 16 0 1.942517 -0.165590 -0.591618 19 8 0 3.208425 -0.653058 -0.150351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352839 0.000000 3 C 2.459785 1.463178 0.000000 4 C 2.851917 2.501458 1.464016 0.000000 5 C 2.430275 2.824426 2.507624 1.461091 0.000000 6 C 1.449888 2.437967 2.864915 2.458755 1.352624 7 H 4.051169 2.705868 2.147913 3.467882 4.648171 8 H 1.090108 2.136243 3.460261 3.940958 3.391641 9 H 2.133764 1.089345 2.183898 3.474939 3.913709 10 C 3.691921 2.456877 1.366998 2.474331 3.772108 11 C 4.213369 3.763254 2.465718 1.365071 2.452472 12 H 3.434176 3.914969 3.480021 2.182813 1.090703 13 H 2.181499 3.396976 3.951582 3.458738 2.137481 14 H 4.925468 4.221979 2.780307 2.168074 3.457817 15 H 4.861714 4.635895 3.456669 2.149362 2.707713 16 H 4.604741 3.446827 2.161817 2.796586 4.234625 17 O 4.793061 4.148964 2.985894 2.621081 3.629776 18 S 4.810716 3.888134 2.899739 3.242947 4.368131 19 O 6.000785 4.914788 3.926862 4.449845 5.698610 6 7 8 9 10 6 C 0.000000 7 H 4.876445 0.000000 8 H 2.180220 4.770509 0.000000 9 H 3.438774 2.451647 2.491602 0.000000 10 C 4.227508 1.082408 4.589492 2.659669 0.000000 11 C 3.688667 3.972715 5.302038 4.636948 2.892732 12 H 2.134210 5.593996 4.304964 5.004187 4.643981 13 H 1.087746 5.935944 2.462537 4.306821 5.313457 14 H 4.614397 3.713651 6.008945 4.925220 2.685586 15 H 4.049979 5.035978 5.924145 5.581229 3.960958 16 H 4.935128 1.794162 5.557775 3.703543 1.085019 17 O 4.574541 3.745731 5.793716 4.792092 2.923996 18 S 5.020219 2.831866 5.705956 4.216588 2.375698 19 O 6.349233 3.071213 6.850977 5.010573 2.959536 11 12 13 14 15 11 C 0.000000 12 H 2.654122 0.000000 13 H 4.586438 2.495487 0.000000 14 H 1.083841 3.719364 5.570171 0.000000 15 H 1.083427 2.456667 4.772027 1.809021 0.000000 16 H 2.709944 4.941001 6.016866 2.111456 3.736740 17 O 2.118586 3.966015 5.479575 2.216146 2.534057 18 S 3.129113 4.971214 5.998876 2.986991 3.824957 19 O 4.169434 6.303938 7.359481 3.691792 4.875519 16 17 18 19 16 H 0.000000 17 O 2.881402 0.000000 18 S 2.525196 1.446952 0.000000 19 O 2.807416 2.592086 1.426487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973308 0.6881948 0.5905208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9616662185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.090157 0.002154 0.034681 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387199550079E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077810 0.000009226 -0.000123848 2 6 0.000055695 -0.000053356 -0.000015841 3 6 -0.000388831 0.000073580 0.000135166 4 6 -0.000484629 -0.000072566 0.000209316 5 6 -0.000125170 0.000081590 0.000059970 6 6 -0.000090114 -0.000129784 -0.000125562 7 1 -0.000088337 -0.000033927 0.000156987 8 1 0.000001528 -0.000001314 -0.000015696 9 1 -0.000000521 -0.000007384 -0.000016530 10 6 -0.000567144 -0.000327602 0.001381634 11 6 -0.000920341 0.000625717 0.001405533 12 1 -0.000022536 0.000002171 -0.000011738 13 1 0.000001263 -0.000012134 -0.000024859 14 1 -0.000164290 0.000089736 -0.000071904 15 1 -0.000207087 0.000049959 0.000266148 16 1 -0.000081140 -0.000061837 -0.000019210 17 8 0.001259139 0.000167752 -0.001506295 18 16 0.001740594 0.000019163 -0.001568274 19 8 0.000159731 -0.000418991 -0.000114995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740594 RMS 0.000528059 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003300 at pt 18 Maximum DWI gradient std dev = 0.071005575 at pt 20 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.26919 # 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 -2.765731 -1.140869 -0.434685 2 6 0 -1.614886 -1.555864 0.140566 3 6 0 -0.632784 -0.607385 0.670764 4 6 0 -0.936499 0.822344 0.538798 5 6 0 -2.183886 1.199149 -0.125928 6 6 0 -3.059090 0.273216 -0.576957 7 1 0 0.825337 -2.100275 1.174110 8 1 0 -3.505240 -1.848671 -0.809345 9 1 0 -1.384717 -2.614938 0.251062 10 6 0 0.563180 -1.050488 1.153006 11 6 0 -0.036342 1.777500 0.900030 12 1 0 -2.381353 2.266661 -0.231545 13 1 0 -3.995476 0.551191 -1.055760 14 1 0 0.819755 1.599063 1.539458 15 1 0 -0.157412 2.820906 0.635587 16 1 0 1.201326 -0.462159 1.803357 17 8 0 1.436146 1.183157 -0.560951 18 16 0 1.949354 -0.164016 -0.598213 19 8 0 3.209861 -0.656785 -0.151389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351879 0.000000 3 C 2.460912 1.464666 0.000000 4 C 2.854464 2.504929 1.467577 0.000000 5 C 2.430959 2.825753 2.510817 1.462812 0.000000 6 C 1.451185 2.438462 2.866920 2.460049 1.351578 7 H 4.050241 2.705418 2.146671 3.471223 4.650992 8 H 1.090058 2.135768 3.461578 3.943379 3.391496 9 H 2.133149 1.089415 2.184450 3.478303 3.915106 10 C 3.689251 2.454467 1.363534 2.476648 3.773978 11 C 4.212826 3.765621 2.469004 1.361284 2.449291 12 H 3.435153 3.916329 3.483072 2.183365 1.090747 13 H 2.181989 3.396776 3.953591 3.460271 2.136889 14 H 4.925462 4.223499 2.780811 2.165420 3.457645 15 H 4.862559 4.639547 3.461271 2.147230 2.704921 16 H 4.605108 3.448495 2.160513 2.796311 4.235770 17 O 4.803417 4.159707 3.000606 2.639901 3.646112 18 S 4.817988 3.897030 2.911068 3.254819 4.377779 19 O 6.001858 4.916479 3.929923 4.456062 5.704179 6 7 8 9 10 6 C 0.000000 7 H 4.877342 0.000000 8 H 2.180701 4.769832 0.000000 9 H 3.439560 2.449742 2.491636 0.000000 10 C 4.226796 1.082231 4.586933 2.656183 0.000000 11 C 3.685291 3.981802 5.301352 4.640343 2.901885 12 H 2.133650 5.597218 4.304989 5.005616 4.646582 13 H 1.087815 5.936567 2.461786 4.306764 5.312755 14 H 4.613299 3.717339 6.009104 4.927217 2.689851 15 H 4.047311 5.047160 5.924587 5.585923 3.971733 16 H 4.935364 1.794643 5.558812 3.705630 1.084582 17 O 4.586436 3.763569 5.802670 4.800225 2.947692 18 S 5.027538 2.855458 5.712726 4.224253 2.402932 19 O 6.351831 3.086514 6.851721 5.010637 2.976806 11 12 13 14 15 11 C 0.000000 12 H 2.649305 0.000000 13 H 4.582978 2.495508 0.000000 14 H 1.083333 3.718767 5.569528 0.000000 15 H 1.083183 2.450514 4.768962 1.806859 0.000000 16 H 2.713650 4.941950 6.017323 2.112788 3.740103 17 O 2.157760 3.981932 5.490604 2.228146 2.579409 18 S 3.155503 4.979724 6.005154 2.992336 3.856227 19 O 4.191546 6.309884 7.361656 3.696001 4.904304 16 17 18 19 16 H 0.000000 17 O 2.890010 0.000000 18 S 2.532977 1.442098 0.000000 19 O 2.809471 2.588280 1.425255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828767 0.6852936 0.5889677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5789403667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000382 0.000091 0.000336 Rot= 1.000000 -0.000050 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422932647581E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043444 -0.000073688 -0.000187538 2 6 -0.000022814 -0.000080314 -0.000084562 3 6 -0.000354061 0.000025686 0.000338526 4 6 -0.000534861 0.000120001 0.000422812 5 6 -0.000333124 0.000067115 0.000062679 6 6 -0.000119482 -0.000100064 -0.000188955 7 1 -0.000125424 -0.000038322 0.000224789 8 1 0.000004265 -0.000005106 -0.000028186 9 1 0.000000528 -0.000007793 -0.000022973 10 6 -0.001163820 -0.000417239 0.002061007 11 6 -0.001748907 0.000803431 0.002083564 12 1 -0.000038660 0.000001838 -0.000009284 13 1 0.000001085 -0.000018473 -0.000039021 14 1 -0.000130210 0.000087367 -0.000062610 15 1 -0.000285421 0.000047889 0.000369106 16 1 -0.000065643 -0.000028350 -0.000001096 17 8 0.002052755 -0.000005991 -0.002300412 18 16 0.002647763 0.000336876 -0.002446184 19 8 0.000259474 -0.000714863 -0.000191661 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647763 RMS 0.000820062 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002064 at pt 14 Maximum DWI gradient std dev = 0.038879563 at pt 25 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.53836 # 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 -2.765615 -1.141927 -0.435986 2 6 0 -1.615694 -1.556447 0.139594 3 6 0 -0.633975 -0.607909 0.673909 4 6 0 -0.939190 0.824668 0.542421 5 6 0 -2.187123 1.199343 -0.125702 6 6 0 -3.059832 0.273075 -0.578297 7 1 0 0.815466 -2.102733 1.191815 8 1 0 -3.504756 -1.849321 -0.812002 9 1 0 -1.384560 -2.615463 0.249196 10 6 0 0.553062 -1.053234 1.167875 11 6 0 -0.051055 1.782329 0.915032 12 1 0 -2.384869 2.266780 -0.231912 13 1 0 -3.995569 0.549657 -1.059311 14 1 0 0.817495 1.602561 1.536357 15 1 0 -0.180412 2.827797 0.663878 16 1 0 1.199942 -0.459894 1.804224 17 8 0 1.447822 1.182147 -0.573508 18 16 0 1.956504 -0.162521 -0.604995 19 8 0 3.211428 -0.660964 -0.152448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351087 0.000000 3 C 2.461896 1.465944 0.000000 4 C 2.856677 2.507915 1.470619 0.000000 5 C 2.431558 2.826888 2.513525 1.464277 0.000000 6 C 1.452256 2.438863 2.868612 2.461176 1.350717 7 H 4.049324 2.704836 2.145601 3.474220 4.653504 8 H 1.090010 2.135384 3.462718 3.945479 3.391388 9 H 2.132627 1.089472 2.184956 3.481211 3.916299 10 C 3.686985 2.452365 1.360653 2.478816 3.775720 11 C 4.212525 3.767868 2.472079 1.358212 2.446587 12 H 3.435972 3.917488 3.485682 2.183865 1.090782 13 H 2.182379 3.396594 3.955290 3.461593 2.136397 14 H 4.925549 4.225008 2.781503 2.163093 3.457276 15 H 4.863300 4.642898 3.465529 2.145466 2.702256 16 H 4.605361 3.449816 2.159345 2.796092 4.236731 17 O 4.813864 4.170557 3.015664 2.659120 3.662466 18 S 4.825579 3.906154 2.923106 3.267438 4.387943 19 O 6.003063 4.918159 3.933549 4.462911 5.710150 6 7 8 9 10 6 C 0.000000 7 H 4.878083 0.000000 8 H 2.181086 4.769048 0.000000 9 H 3.440194 2.447761 2.491656 0.000000 10 C 4.226254 1.082070 4.584709 2.653094 0.000000 11 C 3.682475 3.990134 5.300904 4.643506 2.910207 12 H 2.133171 5.600160 4.304990 5.006834 4.649015 13 H 1.087876 5.937070 2.461128 4.306686 5.312219 14 H 4.612262 3.721278 6.009337 4.929254 2.694244 15 H 4.044832 5.057728 5.924940 5.590260 3.981758 16 H 4.935517 1.794933 5.559616 3.707322 1.084180 17 O 4.598411 3.782416 5.811601 4.808437 2.971522 18 S 5.035284 2.880089 5.719572 4.231934 2.430244 19 O 6.354721 3.102640 6.852323 5.010437 2.994000 11 12 13 14 15 11 C 0.000000 12 H 2.645159 0.000000 13 H 4.580033 2.495487 0.000000 14 H 1.082931 3.717943 5.568813 0.000000 15 H 1.082965 2.444752 4.765997 1.805060 0.000000 16 H 2.717208 4.942820 6.017671 2.114648 3.743618 17 O 2.196043 3.997829 5.501505 2.241783 2.624963 18 S 3.181701 4.988809 6.011720 2.999707 3.888245 19 O 4.213430 6.316371 7.364021 3.702232 4.933803 16 17 18 19 16 H 0.000000 17 O 2.900233 0.000000 18 S 2.542666 1.438013 0.000000 19 O 2.813374 2.585470 1.424106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684551 0.6822921 0.5873688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1889737590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000415 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470619334510E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-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 -0.000030939 -0.000112570 -0.000254319 2 6 -0.000058939 -0.000075282 -0.000106606 3 6 -0.000397075 0.000034012 0.000456667 4 6 -0.000627624 0.000191467 0.000556538 5 6 -0.000471755 0.000048019 0.000109725 6 6 -0.000154285 -0.000113582 -0.000238957 7 1 -0.000152101 -0.000034725 0.000272870 8 1 0.000009112 -0.000008887 -0.000040685 9 1 0.000003032 -0.000006192 -0.000027131 10 6 -0.001456514 -0.000391319 0.002443423 11 6 -0.002116551 0.000856539 0.002420602 12 1 -0.000051387 0.000000177 -0.000003838 13 1 0.000001321 -0.000022814 -0.000050561 14 1 -0.000128720 0.000088761 -0.000041864 15 1 -0.000329394 0.000044318 0.000427530 16 1 -0.000072258 -0.000012391 0.000022694 17 8 0.002433498 0.000010522 -0.002718198 18 16 0.003260520 0.000467365 -0.002990837 19 8 0.000340056 -0.000963417 -0.000237055 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260520 RMS 0.000986687 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001377 at pt 14 Maximum DWI gradient std dev = 0.021728762 at pt 25 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.80757 # 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 -2.765507 -1.142966 -0.437558 2 6 0 -1.616475 -1.556885 0.138723 3 6 0 -0.635600 -0.608146 0.677183 4 6 0 -0.942366 0.826769 0.546225 5 6 0 -2.190611 1.199436 -0.125119 6 6 0 -3.060720 0.272730 -0.579756 7 1 0 0.805084 -2.104687 1.210549 8 1 0 -3.503939 -1.850142 -0.815240 9 1 0 -1.384233 -2.615813 0.247301 10 6 0 0.543087 -1.055337 1.182805 11 6 0 -0.065224 1.786774 0.929747 12 1 0 -2.388823 2.266767 -0.231807 13 1 0 -3.995657 0.548021 -1.063183 14 1 0 0.814108 1.606216 1.534845 15 1 0 -0.203428 2.834132 0.692347 16 1 0 1.197492 -0.457520 1.806461 17 8 0 1.459297 1.181615 -0.585977 18 16 0 1.964006 -0.161063 -0.611971 19 8 0 3.213113 -0.665683 -0.153555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350446 0.000000 3 C 2.462760 1.467024 0.000000 4 C 2.858589 2.510435 1.473172 0.000000 5 C 2.432072 2.827817 2.515770 1.465503 0.000000 6 C 1.453123 2.439169 2.870026 2.462157 1.350025 7 H 4.048492 2.704228 2.144687 3.476829 4.655688 8 H 1.089964 2.135080 3.463705 3.947289 3.391316 9 H 2.132188 1.089520 2.185401 3.483672 3.917278 10 C 3.685112 2.450585 1.358284 2.480751 3.777270 11 C 4.212414 3.769901 2.474825 1.355757 2.444377 12 H 3.436642 3.918435 3.487862 2.184301 1.090810 13 H 2.182685 3.396426 3.956713 3.462727 2.136000 14 H 4.925649 4.226357 2.782200 2.161043 3.456774 15 H 4.863975 4.645883 3.469335 2.144036 2.699885 16 H 4.605520 3.450849 2.158282 2.795815 4.237422 17 O 4.824384 4.181501 3.031075 2.678766 3.678932 18 S 4.833512 3.915571 2.935941 3.280888 4.398730 19 O 6.004362 4.919816 3.937770 4.470471 5.716617 6 7 8 9 10 6 C 0.000000 7 H 4.878704 0.000000 8 H 2.181394 4.768259 0.000000 9 H 3.440685 2.445855 2.491666 0.000000 10 C 4.225850 1.081919 4.582829 2.650437 0.000000 11 C 3.680207 3.997469 5.300651 4.646320 2.917477 12 H 2.132768 5.602772 4.304976 5.007828 4.651194 13 H 1.087931 5.937494 2.460579 4.306593 5.311818 14 H 4.611292 3.725057 6.009562 4.931126 2.698378 15 H 4.042666 5.067304 5.925253 5.594128 3.990715 16 H 4.935551 1.795064 5.560230 3.708707 1.083779 17 O 4.610495 3.802011 5.820466 4.816687 2.995328 18 S 5.043519 2.905572 5.726493 4.239675 2.457632 19 O 6.357928 3.119314 6.852705 5.009919 3.011101 11 12 13 14 15 11 C 0.000000 12 H 2.641726 0.000000 13 H 4.577617 2.495433 0.000000 14 H 1.082575 3.717009 5.568066 0.000000 15 H 1.082783 2.439655 4.763317 1.803596 0.000000 16 H 2.720282 4.943474 6.017870 2.116546 3.746839 17 O 2.233339 4.013854 5.512322 2.257087 2.670128 18 S 3.207606 4.998600 6.018635 3.009046 3.920486 19 O 4.235043 6.323534 7.366605 3.710451 4.963569 16 17 18 19 16 H 0.000000 17 O 2.911884 0.000000 18 S 2.554260 1.434640 0.000000 19 O 2.819171 2.583674 1.423045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541437 0.6791836 0.5857240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7933542031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524221133844E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-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=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-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=3.55D-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 -0.000016791 -0.000134838 -0.000314048 2 6 -0.000078096 -0.000057244 -0.000107987 3 6 -0.000442072 0.000057068 0.000535560 4 6 -0.000703772 0.000221153 0.000642644 5 6 -0.000571341 0.000025197 0.000166761 6 6 -0.000182597 -0.000132334 -0.000271408 7 1 -0.000165654 -0.000025736 0.000297779 8 1 0.000014958 -0.000012135 -0.000051916 9 1 0.000005817 -0.000003604 -0.000028506 10 6 -0.001585609 -0.000300514 0.002594999 11 6 -0.002242866 0.000824104 0.002522196 12 1 -0.000061514 -0.000001778 0.000004179 13 1 0.000001273 -0.000025635 -0.000057870 14 1 -0.000127651 0.000085452 -0.000015179 15 1 -0.000341431 0.000033688 0.000445300 16 1 -0.000079399 0.000001496 0.000045852 17 8 0.002579562 0.000055209 -0.002875070 18 16 0.003613022 0.000539615 -0.003266674 19 8 0.000384161 -0.001149164 -0.000266614 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613022 RMS 0.001063140 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000925 at pt 33 Maximum DWI gradient std dev = 0.015053232 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.07680 # 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 -2.765364 -1.144006 -0.439422 2 6 0 -1.617232 -1.557187 0.137955 3 6 0 -0.637632 -0.608119 0.680641 4 6 0 -0.946014 0.828696 0.550240 5 6 0 -2.194386 1.199434 -0.124178 6 6 0 -3.061748 0.272202 -0.581324 7 1 0 0.794406 -2.106050 1.229982 8 1 0 -3.502746 -1.851135 -0.819108 9 1 0 -1.383740 -2.615995 0.245424 10 6 0 0.533245 -1.056766 1.197713 11 6 0 -0.078909 1.790820 0.944151 12 1 0 -2.393276 2.266633 -0.231145 13 1 0 -3.995767 0.546268 -1.067322 14 1 0 0.809712 1.609868 1.534836 15 1 0 -0.226077 2.839817 0.720502 16 1 0 1.194110 -0.454888 1.809869 17 8 0 1.470635 1.181454 -0.598330 18 16 0 1.971835 -0.159607 -0.619105 19 8 0 3.214874 -0.670934 -0.154726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349921 0.000000 3 C 2.463526 1.467943 0.000000 4 C 2.860248 2.512559 1.475310 0.000000 5 C 2.432511 2.828565 2.517631 1.466533 0.000000 6 C 1.453832 2.439396 2.871213 2.463017 1.349466 7 H 4.047764 2.703659 2.143900 3.479058 4.657559 8 H 1.089920 2.134839 3.464566 3.948859 3.391269 9 H 2.131818 1.089560 2.185786 3.485744 3.918067 10 C 3.683563 2.449094 1.356318 2.482417 3.778598 11 C 4.212424 3.771676 2.477199 1.353779 2.442602 12 H 3.437192 3.919194 3.489676 2.184672 1.090831 13 H 2.182929 3.396269 3.957910 3.463706 2.135678 14 H 4.925717 4.227479 2.782790 2.159221 3.456210 15 H 4.864591 4.648475 3.472639 2.142873 2.697884 16 H 4.605609 3.451668 2.157294 2.795423 4.237833 17 O 4.834946 4.192517 3.046822 2.698860 3.695609 18 S 4.841733 3.925274 2.949546 3.295141 4.410141 19 O 6.005672 4.921419 3.942535 4.478711 5.723574 6 7 8 9 10 6 C 0.000000 7 H 4.879225 0.000000 8 H 2.181646 4.767522 0.000000 9 H 3.441062 2.444119 2.491671 0.000000 10 C 4.225530 1.081778 4.581245 2.648184 0.000000 11 C 3.678397 4.003745 5.300526 4.648744 2.923657 12 H 2.132425 5.605048 4.304955 5.008626 4.653078 13 H 1.087978 5.937857 2.460127 4.306494 5.311501 14 H 4.610390 3.728434 6.009733 4.932721 2.702041 15 H 4.040845 5.075682 5.925537 5.597478 3.998456 16 H 4.935464 1.795096 5.560709 3.709877 1.083391 17 O 4.622719 3.822001 5.829225 4.824935 3.018956 18 S 5.052213 2.931570 5.733438 4.247486 2.485008 19 O 6.361406 3.136182 6.852787 5.009056 3.028051 11 12 13 14 15 11 C 0.000000 12 H 2.638941 0.000000 13 H 4.575664 2.495360 0.000000 14 H 1.082266 3.716068 5.567324 0.000000 15 H 1.082622 2.435349 4.761012 1.802435 0.000000 16 H 2.722728 4.943860 6.017920 2.118165 3.749497 17 O 2.269727 4.030167 5.523130 2.273929 2.714464 18 S 3.233185 5.009126 6.025897 3.020105 3.952456 19 O 4.256380 6.331389 7.369379 3.720414 4.993149 16 17 18 19 16 H 0.000000 17 O 2.924637 0.000000 18 S 2.567482 1.431810 0.000000 19 O 2.826623 2.582730 1.422058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400260 0.6759815 0.5840406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3950666472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579769567133E-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=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-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 0.000000709 -0.000146726 -0.000365266 2 6 -0.000086210 -0.000035620 -0.000096972 3 6 -0.000483443 0.000084704 0.000588006 4 6 -0.000762810 0.000226612 0.000694637 5 6 -0.000641498 0.000003866 0.000223358 6 6 -0.000203820 -0.000150616 -0.000289109 7 1 -0.000168431 -0.000014229 0.000304129 8 1 0.000021160 -0.000014652 -0.000061642 9 1 0.000008390 -0.000000854 -0.000027796 10 6 -0.001606493 -0.000182777 0.002592906 11 6 -0.002223108 0.000747579 0.002478129 12 1 -0.000069612 -0.000003601 0.000013336 13 1 0.000000847 -0.000027433 -0.000061503 14 1 -0.000126699 0.000078771 0.000011166 15 1 -0.000331763 0.000022001 0.000434332 16 1 -0.000085414 0.000013446 0.000064497 17 8 0.002586045 0.000102767 -0.002864181 18 16 0.003774312 0.000574326 -0.003351857 19 8 0.000397838 -0.001277564 -0.000286171 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774312 RMS 0.001080267 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011743435 at pt 71 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.34603 # 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 -2.765147 -1.145062 -0.441595 2 6 0 -1.617971 -1.557369 0.137296 3 6 0 -0.640059 -0.607847 0.684328 4 6 0 -0.950132 0.830491 0.554489 5 6 0 -2.198482 1.199347 -0.122878 6 6 0 -3.062915 0.271505 -0.582989 7 1 0 0.783635 -2.106759 1.249792 8 1 0 -3.501134 -1.852298 -0.823659 9 1 0 -1.383088 -2.616021 0.243607 10 6 0 0.523538 -1.057512 1.212519 11 6 0 -0.092162 1.794476 0.958219 12 1 0 -2.398284 2.266389 -0.229859 13 1 0 -3.995928 0.544383 -1.071671 14 1 0 0.804399 1.613401 1.536245 15 1 0 -0.248061 2.844822 0.747925 16 1 0 1.189910 -0.451888 1.814276 17 8 0 1.481903 1.181589 -0.610537 18 16 0 1.979968 -0.158134 -0.626364 19 8 0 3.216671 -0.676703 -0.155975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349491 0.000000 3 C 2.464204 1.468723 0.000000 4 C 2.861690 2.514346 1.477099 0.000000 5 C 2.432888 2.829164 2.519170 1.467398 0.000000 6 C 1.454414 2.439561 2.872209 2.463772 1.349013 7 H 4.047161 2.703181 2.143220 3.480924 4.659140 8 H 1.089877 2.134647 3.465318 3.950222 3.391244 9 H 2.131504 1.089594 2.186112 3.487483 3.918700 10 C 3.682283 2.447861 1.354674 2.483800 3.779695 11 C 4.212506 3.773178 2.479186 1.352175 2.441215 12 H 3.437647 3.919798 3.491179 2.184982 1.090845 13 H 2.183126 3.396122 3.958917 3.464553 2.135416 14 H 4.925711 4.228323 2.783193 2.157585 3.455637 15 H 4.865168 4.650679 3.475433 2.141927 2.696299 16 H 4.605640 3.452324 2.156361 2.794877 4.237964 17 O 4.845542 4.203613 3.062920 2.719439 3.712595 18 S 4.850184 3.935251 2.963899 3.310178 4.422183 19 O 6.006921 4.922941 3.947812 4.487610 5.731016 6 7 8 9 10 6 C 0.000000 7 H 4.879669 0.000000 8 H 2.181856 4.766885 0.000000 9 H 3.441349 2.442630 2.491676 0.000000 10 C 4.225255 1.081646 4.579922 2.646310 0.000000 11 C 3.676973 4.008949 5.300484 4.650767 2.928753 12 H 2.132134 5.606996 4.304934 5.009263 4.654655 13 H 1.088019 5.938179 2.459758 4.306395 5.311230 14 H 4.609550 3.731230 6.009811 4.933965 2.705080 15 H 4.039393 5.082758 5.925816 5.600306 4.004925 16 H 4.935250 1.795076 5.561091 3.710901 1.083025 17 O 4.635124 3.842088 5.837854 4.833174 3.042297 18 S 5.061337 2.957754 5.740347 4.255373 2.512281 19 O 6.365111 3.152921 6.852498 5.007834 3.044792 11 12 13 14 15 11 C 0.000000 12 H 2.636745 0.000000 13 H 4.574120 2.495280 0.000000 14 H 1.082001 3.715198 5.566612 0.000000 15 H 1.082476 2.431893 4.759145 1.801533 0.000000 16 H 2.724462 4.943951 6.017820 2.119277 3.751421 17 O 2.305278 4.046919 5.534013 2.292192 2.757633 18 S 3.258422 5.020420 6.033503 3.032684 3.983783 19 O 4.277445 6.339950 7.372323 3.731922 5.022205 16 17 18 19 16 H 0.000000 17 O 2.938235 0.000000 18 S 2.582093 1.429398 0.000000 19 O 2.835524 2.582499 1.421131 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261549 0.6726978 0.5823229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9961703040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634749741323E-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=9.74D-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 0.000021408 -0.000152325 -0.000406713 2 6 -0.000087815 -0.000015473 -0.000079336 3 6 -0.000516680 0.000110300 0.000622090 4 6 -0.000804008 0.000220024 0.000722325 5 6 -0.000689264 -0.000013992 0.000273448 6 6 -0.000217869 -0.000165177 -0.000294735 7 1 -0.000163071 -0.000002389 0.000296491 8 1 0.000027263 -0.000016359 -0.000069672 9 1 0.000010505 0.000001626 -0.000025656 10 6 -0.001559662 -0.000062440 0.002491740 11 6 -0.002121970 0.000654050 0.002347562 12 1 -0.000075953 -0.000005147 0.000022502 13 1 0.000000111 -0.000028499 -0.000062200 14 1 -0.000124474 0.000070046 0.000034172 15 1 -0.000308906 0.000012128 0.000404744 16 1 -0.000089140 0.000023618 0.000077753 17 8 0.002514856 0.000141884 -0.002749392 18 16 0.003796171 0.000583572 -0.003306263 19 8 0.000388498 -0.001355446 -0.000298858 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796171 RMS 0.001059429 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= -0.0000080260 Current lowest Hessian eigenvalue = 0.0000445903 Pt 6 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009883565 at pt 71 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.61526 # 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 -2.764824 -1.146144 -0.444091 2 6 0 -1.618692 -1.557448 0.136753 3 6 0 -0.642870 -0.607353 0.688281 4 6 0 -0.954717 0.832187 0.558990 5 6 0 -2.202924 1.199186 -0.121219 6 6 0 -3.064214 0.270652 -0.584738 7 1 0 0.772957 -2.106786 1.269672 8 1 0 -3.499065 -1.853624 -0.828932 9 1 0 -1.382283 -2.615905 0.241890 10 6 0 0.513980 -1.057590 1.227149 11 6 0 -0.105033 1.797774 0.971924 12 1 0 -2.403894 2.266047 -0.227902 13 1 0 -3.996163 0.542350 -1.076179 14 1 0 0.798258 1.616746 1.538961 15 1 0 -0.269178 2.849179 0.774280 16 1 0 1.184995 -0.448460 1.819523 17 8 0 1.493168 1.181966 -0.622573 18 16 0 1.988373 -0.156639 -0.633715 19 8 0 3.218473 -0.682970 -0.157314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349136 0.000000 3 C 2.464802 1.469385 0.000000 4 C 2.862945 2.515850 1.478594 0.000000 5 C 2.433218 2.829648 2.520445 1.468126 0.000000 6 C 1.454897 2.439678 2.873042 2.464429 1.348646 7 H 4.046692 2.702826 2.142634 3.482454 4.660461 8 H 1.089835 2.134495 3.465974 3.951407 3.391237 9 H 2.131241 1.089622 2.186385 3.488940 3.919212 10 C 3.681228 2.446857 1.353290 2.484907 3.780568 11 C 4.212628 3.774412 2.480798 1.350864 2.440167 12 H 3.438031 3.920284 3.492424 2.185239 1.090854 13 H 2.183287 3.395986 3.959761 3.465282 2.135202 14 H 4.925607 4.228870 2.783365 2.156106 3.455089 15 H 4.865725 4.652525 3.477737 2.141161 2.695138 16 H 4.605625 3.452858 2.155469 2.794166 4.237831 17 O 4.856177 4.214812 3.079394 2.740543 3.729980 18 S 4.858803 3.945480 2.978970 3.325974 4.434849 19 O 6.008046 4.924364 3.953571 4.497144 5.738934 6 7 8 9 10 6 C 0.000000 7 H 4.880054 0.000000 8 H 2.182034 4.766383 0.000000 9 H 3.441571 2.441434 2.491685 0.000000 10 C 4.225000 1.081522 4.578828 2.644786 0.000000 11 C 3.675873 4.013117 5.300494 4.652406 2.932817 12 H 2.131890 5.608634 4.304919 5.009775 4.655934 13 H 1.088055 5.938472 2.459457 4.306304 5.310981 14 H 4.608769 3.733343 6.009772 4.934824 2.707418 15 H 4.038311 5.088521 5.926113 5.602642 4.010146 16 H 4.934913 1.795036 5.561404 3.711827 1.082685 17 O 4.647758 3.862019 5.846348 4.841420 3.065272 18 S 5.070859 2.983822 5.747160 4.263332 2.539363 19 O 6.369006 3.169242 6.851775 5.006253 3.061269 11 12 13 14 15 11 C 0.000000 12 H 2.635075 0.000000 13 H 4.572932 2.495201 0.000000 14 H 1.081774 3.714454 5.565946 0.000000 15 H 1.082340 2.429285 4.757739 1.800846 0.000000 16 H 2.725466 4.943745 6.017574 2.119754 3.752543 17 O 2.340062 4.064245 5.545054 2.311745 2.799404 18 S 3.283315 5.032504 6.041443 3.046603 4.014216 19 O 4.298251 6.349228 7.375412 3.744795 5.050511 16 17 18 19 16 H 0.000000 17 O 2.952473 0.000000 18 S 2.597875 1.427311 0.000000 19 O 2.845684 2.582853 1.420256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125623 0.6693443 0.5805730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5981066544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687637113475E-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 0.000043700 -0.000153887 -0.000437669 2 6 -0.000085712 0.000001161 -0.000058834 3 6 -0.000540109 0.000130993 0.000641755 4 6 -0.000828330 0.000207909 0.000732168 5 6 -0.000719210 -0.000028052 0.000314394 6 6 -0.000225387 -0.000175117 -0.000290966 7 1 -0.000152223 0.000008263 0.000279227 8 1 0.000032923 -0.000017258 -0.000075846 9 1 0.000012087 0.000003670 -0.000022657 10 6 -0.001472382 0.000045945 0.002331118 11 6 -0.001980120 0.000560700 0.002170115 12 1 -0.000080679 -0.000006430 0.000030880 13 1 -0.000000781 -0.000029008 -0.000060747 14 1 -0.000120776 0.000060751 0.000052413 15 1 -0.000279632 0.000005346 0.000364976 16 1 -0.000090412 0.000031847 0.000085999 17 8 0.002404419 0.000170800 -0.002574554 18 16 0.003719025 0.000573044 -0.003175532 19 8 0.000363599 -0.001390677 -0.000306242 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719025 RMS 0.001015306 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008542552 at pt 71 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.88449 # 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 -2.764367 -1.147260 -0.446912 2 6 0 -1.619399 -1.557438 0.136333 3 6 0 -0.646052 -0.606656 0.692523 4 6 0 -0.959759 0.833811 0.563755 5 6 0 -2.207728 1.198958 -0.119203 6 6 0 -3.065640 0.269651 -0.586553 7 1 0 0.762529 -2.106136 1.289343 8 1 0 -3.496513 -1.855104 -0.834947 9 1 0 -1.381337 -2.615665 0.240302 10 6 0 0.504586 -1.057033 1.241531 11 6 0 -0.117573 1.800762 0.985242 12 1 0 -2.410139 2.265614 -0.225247 13 1 0 -3.996489 0.540160 -1.080799 14 1 0 0.791372 1.619887 1.542853 15 1 0 -0.289328 2.852958 0.799328 16 1 0 1.179463 -0.444587 1.825472 17 8 0 1.504502 1.182549 -0.634409 18 16 0 1.997016 -0.155126 -0.641128 19 8 0 3.220253 -0.689704 -0.158752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348842 0.000000 3 C 2.465324 1.469944 0.000000 4 C 2.864036 2.517119 1.479844 0.000000 5 C 2.433512 2.830045 2.521502 1.468738 0.000000 6 C 1.455301 2.439761 2.873735 2.464999 1.348347 7 H 4.046359 2.702606 2.142133 3.483682 4.661553 8 H 1.089795 2.134373 3.466542 3.952437 3.391247 9 H 2.131021 1.089645 2.186610 3.490162 3.919632 10 C 3.680359 2.446054 1.352117 2.485755 3.781236 11 C 4.212768 3.775399 2.482063 1.349786 2.439409 12 H 3.438360 3.920681 3.493457 2.185449 1.090858 13 H 2.183420 3.395863 3.960465 3.465908 2.135029 14 H 4.925398 4.229126 2.783297 2.154764 3.454592 15 H 4.866279 4.654057 3.479597 2.140544 2.694378 16 H 4.605570 3.453296 2.154610 2.793296 4.237459 17 O 4.866869 4.226149 3.096270 2.762209 3.747847 18 S 4.867527 3.955930 2.994715 3.342493 4.448126 19 O 6.008999 4.925674 3.959783 4.507284 5.747311 6 7 8 9 10 6 C 0.000000 7 H 4.880392 0.000000 8 H 2.182187 4.766033 0.000000 9 H 3.441746 2.440547 2.491703 0.000000 10 C 4.224749 1.081405 4.577934 2.643577 0.000000 11 C 3.675043 4.016330 5.300536 4.653693 2.935943 12 H 2.131687 5.609992 4.304912 5.010195 4.656936 13 H 1.088087 5.938746 2.459209 4.306223 5.310736 14 H 4.608041 3.734748 6.009614 4.935301 2.709048 15 H 4.037579 5.093048 5.926445 5.604537 4.014210 16 H 4.934460 1.794997 5.561667 3.712686 1.082375 17 O 4.660673 3.881597 5.854717 4.849703 3.087833 18 S 5.080738 3.009505 5.753813 4.271351 2.566163 19 O 6.373054 3.184912 6.850573 5.004318 3.077429 11 12 13 14 15 11 C 0.000000 12 H 2.633863 0.000000 13 H 4.572049 2.495128 0.000000 14 H 1.081585 3.713868 5.565336 0.000000 15 H 1.082211 2.427461 4.756779 1.800335 0.000000 16 H 2.725780 4.943266 6.017193 2.119561 3.752882 17 O 2.374149 4.082262 5.556332 2.332442 2.839665 18 S 3.307879 5.045390 6.049697 3.061702 4.043619 19 O 4.318821 6.359217 7.378624 3.758873 5.077945 16 17 18 19 16 H 0.000000 17 O 2.967193 0.000000 18 S 2.614632 1.425479 0.000000 19 O 2.856930 2.583676 1.419425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992647 0.6659334 0.5787919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2018355169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737578518675E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-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 0.000065615 -0.000152639 -0.000457698 2 6 -0.000081574 0.000013966 -0.000038164 3 6 -0.000553156 0.000146067 0.000648879 4 6 -0.000837383 0.000193764 0.000728482 5 6 -0.000734651 -0.000038835 0.000345435 6 6 -0.000227385 -0.000180634 -0.000280266 7 1 -0.000138223 0.000016882 0.000256146 8 1 0.000037880 -0.000017426 -0.000080032 9 1 0.000013159 0.000005258 -0.000019269 10 6 -0.001363260 0.000134990 0.002139351 11 6 -0.001823061 0.000477325 0.001972319 12 1 -0.000083891 -0.000007531 0.000037981 13 1 -0.000001687 -0.000029073 -0.000057859 14 1 -0.000115858 0.000052088 0.000065473 15 1 -0.000248762 0.000001652 0.000321420 16 1 -0.000089530 0.000037968 0.000090066 17 8 0.002278102 0.000190822 -0.002369487 18 16 0.003574276 0.000546673 -0.002993614 19 8 0.000329388 -0.001391317 -0.000309163 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574276 RMS 0.000957956 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007516416 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.15373 # 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 -2.763759 -1.148413 -0.450049 2 6 0 -1.620090 -1.557354 0.136039 3 6 0 -0.649584 -0.605775 0.697056 4 6 0 -0.965243 0.835387 0.568786 5 6 0 -2.212901 1.198670 -0.116838 6 6 0 -3.067187 0.268513 -0.588420 7 1 0 0.752471 -2.104844 1.308567 8 1 0 -3.493469 -1.856728 -0.841694 9 1 0 -1.380259 -2.615312 0.238868 10 6 0 0.495377 -1.055893 1.255603 11 6 0 -0.129834 1.803503 0.998150 12 1 0 -2.417039 2.265095 -0.221888 13 1 0 -3.996916 0.537806 -1.085491 14 1 0 0.783825 1.622851 1.547768 15 1 0 -0.308504 2.856257 0.822924 16 1 0 1.173406 -0.440286 1.832001 17 8 0 1.515974 1.183314 -0.646017 18 16 0 2.005857 -0.153609 -0.648577 19 8 0 3.221986 -0.696868 -0.160290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348596 0.000000 3 C 2.465775 1.470417 0.000000 4 C 2.864987 2.518194 1.480892 0.000000 5 C 2.433778 2.830379 2.522382 1.469254 0.000000 6 C 1.455643 2.439820 2.874306 2.465490 1.348104 7 H 4.046155 2.702520 2.141707 3.484648 4.662448 8 H 1.089757 2.134276 3.467033 3.953335 3.391272 9 H 2.130839 1.089664 2.186793 3.491190 3.919985 10 C 3.679644 2.445422 1.351117 2.486377 3.781722 11 C 4.212915 3.776170 2.483026 1.348893 2.438892 12 H 3.438649 3.921015 3.494317 2.185622 1.090857 13 H 2.183529 3.395753 3.961046 3.466443 2.134886 14 H 4.925092 4.229124 2.783010 2.153542 3.454158 15 H 4.866839 4.655323 3.481069 2.140049 2.693970 16 H 4.605482 3.453657 2.153782 2.792288 4.236889 17 O 4.877650 4.237661 3.113571 2.784463 3.766269 18 S 4.876298 3.966561 3.011070 3.359690 4.461987 19 O 6.009742 4.926860 3.966408 4.517991 5.756123 6 7 8 9 10 6 C 0.000000 7 H 4.880694 0.000000 8 H 2.182319 4.765836 0.000000 9 H 3.441886 2.439953 2.491730 0.000000 10 C 4.224492 1.081295 4.577213 2.642640 0.000000 11 C 3.674431 4.018706 5.300600 4.654675 2.938251 12 H 2.131520 5.611101 4.304914 5.010547 4.657694 13 H 1.088116 5.939006 2.459002 4.306156 5.310490 14 H 4.607366 3.735493 6.009346 4.935434 2.710025 15 H 4.037157 5.096473 5.926819 5.606055 4.017257 16 H 4.933909 1.794971 5.561895 3.713491 1.082095 17 O 4.673922 3.900681 5.862991 4.858060 3.109956 18 S 5.090931 3.034585 5.760250 4.279406 2.592598 19 O 6.377221 3.199757 6.848863 5.002041 3.093226 11 12 13 14 15 11 C 0.000000 12 H 2.633034 0.000000 13 H 4.571420 2.495065 0.000000 14 H 1.081428 3.713447 5.564787 0.000000 15 H 1.082090 2.426319 4.756222 1.799964 0.000000 16 H 2.725496 4.942554 6.016698 2.118749 3.752531 17 O 2.407614 4.101065 5.567924 2.354129 2.878411 18 S 3.332142 5.059071 6.058237 3.077840 4.071962 19 O 4.339186 6.369900 7.381935 3.774015 5.104485 16 17 18 19 16 H 0.000000 17 O 2.982280 0.000000 18 S 2.632190 1.423852 0.000000 19 O 2.869101 2.584858 1.418635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862683 0.6624773 0.5769796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8079626659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784168340289E-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=2.23D-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 0.000085363 -0.000149362 -0.000466850 2 6 -0.000076235 0.000023456 -0.000019282 3 6 -0.000555941 0.000155902 0.000644517 4 6 -0.000833119 0.000179454 0.000714228 5 6 -0.000738207 -0.000047113 0.000366754 6 6 -0.000225088 -0.000182346 -0.000264672 7 1 -0.000122927 0.000023187 0.000230321 8 1 0.000041936 -0.000016978 -0.000082150 9 1 0.000013807 0.000006443 -0.000015865 10 6 -0.001245046 0.000202368 0.001936243 11 6 -0.001666338 0.000408308 0.001771755 12 1 -0.000085702 -0.000008540 0.000043556 13 1 -0.000002510 -0.000028784 -0.000054101 14 1 -0.000110160 0.000044788 0.000073665 15 1 -0.000219352 0.000000390 0.000278474 16 1 -0.000086896 0.000041995 0.000090922 17 8 0.002149443 0.000203918 -0.002154190 18 16 0.003386361 0.000508092 -0.002785134 19 8 0.000290611 -0.001365180 -0.000308191 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386361 RMS 0.000894227 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006713248 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.42297 # 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 -2.762992 -1.149607 -0.453480 2 6 0 -1.620762 -1.557206 0.135868 3 6 0 -0.653433 -0.604726 0.701867 4 6 0 -0.971143 0.836932 0.574071 5 6 0 -2.218443 1.198324 -0.114135 6 6 0 -3.068849 0.267245 -0.590319 7 1 0 0.742868 -2.102966 1.327157 8 1 0 -3.489938 -1.858483 -0.849127 9 1 0 -1.379055 -2.614860 0.237598 10 6 0 0.486371 -1.054234 1.269311 11 6 0 -0.141873 1.806067 1.010637 12 1 0 -2.424595 2.264489 -0.217840 13 1 0 -3.997454 0.535285 -1.090217 14 1 0 0.775694 1.625701 1.553544 15 1 0 -0.326775 2.859181 0.845018 16 1 0 1.166914 -0.435603 1.839002 17 8 0 1.527649 1.184244 -0.657372 18 16 0 2.014852 -0.152107 -0.656036 19 8 0 3.223656 -0.704419 -0.161930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466162 1.470815 0.000000 4 C 2.865819 2.519111 1.481772 0.000000 5 C 2.434023 2.830666 2.523115 1.469691 0.000000 6 C 1.455933 2.439861 2.874771 2.465911 1.347906 7 H 4.046062 2.702549 2.141347 3.485394 4.663176 8 H 1.089721 2.134198 3.467455 3.954122 3.391310 9 H 2.130689 1.089680 2.186940 3.492058 3.920288 10 C 3.679057 2.444930 1.350260 2.486807 3.782057 11 C 4.213064 3.776763 2.483738 1.348148 2.438567 12 H 3.438908 3.921302 3.495035 2.185764 1.090853 13 H 2.183619 3.395654 3.961523 3.466901 2.134769 14 H 4.924710 4.228912 2.782546 2.152432 3.453790 15 H 4.867405 4.656369 3.482220 2.139654 2.693851 16 H 4.605370 3.453953 2.152984 2.791179 4.236166 17 O 4.888561 4.249384 3.131304 2.807319 3.785302 18 S 4.885062 3.977324 3.027955 3.377504 4.476395 19 O 6.010253 4.927911 3.973399 4.529216 5.765341 6 7 8 9 10 6 C 0.000000 7 H 4.880963 0.000000 8 H 2.182434 4.765777 0.000000 9 H 3.442002 2.439617 2.491767 0.000000 10 C 4.224230 1.081192 4.576639 2.641931 0.000000 11 C 3.673993 4.020384 5.300678 4.655406 2.939884 12 H 2.131382 5.611996 4.304925 5.010850 4.658246 13 H 1.088141 5.939253 2.458826 4.306103 5.310238 14 H 4.606741 3.735677 6.008991 4.935282 2.710451 15 H 4.036991 5.098971 5.927233 5.607261 4.019459 16 H 4.933283 1.794965 5.562094 3.714244 1.081846 17 O 4.687555 3.919182 5.871212 4.866527 3.131637 18 S 5.101391 3.058897 5.766430 4.287463 2.618597 19 O 6.381478 3.213662 6.846637 4.999435 3.108625 11 12 13 14 15 11 C 0.000000 12 H 2.632514 0.000000 13 H 4.570994 2.495010 0.000000 14 H 1.081300 3.713180 5.564299 0.000000 15 H 1.081975 2.425732 4.755998 1.799701 0.000000 16 H 2.724737 4.941662 6.016115 2.117430 3.751628 17 O 2.440537 4.120722 5.579899 2.376651 2.915730 18 S 3.356145 5.073524 6.067030 3.094892 4.099298 19 O 4.359385 6.381244 7.385324 3.790096 5.130181 16 17 18 19 16 H 0.000000 17 O 2.997651 0.000000 18 S 2.650393 1.422393 0.000000 19 O 2.882044 2.586300 1.417884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735723 0.6589879 0.5751360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4168385876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827291396536E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-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 0.000101638 -0.000144597 -0.000465622 2 6 -0.000070021 0.000030388 -0.000003557 3 6 -0.000549163 0.000161364 0.000629728 4 6 -0.000817723 0.000165938 0.000691609 5 6 -0.000732092 -0.000053568 0.000378932 6 6 -0.000219785 -0.000181027 -0.000245741 7 1 -0.000107690 0.000027299 0.000204036 8 1 0.000044970 -0.000016061 -0.000082242 9 1 0.000014153 0.000007307 -0.000012734 10 6 -0.001126241 0.000249140 0.001735142 11 6 -0.001518791 0.000354243 0.001579694 12 1 -0.000086242 -0.000009514 0.000047525 13 1 -0.000003215 -0.000028218 -0.000049873 14 1 -0.000104117 0.000039126 0.000077747 15 1 -0.000193023 0.000000707 0.000238825 16 1 -0.000083039 0.000044123 0.000089466 17 8 0.002025614 0.000211844 -0.001941711 18 16 0.003174136 0.000461045 -0.002567405 19 8 0.000250633 -0.001319538 -0.000303818 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174136 RMS 0.000828709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006097893 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.69222 # 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 -2.762066 -1.150839 -0.457167 2 6 0 -1.621409 -1.556999 0.135810 3 6 0 -0.657561 -0.603524 0.706922 4 6 0 -0.977428 0.838461 0.579592 5 6 0 -2.224343 1.197922 -0.111114 6 6 0 -3.070622 0.265855 -0.592231 7 1 0 0.733768 -2.100573 1.344979 8 1 0 -3.485947 -1.860356 -0.857167 9 1 0 -1.377728 -2.614315 0.236488 10 6 0 0.477581 -1.052122 1.282615 11 6 0 -0.153748 1.808522 1.022704 12 1 0 -2.432792 2.263795 -0.213143 13 1 0 -3.998108 0.532598 -1.094943 14 1 0 0.767048 1.628514 1.560027 15 1 0 -0.344261 2.861837 0.865638 16 1 0 1.160065 -0.430598 1.846385 17 8 0 1.539586 1.185329 -0.668454 18 16 0 2.023963 -0.150640 -0.663485 19 8 0 3.225246 -0.712313 -0.163668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.466495 1.471151 0.000000 4 C 2.866551 2.519897 1.482514 0.000000 5 C 2.434251 2.830917 2.523726 1.470062 0.000000 6 C 1.456183 2.439889 2.875148 2.466274 1.347743 7 H 4.046058 2.702669 2.141044 3.485962 4.663765 8 H 1.089687 2.134135 3.467818 3.954814 3.391358 9 H 2.130567 1.089694 2.187059 3.492795 3.920553 10 C 3.678573 2.444549 1.349523 2.487086 3.782271 11 C 4.213212 3.777214 2.484253 1.347522 2.438388 12 H 3.439141 3.921553 3.495637 2.185884 1.090846 13 H 2.183694 3.395566 3.961912 3.467294 2.134671 14 H 4.924278 4.228547 2.781959 2.151426 3.453483 15 H 4.867972 4.657238 3.483113 2.139339 2.693949 16 H 4.605237 3.454192 2.152219 2.790009 4.235339 17 O 4.899646 4.261349 3.149462 2.830776 3.804990 18 S 4.893775 3.988164 3.045273 3.395866 4.491306 19 O 6.010520 4.928817 3.980697 4.540903 5.774926 6 7 8 9 10 6 C 0.000000 7 H 4.881204 0.000000 8 H 2.182535 4.765831 0.000000 9 H 3.442099 2.439487 2.491811 0.000000 10 C 4.223962 1.081097 4.576184 2.641401 0.000000 11 C 3.673689 4.021514 5.300767 4.655937 2.940990 12 H 2.131267 5.612713 4.304942 5.011116 4.658634 13 H 1.088165 5.939484 2.458674 4.306062 5.309983 14 H 4.606166 3.735431 6.008578 4.934918 2.710454 15 H 4.037022 5.100728 5.927677 5.608219 4.020991 16 H 4.932606 1.794980 5.562268 3.714940 1.081625 17 O 4.701624 3.937056 5.879438 4.875134 3.152890 18 S 5.112078 3.082332 5.772326 4.295479 2.644101 19 O 6.385799 3.226568 6.843906 4.996509 3.123598 11 12 13 14 15 11 C 0.000000 12 H 2.632229 0.000000 13 H 4.570724 2.494961 0.000000 14 H 1.081196 3.713043 5.563867 0.000000 15 H 1.081867 2.425568 4.756031 1.799519 0.000000 16 H 2.723640 4.940650 6.015473 2.115752 3.750332 17 O 2.473007 4.141278 5.592317 2.399866 2.951778 18 S 3.379937 5.088709 6.076044 3.112753 4.125738 19 O 4.379462 6.393203 7.388770 3.807011 5.155133 16 17 18 19 16 H 0.000000 17 O 3.013250 0.000000 18 S 2.669109 1.421076 0.000000 19 O 2.895626 2.587915 1.417171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611725 0.6554764 0.5732607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0286432422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867013191856E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113684 -0.000138768 -0.000455026 2 6 -0.000062983 0.000035460 0.000008201 3 6 -0.000534070 0.000163417 0.000605910 4 6 -0.000793512 0.000153650 0.000662451 5 6 -0.000718202 -0.000058663 0.000382739 6 6 -0.000212716 -0.000177461 -0.000224607 7 1 -0.000093378 0.000029585 0.000178843 8 1 0.000046931 -0.000014833 -0.000080479 9 1 0.000014327 0.000007932 -0.000010080 10 6 -0.001012294 0.000278328 0.001544489 11 6 -0.001384727 0.000313403 0.001402836 12 1 -0.000085653 -0.000010475 0.000049918 13 1 -0.000003821 -0.000027452 -0.000045429 14 1 -0.000098082 0.000035012 0.000078698 15 1 -0.000170372 0.000001833 0.000203825 16 1 -0.000078433 0.000044690 0.000086464 17 8 0.001909796 0.000215911 -0.001740153 18 16 0.002951868 0.000409278 -0.002352046 19 8 0.000211636 -0.001260849 -0.000296554 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951868 RMS 0.000764388 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005656592 at pt 71 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.96146 # 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 -2.760992 -1.152108 -0.461062 2 6 0 -1.622019 -1.556739 0.135848 3 6 0 -0.661922 -0.602181 0.712175 4 6 0 -0.984060 0.839986 0.585315 5 6 0 -2.230582 1.197463 -0.107805 6 6 0 -3.072505 0.264349 -0.594131 7 1 0 0.725191 -2.097738 1.361953 8 1 0 -3.481539 -1.862336 -0.865706 9 1 0 -1.376271 -2.613684 0.235519 10 6 0 0.469019 -1.049626 1.295489 11 6 0 -0.165519 1.810933 1.034365 12 1 0 -2.441598 2.263009 -0.207857 13 1 0 -3.998888 0.529746 -1.099630 14 1 0 0.757939 1.631373 1.567083 15 1 0 -0.361114 2.864315 0.884870 16 1 0 1.152930 -0.425335 1.854078 17 8 0 1.551836 1.186563 -0.679248 18 16 0 2.033148 -0.149227 -0.670905 19 8 0 3.226743 -0.720505 -0.165495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466780 1.471435 0.000000 4 C 2.867199 2.520576 1.483142 0.000000 5 C 2.434462 2.831138 2.524238 1.470382 0.000000 6 C 1.456398 2.439905 2.875451 2.466588 1.347609 7 H 4.046118 2.702852 2.140791 3.486391 4.664239 8 H 1.089655 2.134084 3.468132 3.955428 3.391412 9 H 2.130466 1.089706 2.187154 3.493426 3.920785 10 C 3.678172 2.444253 1.348885 2.487252 3.782392 11 C 4.213359 3.777557 2.484620 1.346994 2.438316 12 H 3.439353 3.921774 3.496143 2.185986 1.090838 13 H 2.183755 3.395487 3.962226 3.467633 2.134588 14 H 4.923822 4.228084 2.781301 2.150517 3.453229 15 H 4.868532 4.657964 3.483805 2.139089 2.694200 16 H 4.605091 3.454379 2.151489 2.788821 4.234455 17 O 4.910955 4.273575 3.168026 2.854821 3.825356 18 S 4.902406 3.999024 3.062921 3.414700 4.506667 19 O 6.010542 4.929563 3.988236 4.552989 5.784836 6 7 8 9 10 6 C 0.000000 7 H 4.881415 0.000000 8 H 2.182625 4.765969 0.000000 9 H 3.442180 2.439507 2.491862 0.000000 10 C 4.223694 1.081008 4.575825 2.641005 0.000000 11 C 3.673485 4.022236 5.300864 4.656319 2.941704 12 H 2.131172 5.613285 4.304964 5.011351 4.658894 13 H 1.088187 5.939696 2.458542 4.306030 5.309728 14 H 4.605639 3.734892 6.008131 4.934412 2.710166 15 H 4.037191 5.101924 5.928136 5.608981 4.022022 16 H 4.931906 1.795015 5.562418 3.715570 1.081432 17 O 4.716170 3.954298 5.887735 4.883901 3.173740 18 S 5.122952 3.104828 5.777930 4.303404 2.669069 19 O 6.390164 3.238461 6.840697 4.993263 3.138127 11 12 13 14 15 11 C 0.000000 12 H 2.632114 0.000000 13 H 4.570568 2.494917 0.000000 14 H 1.081113 3.713006 5.563483 0.000000 15 H 1.081767 2.425703 4.756244 1.799399 0.000000 16 H 2.722339 4.939575 6.014798 2.113867 3.748798 17 O 2.505118 4.162747 5.605236 2.423661 2.986753 18 S 3.403574 5.104572 6.085250 3.131339 4.151429 19 O 4.399464 6.405719 7.392258 3.824676 5.179470 16 17 18 19 16 H 0.000000 17 O 3.029040 0.000000 18 S 2.688226 1.419883 0.000000 19 O 2.909725 2.589626 1.416498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490633 0.6519526 0.5713538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6434574893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903504631140E-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=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121267 -0.000132235 -0.000436533 2 6 -0.000055116 0.000039181 0.000015738 3 6 -0.000512305 0.000162944 0.000574863 4 6 -0.000762758 0.000142716 0.000628403 5 6 -0.000698176 -0.000062651 0.000379078 6 6 -0.000204941 -0.000172359 -0.000202087 7 1 -0.000080454 0.000030502 0.000155677 8 1 0.000047839 -0.000013441 -0.000077153 9 1 0.000014441 0.000008385 -0.000008025 10 6 -0.000906396 0.000293764 0.001369070 11 6 -0.001265501 0.000282978 0.001244545 12 1 -0.000084088 -0.000011406 0.000050843 13 1 -0.000004375 -0.000026556 -0.000040921 14 1 -0.000092300 0.000032145 0.000077511 15 1 -0.000151340 0.000003205 0.000173889 16 1 -0.000073480 0.000044096 0.000082526 17 8 0.001802831 0.000217005 -0.001554116 18 16 0.002730004 0.000356241 -0.002146347 19 8 0.000174847 -0.001194513 -0.000286960 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730004 RMS 0.000703111 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005378047 at pt 71 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 = 3.23071 # 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 -2.759789 -1.153411 -0.465109 2 6 0 -1.622581 -1.556427 0.135955 3 6 0 -0.666466 -0.600706 0.717571 4 6 0 -0.990999 0.841516 0.591203 5 6 0 -2.237136 1.196945 -0.104246 6 6 0 -3.074501 0.262734 -0.595993 7 1 0 0.717135 -2.094527 1.378042 8 1 0 -3.476773 -1.864411 -0.874614 9 1 0 -1.374671 -2.612970 0.234652 10 6 0 0.460688 -1.046805 1.307922 11 6 0 -0.177241 1.813348 1.045651 12 1 0 -2.450968 2.262127 -0.202065 13 1 0 -3.999805 0.526734 -1.104236 14 1 0 0.748408 1.634347 1.574607 15 1 0 -0.377486 2.866689 0.902846 16 1 0 1.145566 -0.419870 1.862021 17 8 0 1.564438 1.187939 -0.689748 18 16 0 2.042376 -0.147885 -0.678285 19 8 0 3.228137 -0.728955 -0.167402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467026 1.471677 0.000000 4 C 2.867778 2.521166 1.483677 0.000000 5 C 2.434659 2.831331 2.524666 1.470658 0.000000 6 C 1.456586 2.439911 2.875694 2.466861 1.347497 7 H 4.046221 2.703072 2.140578 3.486716 4.664621 8 H 1.089625 2.134042 3.468404 3.955975 3.391471 9 H 2.130382 1.089718 2.187229 3.493967 3.920989 10 C 3.677836 2.444019 1.348330 2.487336 3.782445 11 C 4.213503 3.777821 2.484881 1.346544 2.438315 12 H 3.439544 3.921968 3.496569 2.186074 1.090828 13 H 2.183807 3.395413 3.962481 3.467927 2.134518 14 H 4.923361 4.227570 2.780619 2.149698 3.453019 15 H 4.869074 4.658577 3.484346 2.138889 2.694546 16 H 4.604933 3.454518 2.150796 2.787648 4.233552 17 O 4.922533 4.286073 3.186963 2.879427 3.846409 18 S 4.910939 4.009849 3.080794 3.433931 4.522424 19 O 6.010329 4.930132 3.995943 4.565410 5.795023 6 7 8 9 10 6 C 0.000000 7 H 4.881598 0.000000 8 H 2.182704 4.766159 0.000000 9 H 3.442247 2.439626 2.491916 0.000000 10 C 4.223429 1.080927 4.575537 2.640705 0.000000 11 C 3.673352 4.022671 5.300966 4.656592 2.942145 12 H 2.131090 5.613738 4.304987 5.011558 4.659060 13 H 1.088207 5.939886 2.458427 4.306007 5.309476 14 H 4.605156 3.734183 6.007674 4.933827 2.709701 15 H 4.037449 5.102713 5.928597 5.609593 4.022693 16 H 4.931201 1.795067 5.562543 3.716128 1.081263 17 O 4.731232 3.970928 5.896171 4.892831 3.194218 18 S 5.133986 3.126366 5.783253 4.311184 2.693476 19 O 6.394559 3.249357 6.837048 4.989690 3.152203 11 12 13 14 15 11 C 0.000000 12 H 2.632116 0.000000 13 H 4.570491 2.494874 0.000000 14 H 1.081047 3.713042 5.563141 0.000000 15 H 1.081674 2.426036 4.756571 1.799325 0.000000 16 H 2.720945 4.938483 6.014115 2.111906 3.747156 17 O 2.536965 4.185117 5.618701 2.447955 3.020865 18 S 3.427111 5.121044 6.094629 3.150592 4.176526 19 O 4.419435 6.418723 7.395780 3.843026 5.203327 16 17 18 19 16 H 0.000000 17 O 3.045000 0.000000 18 S 2.707656 1.418797 0.000000 19 O 2.924243 2.591375 1.415864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372395 0.6484253 0.5694159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2613212675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936991697517E-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=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124585 -0.000125305 -0.000411913 2 6 -0.000046470 0.000041893 0.000019292 3 6 -0.000485692 0.000160643 0.000538620 4 6 -0.000727548 0.000133103 0.000591063 5 6 -0.000673408 -0.000065644 0.000369009 6 6 -0.000197243 -0.000166331 -0.000178863 7 1 -0.000069091 0.000030487 0.000134987 8 1 0.000047773 -0.000012016 -0.000072633 9 1 0.000014569 0.000008719 -0.000006599 10 6 -0.000810115 0.000299226 0.001211075 11 6 -0.001160726 0.000259973 0.001105811 12 1 -0.000081706 -0.000012263 0.000050470 13 1 -0.000004926 -0.000025589 -0.000036450 14 1 -0.000086912 0.000030151 0.000075037 15 1 -0.000135521 0.000004471 0.000148830 16 1 -0.000068497 0.000042721 0.000078083 17 8 0.001704299 0.000215799 -0.001385747 18 16 0.002515762 0.000304775 -0.001954477 19 8 0.000140867 -0.001124815 -0.000275593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515762 RMS 0.000645920 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005243469 at pt 71 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 3.49997 # 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 -2.758478 -1.154747 -0.469246 2 6 0 -1.623077 -1.556064 0.136105 3 6 0 -0.671145 -0.599110 0.723052 4 6 0 -0.998204 0.843059 0.597212 5 6 0 -2.243973 1.196370 -0.100483 6 6 0 -3.076614 0.261015 -0.597790 7 1 0 0.709584 -2.091000 1.393250 8 1 0 -3.471712 -1.866573 -0.883758 9 1 0 -1.372910 -2.612176 0.233842 10 6 0 0.452589 -1.043708 1.319913 11 6 0 -0.188963 1.815806 1.056601 12 1 0 -2.460842 2.261147 -0.195868 13 1 0 -4.000877 0.523564 -1.108714 14 1 0 0.738481 1.637486 1.582528 15 1 0 -0.393523 2.869017 0.919717 16 1 0 1.138017 -0.414248 1.870169 17 8 0 1.577421 1.189453 -0.699951 18 16 0 2.051619 -0.146626 -0.685614 19 8 0 3.229417 -0.737629 -0.169378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467239 1.471884 0.000000 4 C 2.868296 2.521681 1.484134 0.000000 5 C 2.434842 2.831498 2.525024 1.470900 0.000000 6 C 1.456749 2.439908 2.875886 2.467102 1.347403 7 H 4.046346 2.703308 2.140400 3.486963 4.664926 8 H 1.089595 2.134007 3.468642 3.956465 3.391531 9 H 2.130312 1.089728 2.187289 3.494436 3.921166 10 C 3.677550 2.443829 1.347846 2.487365 3.782449 11 C 4.213645 3.778029 2.485070 1.346160 2.438362 12 H 3.439718 3.922138 3.496928 2.186152 1.090817 13 H 2.183850 3.395344 3.962686 3.468184 2.134457 14 H 4.922913 4.227040 2.779948 2.148963 3.452846 15 H 4.869590 4.659098 3.484774 2.138727 2.694943 16 H 4.604767 3.454615 2.150144 2.786518 4.232661 17 O 4.934422 4.298842 3.206235 2.904560 3.868135 18 S 4.919366 4.020588 3.098794 3.453483 4.538517 19 O 6.009892 4.930502 4.003748 4.578102 5.805437 6 7 8 9 10 6 C 0.000000 7 H 4.881753 0.000000 8 H 2.182776 4.766379 0.000000 9 H 3.442303 2.439802 2.491972 0.000000 10 C 4.223170 1.080854 4.575304 2.640471 0.000000 11 C 3.673270 4.022915 5.301070 4.656789 2.942404 12 H 2.131020 5.614097 4.305012 5.011739 4.659157 13 H 1.088226 5.940051 2.458328 4.305988 5.309231 14 H 4.604716 3.733399 6.007223 4.933209 2.709152 15 H 4.037756 5.103218 5.929045 5.610088 4.023117 16 H 4.930509 1.795133 5.562640 3.716612 1.081116 17 O 4.746839 3.986979 5.904813 4.901918 3.214359 18 S 5.145159 3.146955 5.788321 4.318765 2.717313 19 O 6.398973 3.259291 6.833006 4.985772 3.165824 11 12 13 14 15 11 C 0.000000 12 H 2.632194 0.000000 13 H 4.570467 2.494833 0.000000 14 H 1.080995 3.713128 5.562834 0.000000 15 H 1.081589 2.426488 4.756961 1.799283 0.000000 16 H 2.719542 4.937412 6.013440 2.109971 3.745504 17 O 2.568639 4.208349 5.632753 2.472705 3.054322 18 S 3.450603 5.138048 6.104169 3.170467 4.201180 19 O 4.439411 6.432139 7.399332 3.862009 5.226827 16 17 18 19 16 H 0.000000 17 O 3.061120 0.000000 18 S 2.727328 1.417807 0.000000 19 O 2.939096 2.593114 1.415271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256968 0.6449014 0.5674478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8822711071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967722871746E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124132 -0.000118228 -0.000383045 2 6 -0.000037250 0.000043795 0.000019505 3 6 -0.000456007 0.000157057 0.000499266 4 6 -0.000689683 0.000124656 0.000551905 5 6 -0.000645117 -0.000067693 0.000353757 6 6 -0.000190076 -0.000159861 -0.000155589 7 1 -0.000059268 0.000029903 0.000116889 8 1 0.000046865 -0.000010651 -0.000067316 9 1 0.000014748 0.000008974 -0.000005756 10 6 -0.000723920 0.000297897 0.001070865 11 6 -0.001069042 0.000241821 0.000986008 12 1 -0.000078669 -0.000012997 0.000049013 13 1 -0.000005505 -0.000024595 -0.000032097 14 1 -0.000081983 0.000028687 0.000071925 15 1 -0.000122392 0.000005459 0.000128154 16 1 -0.000063688 0.000040891 0.000073480 17 8 0.001613286 0.000212718 -0.001235527 18 16 0.002313775 0.000257018 -0.001778412 19 8 0.000109794 -0.001054852 -0.000263024 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313775 RMS 0.000593297 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005229786 at pt 71 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 3.76922 # 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 -2.757087 -1.156112 -0.473414 2 6 0 -1.623492 -1.555653 0.136265 3 6 0 -0.675914 -0.597400 0.728560 4 6 0 -1.005637 0.844617 0.603299 5 6 0 -2.251060 1.195738 -0.096565 6 6 0 -3.078850 0.259199 -0.599494 7 1 0 0.702515 -2.087201 1.407605 8 1 0 -3.466426 -1.868812 -0.893003 9 1 0 -1.370966 -2.611302 0.233034 10 6 0 0.444718 -1.040374 1.331471 11 6 0 -0.200726 1.818328 1.067262 12 1 0 -2.471152 2.260069 -0.189374 13 1 0 -4.002120 0.520241 -1.113018 14 1 0 0.728173 1.640820 1.590807 15 1 0 -0.409347 2.871333 0.935643 16 1 0 1.130315 -0.408501 1.878490 17 8 0 1.590801 1.191097 -0.709866 18 16 0 2.060856 -0.145456 -0.692885 19 8 0 3.230571 -0.746498 -0.171411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472062 0.000000 4 C 2.868764 2.522134 1.484527 0.000000 5 C 2.435011 2.831643 2.525324 1.471114 0.000000 6 C 1.456892 2.439897 2.876038 2.467315 1.347323 7 H 4.046481 2.703546 2.140251 3.487154 4.665171 8 H 1.089567 2.133978 3.468849 3.956905 3.391591 9 H 2.130253 1.089738 2.187337 3.494844 3.921320 10 C 3.677304 2.443670 1.347421 2.487359 3.782420 11 C 4.213783 3.778197 2.485209 1.345829 2.438439 12 H 3.439874 3.922283 3.497230 2.186223 1.090805 13 H 2.183887 3.395278 3.962850 3.468411 2.134405 14 H 4.922487 4.226519 2.779309 2.148303 3.452702 15 H 4.870076 4.659545 3.485119 2.138596 2.695363 16 H 4.604593 3.454673 2.149531 2.785445 4.231799 17 O 4.946659 4.311873 3.225800 2.930177 3.890508 18 S 4.927694 4.031199 3.116836 3.473286 4.554889 19 O 6.009247 4.930652 4.011584 4.591000 5.816027 6 7 8 9 10 6 C 0.000000 7 H 4.881882 0.000000 8 H 2.182841 4.766608 0.000000 9 H 3.442347 2.440004 2.492028 0.000000 10 C 4.222920 1.080787 4.575111 2.640281 0.000000 11 C 3.673222 4.023038 5.301173 4.656933 2.942548 12 H 2.130957 5.614380 4.305035 5.011896 4.659206 13 H 1.088244 5.940192 2.458241 4.305972 5.308994 14 H 4.604316 3.732608 6.006787 4.932593 2.708580 15 H 4.038086 5.103533 5.929473 5.610495 4.023377 16 H 4.929838 1.795210 5.562707 3.717023 1.080989 17 O 4.763009 4.002495 5.913723 4.911146 3.234196 18 S 5.156457 3.166626 5.793172 4.326097 2.740584 19 O 6.403396 3.268309 6.828620 4.981487 3.178993 11 12 13 14 15 11 C 0.000000 12 H 2.632319 0.000000 13 H 4.570476 2.494791 0.000000 14 H 1.080954 3.713246 5.562557 0.000000 15 H 1.081511 2.427004 4.757380 1.799265 0.000000 16 H 2.718185 4.936385 6.012784 2.108127 3.743906 17 O 2.600225 4.232384 5.647419 2.497894 3.087310 18 S 3.474092 5.155499 6.113865 3.190937 4.225521 19 O 4.459422 6.445884 7.402910 3.881585 5.250074 16 17 18 19 16 H 0.000000 17 O 3.077392 0.000000 18 S 2.747193 1.416903 0.000000 19 O 2.954219 2.594813 1.414716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144310 0.6413870 0.5654512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5063614827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995948819008E-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=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120608 -0.000111193 -0.000351756 2 6 -0.000027752 0.000045029 0.000017254 3 6 -0.000424849 0.000152554 0.000458725 4 6 -0.000650638 0.000117181 0.000512300 5 6 -0.000614365 -0.000068843 0.000334639 6 6 -0.000183583 -0.000153306 -0.000132919 7 1 -0.000050871 0.000029003 0.000101280 8 1 0.000045277 -0.000009406 -0.000061573 9 1 0.000014968 0.000009177 -0.000005385 10 6 -0.000647547 0.000292196 0.000947733 11 6 -0.000988718 0.000226591 0.000883514 12 1 -0.000075140 -0.000013562 0.000046717 13 1 -0.000006108 -0.000023605 -0.000027944 14 1 -0.000077521 0.000027492 0.000068606 15 1 -0.000111425 0.000006111 0.000111221 16 1 -0.000059188 0.000038831 0.000068901 17 8 0.001528767 0.000208117 -0.001102848 18 16 0.002126585 0.000214329 -0.001618700 19 8 0.000081498 -0.000986696 -0.000249765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126585 RMS 0.000545348 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005307672 at pt 71 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.03848 # 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 -2.755642 -1.157505 -0.477558 2 6 0 -1.623814 -1.555194 0.136409 3 6 0 -0.680733 -0.595585 0.734047 4 6 0 -1.013259 0.846193 0.609424 5 6 0 -2.258359 1.195049 -0.092545 6 6 0 -3.081215 0.257291 -0.601083 7 1 0 0.695900 -2.083168 1.421153 8 1 0 -3.460981 -1.871122 -0.902229 9 1 0 -1.368819 -2.610350 0.232179 10 6 0 0.437067 -1.036837 1.342613 11 6 0 -0.212562 1.820926 1.077684 12 1 0 -2.481824 2.258894 -0.182693 13 1 0 -4.003551 0.516770 -1.117106 14 1 0 0.717492 1.644358 1.599426 15 1 0 -0.425057 2.873661 0.950777 16 1 0 1.122486 -0.402651 1.886956 17 8 0 1.604581 1.192866 -0.719500 18 16 0 2.070070 -0.144377 -0.700096 19 8 0 3.231590 -0.755538 -0.173489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467587 1.472217 0.000000 4 C 2.869188 2.522534 1.484866 0.000000 5 C 2.435167 2.831766 2.525574 1.471304 0.000000 6 C 1.457019 2.439879 2.876157 2.467504 1.347254 7 H 4.046616 2.703775 2.140126 3.487303 4.665366 8 H 1.089540 2.133954 3.469030 3.957302 3.391651 9 H 2.130203 1.089747 2.187376 3.495201 3.921452 10 C 3.677088 2.443533 1.347047 2.487330 3.782369 11 C 4.213916 3.778336 2.485316 1.345544 2.438533 12 H 3.440015 3.922407 3.497483 2.186289 1.090793 13 H 2.183917 3.395215 3.962981 3.468613 2.134358 14 H 4.922089 4.226023 2.778716 2.147713 3.452583 15 H 4.870531 4.659932 3.485399 2.138488 2.695785 16 H 4.604412 3.454697 2.148959 2.784440 4.230979 17 O 4.959267 4.325153 3.245615 2.956232 3.913487 18 S 4.935935 4.041649 3.134848 3.493278 4.571485 19 O 6.008409 4.930561 4.019388 4.604045 5.826738 6 7 8 9 10 6 C 0.000000 7 H 4.881986 0.000000 8 H 2.182900 4.766836 0.000000 9 H 3.442381 2.440214 2.492084 0.000000 10 C 4.222680 1.080728 4.574946 2.640120 0.000000 11 C 3.673198 4.023087 5.301274 4.657040 2.942621 12 H 2.130900 5.614603 4.305057 5.012030 4.659220 13 H 1.088262 5.940310 2.458167 4.305957 5.308767 14 H 4.603952 3.731850 6.006373 4.931998 2.708025 15 H 4.038420 5.103720 5.929876 5.610833 4.023529 16 H 4.929195 1.795295 5.562745 3.717367 1.080879 17 O 4.779750 4.017524 5.922950 4.920493 3.253763 18 S 5.167870 3.185428 5.797847 4.333142 2.763302 19 O 6.407820 3.276462 6.823935 4.976812 3.191716 11 12 13 14 15 11 C 0.000000 12 H 2.632474 0.000000 13 H 4.570507 2.494750 0.000000 14 H 1.080921 3.713385 5.562307 0.000000 15 H 1.081439 2.427547 4.757804 1.799264 0.000000 16 H 2.716905 4.935415 6.012153 2.106405 3.742398 17 O 2.631795 4.257145 5.662716 2.523528 3.119989 18 S 3.497618 5.173312 6.123715 3.211984 4.249658 19 O 4.479485 6.459875 7.406514 3.901720 5.273152 16 17 18 19 16 H 0.000000 17 O 3.093818 0.000000 18 S 2.767211 1.416077 0.000000 19 O 2.969559 2.596452 1.414199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034374 0.6378867 0.5634281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1336717912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102191026537E-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=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114829 -0.000104366 -0.000319649 2 6 -0.000018401 0.000045682 0.000013508 3 6 -0.000393488 0.000147414 0.000418636 4 6 -0.000611541 0.000110485 0.000473391 5 6 -0.000582099 -0.000069170 0.000313006 6 6 -0.000177660 -0.000146860 -0.000111538 7 1 -0.000043737 0.000027955 0.000087940 8 1 0.000043183 -0.000008313 -0.000055716 9 1 0.000015198 0.000009342 -0.000005347 10 6 -0.000580340 0.000283792 0.000840349 11 6 -0.000917971 0.000212983 0.000796201 12 1 -0.000071282 -0.000013931 0.000043839 13 1 -0.000006714 -0.000022637 -0.000024058 14 1 -0.000073485 0.000026392 0.000065311 15 1 -0.000102162 0.000006443 0.000097378 16 1 -0.000055055 0.000036679 0.000064457 17 8 0.001449776 0.000202297 -0.000986425 18 16 0.001955242 0.000177365 -0.001475029 19 8 0.000055705 -0.000921554 -0.000236255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955242 RMS 0.000501939 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005447873 at pt 71 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.30774 # 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 -2.754167 -1.158923 -0.481631 2 6 0 -1.624033 -1.554688 0.136516 3 6 0 -0.685571 -0.593673 0.739471 4 6 0 -1.021036 0.847787 0.615552 5 6 0 -2.265831 1.194306 -0.088472 6 6 0 -3.083711 0.255294 -0.602537 7 1 0 0.689711 -2.078931 1.433949 8 1 0 -3.455439 -1.873497 -0.911333 9 1 0 -1.366455 -2.609322 0.231236 10 6 0 0.429628 -1.033120 1.353359 11 6 0 -0.224494 1.823601 1.087916 12 1 0 -2.492784 2.257625 -0.175929 13 1 0 -4.005181 0.513156 -1.120948 14 1 0 0.706446 1.648095 1.608382 15 1 0 -0.440727 2.876010 0.965258 16 1 0 1.114547 -0.396715 1.895548 17 8 0 1.618759 1.194753 -0.728869 18 16 0 2.079252 -0.143384 -0.707245 19 8 0 3.232461 -0.764727 -0.175600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472351 0.000000 4 C 2.869572 2.522889 1.485160 0.000000 5 C 2.435311 2.831871 2.525783 1.471475 0.000000 6 C 1.457130 2.439856 2.876248 2.467674 1.347195 7 H 4.046747 2.703992 2.140022 3.487422 4.665520 8 H 1.089514 2.133934 3.469189 3.957661 3.391708 9 H 2.130160 1.089757 2.187407 3.495514 3.921566 10 C 3.676897 2.443412 1.346715 2.487288 3.782301 11 C 4.214045 3.778453 2.485401 1.345296 2.438638 12 H 3.440143 3.922510 3.497696 2.186350 1.090781 13 H 2.183943 3.395152 3.963084 3.468793 2.134318 14 H 4.921723 4.225558 2.778172 2.147184 3.452487 15 H 4.870953 4.660270 3.485632 2.138397 2.696197 16 H 4.604226 3.454695 2.148425 2.783504 4.230206 17 O 4.972263 4.338666 3.265643 2.982678 3.937022 18 S 4.944104 4.051917 3.152775 3.513403 4.588251 19 O 6.007392 4.930211 4.027106 4.617181 5.837517 6 7 8 9 10 6 C 0.000000 7 H 4.882068 0.000000 8 H 2.182954 4.767055 0.000000 9 H 3.442408 2.440420 2.492139 0.000000 10 C 4.222451 1.080675 4.574802 2.639979 0.000000 11 C 3.673192 4.023092 5.301371 4.657122 2.942651 12 H 2.130849 5.614775 4.305078 5.012143 4.659208 13 H 1.088278 5.940406 2.458102 4.305942 5.308549 14 H 4.603623 3.731144 6.005986 4.931435 2.707505 15 H 4.038750 5.103823 5.930253 5.611117 4.023610 16 H 4.928581 1.795386 5.562755 3.717652 1.080784 17 O 4.797057 4.032112 5.932532 4.929938 3.273092 18 S 5.179391 3.203416 5.802392 4.339873 2.785494 19 O 6.412233 3.283802 6.818994 4.971727 3.204001 11 12 13 14 15 11 C 0.000000 12 H 2.632645 0.000000 13 H 4.570551 2.494710 0.000000 14 H 1.080896 3.713538 5.562082 0.000000 15 H 1.081373 2.428095 4.758221 1.799275 0.000000 16 H 2.715715 4.934509 6.011549 2.104818 3.740996 17 O 2.663407 4.282548 5.678644 2.549623 3.152487 18 S 3.521204 5.191402 6.133720 3.233593 4.273676 19 O 4.499605 6.474028 7.410136 3.922378 5.296114 16 17 18 19 16 H 0.000000 17 O 3.110397 0.000000 18 S 2.787358 1.415321 0.000000 19 O 2.985071 2.598019 1.413719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927100 0.6344047 0.5613812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7643050749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104583114850E-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=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107565 -0.000097826 -0.000288037 2 6 -0.000009580 0.000045836 0.000009161 3 6 -0.000362959 0.000141813 0.000380310 4 6 -0.000573232 0.000104382 0.000436123 5 6 -0.000549124 -0.000068785 0.000290070 6 6 -0.000172048 -0.000140638 -0.000091993 7 1 -0.000037703 0.000026849 0.000076602 8 1 0.000040762 -0.000007373 -0.000050000 9 1 0.000015386 0.000009479 -0.000005492 10 6 -0.000521416 0.000273744 0.000747092 11 6 -0.000855139 0.000200212 0.000721757 12 1 -0.000067233 -0.000014100 0.000040608 13 1 -0.000007268 -0.000021695 -0.000020523 14 1 -0.000069827 0.000025295 0.000062144 15 1 -0.000094215 0.000006502 0.000086016 16 1 -0.000051300 0.000034517 0.000060211 17 8 0.001375535 0.000195528 -0.000884601 18 16 0.001799653 0.000146248 -0.001346587 19 8 0.000032142 -0.000859987 -0.000222859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799653 RMS 0.000462784 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005631896 at pt 71 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.57701 # 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 -2.752684 -1.160366 -0.485597 2 6 0 -1.624144 -1.554139 0.136573 3 6 0 -0.690400 -0.591673 0.744803 4 6 0 -1.028939 0.849398 0.621654 5 6 0 -2.273440 1.193512 -0.084387 6 6 0 -3.086335 0.253216 -0.603847 7 1 0 0.683915 -2.074515 1.446054 8 1 0 -3.449852 -1.875930 -0.920235 9 1 0 -1.363869 -2.608220 0.230179 10 6 0 0.422388 -1.029248 1.363735 11 6 0 -0.236535 1.826346 1.098000 12 1 0 -2.503961 2.256267 -0.169172 13 1 0 -4.007011 0.509407 -1.124525 14 1 0 0.695044 1.652014 1.617677 15 1 0 -0.456405 2.878382 0.979205 16 1 0 1.106512 -0.390705 1.904250 17 8 0 1.633319 1.196753 -0.737988 18 16 0 2.088395 -0.142472 -0.714335 19 8 0 3.233171 -0.774046 -0.177733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869922 2.523205 1.485415 0.000000 5 C 2.435444 2.831960 2.525957 1.471629 0.000000 6 C 1.457230 2.439827 2.876316 2.467826 1.347143 7 H 4.046870 2.704194 2.139934 3.487517 4.665641 8 H 1.089489 2.133918 3.469329 3.957986 3.391764 9 H 2.130123 1.089766 2.187432 3.495790 3.921663 10 C 3.676725 2.443303 1.346420 2.487236 3.782223 11 C 4.214171 3.778556 2.485470 1.345079 2.438750 12 H 3.440257 3.922596 3.497873 2.186407 1.090769 13 H 2.183966 3.395092 3.963164 3.468955 2.134281 14 H 4.921389 4.225129 2.777678 2.146712 3.452411 15 H 4.871347 4.660567 3.485825 2.138320 2.696596 16 H 4.604035 3.454670 2.147929 2.782636 4.229480 17 O 4.985652 4.352393 3.285850 3.009468 3.961057 18 S 4.952219 4.061994 3.170579 3.533616 4.605137 19 O 6.006204 4.929589 4.034693 4.630354 5.848313 6 7 8 9 10 6 C 0.000000 7 H 4.882132 0.000000 8 H 2.183004 4.767263 0.000000 9 H 3.442426 2.440618 2.492193 0.000000 10 C 4.222230 1.080628 4.574673 2.639852 0.000000 11 C 3.673198 4.023070 5.301465 4.657185 2.942654 12 H 2.130802 5.614908 4.305097 5.012238 4.659177 13 H 1.088294 5.940481 2.458046 4.305928 5.308340 14 H 4.603328 3.730496 6.005627 4.930909 2.707027 15 H 4.039069 5.103868 5.930605 5.611357 4.023644 16 H 4.927997 1.795480 5.562739 3.717885 1.080703 17 O 4.814913 4.046307 5.942493 4.939464 3.292214 18 S 5.191012 3.220658 5.806845 4.346280 2.807192 19 O 6.416619 3.290382 6.813829 4.966223 3.215860 11 12 13 14 15 11 C 0.000000 12 H 2.632827 0.000000 13 H 4.570606 2.494671 0.000000 14 H 1.080877 3.713702 5.561883 0.000000 15 H 1.081311 2.428637 4.758626 1.799294 0.000000 16 H 2.714615 4.933666 6.010974 2.103363 3.739699 17 O 2.695105 4.308504 5.695189 2.576196 3.184898 18 S 3.544869 5.209691 6.143873 3.255747 4.297632 19 O 4.519778 6.488263 7.413765 3.943522 5.318996 16 17 18 19 16 H 0.000000 17 O 3.127134 0.000000 18 S 2.807615 1.414629 0.000000 19 O 3.000714 2.599512 1.413273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822403 0.6309444 0.5593135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3983773847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106791509682E-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=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.97D-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 0.000099555 -0.000091631 -0.000257904 2 6 -0.000001661 0.000045561 0.000004973 3 6 -0.000333959 0.000135862 0.000344644 4 6 -0.000536286 0.000098706 0.000401162 5 6 -0.000516119 -0.000067820 0.000266840 6 6 -0.000166429 -0.000134650 -0.000074715 7 1 -0.000032609 0.000025731 0.000066990 8 1 0.000038169 -0.000006574 -0.000044593 9 1 0.000015481 0.000009590 -0.000005689 10 6 -0.000469876 0.000262685 0.000666329 11 6 -0.000798753 0.000187859 0.000657932 12 1 -0.000063115 -0.000014082 0.000037231 13 1 -0.000007722 -0.000020778 -0.000017390 14 1 -0.000066475 0.000024153 0.000059111 15 1 -0.000087284 0.000006342 0.000076614 16 1 -0.000047905 0.000032388 0.000056194 17 8 0.001305379 0.000188069 -0.000795559 18 16 0.001659076 0.000120707 -0.001232300 19 8 0.000010533 -0.000802118 -0.000209870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659076 RMS 0.000427518 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005847888 at pt 71 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.84627 # 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 -2.751208 -1.161830 -0.489429 2 6 0 -1.624147 -1.553549 0.136576 3 6 0 -0.695205 -0.589596 0.750028 4 6 0 -1.036940 0.851021 0.627712 5 6 0 -2.281150 1.192670 -0.080328 6 6 0 -3.089080 0.251060 -0.605014 7 1 0 0.678482 -2.069943 1.457531 8 1 0 -3.444261 -1.878416 -0.928878 9 1 0 -1.361066 -2.607047 0.229000 10 6 0 0.415335 -1.025241 1.373769 11 6 0 -0.248688 1.829151 1.107970 12 1 0 -2.515290 2.254827 -0.162496 13 1 0 -4.009035 0.505531 -1.127837 14 1 0 0.683298 1.656093 1.627309 15 1 0 -0.472123 2.880771 0.992713 16 1 0 1.098394 -0.384634 1.913047 17 8 0 1.648244 1.198857 -0.746871 18 16 0 2.097495 -0.141629 -0.721373 19 8 0 3.233710 -0.783478 -0.179880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870241 2.523487 1.485638 0.000000 5 C 2.435567 2.832035 2.526101 1.471769 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 4.046986 2.704383 2.139861 3.487593 4.665734 8 H 1.089465 2.133904 3.469451 3.958281 3.391818 9 H 2.130091 1.089776 2.187452 3.496035 3.921745 10 C 3.676568 2.443204 1.346157 2.487180 3.782137 11 C 4.214292 3.778645 2.485526 1.344890 2.438865 12 H 3.440361 3.922666 3.498020 2.186462 1.090756 13 H 2.183984 3.395032 3.963225 3.469101 2.134250 14 H 4.921087 4.224736 2.777231 2.146289 3.452353 15 H 4.871714 4.660830 3.485988 2.138254 2.696977 16 H 4.603842 3.454627 2.147469 2.781831 4.228801 17 O 4.999430 4.366322 3.306210 3.036558 3.985531 18 S 4.960295 4.071881 3.188239 3.553881 4.622102 19 O 6.004849 4.928684 4.042115 4.643517 5.859075 6 7 8 9 10 6 C 0.000000 7 H 4.882179 0.000000 8 H 2.183051 4.767457 0.000000 9 H 3.442439 2.440804 2.492246 0.000000 10 C 4.222019 1.080586 4.574557 2.639736 0.000000 11 C 3.673215 4.023031 5.301556 4.657234 2.942640 12 H 2.130760 5.615006 4.305116 5.012316 4.659132 13 H 1.088310 5.940540 2.457998 4.305913 5.308140 14 H 4.603066 3.729905 6.005297 4.930421 2.706591 15 H 4.039378 5.103873 5.930934 5.611562 4.023644 16 H 4.927441 1.795575 5.562701 3.718075 1.080633 17 O 4.833289 4.060158 5.952844 4.949058 3.311161 18 S 5.202721 3.237224 5.811244 4.352371 2.828436 19 O 6.420956 3.296255 6.808464 4.960297 3.227307 11 12 13 14 15 11 C 0.000000 12 H 2.633015 0.000000 13 H 4.570669 2.494633 0.000000 14 H 1.080861 3.713873 5.561710 0.000000 15 H 1.081255 2.429165 4.759017 1.799319 0.000000 16 H 2.713600 4.932884 6.010425 2.102027 3.738504 17 O 2.726914 4.334926 5.712324 2.603251 3.217289 18 S 3.568620 5.228109 6.154164 3.278424 4.321566 19 O 4.539988 6.502507 7.417380 3.965103 5.341807 16 17 18 19 16 H 0.000000 17 O 3.144033 0.000000 18 S 2.827972 1.413994 0.000000 19 O 3.016454 2.600930 1.412859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720172 0.6275087 0.5572284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0360093521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108834399302E-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=1.45D-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 0.000091387 -0.000085810 -0.000229903 2 6 0.000005066 0.000044905 0.000001486 3 6 -0.000306962 0.000129644 0.000312224 4 6 -0.000501046 0.000093321 0.000368873 5 6 -0.000483634 -0.000066423 0.000244100 6 6 -0.000160506 -0.000128843 -0.000059953 7 1 -0.000028322 0.000024616 0.000058855 8 1 0.000035541 -0.000005892 -0.000039607 9 1 0.000015449 0.000009665 -0.000005838 10 6 -0.000424822 0.000250995 0.000596512 11 6 -0.000747544 0.000175726 0.000602689 12 1 -0.000059026 -0.000013907 0.000033861 13 1 -0.000008028 -0.000019879 -0.000014688 14 1 -0.000063364 0.000022953 0.000056180 15 1 -0.000081131 0.000006023 0.000068734 16 1 -0.000044837 0.000030303 0.000052418 17 8 0.001238764 0.000180154 -0.000717466 18 16 0.001532354 0.000100256 -0.001130970 19 8 -0.000009340 -0.000747809 -0.000197505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532354 RMS 0.000395738 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006095618 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 5.11553 # 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 -2.749751 -1.163314 -0.493111 2 6 0 -1.624049 -1.552923 0.136528 3 6 0 -0.699974 -0.587453 0.755139 4 6 0 -1.045018 0.852652 0.633713 5 6 0 -2.288931 1.191781 -0.076322 6 6 0 -3.091933 0.248834 -0.606044 7 1 0 0.673376 -2.065238 1.468443 8 1 0 -3.438697 -1.880947 -0.937228 9 1 0 -1.358059 -2.605808 0.227706 10 6 0 0.408453 -1.021119 1.383491 11 6 0 -0.260951 1.832003 1.117854 12 1 0 -2.526713 2.253309 -0.155957 13 1 0 -4.011235 0.501540 -1.130900 14 1 0 0.671231 1.660304 1.637269 15 1 0 -0.487893 2.883170 1.005857 16 1 0 1.090203 -0.378514 1.921931 17 8 0 1.663510 1.201061 -0.755530 18 16 0 2.106552 -0.140842 -0.728369 19 8 0 3.234063 -0.793006 -0.182034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870534 2.523739 1.485833 0.000000 5 C 2.435682 2.832098 2.526220 1.471896 0.000000 6 C 1.457397 2.439760 2.876398 2.468087 1.347059 7 H 4.047093 2.704557 2.139800 3.487654 4.665805 8 H 1.089442 2.133893 3.469559 3.958550 3.391870 9 H 2.130063 1.089785 2.187469 3.496252 3.921816 10 C 3.676425 2.443112 1.345921 2.487119 3.782044 11 C 4.214411 3.778725 2.485572 1.344724 2.438984 12 H 3.440455 3.922723 3.498142 2.186513 1.090744 13 H 2.184000 3.394974 3.963269 3.469234 2.134221 14 H 4.920818 4.224377 2.776826 2.145912 3.452312 15 H 4.872057 4.661063 3.486124 2.138197 2.697340 16 H 4.603648 3.454571 2.147042 2.781086 4.228166 17 O 5.013582 4.380439 3.326704 3.063905 4.010387 18 S 4.968347 4.081593 3.205752 3.574170 4.639108 19 O 6.003326 4.927496 4.049345 4.656627 5.869755 6 7 8 9 10 6 C 0.000000 7 H 4.882211 0.000000 8 H 2.183094 4.767637 0.000000 9 H 3.442447 2.440978 2.492298 0.000000 10 C 4.221816 1.080549 4.574451 2.639629 0.000000 11 C 3.673242 4.022980 5.301644 4.657271 2.942613 12 H 2.130720 5.615078 4.305133 5.012381 4.659075 13 H 1.088324 5.940582 2.457957 4.305899 5.307946 14 H 4.602836 3.729366 6.004998 4.929969 2.706194 15 H 4.039675 5.103849 5.931242 5.611737 4.023620 16 H 4.926914 1.795670 5.562646 3.718228 1.080574 17 O 4.852146 4.073712 5.963581 4.958718 3.329964 18 S 5.214505 3.253194 5.815614 4.358172 2.849277 19 O 6.425220 3.301479 6.802915 4.953960 3.238360 11 12 13 14 15 11 C 0.000000 12 H 2.633206 0.000000 13 H 4.570739 2.494597 0.000000 14 H 1.080849 3.714049 5.561563 0.000000 15 H 1.081202 2.429676 4.759394 1.799347 0.000000 16 H 2.712663 4.932159 6.009903 2.100798 3.737401 17 O 2.758842 4.361730 5.730006 2.630782 3.249695 18 S 3.592454 5.246595 6.164577 3.301593 4.345496 19 O 4.560209 6.516691 7.420953 3.987067 5.364543 16 17 18 19 16 H 0.000000 17 O 3.161098 0.000000 18 S 2.848428 1.413410 0.000000 19 O 3.032262 2.602276 1.412473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620267 0.6241000 0.5551296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6773105394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110727797023E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 0.000083491 -0.000080354 -0.000204394 2 6 0.000010461 0.000043920 -0.000000971 3 6 -0.000282217 0.000123201 0.000283297 4 6 -0.000467700 0.000088104 0.000339402 5 6 -0.000452042 -0.000064731 0.000222370 6 6 -0.000154075 -0.000123162 -0.000047766 7 1 -0.000024723 0.000023508 0.000051972 8 1 0.000032979 -0.000005300 -0.000035098 9 1 0.000015263 0.000009698 -0.000005871 10 6 -0.000385467 0.000238882 0.000536255 11 6 -0.000700460 0.000163763 0.000554254 12 1 -0.000055038 -0.000013610 0.000030614 13 1 -0.000008160 -0.000018991 -0.000012421 14 1 -0.000060426 0.000021698 0.000053302 15 1 -0.000075573 0.000005595 0.000062026 16 1 -0.000042062 0.000028271 0.000048892 17 8 0.001175242 0.000171990 -0.000648564 18 16 0.001418183 0.000084299 -0.001041361 19 8 -0.000027675 -0.000696781 -0.000185939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418183 RMS 0.000367040 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006376973 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.38480 # 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 -2.748318 -1.164817 -0.496636 2 6 0 -1.623860 -1.552265 0.136442 3 6 0 -0.704703 -0.585255 0.760144 4 6 0 -1.053153 0.854283 0.639654 5 6 0 -2.296752 1.190850 -0.072389 6 6 0 -3.094878 0.246544 -0.606952 7 1 0 0.668563 -2.060422 1.478857 8 1 0 -3.433177 -1.883518 -0.945271 9 1 0 -1.354872 -2.604510 0.226319 10 6 0 0.401724 -1.016904 1.392938 11 6 0 -0.273313 1.834886 1.127668 12 1 0 -2.538182 2.251720 -0.149596 13 1 0 -4.013586 0.497444 -1.133740 14 1 0 0.658867 1.664619 1.647538 15 1 0 -0.503714 2.885567 1.018689 16 1 0 1.081944 -0.372362 1.930896 17 8 0 1.679092 1.203359 -0.763975 18 16 0 2.115567 -0.140099 -0.735335 19 8 0 3.234219 -0.802613 -0.184190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468147 1.472740 0.000000 4 C 2.870803 2.523966 1.486004 0.000000 5 C 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457469 2.439722 2.876417 2.468200 1.347024 7 H 4.047191 2.704719 2.139749 3.487704 4.665857 8 H 1.089420 2.133884 3.469654 3.958795 3.391920 9 H 2.130040 1.089794 2.187482 3.496445 3.921877 10 C 3.676294 2.443028 1.345708 2.487056 3.781948 11 C 4.214527 3.778796 2.485610 1.344578 2.439104 12 H 3.440541 3.922768 3.498242 2.186562 1.090732 13 H 2.184014 3.394917 3.963299 3.469354 2.134197 14 H 4.920580 4.224050 2.776459 2.145574 3.452288 15 H 4.872379 4.661271 3.486237 2.138145 2.697685 16 H 4.603456 3.454506 2.146647 2.780396 4.227572 17 O 5.028090 4.394737 3.347321 3.091471 4.035565 18 S 4.976385 4.091152 3.223127 3.594465 4.656123 19 O 6.001630 4.926024 4.056367 4.669645 5.880309 6 7 8 9 10 6 C 0.000000 7 H 4.882231 0.000000 8 H 2.183134 4.767805 0.000000 9 H 3.442451 2.441141 2.492349 0.000000 10 C 4.221621 1.080516 4.574353 2.639531 0.000000 11 C 3.673277 4.022920 5.301731 4.657299 2.942575 12 H 2.130684 5.615126 4.305150 5.012435 4.659008 13 H 1.088339 5.940611 2.457921 4.305884 5.307760 14 H 4.602636 3.728871 6.004728 4.929550 2.705829 15 H 4.039961 5.103802 5.931532 5.611886 4.023576 16 H 4.926414 1.795765 5.562576 3.718352 1.080524 17 O 4.871441 4.087020 5.974695 4.968449 3.348657 18 S 5.226348 3.268656 5.819978 4.363719 2.869772 19 O 6.429380 3.306115 6.797188 4.947232 3.249042 11 12 13 14 15 11 C 0.000000 12 H 2.633398 0.000000 13 H 4.570816 2.494562 0.000000 14 H 1.080840 3.714229 5.561440 0.000000 15 H 1.081153 2.430167 4.759757 1.799377 0.000000 16 H 2.711796 4.931487 6.009407 2.099661 3.736379 17 O 2.790882 4.388841 5.748184 2.658762 3.282127 18 S 3.616364 5.265099 6.175087 3.325216 4.369426 19 O 4.580409 6.530755 7.424451 4.009351 5.387182 16 17 18 19 16 H 0.000000 17 O 3.178335 0.000000 18 S 2.868991 1.412872 0.000000 19 O 3.048113 2.603554 1.412115 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522522 0.6207204 0.5530207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3223702451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112485644596E-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=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076158 -0.000075261 -0.000181506 2 6 0.000014461 0.000042635 -0.000002272 3 6 -0.000259778 0.000116558 0.000257890 4 6 -0.000436297 0.000082982 0.000312684 5 6 -0.000421627 -0.000062864 0.000201971 6 6 -0.000147020 -0.000117543 -0.000038050 7 1 -0.000021717 0.000022407 0.000046163 8 1 0.000030551 -0.000004774 -0.000031072 9 1 0.000014916 0.000009677 -0.000005754 10 6 -0.000351132 0.000226481 0.000484346 11 6 -0.000656642 0.000151976 0.000511133 12 1 -0.000051195 -0.000013226 0.000027558 13 1 -0.000008107 -0.000018105 -0.000010569 14 1 -0.000057600 0.000020401 0.000050431 15 1 -0.000070467 0.000005104 0.000056211 16 1 -0.000039551 0.000026289 0.000045622 17 8 0.001114436 0.000163738 -0.000587244 18 16 0.001315241 0.000072248 -0.000962247 19 8 -0.000044630 -0.000648723 -0.000175296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315241 RMS 0.000341039 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006702821 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.65407 # 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 -2.746914 -1.166337 -0.500006 2 6 0 -1.623594 -1.551582 0.136336 3 6 0 -0.709395 -0.583016 0.765055 4 6 0 -1.061331 0.855909 0.645533 5 6 0 -2.304590 1.189876 -0.068544 6 6 0 -3.097894 0.244196 -0.607757 7 1 0 0.664000 -2.055518 1.488842 8 1 0 -3.427714 -1.886123 -0.953006 9 1 0 -1.351536 -2.603159 0.224873 10 6 0 0.395127 -1.012616 1.402149 11 6 0 -0.285757 1.837784 1.137419 12 1 0 -2.549655 2.250066 -0.143437 13 1 0 -4.016056 0.493257 -1.136396 14 1 0 0.646241 1.669009 1.658084 15 1 0 -0.519571 2.887951 1.031241 16 1 0 1.073620 -0.366192 1.939944 17 8 0 1.694963 1.205747 -0.772209 18 16 0 2.124544 -0.139382 -0.742289 19 8 0 3.234163 -0.812283 -0.186346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871050 2.524171 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472119 0.000000 6 C 1.457533 2.439683 2.876425 2.468303 1.346994 7 H 4.047282 2.704869 2.139706 3.487742 4.665894 8 H 1.089399 2.133876 3.469738 3.959020 3.391969 9 H 2.130020 1.089803 2.187492 3.496617 3.921929 10 C 3.676172 2.442950 1.345516 2.486991 3.781849 11 C 4.214641 3.778860 2.485639 1.344449 2.439225 12 H 3.440620 3.922804 3.498324 2.186609 1.090719 13 H 2.184025 3.394861 3.963317 3.469465 2.134175 14 H 4.920370 4.223752 2.776124 2.145272 3.452277 15 H 4.872682 4.661457 3.486331 2.138099 2.698014 16 H 4.603267 3.454435 2.146280 2.779756 4.227017 17 O 5.042931 4.409211 3.368054 3.119220 4.061012 18 S 4.984419 4.100589 3.240386 3.614755 4.673124 19 O 5.999752 4.924276 4.063173 4.682537 5.890697 6 7 8 9 10 6 C 0.000000 7 H 4.882239 0.000000 8 H 2.183171 4.767960 0.000000 9 H 3.442451 2.441294 2.492399 0.000000 10 C 4.221433 1.080487 4.574263 2.639439 0.000000 11 C 3.673319 4.022852 5.301816 4.657317 2.942528 12 H 2.130651 5.615156 4.305165 5.012478 4.658935 13 H 1.088352 5.940627 2.457890 4.305869 5.307579 14 H 4.602464 3.728412 6.004487 4.929161 2.705490 15 H 4.040236 5.103737 5.931805 5.612013 4.023515 16 H 4.925940 1.795857 5.562495 3.718450 1.080482 17 O 4.891125 4.100133 5.986164 4.978263 3.367275 18 S 5.238233 3.283704 5.824351 4.369065 2.889989 19 O 6.433404 3.310230 6.791282 4.940139 3.259383 11 12 13 14 15 11 C 0.000000 12 H 2.633591 0.000000 13 H 4.570899 2.494529 0.000000 14 H 1.080832 3.714412 5.561341 0.000000 15 H 1.081108 2.430639 4.760107 1.799408 0.000000 16 H 2.710990 4.930863 6.008936 2.098605 3.735432 17 O 2.823013 4.416190 5.766802 2.687146 3.314574 18 S 3.640335 5.283580 6.185670 3.349246 4.393347 19 O 4.600549 6.544645 7.427833 4.031882 5.409692 16 17 18 19 16 H 0.000000 17 O 3.195752 0.000000 18 S 2.889681 1.412377 0.000000 19 O 3.063992 2.604769 1.411781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426749 0.6173712 0.5509053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9712490070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114119993060E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-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 0.000069533 -0.000070516 -0.000161189 2 6 0.000017121 0.000041083 -0.000002437 3 6 -0.000239612 0.000109742 0.000235842 4 6 -0.000406793 0.000077873 0.000288520 5 6 -0.000392533 -0.000060922 0.000183048 6 6 -0.000139343 -0.000111933 -0.000030589 7 1 -0.000019223 0.000021303 0.000041272 8 1 0.000028303 -0.000004294 -0.000027512 9 1 0.000014419 0.000009594 -0.000005483 10 6 -0.000321237 0.000213874 0.000439736 11 6 -0.000615397 0.000140427 0.000472118 12 1 -0.000047525 -0.000012788 0.000024732 13 1 -0.000007878 -0.000017218 -0.000009086 14 1 -0.000054836 0.000019083 0.000047530 15 1 -0.000065716 0.000004581 0.000051082 16 1 -0.000037276 0.000024363 0.000042614 17 8 0.001056034 0.000155584 -0.000532101 18 16 0.001222310 0.000063484 -0.000892419 19 8 -0.000060352 -0.000603321 -0.000165680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222310 RMS 0.000317387 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083193 at pt 71 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.92334 # 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 -2.745536 -1.167872 -0.503224 2 6 0 -1.623267 -1.550879 0.136228 3 6 0 -0.714054 -0.580749 0.769892 4 6 0 -1.069536 0.857521 0.651353 5 6 0 -2.312422 1.188863 -0.064795 6 6 0 -3.100959 0.241796 -0.608483 7 1 0 0.659646 -2.050549 1.498471 8 1 0 -3.422308 -1.888754 -0.960448 9 1 0 -1.348084 -2.601766 0.223405 10 6 0 0.388636 -1.008278 1.411169 11 6 0 -0.298263 1.840683 1.147105 12 1 0 -2.561098 2.248352 -0.137495 13 1 0 -4.018609 0.488991 -1.138910 14 1 0 0.633393 1.673447 1.668864 15 1 0 -0.535443 2.890311 1.043529 16 1 0 1.065230 -0.360024 1.949083 17 8 0 1.711097 1.208224 -0.780230 18 16 0 2.133489 -0.138676 -0.749251 19 8 0 3.233885 -0.822001 -0.188503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468290 1.472872 0.000000 4 C 2.871279 2.524355 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 4.047365 2.705008 2.139671 3.487772 4.665917 8 H 1.089378 2.133871 3.469812 3.959226 3.392015 9 H 2.130003 1.089811 2.187499 3.496770 3.921974 10 C 3.676059 2.442877 1.345341 2.486925 3.781748 11 C 4.214752 3.778916 2.485660 1.344336 2.439346 12 H 3.440692 3.922832 3.498391 2.186653 1.090707 13 H 2.184035 3.394807 3.963326 3.469566 2.134155 14 H 4.920185 4.223478 2.775817 2.145001 3.452278 15 H 4.872967 4.661623 3.486407 2.138058 2.698326 16 H 4.603082 3.454359 2.145940 2.779162 4.226498 17 O 5.058077 4.423859 3.388902 3.147116 4.086676 18 S 4.992460 4.109940 3.257564 3.635033 4.690092 19 O 5.997678 4.922260 4.069759 4.695272 5.900881 6 7 8 9 10 6 C 0.000000 7 H 4.882239 0.000000 8 H 2.183206 4.768104 0.000000 9 H 3.442449 2.441437 2.492449 0.000000 10 C 4.221250 1.080461 4.574178 2.639353 0.000000 11 C 3.673368 4.022777 5.301899 4.657328 2.942472 12 H 2.130621 5.615170 4.305180 5.012514 4.658856 13 H 1.088366 5.940633 2.457864 4.305855 5.307403 14 H 4.602316 3.727985 6.004271 4.928798 2.705173 15 H 4.040501 5.103657 5.932063 5.612121 4.023441 16 H 4.925491 1.795947 5.562408 3.718529 1.080446 17 O 4.911147 4.113105 5.997966 4.988176 3.385855 18 S 5.250145 3.298443 5.828744 4.374269 2.910006 19 O 6.437258 3.313898 6.785187 4.932714 3.269417 11 12 13 14 15 11 C 0.000000 12 H 2.633783 0.000000 13 H 4.570986 2.494498 0.000000 14 H 1.080825 3.714596 5.561264 0.000000 15 H 1.081065 2.431092 4.760444 1.799439 0.000000 16 H 2.710239 4.930283 6.008489 2.097620 3.734549 17 O 2.855197 4.443717 5.785800 2.715868 3.347006 18 S 3.664347 5.302008 6.196298 3.373626 4.417240 19 O 4.620584 6.558315 7.431059 4.054581 5.432034 16 17 18 19 16 H 0.000000 17 O 3.213362 0.000000 18 S 2.910528 1.411918 0.000000 19 O 3.079896 2.605924 1.411468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332747 0.6140536 0.5487865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6239744339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115641238885E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063661 -0.000066087 -0.000143296 2 6 0.000018561 0.000039284 -0.000001577 3 6 -0.000221576 0.000102769 0.000216862 4 6 -0.000379090 0.000072750 0.000266631 5 6 -0.000364840 -0.000058967 0.000165616 6 6 -0.000131128 -0.000106338 -0.000025058 7 1 -0.000017177 0.000020189 0.000037176 8 1 0.000026248 -0.000003843 -0.000024381 9 1 0.000013793 0.000009442 -0.000005071 10 6 -0.000295309 0.000201127 0.000401536 11 6 -0.000576202 0.000129182 0.000436247 12 1 -0.000044039 -0.000012321 0.000022147 13 1 -0.000007494 -0.000016329 -0.000007926 14 1 -0.000052098 0.000017762 0.000044590 15 1 -0.000061234 0.000004055 0.000046472 16 1 -0.000035218 0.000022495 0.000039878 17 8 0.000999822 0.000147633 -0.000481948 18 16 0.001138256 0.000057528 -0.000830751 19 8 -0.000074936 -0.000560332 -0.000157147 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138256 RMS 0.000295780 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537233 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.19261 # 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 -2.744181 -1.169421 -0.506302 2 6 0 -1.622896 -1.550165 0.136143 3 6 0 -0.718690 -0.578468 0.774681 4 6 0 -1.077757 0.859111 0.657118 5 6 0 -2.320229 1.187810 -0.061149 6 6 0 -3.104051 0.239351 -0.609151 7 1 0 0.655451 -2.045541 1.507822 8 1 0 -3.416959 -1.891406 -0.967616 9 1 0 -1.344553 -2.600341 0.221958 10 6 0 0.382224 -1.003912 1.420049 11 6 0 -0.310804 1.843567 1.156715 12 1 0 -2.572482 2.246581 -0.131777 13 1 0 -4.021211 0.484659 -1.141326 14 1 0 0.620368 1.677905 1.679827 15 1 0 -0.551298 2.892634 1.055552 16 1 0 1.056764 -0.353877 1.958331 17 8 0 1.727468 1.210789 -0.788030 18 16 0 2.142410 -0.137962 -0.756241 19 8 0 3.233370 -0.831754 -0.190665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876415 2.468483 1.346945 7 H 4.047442 2.705137 2.139641 3.487794 4.665930 8 H 1.089358 2.133867 3.469878 3.959415 3.392060 9 H 2.129989 1.089820 2.187504 3.496906 3.922012 10 C 3.675953 2.442808 1.345182 2.486858 3.781645 11 C 4.214860 3.778965 2.485674 1.344235 2.439466 12 H 3.440759 3.922853 3.498444 2.186694 1.090695 13 H 2.184042 3.394753 3.963327 3.469659 2.134138 14 H 4.920022 4.223226 2.775534 2.144758 3.452289 15 H 4.873235 4.661771 3.486468 2.138020 2.698622 16 H 4.602902 3.454281 2.145625 2.778610 4.226012 17 O 5.073502 4.438683 3.409868 3.175126 4.112510 18 S 5.000515 4.119247 3.274700 3.655300 4.707013 19 O 5.995395 4.919984 4.076129 4.707821 5.910827 6 7 8 9 10 6 C 0.000000 7 H 4.882230 0.000000 8 H 2.183239 4.768236 0.000000 9 H 3.442445 2.441571 2.492497 0.000000 10 C 4.221074 1.080439 4.574098 2.639273 0.000000 11 C 3.673421 4.022696 5.301981 4.657330 2.942409 12 H 2.130592 5.615171 4.305194 5.012543 4.658772 13 H 1.088379 5.940629 2.457840 4.305841 5.307233 14 H 4.602190 3.727582 6.004077 4.928457 2.704874 15 H 4.040755 5.103564 5.932306 5.612211 4.023356 16 H 4.925065 1.796033 5.562315 3.718590 1.080416 17 O 4.931457 4.125996 6.010074 4.998209 3.404438 18 S 5.262067 3.312988 5.833166 4.379394 2.929909 19 O 6.440908 3.317198 6.778893 4.924991 3.279188 11 12 13 14 15 11 C 0.000000 12 H 2.633974 0.000000 13 H 4.571077 2.494469 0.000000 14 H 1.080820 3.714780 5.561205 0.000000 15 H 1.081024 2.431527 4.760769 1.799468 0.000000 16 H 2.709537 4.929742 6.008065 2.096699 3.733726 17 O 2.887386 4.471366 5.805118 2.744847 3.379375 18 S 3.688376 5.320358 6.206945 3.398296 4.441078 19 O 4.640468 6.571722 7.434087 4.077365 5.454158 16 17 18 19 16 H 0.000000 17 O 3.231180 0.000000 18 S 2.931578 1.411494 0.000000 19 O 3.095830 2.607022 1.411176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240306 0.6107681 0.5466674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2805400975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117058392037E-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=2.38D-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 0.000058502 -0.000061969 -0.000127589 2 6 0.000018955 0.000037268 0.000000120 3 6 -0.000205504 0.000095657 0.000200649 4 6 -0.000353072 0.000067579 0.000246677 5 6 -0.000338576 -0.000057056 0.000149645 6 6 -0.000122509 -0.000100751 -0.000021132 7 1 -0.000015528 0.000019065 0.000033768 8 1 0.000024391 -0.000003410 -0.000021638 9 1 0.000013063 0.000009223 -0.000004546 10 6 -0.000272939 0.000188304 0.000368977 11 6 -0.000538662 0.000118327 0.000402780 12 1 -0.000040744 -0.000011841 0.000019800 13 1 -0.000006987 -0.000015442 -0.000007030 14 1 -0.000049357 0.000016453 0.000041610 15 1 -0.000056970 0.000003551 0.000042262 16 1 -0.000033364 0.000020679 0.000037406 17 8 0.000945638 0.000140027 -0.000435830 18 16 0.001062177 0.000053879 -0.000776172 19 8 -0.000088513 -0.000519541 -0.000149757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062177 RMS 0.000275966 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008069902 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.46188 # 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 -2.742847 -1.170983 -0.509249 2 6 0 -1.622499 -1.549448 0.136101 3 6 0 -0.723317 -0.576187 0.779447 4 6 0 -1.085984 0.860669 0.662831 5 6 0 -2.327994 1.186718 -0.057606 6 6 0 -3.107149 0.236866 -0.609786 7 1 0 0.651363 -2.040517 1.516978 8 1 0 -3.411660 -1.894072 -0.974535 9 1 0 -1.340978 -2.598894 0.220570 10 6 0 0.375855 -0.999541 1.428842 11 6 0 -0.323352 1.846422 1.166231 12 1 0 -2.583784 2.244756 -0.126281 13 1 0 -4.023827 0.480273 -1.143685 14 1 0 0.607217 1.682362 1.690909 15 1 0 -0.567100 2.894911 1.067298 16 1 0 1.048207 -0.347772 1.967716 17 8 0 1.744053 1.213444 -0.795595 18 16 0 2.151316 -0.137222 -0.763285 19 8 0 3.232606 -0.841529 -0.192840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871686 2.524670 1.486500 0.000000 5 C 2.436153 2.832288 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876400 2.468561 1.346924 7 H 4.047511 2.705257 2.139616 3.487810 4.665933 8 H 1.089339 2.133864 3.469937 3.959588 3.392103 9 H 2.129977 1.089828 2.187508 3.497026 3.922046 10 C 3.675853 2.442744 1.345036 2.486791 3.781542 11 C 4.214965 3.779006 2.485681 1.344146 2.439585 12 H 3.440820 3.922869 3.498486 2.186733 1.090683 13 H 2.184049 3.394701 3.963321 3.469745 2.134123 14 H 4.919878 4.222991 2.775270 2.144539 3.452308 15 H 4.873487 4.661902 3.486515 2.137984 2.698903 16 H 4.602730 3.454202 2.145333 2.778097 4.225556 17 O 5.089180 4.453684 3.430955 3.203212 4.138467 18 S 5.008596 4.128554 3.291843 3.675555 4.723877 19 O 5.992887 4.917458 4.082288 4.720155 5.920502 6 7 8 9 10 6 C 0.000000 7 H 4.882213 0.000000 8 H 2.183269 4.768358 0.000000 9 H 3.442439 2.441696 2.492544 0.000000 10 C 4.220904 1.080418 4.574023 2.639198 0.000000 11 C 3.673477 4.022610 5.302059 4.657325 2.942340 12 H 2.130566 5.615162 4.305208 5.012566 4.658685 13 H 1.088391 5.940616 2.457819 4.305827 5.307067 14 H 4.602083 3.727201 6.003902 4.928134 2.704590 15 H 4.040998 5.103462 5.932535 5.612284 4.023263 16 H 4.924662 1.796117 5.562221 3.718638 1.080390 17 O 4.952009 4.138868 6.022462 5.008385 3.423067 18 S 5.273989 3.327460 5.837624 4.384509 2.949793 19 O 6.444321 3.320220 6.772383 4.917002 3.288745 11 12 13 14 15 11 C 0.000000 12 H 2.634163 0.000000 13 H 4.571170 2.494441 0.000000 14 H 1.080815 3.714963 5.561161 0.000000 15 H 1.080986 2.431943 4.761080 1.799496 0.000000 16 H 2.708882 4.929238 6.007662 2.095838 3.732957 17 O 2.919518 4.499084 5.824701 2.773983 3.411617 18 S 3.712392 5.338611 6.217588 3.423185 4.464824 19 O 4.660149 6.584829 7.436874 4.100147 5.476011 16 17 18 19 16 H 0.000000 17 O 3.249228 0.000000 18 S 2.952887 1.411100 0.000000 19 O 3.111815 2.608068 1.410902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149215 0.6075151 0.5445506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9409118110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118379353119E-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 0.000053982 -0.000058148 -0.000113811 2 6 0.000018486 0.000035066 0.000002430 3 6 -0.000191196 0.000088415 0.000186847 4 6 -0.000328613 0.000062368 0.000228353 5 6 -0.000313730 -0.000055218 0.000135034 6 6 -0.000113668 -0.000095214 -0.000018450 7 1 -0.000014225 0.000017926 0.000030960 8 1 0.000022720 -0.000002991 -0.000019233 9 1 0.000012255 0.000008937 -0.000003939 10 6 -0.000253784 0.000175469 0.000341374 11 6 -0.000502517 0.000107935 0.000371188 12 1 -0.000037639 -0.000011360 0.000017679 13 1 -0.000006389 -0.000014558 -0.000006343 14 1 -0.000046600 0.000015172 0.000038608 15 1 -0.000052883 0.000003085 0.000038364 16 1 -0.000031715 0.000018920 0.000035211 17 8 0.000893436 0.000132862 -0.000393018 18 16 0.000993235 0.000052129 -0.000727732 19 8 -0.000101156 -0.000480795 -0.000143522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993235 RMS 0.000257742 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008693760 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.73115 # 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 -2.741529 -1.172559 -0.512076 2 6 0 -1.622093 -1.548737 0.136123 3 6 0 -0.727947 -0.573923 0.784220 4 6 0 -1.094202 0.862186 0.668493 5 6 0 -2.335702 1.185586 -0.054170 6 6 0 -3.110233 0.234345 -0.610406 7 1 0 0.647322 -2.035506 1.526025 8 1 0 -3.406406 -1.896748 -0.981232 9 1 0 -1.337394 -2.597438 0.219280 10 6 0 0.369495 -0.995189 1.437609 11 6 0 -0.335872 1.849236 1.175625 12 1 0 -2.594981 2.242880 -0.121008 13 1 0 -4.026427 0.475846 -1.146024 14 1 0 0.593992 1.686793 1.702042 15 1 0 -0.582805 2.897133 1.078738 16 1 0 1.039537 -0.341733 1.977273 17 8 0 1.760828 1.216193 -0.802905 18 16 0 2.160219 -0.136435 -0.770404 19 8 0 3.231579 -0.851316 -0.195036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 4.047573 2.705369 2.139595 3.487820 4.665929 8 H 1.089321 2.133862 3.469990 3.959747 3.392144 9 H 2.129967 1.089836 2.187509 3.497132 3.922075 10 C 3.675759 2.442684 1.344902 2.486723 3.781439 11 C 4.215064 3.779041 2.485683 1.344067 2.439703 12 H 3.440877 3.922880 3.498519 2.186771 1.090671 13 H 2.184053 3.394651 3.963310 3.469823 2.134110 14 H 4.919748 4.222771 2.775024 2.144342 3.452333 15 H 4.873723 4.662017 3.486551 2.137952 2.699171 16 H 4.602563 3.454123 2.145061 2.777619 4.225128 17 O 5.105089 4.468866 3.452170 3.231336 4.164504 18 S 5.016715 4.137907 3.309041 3.695799 4.740679 19 O 5.990137 4.914692 4.088244 4.732247 5.929877 6 7 8 9 10 6 C 0.000000 7 H 4.882190 0.000000 8 H 2.183297 4.768470 0.000000 9 H 3.442431 2.441812 2.492591 0.000000 10 C 4.220738 1.080400 4.573951 2.639128 0.000000 11 C 3.673535 4.022521 5.302133 4.657312 2.942267 12 H 2.130542 5.615144 4.305220 5.012585 4.658594 13 H 1.088403 5.940595 2.457801 4.305813 5.306904 14 H 4.601990 3.726840 6.003742 4.927827 2.704322 15 H 4.041230 5.103352 5.932748 5.612342 4.023163 16 H 4.924280 1.796197 5.562125 3.718675 1.080369 17 O 4.972757 4.151790 6.035106 5.018727 3.441791 18 S 5.285901 3.341993 5.842129 4.389682 2.969761 19 O 6.447463 3.323062 6.765640 4.908779 3.298145 11 12 13 14 15 11 C 0.000000 12 H 2.634348 0.000000 13 H 4.571264 2.494415 0.000000 14 H 1.080810 3.715145 5.561128 0.000000 15 H 1.080949 2.432343 4.761379 1.799523 0.000000 16 H 2.708271 4.928766 6.007279 2.095037 3.732239 17 O 2.951521 4.526825 5.844498 2.803165 3.443654 18 S 3.736361 5.356752 6.228207 3.448220 4.488434 19 O 4.679573 6.597601 7.439381 4.122835 5.497536 16 17 18 19 16 H 0.000000 17 O 3.267535 0.000000 18 S 2.974527 1.410734 0.000000 19 O 3.127883 2.609063 1.410644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059268 0.6042946 0.5424383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6050326587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119611179777E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050011 -0.000054618 -0.000101731 2 6 0.000017333 0.000032700 0.000005173 3 6 -0.000178450 0.000081091 0.000175115 4 6 -0.000305616 0.000057115 0.000211403 5 6 -0.000290290 -0.000053472 0.000121695 6 6 -0.000104786 -0.000089764 -0.000016710 7 1 -0.000013233 0.000016771 0.000028677 8 1 0.000021218 -0.000002585 -0.000017120 9 1 0.000011400 0.000008596 -0.000003280 10 6 -0.000237559 0.000162689 0.000318142 11 6 -0.000467593 0.000098075 0.000341088 12 1 -0.000034716 -0.000010885 0.000015768 13 1 -0.000005735 -0.000013686 -0.000005813 14 1 -0.000043820 0.000013938 0.000035601 15 1 -0.000048957 0.000002669 0.000034725 16 1 -0.000030255 0.000017219 0.000033275 17 8 0.000843229 0.000126198 -0.000353001 18 16 0.000930777 0.000051949 -0.000684557 19 8 -0.000112956 -0.000443999 -0.000138449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930777 RMS 0.000240953 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009416659 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.00042 # 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 -2.740225 -1.174148 -0.514794 2 6 0 -1.621695 -1.548041 0.136228 3 6 0 -0.732594 -0.571690 0.789025 4 6 0 -1.102401 0.863653 0.674103 5 6 0 -2.343339 1.184414 -0.050842 6 6 0 -3.113287 0.231792 -0.611028 7 1 0 0.643267 -2.030535 1.535057 8 1 0 -3.401191 -1.899430 -0.987731 9 1 0 -1.333833 -2.595986 0.218120 10 6 0 0.363101 -0.990882 1.446412 11 6 0 -0.348327 1.851995 1.184865 12 1 0 -2.606055 2.240954 -0.115952 13 1 0 -4.028983 0.471387 -1.148373 14 1 0 0.580754 1.691180 1.713152 15 1 0 -0.598362 2.899290 1.089835 16 1 0 1.030723 -0.335785 1.987048 17 8 0 1.777771 1.219042 -0.809935 18 16 0 2.169131 -0.135581 -0.777624 19 8 0 3.230276 -0.861106 -0.197268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876357 2.468698 1.346891 7 H 4.047629 2.705471 2.139576 3.487825 4.665917 8 H 1.089302 2.133861 3.470038 3.959893 3.392183 9 H 2.129959 1.089845 2.187509 3.497226 3.922100 10 C 3.675670 2.442627 1.344779 2.486657 3.781336 11 C 4.215158 3.779068 2.485679 1.343997 2.439817 12 H 3.440930 3.922887 3.498543 2.186805 1.090659 13 H 2.184057 3.394602 3.963293 3.469894 2.134098 14 H 4.919629 4.222561 2.774793 2.144163 3.452362 15 H 4.873942 4.662117 3.486576 2.137922 2.699424 16 H 4.602403 3.454045 2.144808 2.777175 4.224724 17 O 5.121206 4.484233 3.473518 3.259458 4.190581 18 S 5.024885 4.147352 3.326348 3.716033 4.757413 19 O 5.987128 4.911693 4.094005 4.744067 5.938920 6 7 8 9 10 6 C 0.000000 7 H 4.882161 0.000000 8 H 2.183324 4.768572 0.000000 9 H 3.442423 2.441922 2.492636 0.000000 10 C 4.220577 1.080383 4.573883 2.639062 0.000000 11 C 3.673594 4.022429 5.302202 4.657291 2.942191 12 H 2.130520 5.615117 4.305231 5.012599 4.658502 13 H 1.088414 5.940566 2.457784 4.305800 5.306745 14 H 4.601908 3.726498 6.003593 4.927531 2.704068 15 H 4.041451 5.103239 5.932946 5.612386 4.023059 16 H 4.923917 1.796273 5.562028 3.718702 1.080352 17 O 4.993663 4.164834 6.047985 5.029256 3.460659 18 S 5.297797 3.356725 5.846690 4.394981 2.989920 19 O 6.450303 3.325828 6.758647 4.900352 3.307449 11 12 13 14 15 11 C 0.000000 12 H 2.634530 0.000000 13 H 4.571357 2.494390 0.000000 14 H 1.080805 3.715323 5.561105 0.000000 15 H 1.080914 2.432727 4.761664 1.799547 0.000000 16 H 2.707704 4.928321 6.006914 2.094297 3.731571 17 O 2.983312 4.554542 5.864462 2.832267 3.475396 18 S 3.760241 5.374768 6.238788 3.473321 4.511859 19 O 4.698681 6.610004 7.441571 4.145339 5.518667 16 17 18 19 16 H 0.000000 17 O 3.286135 0.000000 18 S 2.996575 1.410393 0.000000 19 O 3.144079 2.610009 1.410400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970270 0.6011068 0.5403326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2728354188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120760325215E-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=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-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 0.000046495 -0.000051375 -0.000091105 2 6 0.000015666 0.000030210 0.000008159 3 6 -0.000167087 0.000073709 0.000165166 4 6 -0.000283988 0.000051841 0.000195587 5 6 -0.000268235 -0.000051827 0.000109521 6 6 -0.000096046 -0.000084459 -0.000015625 7 1 -0.000012515 0.000015601 0.000026850 8 1 0.000019869 -0.000002192 -0.000015262 9 1 0.000010522 0.000008207 -0.000002603 10 6 -0.000223995 0.000150046 0.000298737 11 6 -0.000433817 0.000088805 0.000312275 12 1 -0.000031976 -0.000010422 0.000014049 13 1 -0.000005055 -0.000012833 -0.000005399 14 1 -0.000041029 0.000012759 0.000032625 15 1 -0.000045173 0.000002317 0.000031290 16 1 -0.000028989 0.000015577 0.000031592 17 8 0.000795109 0.000120084 -0.000315445 18 16 0.000874242 0.000053016 -0.000645894 19 8 -0.000123999 -0.000409066 -0.000134519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874242 RMS 0.000225483 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010251151 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.26968 # 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 -2.738931 -1.175751 -0.517412 2 6 0 -1.621322 -1.547370 0.136434 3 6 0 -0.737275 -0.569505 0.793891 4 6 0 -1.110566 0.865060 0.679655 5 6 0 -2.350890 1.183198 -0.047621 6 6 0 -3.116294 0.229212 -0.611666 7 1 0 0.639129 -2.025635 1.544167 8 1 0 -3.396008 -1.902112 -0.994056 9 1 0 -1.330326 -2.594552 0.217118 10 6 0 0.356631 -0.986646 1.455316 11 6 0 -0.360676 1.854689 1.193909 12 1 0 -2.616985 2.238979 -0.111111 13 1 0 -4.031473 0.466908 -1.150754 14 1 0 0.567562 1.695504 1.724159 15 1 0 -0.613716 2.901377 1.100541 16 1 0 1.021733 -0.329954 1.997093 17 8 0 1.794863 1.221999 -0.816656 18 16 0 2.178062 -0.134639 -0.784966 19 8 0 3.228683 -0.870888 -0.199548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872186 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439434 2.876329 2.468756 1.346877 7 H 4.047678 2.705566 2.139560 3.487826 4.665899 8 H 1.089284 2.133860 3.470080 3.960025 3.392219 9 H 2.129953 1.089853 2.187508 3.497307 3.922122 10 C 3.675585 2.442573 1.344664 2.486591 3.781232 11 C 4.215245 3.779086 2.485671 1.343934 2.439928 12 H 3.440978 3.922890 3.498560 2.186838 1.090647 13 H 2.184059 3.394553 3.963273 3.469959 2.134088 14 H 4.919516 4.222359 2.774574 2.144000 3.452394 15 H 4.874144 4.662202 3.486592 2.137894 2.699664 16 H 4.602250 3.453968 2.144572 2.776761 4.224343 17 O 5.137513 4.499789 3.495006 3.287532 4.216656 18 S 5.033123 4.156935 3.343813 3.736254 4.774074 19 O 5.983844 4.908468 4.099582 4.755586 5.947603 6 7 8 9 10 6 C 0.000000 7 H 4.882126 0.000000 8 H 2.183348 4.768665 0.000000 9 H 3.442414 2.442023 2.492681 0.000000 10 C 4.220419 1.080368 4.573817 2.639000 0.000000 11 C 3.673650 4.022338 5.302263 4.657262 2.942117 12 H 2.130499 5.615083 4.305242 5.012609 4.658406 13 H 1.088424 5.940529 2.457768 4.305787 5.306588 14 H 4.601835 3.726176 6.003451 4.927244 2.703830 15 H 4.041659 5.103123 5.933127 5.612415 4.022955 16 H 4.923572 1.796347 5.561932 3.718723 1.080337 17 O 5.014689 4.178077 6.061079 5.039996 3.479725 18 S 5.309673 3.371801 5.851320 4.400470 3.010381 19 O 6.452813 3.328629 6.751385 4.891747 3.316724 11 12 13 14 15 11 C 0.000000 12 H 2.634709 0.000000 13 H 4.571447 2.494367 0.000000 14 H 1.080800 3.715497 5.561087 0.000000 15 H 1.080880 2.433097 4.761935 1.799568 0.000000 16 H 2.707180 4.927901 6.006564 2.093620 3.730951 17 O 3.014799 4.582187 5.884553 2.861156 3.506737 18 S 3.783987 5.392645 6.249318 3.498406 4.535036 19 O 4.717413 6.622003 7.443409 4.167563 5.539336 16 17 18 19 16 H 0.000000 17 O 3.305067 0.000000 18 S 3.019122 1.410075 0.000000 19 O 3.160454 2.610908 1.410170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882043 0.5979517 0.5382352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9442544211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121832836998E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-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 0.000043352 -0.000048416 -0.000081740 2 6 0.000013634 0.000027623 0.000011238 3 6 -0.000156924 0.000066312 0.000156740 4 6 -0.000263678 0.000046582 0.000180764 5 6 -0.000247546 -0.000050281 0.000098435 6 6 -0.000087595 -0.000079355 -0.000014987 7 1 -0.000012038 0.000014418 0.000025418 8 1 0.000018656 -0.000001814 -0.000013621 9 1 0.000009640 0.000007779 -0.000001932 10 6 -0.000212854 0.000137631 0.000282672 11 6 -0.000401171 0.000080164 0.000284612 12 1 -0.000029412 -0.000009967 0.000012502 13 1 -0.000004379 -0.000012006 -0.000005060 14 1 -0.000038239 0.000011647 0.000029710 15 1 -0.000041534 0.000002032 0.000028044 16 1 -0.000027913 0.000013994 0.000030145 17 8 0.000749201 0.000114526 -0.000280183 18 16 0.000823164 0.000055086 -0.000611050 19 8 -0.000134364 -0.000375958 -0.000131708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823164 RMS 0.000211250 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011208083 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.53895 # 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 -2.737648 -1.177370 -0.519938 2 6 0 -1.620988 -1.546737 0.136753 3 6 0 -0.742003 -0.567385 0.798841 4 6 0 -1.118681 0.866398 0.685144 5 6 0 -2.358342 1.181939 -0.044510 6 6 0 -3.119243 0.226608 -0.612330 7 1 0 0.634838 -2.020837 1.553451 8 1 0 -3.390855 -1.904792 -1.000229 9 1 0 -1.326900 -2.593150 0.216297 10 6 0 0.350038 -0.982510 1.464387 11 6 0 -0.372873 1.857306 1.202713 12 1 0 -2.627752 2.236956 -0.106482 13 1 0 -4.033879 0.462417 -1.153183 14 1 0 0.554480 1.699747 1.734982 15 1 0 -0.628805 2.903386 1.110799 16 1 0 1.012525 -0.324270 2.007465 17 8 0 1.812081 1.225074 -0.823037 18 16 0 2.187025 -0.133585 -0.792450 19 8 0 3.226785 -0.880654 -0.201895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473127 0.000000 4 C 2.872327 2.525127 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472657 0.000000 6 C 1.457843 2.439393 2.876299 2.468809 1.346865 7 H 4.047720 2.705653 2.139544 3.487823 4.665873 8 H 1.089267 2.133860 3.470119 3.960145 3.392254 9 H 2.129948 1.089860 2.187506 3.497377 3.922140 10 C 3.675503 2.442522 1.344558 2.486527 3.781128 11 C 4.215323 3.779097 2.485659 1.343877 2.440036 12 H 3.441024 3.922890 3.498569 2.186869 1.090634 13 H 2.184060 3.394506 3.963248 3.470018 2.134078 14 H 4.919408 4.222163 2.774368 2.143851 3.452427 15 H 4.874330 4.662272 3.486601 2.137868 2.699892 16 H 4.602102 3.453894 2.144352 2.776376 4.223980 17 O 5.153992 4.515539 3.516638 3.315513 4.242687 18 S 5.041444 4.166699 3.361487 3.756454 4.790655 19 O 5.980271 4.905023 4.104983 4.766770 5.955896 6 7 8 9 10 6 C 0.000000 7 H 4.882083 0.000000 8 H 2.183370 4.768747 0.000000 9 H 3.442404 2.442118 2.492725 0.000000 10 C 4.220264 1.080354 4.573753 2.638942 0.000000 11 C 3.673704 4.022249 5.302316 4.657225 2.942045 12 H 2.130479 5.615040 4.305251 5.012616 4.658307 13 H 1.088433 5.940483 2.457754 4.305775 5.306432 14 H 4.601766 3.725876 6.003312 4.926963 2.703613 15 H 4.041855 5.103009 5.933290 5.612430 4.022853 16 H 4.923240 1.796417 5.561837 3.718737 1.080325 17 O 5.035800 4.191603 6.074372 5.050965 3.499043 18 S 5.321528 3.387367 5.856031 4.406211 3.031255 19 O 6.454963 3.331582 6.743838 4.882988 3.326039 11 12 13 14 15 11 C 0.000000 12 H 2.634883 0.000000 13 H 4.571534 2.494346 0.000000 14 H 1.080796 3.715668 5.561072 0.000000 15 H 1.080848 2.433452 4.762191 1.799587 0.000000 16 H 2.706701 4.927501 6.006227 2.093012 3.730380 17 O 3.045883 4.609715 5.904734 2.889695 3.537567 18 S 3.807545 5.410370 6.259792 3.523382 4.557900 19 O 4.735703 6.633566 7.444865 4.189412 5.559469 16 17 18 19 16 H 0.000000 17 O 3.324380 0.000000 18 S 3.042258 1.409778 0.000000 19 O 3.177071 2.611761 1.409952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794427 0.5948298 0.5361479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6192395777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122834505315E-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-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 0.000040519 -0.000045744 -0.000073454 2 6 0.000011345 0.000024971 0.000014287 3 6 -0.000147801 0.000058957 0.000149636 4 6 -0.000244628 0.000041369 0.000166803 5 6 -0.000228212 -0.000048832 0.000088352 6 6 -0.000079556 -0.000074496 -0.000014622 7 1 -0.000011769 0.000013235 0.000024326 8 1 0.000017563 -0.000001455 -0.000012173 9 1 0.000008778 0.000007325 -0.000001290 10 6 -0.000203912 0.000125531 0.000269482 11 6 -0.000369710 0.000072181 0.000258093 12 1 -0.000027022 -0.000009526 0.000011121 13 1 -0.000003730 -0.000011214 -0.000004768 14 1 -0.000035473 0.000010609 0.000026889 15 1 -0.000038040 0.000001817 0.000024967 16 1 -0.000027017 0.000012476 0.000028904 17 8 0.000705677 0.000109523 -0.000247148 18 16 0.000777094 0.000057903 -0.000579454 19 8 -0.000144108 -0.000344629 -0.000129950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777094 RMS 0.000198192 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012298282 at pt 143 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 = 7.80821 # 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 -2.736374 -1.179007 -0.522378 2 6 0 -1.620709 -1.546150 0.137198 3 6 0 -0.746793 -0.565348 0.803898 4 6 0 -1.126728 0.867656 0.690558 5 6 0 -2.365679 1.180633 -0.041510 6 6 0 -3.122122 0.223981 -0.613025 7 1 0 0.630324 -2.016174 1.563002 8 1 0 -3.385730 -1.907466 -1.006266 9 1 0 -1.323581 -2.591793 0.215673 10 6 0 0.343278 -0.978501 1.473689 11 6 0 -0.384869 1.859836 1.211226 12 1 0 -2.638337 2.234885 -0.102061 13 1 0 -4.036188 0.457925 -1.155668 14 1 0 0.541576 1.703894 1.745538 15 1 0 -0.643562 2.905312 1.120545 16 1 0 1.003058 -0.318765 2.018223 17 8 0 1.829405 1.228276 -0.829049 18 16 0 2.196030 -0.132399 -0.800091 19 8 0 3.224568 -0.890394 -0.204325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872457 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468856 1.346854 7 H 4.047754 2.705733 2.139529 3.487817 4.665841 8 H 1.089249 2.133860 3.470153 3.960253 3.392287 9 H 2.129945 1.089868 2.187503 3.497435 3.922156 10 C 3.675424 2.442473 1.344458 2.486465 3.781023 11 C 4.215392 3.779098 2.485644 1.343827 2.440138 12 H 3.441066 3.922886 3.498572 2.186898 1.090622 13 H 2.184060 3.394460 3.963220 3.470071 2.134070 14 H 4.919301 4.221969 2.774174 2.143715 3.452460 15 H 4.874497 4.662328 3.486603 2.137844 2.700107 16 H 4.601958 3.453821 2.144147 2.776018 4.223634 17 O 5.170629 4.531485 3.538418 3.343348 4.268632 18 S 5.049863 4.176684 3.379412 3.776620 4.807149 19 O 5.976394 4.901363 4.110215 4.777586 5.963767 6 7 8 9 10 6 C 0.000000 7 H 4.882033 0.000000 8 H 2.183390 4.768820 0.000000 9 H 3.442394 2.442207 2.492769 0.000000 10 C 4.220111 1.080341 4.573691 2.638888 0.000000 11 C 3.673754 4.022166 5.302358 4.657178 2.941980 12 H 2.130462 5.614987 4.305259 5.012620 4.658204 13 H 1.088442 5.940427 2.457741 4.305763 5.306275 14 H 4.601701 3.725601 6.003172 4.926685 2.703418 15 H 4.042037 5.102899 5.933434 5.612430 4.022756 16 H 4.922921 1.796484 5.561741 3.718748 1.080315 17 O 5.056966 4.205492 6.087850 5.062182 3.518670 18 S 5.333361 3.403564 5.860837 4.412261 3.052646 19 O 6.456728 3.334805 6.735991 4.874096 3.335464 11 12 13 14 15 11 C 0.000000 12 H 2.635052 0.000000 13 H 4.571616 2.494326 0.000000 14 H 1.080791 3.715834 5.561058 0.000000 15 H 1.080816 2.433796 4.762432 1.799603 0.000000 16 H 2.706269 4.927118 6.005900 2.092480 3.729859 17 O 3.076459 4.637078 5.924973 2.917741 3.567763 18 S 3.830853 5.427926 6.270204 3.548157 4.580372 19 O 4.753481 6.644658 7.445911 4.210788 5.578986 16 17 18 19 16 H 0.000000 17 O 3.344120 0.000000 18 S 3.066073 1.409500 0.000000 19 O 3.193992 2.612570 1.409746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707293 0.5917418 0.5340725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2977726843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123770955736E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-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 0.000037940 -0.000043348 -0.000066100 2 6 0.000008945 0.000022305 0.000017211 3 6 -0.000139596 0.000051682 0.000143657 4 6 -0.000226824 0.000036226 0.000153682 5 6 -0.000210204 -0.000047475 0.000079189 6 6 -0.000072037 -0.000069928 -0.000014388 7 1 -0.000011682 0.000012054 0.000023518 8 1 0.000016575 -0.000001119 -0.000010890 9 1 0.000007941 0.000006855 -0.000000679 10 6 -0.000196921 0.000113852 0.000258719 11 6 -0.000339500 0.000064870 0.000232732 12 1 -0.000024799 -0.000009092 0.000009881 13 1 -0.000003117 -0.000010460 -0.000004515 14 1 -0.000032753 0.000009648 0.000024188 15 1 -0.000034701 0.000001666 0.000022061 16 1 -0.000026296 0.000011023 0.000027844 17 8 0.000664722 0.000105025 -0.000216356 18 16 0.000735571 0.000061292 -0.000550553 19 8 -0.000153264 -0.000315076 -0.000129199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735571 RMS 0.000186257 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013522251 at pt 143 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.07748 # 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 -2.735112 -1.180663 -0.524735 2 6 0 -1.620495 -1.545622 0.137778 3 6 0 -0.751656 -0.563411 0.809082 4 6 0 -1.134687 0.868826 0.695886 5 6 0 -2.372887 1.179279 -0.038624 6 6 0 -3.124924 0.221335 -0.613756 7 1 0 0.625517 -2.011681 1.572908 8 1 0 -3.380633 -1.910130 -1.012182 9 1 0 -1.320391 -2.590496 0.215261 10 6 0 0.336305 -0.974649 1.483280 11 6 0 -0.396613 1.862270 1.219397 12 1 0 -2.648717 2.232768 -0.097848 13 1 0 -4.038390 0.453439 -1.158212 14 1 0 0.528916 1.707929 1.755747 15 1 0 -0.657917 2.907150 1.129715 16 1 0 0.993290 -0.313469 2.029424 17 8 0 1.846816 1.231616 -0.834661 18 16 0 2.205082 -0.131059 -0.807899 19 8 0 3.222019 -0.900096 -0.206858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468636 1.473183 0.000000 4 C 2.872574 2.525283 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457902 2.439313 2.876230 2.468897 1.346845 7 H 4.047780 2.705805 2.139514 3.487808 4.665800 8 H 1.089231 2.133860 3.470184 3.960349 3.392317 9 H 2.129944 1.089875 2.187499 3.497484 3.922169 10 C 3.675347 2.442428 1.344366 2.486404 3.780916 11 C 4.215450 3.779089 2.485628 1.343781 2.440237 12 H 3.441106 3.922880 3.498569 2.186925 1.090610 13 H 2.184059 3.394414 3.963187 3.470118 2.134062 14 H 4.919191 4.221776 2.773991 2.143589 3.452492 15 H 4.874644 4.662368 3.486601 2.137822 2.700311 16 H 4.601819 3.453752 2.143955 2.775686 4.223301 17 O 5.187409 4.547630 3.560347 3.370986 4.294451 18 S 5.058395 4.186924 3.397624 3.796735 4.823543 19 O 5.972200 4.897492 4.115286 4.787997 5.971188 6 7 8 9 10 6 C 0.000000 7 H 4.881974 0.000000 8 H 2.183409 4.768882 0.000000 9 H 3.442384 2.442291 2.492813 0.000000 10 C 4.219958 1.080329 4.573630 2.638839 0.000000 11 C 3.673799 4.022091 5.302388 4.657121 2.941924 12 H 2.130445 5.614925 4.305266 5.012620 4.658095 13 H 1.088450 5.940358 2.457728 4.305751 5.306117 14 H 4.601636 3.725354 6.003029 4.926408 2.703251 15 H 4.042204 5.102795 5.933556 5.612415 4.022667 16 H 4.922612 1.796549 5.561646 3.718758 1.080306 17 O 5.078155 4.219827 6.101500 5.073665 3.538658 18 S 5.345169 3.420527 5.865751 4.418669 3.074650 19 O 6.458085 3.338414 6.727833 4.865092 3.345066 11 12 13 14 15 11 C 0.000000 12 H 2.635218 0.000000 13 H 4.571692 2.494309 0.000000 14 H 1.080785 3.715995 5.561042 0.000000 15 H 1.080785 2.434129 4.762657 1.799616 0.000000 16 H 2.705885 4.926746 6.005579 2.092031 3.729390 17 O 3.106421 4.664227 5.945241 2.945157 3.597204 18 S 3.853843 5.445293 6.280549 3.572631 4.602372 19 O 4.770678 6.655243 7.446521 4.231597 5.597808 16 17 18 19 16 H 0.000000 17 O 3.364339 0.000000 18 S 3.090649 1.409239 0.000000 19 O 3.211280 2.613335 1.409549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620541 0.5886892 0.5320110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9798768044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000479 0.000096 0.000390 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124647683834E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-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 0.000035584 -0.000041232 -0.000059558 2 6 0.000006483 0.000019641 0.000019968 3 6 -0.000132127 0.000044570 0.000138648 4 6 -0.000210216 0.000031223 0.000141317 5 6 -0.000193518 -0.000046198 0.000070930 6 6 -0.000065073 -0.000065682 -0.000014239 7 1 -0.000011742 0.000010895 0.000022935 8 1 0.000015684 -0.000000809 -0.000009751 9 1 0.000007147 0.000006374 -0.000000122 10 6 -0.000191656 0.000102690 0.000249956 11 6 -0.000310662 0.000058213 0.000208623 12 1 -0.000022748 -0.000008672 0.000008778 13 1 -0.000002561 -0.000009753 -0.000004280 14 1 -0.000030098 0.000008766 0.000021624 15 1 -0.000031525 0.000001574 0.000019320 16 1 -0.000025738 0.000009641 0.000026933 17 8 0.000626442 0.000100953 -0.000187856 18 16 0.000698207 0.000065072 -0.000523887 19 8 -0.000161883 -0.000287264 -0.000129339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698207 RMS 0.000175397 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014889468 at pt 143 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.34673 # 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 -2.733864 -1.182340 -0.527014 2 6 0 -1.620360 -1.545163 0.138501 3 6 0 -0.756603 -0.561591 0.814407 4 6 0 -1.142538 0.869897 0.701113 5 6 0 -2.379951 1.177875 -0.035853 6 6 0 -3.127640 0.218672 -0.614524 7 1 0 0.620351 -2.007390 1.583246 8 1 0 -3.375566 -1.912782 -1.017989 9 1 0 -1.317349 -2.589273 0.215070 10 6 0 0.329080 -0.970982 1.493213 11 6 0 -0.408054 1.864598 1.227176 12 1 0 -2.658873 2.230606 -0.093840 13 1 0 -4.040479 0.448968 -1.160811 14 1 0 0.516567 1.711839 1.765530 15 1 0 -0.671800 2.908897 1.138244 16 1 0 0.983183 -0.308413 2.041118 17 8 0 1.864291 1.235104 -0.839850 18 16 0 2.214186 -0.129546 -0.815878 19 8 0 3.219127 -0.909748 -0.209512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872680 2.525344 1.486923 0.000000 5 C 2.436618 2.832369 2.526647 1.472808 0.000000 6 C 1.457928 2.439274 2.876191 2.468932 1.346837 7 H 4.047797 2.705870 2.139498 3.487796 4.665749 8 H 1.089213 2.133861 3.470211 3.960433 3.392345 9 H 2.129944 1.089882 2.187495 3.497521 3.922179 10 C 3.675271 2.442386 1.344279 2.486346 3.780805 11 C 4.215495 3.779070 2.485610 1.343740 2.440330 12 H 3.441142 3.922872 3.498558 2.186950 1.090597 13 H 2.184058 3.394370 3.963150 3.470159 2.134054 14 H 4.919078 4.221581 2.773820 2.143473 3.452524 15 H 4.874772 4.662392 3.486595 2.137802 2.700504 16 H 4.601683 3.453685 2.143776 2.775378 4.222978 17 O 5.204318 4.563973 3.582424 3.398376 4.320102 18 S 5.067051 4.197446 3.416149 3.816771 4.839823 19 O 5.967681 4.893414 4.120200 4.797968 5.978128 6 7 8 9 10 6 C 0.000000 7 H 4.881904 0.000000 8 H 2.183426 4.768934 0.000000 9 H 3.442374 2.442371 2.492856 0.000000 10 C 4.219805 1.080318 4.573569 2.638797 0.000000 11 C 3.673837 4.022026 5.302405 4.657053 2.941879 12 H 2.130430 5.614850 4.305272 5.012618 4.657979 13 H 1.088458 5.940276 2.457716 4.305739 5.305954 14 H 4.601571 3.725139 6.002879 4.926128 2.703115 15 H 4.042357 5.102701 5.933656 5.612384 4.022589 16 H 4.922309 1.796613 5.561550 3.718767 1.080300 17 O 5.099341 4.234684 6.115310 5.085425 3.559055 18 S 5.356949 3.438372 5.870784 4.425477 3.097344 19 O 6.459011 3.342519 6.719352 4.855995 3.354906 11 12 13 14 15 11 C 0.000000 12 H 2.635380 0.000000 13 H 4.571761 2.494293 0.000000 14 H 1.080780 3.716153 5.561024 0.000000 15 H 1.080755 2.434454 4.762867 1.799626 0.000000 16 H 2.705554 4.926382 6.005261 2.091673 3.728972 17 O 3.135668 4.691116 5.965512 2.971808 3.625768 18 S 3.876444 5.462450 6.290825 3.596704 4.623812 19 O 4.787224 6.665290 7.446674 4.251746 5.615853 16 17 18 19 16 H 0.000000 17 O 3.385081 0.000000 18 S 3.116053 1.408996 0.000000 19 O 3.228991 2.614058 1.409363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534114 0.5856736 0.5299656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6656368820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125470032587E-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=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033426 -0.000039373 -0.000053717 2 6 0.000004058 0.000017026 0.000022508 3 6 -0.000125289 0.000037672 0.000134461 4 6 -0.000194784 0.000026382 0.000129752 5 6 -0.000178098 -0.000044995 0.000063464 6 6 -0.000058723 -0.000061785 -0.000014077 7 1 -0.000011918 0.000009773 0.000022528 8 1 0.000014877 -0.000000526 -0.000008741 9 1 0.000006402 0.000005896 0.000000384 10 6 -0.000187846 0.000092145 0.000242734 11 6 -0.000283293 0.000052195 0.000185813 12 1 -0.000020854 -0.000008261 0.000007795 13 1 -0.000002064 -0.000009096 -0.000004059 14 1 -0.000027536 0.000007962 0.000019223 15 1 -0.000028524 0.000001522 0.000016753 16 1 -0.000025322 0.000008337 0.000026140 17 8 0.000590976 0.000097263 -0.000161699 18 16 0.000664443 0.000069052 -0.000498985 19 8 -0.000169933 -0.000261188 -0.000130278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664443 RMS 0.000165546 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016394270 at pt 143 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.61599 # 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 -2.732631 -1.184040 -0.529215 2 6 0 -1.620312 -1.544783 0.139370 3 6 0 -0.761640 -0.559902 0.819883 4 6 0 -1.150260 0.870864 0.706224 5 6 0 -2.386857 1.176421 -0.033200 6 6 0 -3.130266 0.215994 -0.615326 7 1 0 0.614772 -2.003331 1.594080 8 1 0 -3.370534 -1.915420 -1.023693 9 1 0 -1.314473 -2.588136 0.215103 10 6 0 0.321569 -0.967524 1.503528 11 6 0 -0.419141 1.866812 1.234514 12 1 0 -2.668785 2.228400 -0.090036 13 1 0 -4.042451 0.444518 -1.163460 14 1 0 0.504591 1.715610 1.774818 15 1 0 -0.685143 2.910550 1.146070 16 1 0 0.972704 -0.303625 2.053345 17 8 0 1.881812 1.238746 -0.844599 18 16 0 2.223339 -0.127843 -0.824023 19 8 0 3.215882 -0.919338 -0.212306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473230 0.000000 4 C 2.872775 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468962 1.346829 7 H 4.047805 2.705928 2.139481 3.487781 4.665688 8 H 1.089195 2.133862 3.470234 3.960506 3.392370 9 H 2.129946 1.089889 2.187491 3.497549 3.922188 10 C 3.675196 2.442347 1.344198 2.486291 3.780689 11 C 4.215527 3.779039 2.485592 1.343703 2.440419 12 H 3.441177 3.922861 3.498540 2.186974 1.090584 13 H 2.184055 3.394325 3.963108 3.470196 2.134048 14 H 4.918957 4.221382 2.773661 2.143367 3.452554 15 H 4.874879 4.662400 3.486587 2.137783 2.700687 16 H 4.601549 3.453622 2.143608 2.775092 4.222660 17 O 5.221345 4.580513 3.604646 3.425471 4.345548 18 S 5.075835 4.208266 3.434997 3.836696 4.855967 19 O 5.962827 4.889134 4.124959 4.807464 5.984561 6 7 8 9 10 6 C 0.000000 7 H 4.881823 0.000000 8 H 2.183441 4.768976 0.000000 9 H 3.442364 2.442450 2.492900 0.000000 10 C 4.219648 1.080307 4.573509 2.638761 0.000000 11 C 3.673868 4.021973 5.302405 4.656971 2.941850 12 H 2.130416 5.614761 4.305277 5.012614 4.657853 13 H 1.088464 5.940178 2.457705 4.305728 5.305786 14 H 4.601502 3.724960 6.002719 4.925843 2.703017 15 H 4.042496 5.102618 5.933732 5.612335 4.022524 16 H 4.922009 1.796675 5.561453 3.718777 1.080295 17 O 5.120500 4.250130 6.129272 5.097473 3.579900 18 S 5.368694 3.457191 5.875944 4.432713 3.120783 19 O 6.459489 3.347215 6.710544 4.846822 3.365034 11 12 13 14 15 11 C 0.000000 12 H 2.635540 0.000000 13 H 4.571823 2.494280 0.000000 14 H 1.080774 3.716308 5.561002 0.000000 15 H 1.080725 2.434773 4.763061 1.799632 0.000000 16 H 2.705275 4.926020 6.004942 2.091415 3.728609 17 O 3.164105 4.717702 5.985764 2.997579 3.653348 18 S 3.898580 5.479370 6.301027 3.620274 4.644606 19 O 4.803052 6.674766 7.446354 4.271148 5.633047 16 17 18 19 16 H 0.000000 17 O 3.406386 0.000000 18 S 3.142330 1.408768 0.000000 19 O 3.247172 2.614739 1.409185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447995 0.5826976 0.5279387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3551903439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126243119525E-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 0.000031455 -0.000037761 -0.000048485 2 6 0.000001737 0.000014489 0.000024816 3 6 -0.000118938 0.000031058 0.000130948 4 6 -0.000180456 0.000021769 0.000118952 5 6 -0.000163927 -0.000043852 0.000056774 6 6 -0.000052977 -0.000058249 -0.000013895 7 1 -0.000012188 0.000008706 0.000022243 8 1 0.000014142 -0.000000277 -0.000007841 9 1 0.000005710 0.000005424 0.000000839 10 6 -0.000185185 0.000082319 0.000236627 11 6 -0.000257503 0.000046774 0.000164394 12 1 -0.000019121 -0.000007860 0.000006925 13 1 -0.000001630 -0.000008490 -0.000003847 14 1 -0.000025088 0.000007230 0.000016988 15 1 -0.000025704 0.000001500 0.000014360 16 1 -0.000025028 0.000007111 0.000025401 17 8 0.000558372 0.000093764 -0.000137914 18 16 0.000633774 0.000073140 -0.000475367 19 8 -0.000177445 -0.000236794 -0.000131916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633774 RMS 0.000156628 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018041395 at pt 191 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.88524 # 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 -2.731417 -1.185764 -0.531337 2 6 0 -1.620357 -1.544491 0.140389 3 6 0 -0.766772 -0.558358 0.825515 4 6 0 -1.157833 0.871719 0.711205 5 6 0 -2.393592 1.174916 -0.030666 6 6 0 -3.132798 0.213302 -0.616160 7 1 0 0.608735 -1.999527 1.605456 8 1 0 -3.365540 -1.918041 -1.029298 9 1 0 -1.311773 -2.587097 0.215363 10 6 0 0.313749 -0.964294 1.514251 11 6 0 -0.429830 1.868907 1.241368 12 1 0 -2.678436 2.226153 -0.086434 13 1 0 -4.044306 0.440096 -1.166146 14 1 0 0.493044 1.719232 1.783549 15 1 0 -0.697888 2.912107 1.153143 16 1 0 0.961830 -0.299125 2.066127 17 8 0 1.899365 1.242549 -0.848896 18 16 0 2.232536 -0.125936 -0.832320 19 8 0 3.212276 -0.928853 -0.215260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468707 1.473250 0.000000 4 C 2.872858 2.525437 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 4.047803 2.705981 2.139462 3.487764 4.665614 8 H 1.089177 2.133863 3.470255 3.960566 3.392394 9 H 2.129949 1.089896 2.187486 3.497566 3.922194 10 C 3.675121 2.442313 1.344123 2.486238 3.780566 11 C 4.215543 3.778994 2.485574 1.343669 2.440503 12 H 3.441210 3.922847 3.498515 2.186996 1.090570 13 H 2.184052 3.394282 3.963061 3.470226 2.134041 14 H 4.918826 4.221177 2.773514 2.143268 3.452582 15 H 4.874963 4.662391 3.486576 2.137766 2.700861 16 H 4.601416 3.453563 2.143452 2.774827 4.222345 17 O 5.238481 4.597251 3.627010 3.452229 4.370762 18 S 5.084747 4.219390 3.454165 3.856473 4.871954 19 O 5.957633 4.884653 4.129564 4.816455 5.990465 6 7 8 9 10 6 C 0.000000 7 H 4.881727 0.000000 8 H 2.183455 4.769007 0.000000 9 H 3.442354 2.442529 2.492945 0.000000 10 C 4.219487 1.080297 4.573449 2.638734 0.000000 11 C 3.673891 4.021935 5.302386 4.656875 2.941837 12 H 2.130404 5.614655 4.305282 5.012606 4.657715 13 H 1.088470 5.940061 2.457695 4.305718 5.305609 14 H 4.601430 3.724819 6.002545 4.925550 2.702958 15 H 4.042619 5.102549 5.933780 5.612267 4.022474 16 H 4.921710 1.796736 5.561356 3.718792 1.080290 17 O 5.141613 4.266219 6.143379 5.109819 3.601221 18 S 5.380392 3.477043 5.881233 4.440392 3.144994 19 O 6.459505 3.352577 6.701404 4.837585 3.375488 11 12 13 14 15 11 C 0.000000 12 H 2.635699 0.000000 13 H 4.571878 2.494269 0.000000 14 H 1.080768 3.716462 5.560975 0.000000 15 H 1.080697 2.435088 4.763240 1.799634 0.000000 16 H 2.705053 4.925655 6.004618 2.091262 3.728300 17 O 3.191657 4.743952 6.005981 3.022372 3.679851 18 S 3.920176 5.496027 6.311148 3.643247 4.664671 19 O 4.818107 6.683647 7.445548 4.289733 5.649326 16 17 18 19 16 H 0.000000 17 O 3.428278 0.000000 18 S 3.169493 1.408556 0.000000 19 O 3.265851 2.615380 1.409017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362217 0.5797641 0.5259327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0487333905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126971726950E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-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 0.000029654 -0.000036374 -0.000043766 2 6 -0.000000436 0.000012061 0.000026870 3 6 -0.000112941 0.000024810 0.000127946 4 6 -0.000167169 0.000017437 0.000108921 5 6 -0.000150946 -0.000042761 0.000050786 6 6 -0.000047825 -0.000055081 -0.000013660 7 1 -0.000012512 0.000007714 0.000022022 8 1 0.000013469 -0.000000062 -0.000007033 9 1 0.000005076 0.000004967 0.000001240 10 6 -0.000183352 0.000073290 0.000231175 11 6 -0.000233382 0.000041899 0.000144411 12 1 -0.000017538 -0.000007472 0.000006154 13 1 -0.000001257 -0.000007938 -0.000003645 14 1 -0.000022771 0.000006566 0.000014925 15 1 -0.000023073 0.000001485 0.000012147 16 1 -0.000024822 0.000005971 0.000024687 17 8 0.000528612 0.000090381 -0.000116477 18 16 0.000605576 0.000077156 -0.000452583 19 8 -0.000184364 -0.000214049 -0.000134121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605576 RMS 0.000148543 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019813560 at pt 191 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.15448 # 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 -2.730223 -1.187516 -0.533381 2 6 0 -1.620500 -1.544293 0.141556 3 6 0 -0.771998 -0.556966 0.831302 4 6 0 -1.165240 0.872459 0.716042 5 6 0 -2.400148 1.173360 -0.028250 6 6 0 -3.135235 0.210597 -0.617020 7 1 0 0.602214 -1.995996 1.617394 8 1 0 -3.360590 -1.920648 -1.034802 9 1 0 -1.309257 -2.586164 0.215849 10 6 0 0.305606 -0.961307 1.525387 11 6 0 -0.440083 1.870879 1.247707 12 1 0 -2.687814 2.223865 -0.083030 13 1 0 -4.046048 0.435704 -1.168858 14 1 0 0.481972 1.722700 1.791676 15 1 0 -0.709987 2.913569 1.159427 16 1 0 0.950553 -0.294928 2.079465 17 8 0 1.916940 1.246517 -0.852739 18 16 0 2.241764 -0.123818 -0.840747 19 8 0 3.208303 -0.938282 -0.218390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872930 2.525467 1.487003 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876052 2.469006 1.346816 7 H 4.047790 2.706028 2.139441 3.487745 4.665526 8 H 1.089159 2.133864 3.470271 3.960614 3.392415 9 H 2.129955 1.089902 2.187482 3.497572 3.922199 10 C 3.675045 2.442283 1.344052 2.486187 3.780436 11 C 4.215543 3.778936 2.485556 1.343638 2.440585 12 H 3.441241 3.922832 3.498481 2.187017 1.090557 13 H 2.184049 3.394239 3.963008 3.470252 2.134035 14 H 4.918684 4.220963 2.773380 2.143177 3.452610 15 H 4.875024 4.662363 3.486563 2.137751 2.701027 16 H 4.601282 3.453508 2.143306 2.774581 4.222029 17 O 5.255724 4.614187 3.649511 3.478624 4.395723 18 S 5.093779 4.230810 3.473633 3.876060 4.887757 19 O 5.952095 4.879975 4.134012 4.824918 5.995824 6 7 8 9 10 6 C 0.000000 7 H 4.881616 0.000000 8 H 2.183468 4.769028 0.000000 9 H 3.442345 2.442610 2.492992 0.000000 10 C 4.219319 1.080288 4.573390 2.638718 0.000000 11 C 3.673906 4.021912 5.302347 4.656762 2.941842 12 H 2.130394 5.614530 4.305286 5.012597 4.657562 13 H 1.088475 5.939924 2.457686 4.305709 5.305420 14 H 4.601354 3.724719 6.002353 4.925246 2.702944 15 H 4.042728 5.102493 5.933801 5.612177 4.022440 16 H 4.921408 1.796798 5.561258 3.718814 1.080287 17 O 5.162670 4.282984 6.157629 5.122467 3.623033 18 S 5.392032 3.497947 5.886648 4.448516 3.169966 19 O 6.459048 3.358655 6.691930 4.828295 3.386287 11 12 13 14 15 11 C 0.000000 12 H 2.635859 0.000000 13 H 4.571924 2.494261 0.000000 14 H 1.080761 3.716615 5.560942 0.000000 15 H 1.080669 2.435403 4.763404 1.799632 0.000000 16 H 2.704886 4.925283 6.004286 2.091223 3.728045 17 O 3.218270 4.769844 6.026157 3.046114 3.705216 18 S 3.941163 5.512394 6.321179 3.665535 4.683936 19 O 4.832345 6.691912 7.444249 4.307444 5.664640 16 17 18 19 16 H 0.000000 17 O 3.450765 0.000000 18 S 3.197522 1.408358 0.000000 19 O 3.285039 2.615982 1.408857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276861 0.5768764 0.5239499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7465035079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127660173799E-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 0.000028008 -0.000035196 -0.000039468 2 6 -0.000002405 0.000009764 0.000028672 3 6 -0.000107175 0.000019001 0.000125271 4 6 -0.000154845 0.000013439 0.000099639 5 6 -0.000139080 -0.000041715 0.000045435 6 6 -0.000043240 -0.000052257 -0.000013356 7 1 -0.000012855 0.000006816 0.000021815 8 1 0.000012850 0.000000118 -0.000006305 9 1 0.000004500 0.000004530 0.000001591 10 6 -0.000181985 0.000065122 0.000225942 11 6 -0.000210993 0.000037515 0.000125885 12 1 -0.000016097 -0.000007101 0.000005472 13 1 -0.000000945 -0.000007440 -0.000003445 14 1 -0.000020599 0.000005967 0.000013029 15 1 -0.000020640 0.000001458 0.000010117 16 1 -0.000024666 0.000004926 0.000023954 17 8 0.000501601 0.000087000 -0.000097321 18 16 0.000579202 0.000080959 -0.000430164 19 8 -0.000190636 -0.000192907 -0.000136762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579202 RMS 0.000141168 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021695121 at pt 191 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.42373 # 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 -2.729053 -1.189299 -0.535343 2 6 0 -1.620740 -1.544194 0.142870 3 6 0 -0.777312 -0.555730 0.837234 4 6 0 -1.172469 0.873084 0.720723 5 6 0 -2.406518 1.171751 -0.025953 6 6 0 -3.137577 0.207878 -0.617900 7 1 0 0.595200 -1.992744 1.629892 8 1 0 -3.355688 -1.923243 -1.040202 9 1 0 -1.306925 -2.585344 0.216557 10 6 0 0.297143 -0.958566 1.536927 11 6 0 -0.449876 1.872727 1.253508 12 1 0 -2.696913 2.221538 -0.079820 13 1 0 -4.047681 0.431342 -1.171581 14 1 0 0.471407 1.726010 1.799164 15 1 0 -0.721411 2.914938 1.164900 16 1 0 0.938877 -0.291035 2.093339 17 8 0 1.934537 1.250650 -0.856135 18 16 0 2.251006 -0.121485 -0.849273 19 8 0 3.203962 -0.947619 -0.221716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872991 2.525489 1.487021 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875997 2.469020 1.346811 7 H 4.047768 2.706071 2.139417 3.487723 4.665422 8 H 1.089140 2.133866 3.470284 3.960649 3.392434 9 H 2.129963 1.089909 2.187478 3.497568 3.922203 10 C 3.674969 2.442259 1.343987 2.486139 3.780294 11 C 4.215524 3.778861 2.485539 1.343610 2.440663 12 H 3.441271 3.922815 3.498439 2.187037 1.090543 13 H 2.184045 3.394196 3.962948 3.470273 2.134030 14 H 4.918526 4.220738 2.773257 2.143093 3.452638 15 H 4.875061 4.662317 3.486550 2.137736 2.701188 16 H 4.601148 3.453459 2.143169 2.774352 4.221708 17 O 5.273076 4.631324 3.672143 3.504643 4.420428 18 S 5.102917 4.242506 3.493363 3.895412 4.903350 19 O 5.946212 4.875097 4.138297 4.832835 6.000628 6 7 8 9 10 6 C 0.000000 7 H 4.881489 0.000000 8 H 2.183480 4.769041 0.000000 9 H 3.442338 2.442698 2.493040 0.000000 10 C 4.219143 1.080280 4.573332 2.638715 0.000000 11 C 3.673912 4.021905 5.302286 4.656629 2.941867 12 H 2.130385 5.614383 4.305290 5.012586 4.657392 13 H 1.088479 5.939763 2.457678 4.305700 5.305219 14 H 4.601271 3.724662 6.002142 4.924925 2.702977 15 H 4.042822 5.102453 5.933792 5.612066 4.022423 16 H 4.921099 1.796861 5.561158 3.718843 1.080285 17 O 5.183673 4.300437 6.172030 5.135425 3.645332 18 S 5.403595 3.519880 5.892181 4.457069 3.195658 19 O 6.458115 3.365468 6.682123 4.818955 3.397432 11 12 13 14 15 11 C 0.000000 12 H 2.636021 0.000000 13 H 4.571963 2.494257 0.000000 14 H 1.080754 3.716771 5.560904 0.000000 15 H 1.080642 2.435722 4.763556 1.799627 0.000000 16 H 2.704777 4.924898 6.003940 2.091301 3.727844 17 O 3.243918 4.795375 6.046296 3.068767 3.729410 18 S 3.961481 5.528446 6.331110 3.687062 4.702342 19 O 4.845738 6.699554 7.442452 4.324247 5.678962 16 17 18 19 16 H 0.000000 17 O 3.473835 0.000000 18 S 3.226359 1.408175 0.000000 19 O 3.304723 2.616547 1.408705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192050 0.5740377 0.5219923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4487586579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128312195591E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026492 -0.000034202 -0.000035505 2 6 -0.000004131 0.000007622 0.000030205 3 6 -0.000101538 0.000013705 0.000122736 4 6 -0.000143386 0.000009828 0.000091065 5 6 -0.000128256 -0.000040705 0.000040649 6 6 -0.000039181 -0.000049764 -0.000012969 7 1 -0.000013181 0.000006025 0.000021572 8 1 0.000012271 0.000000262 -0.000005637 9 1 0.000003983 0.000004117 0.000001894 10 6 -0.000180701 0.000057858 0.000220514 11 6 -0.000190367 0.000033567 0.000108813 12 1 -0.000014790 -0.000006748 0.000004869 13 1 -0.000000690 -0.000006995 -0.000003248 14 1 -0.000018582 0.000005428 0.000011297 15 1 -0.000018405 0.000001403 0.000008267 16 1 -0.000024517 0.000003980 0.000023166 17 8 0.000477204 0.000083486 -0.000080308 18 16 0.000553983 0.000084406 -0.000407662 19 8 -0.000196209 -0.000173276 -0.000139720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553983 RMS 0.000134367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023673837 at pt 143 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.69298 # 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 -2.727906 -1.191116 -0.537219 2 6 0 -1.621073 -1.544197 0.144327 3 6 0 -0.782707 -0.554651 0.843297 4 6 0 -1.179510 0.873594 0.725240 5 6 0 -2.412703 1.170091 -0.023773 6 6 0 -3.139828 0.205141 -0.618792 7 1 0 0.587707 -1.989767 1.642925 8 1 0 -3.350838 -1.925831 -1.045488 9 1 0 -1.304773 -2.584638 0.217482 10 6 0 0.288373 -0.956066 1.548840 11 6 0 -0.459196 1.874455 1.258760 12 1 0 -2.705736 2.219173 -0.076800 13 1 0 -4.049215 0.427003 -1.174301 14 1 0 0.461368 1.729166 1.805996 15 1 0 -0.732149 2.916218 1.169559 16 1 0 0.926823 -0.287439 2.107706 17 8 0 1.952169 1.254950 -0.859096 18 16 0 2.260238 -0.118938 -0.857858 19 8 0 3.199249 -0.956863 -0.225256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468747 1.473301 0.000000 4 C 2.873041 2.525500 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439088 2.875937 2.469029 1.346806 7 H 4.047735 2.706111 2.139391 3.487698 4.665302 8 H 1.089122 2.133868 3.470294 3.960672 3.392452 9 H 2.129973 1.089915 2.187474 3.497553 3.922206 10 C 3.674892 2.442241 1.343926 2.486092 3.780141 11 C 4.215485 3.778769 2.485523 1.343583 2.440739 12 H 3.441300 3.922797 3.498388 2.187056 1.090529 13 H 2.184042 3.394154 3.962880 3.470289 2.134025 14 H 4.918351 4.220499 2.773145 2.143016 3.452666 15 H 4.875072 4.662251 3.486536 2.137723 2.701344 16 H 4.601012 3.453414 2.143041 2.774139 4.221378 17 O 5.290553 4.648670 3.694908 3.530292 4.444893 18 S 5.112139 4.254446 3.513302 3.914484 4.918707 19 O 5.939980 4.870016 4.142409 4.840201 6.004876 6 7 8 9 10 6 C 0.000000 7 H 4.881342 0.000000 8 H 2.183492 4.769045 0.000000 9 H 3.442332 2.442794 2.493090 0.000000 10 C 4.218957 1.080273 4.573274 2.638726 0.000000 11 C 3.673908 4.021914 5.302200 4.656475 2.941913 12 H 2.130379 5.614213 4.305295 5.012573 4.657202 13 H 1.088483 5.939577 2.457672 4.305693 5.305002 14 H 4.601181 3.724650 6.001906 4.924585 2.703059 15 H 4.042902 5.102428 5.933751 5.611930 4.022424 16 H 4.920781 1.796926 5.561056 3.718883 1.080283 17 O 5.204640 4.318570 6.186597 5.148701 3.668101 18 S 5.415062 3.542778 5.897816 4.466020 3.221992 19 O 6.456704 3.373002 6.671980 4.809562 3.408903 11 12 13 14 15 11 C 0.000000 12 H 2.636189 0.000000 13 H 4.571995 2.494257 0.000000 14 H 1.080747 3.716930 5.560859 0.000000 15 H 1.080616 2.436048 4.763695 1.799618 0.000000 16 H 2.704726 4.924495 6.003578 2.091500 3.727696 17 O 3.268605 4.820558 6.066420 3.090321 3.752440 18 S 3.981082 5.544160 6.340929 3.707769 4.719849 19 O 4.858280 6.706570 7.440161 4.340131 5.692289 16 17 18 19 16 H 0.000000 17 O 3.497458 0.000000 18 S 3.255912 1.408005 0.000000 19 O 3.324871 2.617075 1.408562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107947 0.5712513 0.5200613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1557562980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128930859533E-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=1.83D-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= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025087 -0.000033367 -0.000031788 2 6 -0.000005592 0.000005649 0.000031456 3 6 -0.000095937 0.000008988 0.000120145 4 6 -0.000132698 0.000006644 0.000083130 5 6 -0.000118380 -0.000039717 0.000036352 6 6 -0.000035615 -0.000047583 -0.000012476 7 1 -0.000013450 0.000005354 0.000021250 8 1 0.000011722 0.000000368 -0.000005015 9 1 0.000003523 0.000003734 0.000002155 10 6 -0.000179120 0.000051515 0.000214524 11 6 -0.000171501 0.000030012 0.000093175 12 1 -0.000013602 -0.000006417 0.000004330 13 1 -0.000000486 -0.000006602 -0.000003047 14 1 -0.000016727 0.000004942 0.000009719 15 1 -0.000016369 0.000001311 0.000006599 16 1 -0.000024333 0.000003139 0.000022295 17 8 0.000455216 0.000079734 -0.000065256 18 16 0.000529291 0.000087359 -0.000384673 19 8 -0.000201029 -0.000155062 -0.000142876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529291 RMS 0.000127999 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025739762 at pt 143 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.96222 # 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 -2.726786 -1.192973 -0.539002 2 6 0 -1.621494 -1.544301 0.145922 3 6 0 -0.788168 -0.553722 0.849472 4 6 0 -1.186360 0.873996 0.729584 5 6 0 -2.418709 1.168378 -0.021707 6 6 0 -3.141996 0.202381 -0.619689 7 1 0 0.579765 -1.987049 1.656444 8 1 0 -3.346044 -1.928422 -1.050646 9 1 0 -1.302790 -2.584047 0.218618 10 6 0 0.279324 -0.953792 1.561081 11 6 0 -0.468044 1.876067 1.263462 12 1 0 -2.714291 2.216767 -0.073965 13 1 0 -4.050662 0.422678 -1.177001 14 1 0 0.451855 1.732177 1.812168 15 1 0 -0.742209 2.917413 1.173416 16 1 0 0.914424 -0.284118 2.122502 17 8 0 1.969860 1.259415 -0.861636 18 16 0 2.269434 -0.116182 -0.866461 19 8 0 3.194163 -0.966019 -0.229030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873079 2.525502 1.487047 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875870 2.469031 1.346802 7 H 4.047693 2.706148 2.139362 3.487670 4.665163 8 H 1.089103 2.133870 3.470300 3.960683 3.392468 9 H 2.129985 1.089921 2.187471 3.497528 3.922208 10 C 3.674814 2.442229 1.343869 2.486047 3.779974 11 C 4.215424 3.778658 2.485507 1.343559 2.440815 12 H 3.441329 3.922778 3.498328 2.187075 1.090514 13 H 2.184038 3.394112 3.962805 3.470300 2.134021 14 H 4.918157 4.220244 2.773045 2.142945 3.452695 15 H 4.875059 4.662164 3.486521 2.137711 2.701498 16 H 4.600873 3.453376 2.142921 2.773940 4.221036 17 O 5.308181 4.666243 3.717806 3.555596 4.469150 18 S 5.121418 4.266587 3.533384 3.933234 4.933801 19 O 5.933399 4.864725 4.146337 4.847018 6.008574 6 7 8 9 10 6 C 0.000000 7 H 4.881177 0.000000 8 H 2.183503 4.769041 0.000000 9 H 3.442327 2.442900 2.493143 0.000000 10 C 4.218759 1.080267 4.573218 2.638754 0.000000 11 C 3.673895 4.021940 5.302087 4.656298 2.941979 12 H 2.130375 5.614017 4.305301 5.012559 4.656990 13 H 1.088486 5.939365 2.457667 4.305688 5.304767 14 H 4.601084 3.724681 6.001644 4.924222 2.703191 15 H 4.042969 5.102419 5.933678 5.611768 4.022443 16 H 4.920450 1.796992 5.560953 3.718936 1.080282 17 O 5.225604 4.337352 6.201361 5.162305 3.691309 18 S 5.426413 3.566535 5.903536 4.475325 3.248860 19 O 6.454819 3.381211 6.661500 4.800103 3.420662 11 12 13 14 15 11 C 0.000000 12 H 2.636364 0.000000 13 H 4.572019 2.494260 0.000000 14 H 1.080739 3.717097 5.560808 0.000000 15 H 1.080591 2.436385 4.763825 1.799605 0.000000 16 H 2.704730 4.924070 6.003196 2.091822 3.727599 17 O 3.292367 4.845433 6.086565 3.110799 3.774349 18 S 3.999927 5.559516 6.350624 3.727611 4.736432 19 O 4.869984 6.712972 7.437380 4.355112 5.704640 16 17 18 19 16 H 0.000000 17 O 3.521579 0.000000 18 S 3.286055 1.407848 0.000000 19 O 3.345429 2.617569 1.408426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024741 0.5685201 0.5181576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8677364321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129518533323E-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 0.000023756 -0.000032664 -0.000028247 2 6 -0.000006759 0.000003854 0.000032423 3 6 -0.000090314 0.000004894 0.000117302 4 6 -0.000122696 0.000003912 0.000075769 5 6 -0.000109363 -0.000038744 0.000032473 6 6 -0.000032496 -0.000045688 -0.000011868 7 1 -0.000013631 0.000004803 0.000020817 8 1 0.000011189 0.000000437 -0.000004426 9 1 0.000003120 0.000003383 0.000002373 10 6 -0.000176891 0.000046081 0.000207690 11 6 -0.000154352 0.000026813 0.000078915 12 1 -0.000012524 -0.000006107 0.000003845 13 1 -0.000000327 -0.000006259 -0.000002842 14 1 -0.000015035 0.000004507 0.000008284 15 1 -0.000014530 0.000001178 0.000005109 16 1 -0.000024070 0.000002408 0.000021322 17 8 0.000435407 0.000075599 -0.000051938 18 16 0.000504581 0.000089715 -0.000360864 19 8 -0.000205065 -0.000138124 -0.000146134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504581 RMS 0.000121931 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027899982 at pt 143 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.23147 # 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 -2.725692 -1.194878 -0.540686 2 6 0 -1.621991 -1.544506 0.147649 3 6 0 -0.793680 -0.552934 0.855733 4 6 0 -1.193022 0.874295 0.733750 5 6 0 -2.424543 1.166610 -0.019754 6 6 0 -3.144090 0.199589 -0.620580 7 1 0 0.571423 -1.984566 1.670383 8 1 0 -3.341312 -1.931031 -1.055659 9 1 0 -1.300959 -2.583568 0.219959 10 6 0 0.270035 -0.951723 1.573590 11 6 0 -0.476433 1.877574 1.267623 12 1 0 -2.722595 2.214319 -0.071311 13 1 0 -4.052039 0.418353 -1.179667 14 1 0 0.442859 1.735055 1.817687 15 1 0 -0.751619 2.918531 1.176496 16 1 0 0.901728 -0.281042 2.137645 17 8 0 1.987651 1.264046 -0.863771 18 16 0 2.278564 -0.113225 -0.875034 19 8 0 3.188701 -0.975098 -0.233058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473329 0.000000 4 C 2.873106 2.525496 1.487056 0.000000 5 C 2.436941 2.832360 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469028 1.346799 7 H 4.047641 2.706185 2.139330 3.487640 4.665006 8 H 1.089085 2.133873 3.470302 3.960680 3.392483 9 H 2.130001 1.089927 2.187468 3.497492 3.922210 10 C 3.674733 2.442225 1.343816 2.486003 3.779792 11 C 4.215342 3.778528 2.485491 1.343536 2.440890 12 H 3.441358 3.922759 3.498258 2.187094 1.090499 13 H 2.184035 3.394070 3.962720 3.470306 2.134018 14 H 4.917941 4.219971 2.772954 2.142880 3.452726 15 H 4.875019 4.662057 3.486506 2.137700 2.701651 16 H 4.600730 3.453344 2.142809 2.773752 4.220680 17 O 5.326001 4.684064 3.740843 3.580595 4.493252 18 S 5.130725 4.278876 3.553532 3.951620 4.948606 19 O 5.926464 4.859210 4.150066 4.853295 6.011732 6 7 8 9 10 6 C 0.000000 7 H 4.880991 0.000000 8 H 2.183514 4.769031 0.000000 9 H 3.442325 2.443020 2.493200 0.000000 10 C 4.218548 1.080263 4.573163 2.638799 0.000000 11 C 3.673872 4.021982 5.301947 4.656096 2.942065 12 H 2.130373 5.613794 4.305308 5.012545 4.656754 13 H 1.088489 5.939125 2.457664 4.305685 5.304513 14 H 4.600978 3.724755 6.001354 4.923834 2.703373 15 H 4.043024 5.102423 5.933572 5.611580 4.022478 16 H 4.920106 1.797061 5.560848 3.719002 1.080281 17 O 5.246615 4.356732 6.216364 5.176249 3.714910 18 S 5.437626 3.591016 5.909319 4.484930 3.276130 19 O 6.452465 3.390023 6.650680 4.790558 3.432657 11 12 13 14 15 11 C 0.000000 12 H 2.636548 0.000000 13 H 4.572036 2.494268 0.000000 14 H 1.080731 3.717272 5.560751 0.000000 15 H 1.080567 2.436736 4.763945 1.799589 0.000000 16 H 2.704789 4.923619 6.002792 2.092266 3.727550 17 O 3.315263 4.870054 6.106787 3.130247 3.795209 18 S 4.017994 5.574498 6.360182 3.746559 4.752088 19 O 4.880880 6.718777 7.434117 4.369225 5.716057 16 17 18 19 16 H 0.000000 17 O 3.546127 0.000000 18 S 3.316636 1.407705 0.000000 19 O 3.366332 2.618030 1.408299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942647 0.5658470 0.5162812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5849149073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130076922267E-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 0.000022472 -0.000032070 -0.000024824 2 6 -0.000007623 0.000002246 0.000033098 3 6 -0.000084625 0.000001460 0.000114047 4 6 -0.000113300 0.000001642 0.000068896 5 6 -0.000101113 -0.000037778 0.000028936 6 6 -0.000029786 -0.000044045 -0.000011134 7 1 -0.000013694 0.000004371 0.000020249 8 1 0.000010662 0.000000468 -0.000003858 9 1 0.000002768 0.000003066 0.000002553 10 6 -0.000173725 0.000041524 0.000199817 11 6 -0.000138846 0.000023949 0.000065971 12 1 -0.000011542 -0.000005822 0.000003404 13 1 -0.000000211 -0.000005961 -0.000002626 14 1 -0.000013505 0.000004120 0.000006983 15 1 -0.000012882 0.000001009 0.000003789 16 1 -0.000023694 0.000001789 0.000020237 17 8 0.000417522 0.000070935 -0.000040103 18 16 0.000479427 0.000091412 -0.000336023 19 8 -0.000208303 -0.000122315 -0.000149411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479427 RMS 0.000116053 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030171800 at pt 143 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.50072 # 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 -2.724626 -1.196839 -0.542259 2 6 0 -1.622555 -1.544809 0.149502 3 6 0 -0.799225 -0.552271 0.862052 4 6 0 -1.199500 0.874502 0.737730 5 6 0 -2.430222 1.164785 -0.017911 6 6 0 -3.146121 0.196755 -0.621455 7 1 0 0.562743 -1.982284 1.684663 8 1 0 -3.336645 -1.933672 -1.060501 9 1 0 -1.299260 -2.583197 0.221499 10 6 0 0.260555 -0.949826 1.586295 11 6 0 -0.484387 1.878987 1.271257 12 1 0 -2.730670 2.211824 -0.068835 13 1 0 -4.053365 0.414006 -1.182280 14 1 0 0.434357 1.737819 1.822569 15 1 0 -0.760421 2.919582 1.178834 16 1 0 0.888792 -0.278171 2.153041 17 8 0 2.005592 1.268840 -0.865513 18 16 0 2.287595 -0.110077 -0.883529 19 8 0 3.182859 -0.984117 -0.237366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873122 2.525480 1.487063 0.000000 5 C 2.436981 2.832357 2.526413 1.473069 0.000000 6 C 1.458093 2.438990 2.875718 2.469019 1.346795 7 H 4.047579 2.706221 2.139295 3.487608 4.664830 8 H 1.089067 2.133876 3.470300 3.960664 3.392496 9 H 2.130019 1.089933 2.187466 3.497446 3.922213 10 C 3.674651 2.442228 1.343768 2.485960 3.779594 11 C 4.215236 3.778378 2.485475 1.343514 2.440966 12 H 3.441388 3.922739 3.498178 2.187112 1.090484 13 H 2.184032 3.394030 3.962627 3.470308 2.134015 14 H 4.917702 4.219678 2.772873 2.142821 3.452759 15 H 4.874954 4.661929 3.486491 2.137690 2.701804 16 H 4.600584 3.453317 2.142704 2.773575 4.220308 17 O 5.344064 4.702161 3.764030 3.605344 4.517266 18 S 5.140026 4.291256 3.573660 3.969598 4.963100 19 O 5.919171 4.853457 4.153577 4.859048 6.014367 6 7 8 9 10 6 C 0.000000 7 H 4.880785 0.000000 8 H 2.183525 4.769016 0.000000 9 H 3.442325 2.443155 2.493259 0.000000 10 C 4.218323 1.080260 4.573109 2.638862 0.000000 11 C 3.673839 4.022039 5.301778 4.655868 2.942172 12 H 2.130374 5.613543 4.305316 5.012530 4.656492 13 H 1.088492 5.938857 2.457663 4.305684 5.304239 14 H 4.600864 3.724871 6.001033 4.923417 2.703603 15 H 4.043067 5.102442 5.933433 5.611365 4.022529 16 H 4.919746 1.797133 5.560742 3.719082 1.080280 17 O 5.267738 4.376644 6.231661 5.190552 3.738850 18 S 5.448678 3.616059 5.915141 4.494768 3.303650 19 O 6.449648 3.399343 6.639513 4.780900 3.444819 11 12 13 14 15 11 C 0.000000 12 H 2.636743 0.000000 13 H 4.572048 2.494280 0.000000 14 H 1.080723 3.717457 5.560688 0.000000 15 H 1.080544 2.437104 4.764058 1.799570 0.000000 16 H 2.704901 4.923140 6.002365 2.092830 3.727547 17 O 3.337373 4.894496 6.127156 3.148730 3.815118 18 S 4.035265 5.589091 6.369591 3.764595 4.766821 19 O 4.891012 6.724007 7.430380 4.382525 5.726600 16 17 18 19 16 H 0.000000 17 O 3.571015 0.000000 18 S 3.347486 1.407574 0.000000 19 O 3.387499 2.618462 1.408180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861893 0.5632343 0.5144315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3074911241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130607167370E-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=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-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 0.000021203 -0.000031565 -0.000021470 2 6 -0.000008180 0.000000821 0.000033474 3 6 -0.000078859 -0.000001309 0.000110266 4 6 -0.000104445 -0.000000167 0.000062433 5 6 -0.000093549 -0.000036803 0.000025683 6 6 -0.000027449 -0.000042625 -0.000010270 7 1 -0.000013619 0.000004047 0.000019538 8 1 0.000010131 0.000000463 -0.000003305 9 1 0.000002467 0.000002785 0.000002694 10 6 -0.000169412 0.000037789 0.000190817 11 6 -0.000124897 0.000021404 0.000054271 12 1 -0.000010644 -0.000005560 0.000002997 13 1 -0.000000133 -0.000005706 -0.000002401 14 1 -0.000012127 0.000003780 0.000005802 15 1 -0.000011416 0.000000812 0.000002634 16 1 -0.000023179 0.000001281 0.000019044 17 8 0.000401296 0.000065585 -0.000029493 18 16 0.000453556 0.000092446 -0.000310084 19 8 -0.000210744 -0.000107476 -0.000152628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453556 RMS 0.000110286 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032585613 at pt 286 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.76997 # 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 -2.723589 -1.198866 -0.543710 2 6 0 -1.623169 -1.545206 0.151474 3 6 0 -0.804779 -0.551716 0.868398 4 6 0 -1.205803 0.874625 0.741520 5 6 0 -2.435759 1.162899 -0.016178 6 6 0 -3.148103 0.193865 -0.622305 7 1 0 0.553801 -1.980163 1.699194 8 1 0 -3.332049 -1.936366 -1.065147 9 1 0 -1.297670 -2.582928 0.223231 10 6 0 0.250938 -0.948068 1.599121 11 6 0 -0.491935 1.880323 1.274381 12 1 0 -2.738542 2.209278 -0.066537 13 1 0 -4.054660 0.409615 -1.184823 14 1 0 0.426319 1.740494 1.826832 15 1 0 -0.768669 2.920576 1.180469 16 1 0 0.875682 -0.275458 2.168587 17 8 0 2.023743 1.273798 -0.866867 18 16 0 2.296490 -0.106750 -0.891896 19 8 0 3.176629 -0.993100 -0.241978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873127 2.525457 1.487067 0.000000 5 C 2.437020 2.832356 2.526357 1.473093 0.000000 6 C 1.458111 2.438960 2.875631 2.469005 1.346793 7 H 4.047509 2.706257 2.139257 3.487572 4.664634 8 H 1.089049 2.133880 3.470294 3.960637 3.392509 9 H 2.130040 1.089939 2.187465 3.497390 3.922217 10 C 3.674566 2.442239 1.343722 2.485917 3.779380 11 C 4.215108 3.778208 2.485459 1.343493 2.441043 12 H 3.441418 3.922720 3.498089 2.187131 1.090468 13 H 2.184030 3.393989 3.962525 3.470306 2.134012 14 H 4.917441 4.219366 2.772801 2.142767 3.452795 15 H 4.874864 4.661781 3.486475 2.137680 2.701959 16 H 4.600433 3.453297 2.142606 2.773407 4.219918 17 O 5.362430 4.720569 3.787372 3.629906 4.541270 18 S 5.149286 4.303662 3.593675 3.987130 4.977256 19 O 5.911511 4.847442 4.156846 4.864296 6.016496 6 7 8 9 10 6 C 0.000000 7 H 4.880559 0.000000 8 H 2.183536 4.768997 0.000000 9 H 3.442327 2.443305 2.493323 0.000000 10 C 4.218083 1.080259 4.573057 2.638944 0.000000 11 C 3.673797 4.022111 5.301580 4.655613 2.942297 12 H 2.130377 5.613265 4.305327 5.012516 4.656204 13 H 1.088494 5.938561 2.457665 4.305685 5.303944 14 H 4.600742 3.725027 6.000681 4.922971 2.703882 15 H 4.043099 5.102474 5.933262 5.611123 4.022595 16 H 4.919369 1.797208 5.560634 3.719178 1.080278 17 O 5.289051 4.397006 6.247318 5.205231 3.763061 18 S 5.459546 3.641482 5.920977 4.504770 3.331257 19 O 6.446377 3.409057 6.627990 4.771093 3.457072 11 12 13 14 15 11 C 0.000000 12 H 2.636951 0.000000 13 H 4.572054 2.494297 0.000000 14 H 1.080715 3.717653 5.560618 0.000000 15 H 1.080522 2.437492 4.764165 1.799549 0.000000 16 H 2.705064 4.922631 6.001913 2.093510 3.727586 17 O 3.358787 4.918842 6.147755 3.166320 3.834192 18 S 4.051732 5.603280 6.378836 3.781710 4.780648 19 O 4.900435 6.728689 7.426178 4.395078 5.736339 16 17 18 19 16 H 0.000000 17 O 3.596140 0.000000 18 S 3.378420 1.407455 0.000000 19 O 3.408841 2.618866 1.408068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782722 0.5606848 0.5126076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0356652034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109990476E-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=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019927 -0.000031119 -0.000018173 2 6 -0.000008425 -0.000000419 0.000033561 3 6 -0.000073031 -0.000003423 0.000105886 4 6 -0.000096088 -0.000001539 0.000056303 5 6 -0.000086584 -0.000035811 0.000022671 6 6 -0.000025453 -0.000041407 -0.000009277 7 1 -0.000013393 0.000003822 0.000018684 8 1 0.000009588 0.000000421 -0.000002765 9 1 0.000002212 0.000002538 0.000002800 10 6 -0.000163837 0.000034807 0.000180711 11 6 -0.000112393 0.000019174 0.000043732 12 1 -0.000009823 -0.000005320 0.000002619 13 1 -0.000000090 -0.000005489 -0.000002164 14 1 -0.000010897 0.000003482 0.000004736 15 1 -0.000010123 0.000000598 0.000001630 16 1 -0.000022509 0.000000882 0.000017752 17 8 0.000386468 0.000059375 -0.000019854 18 16 0.000426859 0.000092877 -0.000283128 19 8 -0.000212409 -0.000093448 -0.000155724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426859 RMS 0.000104588 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035184667 at pt 286 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.03922 # 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 -2.722584 -1.200971 -0.545025 2 6 0 -1.623819 -1.545693 0.153559 3 6 0 -0.810320 -0.551252 0.874737 4 6 0 -1.211939 0.874678 0.745112 5 6 0 -2.441174 1.160949 -0.014555 6 6 0 -3.150053 0.190904 -0.623118 7 1 0 0.544680 -1.978158 1.713882 8 1 0 -3.327531 -1.939136 -1.069564 9 1 0 -1.296160 -2.582753 0.225149 10 6 0 0.241246 -0.946408 1.611986 11 6 0 -0.499114 1.881596 1.277012 12 1 0 -2.746238 2.206672 -0.064419 13 1 0 -4.055949 0.405152 -1.187277 14 1 0 0.418710 1.743105 1.830498 15 1 0 -0.776422 2.921524 1.181441 16 1 0 0.862471 -0.272852 2.184175 17 8 0 2.042171 1.278917 -0.867830 18 16 0 2.305213 -0.103254 -0.900088 19 8 0 3.170004 -1.002071 -0.246923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873121 2.525426 1.487070 0.000000 5 C 2.437059 2.832357 2.526294 1.473114 0.000000 6 C 1.458130 2.438931 2.875538 2.468985 1.346790 7 H 4.047432 2.706294 2.139217 3.487535 4.664421 8 H 1.089031 2.133884 3.470285 3.960597 3.392521 9 H 2.130065 1.089945 2.187465 3.497326 3.922222 10 C 3.674478 2.442257 1.343680 2.485875 3.779150 11 C 4.214957 3.778018 2.485443 1.343473 2.441122 12 H 3.441450 3.922701 3.497991 2.187150 1.090453 13 H 2.184028 3.393949 3.962413 3.470299 2.134011 14 H 4.917156 4.219033 2.772736 2.142718 3.452834 15 H 4.874751 4.661614 3.486458 2.137670 2.702116 16 H 4.600278 3.453283 2.142513 2.773248 4.219511 17 O 5.381165 4.739319 3.810874 3.654343 4.565345 18 S 5.158468 4.316028 3.613481 4.004171 4.991049 19 O 5.903476 4.841142 4.159848 4.869060 6.018137 6 7 8 9 10 6 C 0.000000 7 H 4.880313 0.000000 8 H 2.183548 4.768974 0.000000 9 H 3.442332 2.443472 2.493390 0.000000 10 C 4.217829 1.080260 4.573006 2.639045 0.000000 11 C 3.673746 4.022196 5.301354 4.655331 2.942440 12 H 2.130383 5.612959 4.305339 5.012502 4.655891 13 H 1.088497 5.938239 2.457668 4.305689 5.303628 14 H 4.600611 3.725220 6.000298 4.922496 2.704204 15 H 4.043122 5.102518 5.933059 5.610854 4.022675 16 H 4.918975 1.797285 5.560524 3.719289 1.080277 17 O 5.310635 4.417720 6.263406 5.220302 3.787465 18 S 5.470207 3.667094 5.926802 4.514860 3.358776 19 O 6.442657 3.419039 6.616101 4.761095 3.469332 11 12 13 14 15 11 C 0.000000 12 H 2.637173 0.000000 13 H 4.572054 2.494319 0.000000 14 H 1.080707 3.717863 5.560544 0.000000 15 H 1.080501 2.437900 4.764268 1.799524 0.000000 16 H 2.705274 4.922093 6.001436 2.094300 3.727665 17 O 3.379600 4.943183 6.168677 3.183091 3.852549 18 S 4.067388 5.617051 6.387905 3.797898 4.793591 19 O 4.909210 6.732850 7.421519 4.406959 5.745355 16 17 18 19 16 H 0.000000 17 O 3.621382 0.000000 18 S 3.409243 1.407348 0.000000 19 O 3.430263 2.619244 1.407963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705392 0.5582014 0.5108084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7696655007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131585862204E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-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 0.000018627 -0.000030712 -0.000014927 2 6 -0.000008375 -0.000001485 0.000033357 3 6 -0.000067165 -0.000004905 0.000100895 4 6 -0.000088190 -0.000002495 0.000050472 5 6 -0.000080166 -0.000034797 0.000019864 6 6 -0.000023764 -0.000040360 -0.000008173 7 1 -0.000013014 0.000003678 0.000017700 8 1 0.000009029 0.000000344 -0.000002237 9 1 0.000002001 0.000002327 0.000002871 10 6 -0.000156991 0.000032495 0.000169620 11 6 -0.000101216 0.000017254 0.000034262 12 1 -0.000009069 -0.000005102 0.000002266 13 1 -0.000000077 -0.000005308 -0.000001915 14 1 -0.000009802 0.000003229 0.000003770 15 1 -0.000008993 0.000000378 0.000000769 16 1 -0.000021680 0.000000588 0.000016383 17 8 0.000372790 0.000052096 -0.000010954 18 16 0.000399401 0.000092848 -0.000255374 19 8 -0.000213345 -0.000080071 -0.000158649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399401 RMS 0.000098957 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038032343 at pt 286 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.30847 # 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 -2.721614 -1.203166 -0.546190 2 6 0 -1.624488 -1.546265 0.155750 3 6 0 -0.815820 -0.550857 0.881034 4 6 0 -1.217917 0.874673 0.748496 5 6 0 -2.446486 1.158931 -0.013043 6 6 0 -3.151986 0.187856 -0.623881 7 1 0 0.535471 -1.976222 1.728628 8 1 0 -3.323099 -1.942004 -1.073718 9 1 0 -1.294702 -2.582664 0.227246 10 6 0 0.231548 -0.944805 1.624804 11 6 0 -0.505959 1.882827 1.279165 12 1 0 -2.753790 2.204001 -0.062484 13 1 0 -4.057257 0.400589 -1.189619 14 1 0 0.411495 1.745682 1.833582 15 1 0 -0.783745 2.922439 1.181789 16 1 0 0.849239 -0.270299 2.199690 17 8 0 2.060942 1.284192 -0.868387 18 16 0 2.313722 -0.099602 -0.908057 19 8 0 3.162972 -1.011059 -0.252231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873105 2.525389 1.487073 0.000000 5 C 2.437097 2.832358 2.526226 1.473135 0.000000 6 C 1.458150 2.438904 2.875437 2.468960 1.346788 7 H 4.047346 2.706331 2.139174 3.487496 4.664189 8 H 1.089014 2.133888 3.470272 3.960546 3.392533 9 H 2.130092 1.089951 2.187465 3.497252 3.922228 10 C 3.674389 2.442282 1.343640 2.485833 3.778904 11 C 4.214784 3.777808 2.485426 1.343453 2.441203 12 H 3.441482 3.922683 3.497885 2.187169 1.090437 13 H 2.184027 3.393910 3.962293 3.470288 2.134010 14 H 4.916848 4.218680 2.772678 2.142674 3.452877 15 H 4.874615 4.661429 3.486441 2.137661 2.702276 16 H 4.600119 3.453274 2.142426 2.773096 4.219086 17 O 5.400333 4.758438 3.834532 3.678713 4.589576 18 S 5.167533 4.328280 3.632975 4.020678 5.004451 19 O 5.895055 4.834528 4.162555 4.873359 6.019309 6 7 8 9 10 6 C 0.000000 7 H 4.880048 0.000000 8 H 2.183561 4.768948 0.000000 9 H 3.442340 2.443655 2.493460 0.000000 10 C 4.217560 1.080263 4.572957 2.639164 0.000000 11 C 3.673686 4.022294 5.301100 4.655025 2.942599 12 H 2.130391 5.612627 4.305353 5.012489 4.655552 13 H 1.088499 5.937890 2.457675 4.305695 5.303293 14 H 4.600473 3.725447 5.999885 4.921992 2.704569 15 H 4.043137 5.102572 5.932827 5.610561 4.022768 16 H 4.918563 1.797365 5.560414 3.719415 1.080275 17 O 5.332575 4.438676 6.280000 5.235774 3.811969 18 S 5.480634 3.692693 5.932590 4.524956 3.386030 19 O 6.438495 3.429155 6.603833 4.750863 3.481508 11 12 13 14 15 11 C 0.000000 12 H 2.637407 0.000000 13 H 4.572050 2.494345 0.000000 14 H 1.080699 3.718084 5.560465 0.000000 15 H 1.080482 2.438328 4.764367 1.799497 0.000000 16 H 2.705528 4.921525 6.000934 2.095194 3.727780 17 O 3.399900 4.967612 6.190016 3.199107 3.870312 18 S 4.082226 5.630386 6.396783 3.813152 4.805673 19 O 4.917398 6.736519 7.416411 4.418242 5.753729 16 17 18 19 16 H 0.000000 17 O 3.646610 0.000000 18 S 3.439758 1.407252 0.000000 19 O 3.451667 2.619598 1.407866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630172 0.5557874 0.5090333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5097778287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132035168760E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017302 -0.000030325 -0.000011757 2 6 -0.000008049 -0.000002385 0.000032877 3 6 -0.000061309 -0.000005793 0.000095341 4 6 -0.000080734 -0.000003069 0.000044893 5 6 -0.000074246 -0.000033757 0.000017246 6 6 -0.000022352 -0.000039458 -0.000006968 7 1 -0.000012494 0.000003603 0.000016610 8 1 0.000008454 0.000000236 -0.000001726 9 1 0.000001830 0.000002148 0.000002904 10 6 -0.000148945 0.000030764 0.000157742 11 6 -0.000091254 0.000015636 0.000025776 12 1 -0.000008373 -0.000004903 0.000001934 13 1 -0.000000093 -0.000005157 -0.000001656 14 1 -0.000008832 0.000003016 0.000002896 15 1 -0.000008012 0.000000163 0.000000038 16 1 -0.000020698 0.000000391 0.000014960 17 8 0.000360009 0.000043566 -0.000002597 18 16 0.000371414 0.000092533 -0.000227137 19 8 -0.000213620 -0.000067209 -0.000161376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371414 RMS 0.000093426 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041200168 at pt 286 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.57772 # 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 -2.720679 -1.205465 -0.547189 2 6 0 -1.625155 -1.546916 0.158038 3 6 0 -0.821250 -0.550509 0.887251 4 6 0 -1.223744 0.874623 0.751662 5 6 0 -2.451711 1.156838 -0.011644 6 6 0 -3.153920 0.184704 -0.624581 7 1 0 0.526269 -1.974305 1.743331 8 1 0 -3.318760 -1.944997 -1.077572 9 1 0 -1.293264 -2.582651 0.229515 10 6 0 0.221914 -0.943216 1.637490 11 6 0 -0.512506 1.884035 1.280852 12 1 0 -2.761224 2.201256 -0.060738 13 1 0 -4.058610 0.395895 -1.191829 14 1 0 0.404641 1.748260 1.836098 15 1 0 -0.790701 2.923337 1.181547 16 1 0 0.836070 -0.267744 2.215020 17 8 0 2.080117 1.289615 -0.868509 18 16 0 2.321977 -0.095806 -0.915759 19 8 0 3.155522 -1.020089 -0.257933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873081 2.525345 1.487074 0.000000 5 C 2.437135 2.832362 2.526153 1.473154 0.000000 6 C 1.458169 2.438878 2.875330 2.468929 1.346787 7 H 4.047254 2.706370 2.139129 3.487455 4.663942 8 H 1.088997 2.133893 3.470256 3.960485 3.392544 9 H 2.130123 1.089958 2.187467 3.497172 3.922236 10 C 3.674296 2.442314 1.343603 2.485791 3.778643 11 C 4.214591 3.777582 2.485408 1.343434 2.441286 12 H 3.441516 3.922666 3.497770 2.187189 1.090421 13 H 2.184027 3.393871 3.962165 3.470274 2.134009 14 H 4.916521 4.218310 2.772627 2.142635 3.452923 15 H 4.874459 4.661228 3.486424 2.137652 2.702439 16 H 4.599955 3.453271 2.142344 2.772950 4.218646 17 O 5.419992 4.777944 3.858326 3.703063 4.614035 18 S 5.176443 4.340346 3.652050 4.036603 5.017433 19 O 5.886235 4.827571 4.164933 4.877211 6.020028 6 7 8 9 10 6 C 0.000000 7 H 4.879766 0.000000 8 H 2.183574 4.768920 0.000000 9 H 3.442350 2.443853 2.493535 0.000000 10 C 4.217277 1.080268 4.572909 2.639300 0.000000 11 C 3.673618 4.022403 5.300822 4.654694 2.942773 12 H 2.130402 5.612271 4.305370 5.012477 4.655190 13 H 1.088501 5.937518 2.457683 4.305705 5.302938 14 H 4.600327 3.725706 5.999444 4.921461 2.704972 15 H 4.043144 5.102637 5.932569 5.610244 4.022872 16 H 4.918136 1.797448 5.560301 3.719555 1.080274 17 O 5.354949 4.459745 6.297166 5.251647 3.836467 18 S 5.490803 3.718075 5.938316 4.534977 3.412835 19 O 6.433896 3.439267 6.591175 4.740348 3.493507 11 12 13 14 15 11 C 0.000000 12 H 2.637655 0.000000 13 H 4.572042 2.494375 0.000000 14 H 1.080691 3.718319 5.560382 0.000000 15 H 1.080464 2.438777 4.764463 1.799468 0.000000 16 H 2.705823 4.920931 6.000411 2.096183 3.727928 17 O 3.419764 4.992211 6.211863 3.214417 3.887592 18 S 4.096238 5.643269 6.405456 3.827463 4.816916 19 O 4.925061 6.739721 7.410862 4.429003 5.761544 16 17 18 19 16 H 0.000000 17 O 3.671672 0.000000 18 S 3.469764 1.407167 0.000000 19 O 3.472950 2.619930 1.407776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557352 0.5534469 0.5072819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2563723188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132458356260E-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=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015968 -0.000029936 -0.000008686 2 6 -0.000007467 -0.000003126 0.000032142 3 6 -0.000055532 -0.000006138 0.000089281 4 6 -0.000073713 -0.000003298 0.000039564 5 6 -0.000068783 -0.000032687 0.000014810 6 6 -0.000021191 -0.000038675 -0.000005681 7 1 -0.000011845 0.000003580 0.000015442 8 1 0.000007865 0.000000099 -0.000001240 9 1 0.000001695 0.000002002 0.000002908 10 6 -0.000139848 0.000029529 0.000145330 11 6 -0.000082394 0.000014308 0.000018178 12 1 -0.000007733 -0.000004725 0.000001624 13 1 -0.000000129 -0.000005035 -0.000001390 14 1 -0.000007978 0.000002843 0.000002104 15 1 -0.000007163 -0.000000038 -0.000000582 16 1 -0.000019583 0.000000282 0.000013521 17 8 0.000347894 0.000033605 0.000005380 18 16 0.000343207 0.000092197 -0.000198861 19 8 -0.000213269 -0.000054786 -0.000163846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347894 RMS 0.000088052 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044758372 at pt 286 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.84696 # 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 -2.719782 -1.207879 -0.548005 2 6 0 -1.625799 -1.547639 0.160414 3 6 0 -0.826579 -0.550186 0.893349 4 6 0 -1.229427 0.874542 0.754595 5 6 0 -2.456868 1.154668 -0.010360 6 6 0 -3.155872 0.181431 -0.625204 7 1 0 0.517173 -1.972357 1.757891 8 1 0 -3.314525 -1.948137 -1.081088 9 1 0 -1.291811 -2.582704 0.231946 10 6 0 0.212419 -0.941595 1.649959 11 6 0 -0.518787 1.885243 1.282078 12 1 0 -2.768571 2.198431 -0.059185 13 1 0 -4.060037 0.391040 -1.193879 14 1 0 0.398118 1.750872 1.838051 15 1 0 -0.797351 2.924232 1.180742 16 1 0 0.823050 -0.265128 2.230052 17 8 0 2.099747 1.295170 -0.868156 18 16 0 2.329937 -0.091877 -0.923153 19 8 0 3.147641 -1.029188 -0.264059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873048 2.525297 1.487074 0.000000 5 C 2.437174 2.832367 2.526076 1.473173 0.000000 6 C 1.458189 2.438853 2.875217 2.468894 1.346785 7 H 4.047155 2.706409 2.139082 3.487413 4.663681 8 H 1.088980 2.133898 3.470237 3.960414 3.392556 9 H 2.130157 1.089965 2.187470 3.497085 3.922246 10 C 3.674201 2.442351 1.343568 2.485750 3.778369 11 C 4.214379 3.777339 2.485390 1.343415 2.441372 12 H 3.441551 3.922651 3.497649 2.187209 1.090405 13 H 2.184028 3.393833 3.962030 3.470256 2.134009 14 H 4.916174 4.217924 2.772582 2.142600 3.452973 15 H 4.874285 4.661012 3.486407 2.137644 2.702606 16 H 4.599787 3.453273 2.142267 2.772812 4.218190 17 O 5.440185 4.797835 3.882218 3.727419 4.638782 18 S 5.185158 4.352150 3.670602 4.051898 5.029967 19 O 5.877007 4.820238 4.166948 4.880632 6.020308 6 7 8 9 10 6 C 0.000000 7 H 4.879468 0.000000 8 H 2.183589 4.768889 0.000000 9 H 3.442364 2.444066 2.493612 0.000000 10 C 4.216982 1.080275 4.572863 2.639452 0.000000 11 C 3.673543 4.022523 5.300520 4.654342 2.942960 12 H 2.130415 5.611893 4.305389 5.012467 4.654808 13 H 1.088504 5.937124 2.457694 4.305717 5.302566 14 H 4.600175 3.725994 5.998979 4.920905 2.705409 15 H 4.043145 5.102711 5.932287 5.609906 4.022986 16 H 4.917695 1.797533 5.560188 3.719707 1.080271 17 O 5.377822 4.480780 6.314960 5.267902 3.860833 18 S 5.500688 3.743035 5.943954 4.544836 3.439013 19 O 6.428864 3.449233 6.578114 4.729499 3.505234 11 12 13 14 15 11 C 0.000000 12 H 2.637916 0.000000 13 H 4.572030 2.494409 0.000000 14 H 1.080683 3.718566 5.560295 0.000000 15 H 1.080446 2.439245 4.764558 1.799437 0.000000 16 H 2.706156 4.920312 5.999867 2.097257 3.728105 17 O 3.439246 5.017055 6.234300 3.229050 3.904485 18 S 4.109413 5.655682 6.413912 3.840820 4.827341 19 O 4.932255 6.742482 7.404879 4.439310 5.768877 16 17 18 19 16 H 0.000000 17 O 3.696400 0.000000 18 S 3.499061 1.407093 0.000000 19 O 3.494009 2.620239 1.407692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487235 0.5511851 0.5055546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0099306488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132856037127E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-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=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014640 -0.000029524 -0.000005762 2 6 -0.000006652 -0.000003710 0.000031180 3 6 -0.000049897 -0.000006013 0.000082851 4 6 -0.000067120 -0.000003226 0.000034482 5 6 -0.000063760 -0.000031596 0.000012567 6 6 -0.000020241 -0.000037994 -0.000004347 7 1 -0.000011086 0.000003602 0.000014221 8 1 0.000007266 -0.000000061 -0.000000785 9 1 0.000001594 0.000001890 0.000002880 10 6 -0.000129927 0.000028714 0.000132674 11 6 -0.000074528 0.000013260 0.000011374 12 1 -0.000007148 -0.000004564 0.000001341 13 1 -0.000000186 -0.000004936 -0.000001116 14 1 -0.000007226 0.000002705 0.000001387 15 1 -0.000006439 -0.000000216 -0.000001103 16 1 -0.000018355 0.000000247 0.000012084 17 8 0.000336225 0.000022071 0.000013100 18 16 0.000315252 0.000092017 -0.000170952 19 8 -0.000212413 -0.000042665 -0.000166079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336225 RMS 0.000082918 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048827626 at pt 381 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.11621 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766565 -1.137288 -0.432190 2 6 0 -1.612161 -1.553252 0.144150 3 6 0 -0.632337 -0.603995 0.661535 4 6 0 -0.931682 0.813430 0.528702 5 6 0 -2.175191 1.198046 -0.124527 6 6 0 -3.057739 0.272127 -0.573713 7 1 0 0.849696 -2.091265 1.130186 8 1 0 -3.505095 -1.847658 -0.804373 9 1 0 -1.384220 -2.612417 0.255909 10 6 0 0.594627 -1.039149 1.109759 11 6 0 0.011641 1.761357 0.853715 12 1 0 -2.372764 2.265494 -0.228810 13 1 0 -3.994832 0.555311 -1.047564 14 1 0 0.818435 1.591832 1.558747 15 1 0 -0.093634 2.799074 0.557695 16 1 0 1.197599 -0.470567 1.810962 17 8 0 1.399412 1.190569 -0.523196 18 16 0 1.930277 -0.169350 -0.579481 19 8 0 3.206373 -0.647404 -0.148268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355671 0.000000 3 C 2.456739 1.459051 0.000000 4 C 2.845244 2.492411 1.454766 0.000000 5 C 2.428614 2.821140 2.499129 1.456350 0.000000 6 C 1.446119 2.436602 2.859371 2.455290 1.355723 7 H 4.053201 2.706005 2.151286 3.460107 4.641532 8 H 1.090216 2.137656 3.456635 3.934582 3.392218 9 H 2.135501 1.089164 2.182572 3.466358 3.910243 10 C 3.699305 2.463050 1.376847 2.469675 3.768342 11 C 4.215937 3.758569 2.458969 1.376248 2.460999 12 H 3.431526 3.911577 3.472142 2.181521 1.090576 13 H 2.179958 3.397549 3.946059 3.454581 2.139204 14 H 4.925866 4.219056 2.780537 2.174813 3.456918 15 H 4.859978 4.628141 3.447008 2.155447 2.713227 16 H 4.603352 3.441688 2.165099 2.797620 4.231561 17 O 4.773109 4.128374 2.958387 2.585096 3.596774 18 S 4.797804 3.871394 2.880283 3.222535 4.351049 19 O 5.999716 4.911653 3.923438 4.440250 5.689243 6 7 8 9 10 6 C 0.000000 7 H 4.874110 0.000000 8 H 2.178719 4.771381 0.000000 9 H 3.436500 2.454861 2.491419 0.000000 10 C 4.230048 1.082786 4.596228 2.668346 0.000000 11 C 3.698169 3.952400 5.304873 4.629870 2.871979 12 H 2.135805 5.586812 4.304819 5.000619 4.638733 13 H 1.087599 5.934342 2.464395 4.306836 5.315965 14 H 4.616680 3.708078 6.008938 4.921868 2.678384 15 H 4.056041 5.013286 5.923294 5.571439 3.938329 16 H 4.934184 1.791969 5.554430 3.697500 1.085609 17 O 4.551075 3.715682 5.776164 4.776852 2.878517 18 S 5.007518 2.790049 5.693028 4.201469 2.322508 19 O 6.345521 3.045178 6.849445 5.009809 2.925289 11 12 13 14 15 11 C 0.000000 12 H 2.666721 0.000000 13 H 4.595784 2.495233 0.000000 14 H 1.084770 3.719265 5.570886 0.000000 15 H 1.084236 2.469359 4.778146 1.814224 0.000000 16 H 2.702647 4.939048 6.015392 2.112077 3.732093 17 O 2.036563 3.933375 5.456774 2.198416 2.446385 18 S 3.076173 4.956571 5.987583 2.984958 3.768411 19 O 4.124610 6.294302 7.356127 3.691927 4.823550 16 17 18 19 16 H 0.000000 17 O 2.872002 0.000000 18 S 2.518287 1.460946 0.000000 19 O 2.811588 2.604577 1.429301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252790 0.6934953 0.5933500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6682252770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= 0.021078 -0.003765 -0.017992 Rot= 0.999996 -0.000245 -0.001392 0.002336 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392373222007E-02 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-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=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159890 0.000281151 0.000022777 2 6 0.000266519 0.000150794 0.000260105 3 6 -0.000447472 0.000341452 -0.000527961 4 6 -0.000237298 -0.000751853 -0.000500430 5 6 0.000481016 -0.000002063 0.000211512 6 6 -0.000015081 -0.000252785 0.000087839 7 1 0.000046319 0.000019140 -0.000086096 8 1 0.000005140 0.000003275 0.000008720 9 1 0.000003949 0.000008800 0.000010052 10 6 0.001700438 0.000531810 -0.001634917 11 6 0.002605802 -0.000546856 -0.001913248 12 1 0.000025775 -0.000005827 0.000005961 13 1 0.000005912 0.000011836 0.000018343 14 1 -0.000186774 0.000057557 0.000053443 15 1 0.000153757 -0.000074800 -0.000173950 16 1 -0.000117280 -0.000116381 0.000043442 17 8 -0.002289517 0.001040085 0.002076281 18 16 -0.001712280 -0.001073697 0.001854967 19 8 -0.000129034 0.000378363 0.000183159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605802 RMS 0.000807573 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003662 at pt 43 Maximum DWI gradient std dev = 0.071354067 at pt 42 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.26919 # 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 -2.767151 -1.135864 -0.431788 2 6 0 -1.611104 -1.552124 0.145601 3 6 0 -0.633466 -0.602290 0.658371 4 6 0 -0.931356 0.809662 0.525497 5 6 0 -2.172523 1.197563 -0.123361 6 6 0 -3.057601 0.271139 -0.572911 7 1 0 0.855512 -2.088125 1.119441 8 1 0 -3.504609 -1.847614 -0.803628 9 1 0 -1.383768 -2.611335 0.257082 10 6 0 0.605529 -1.034614 1.096239 11 6 0 0.029067 1.755703 0.838052 12 1 0 -2.370434 2.264857 -0.227719 13 1 0 -3.994411 0.556538 -1.045830 14 1 0 0.814826 1.591182 1.568563 15 1 0 -0.075663 2.792237 0.535902 16 1 0 1.193219 -0.474544 1.817450 17 8 0 1.386514 1.195079 -0.510766 18 16 0 1.924850 -0.171644 -0.573968 19 8 0 3.205784 -0.645336 -0.147189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357607 0.000000 3 C 2.454743 1.456329 0.000000 4 C 2.841057 2.486847 1.449138 0.000000 5 C 2.427672 2.819275 2.493847 1.453265 0.000000 6 C 1.443584 2.435755 2.855760 2.453044 1.357836 7 H 4.054232 2.705523 2.153450 3.455840 4.637812 8 H 1.090273 2.138623 3.454234 3.930561 3.392685 9 H 2.136658 1.089053 2.181799 3.461205 3.908270 10 C 3.704064 2.466778 1.383380 2.467614 3.766645 11 C 4.218114 3.756510 2.455884 1.383870 2.466340 12 H 3.429859 3.909641 3.467383 2.180796 1.090493 13 H 2.178862 3.397958 3.942478 3.451875 2.140359 14 H 4.926333 4.217859 2.781604 2.178972 3.455692 15 H 4.859065 4.624218 3.442232 2.159381 2.715592 16 H 4.602277 3.438094 2.167155 2.798598 4.229765 17 O 4.763661 4.118695 2.945799 2.568055 3.580060 18 S 4.792161 3.863480 2.872124 3.213984 4.343529 19 O 5.999797 4.910234 3.923088 4.436829 5.685335 6 7 8 9 10 6 C 0.000000 7 H 4.872642 0.000000 8 H 2.177650 4.771445 0.000000 9 H 3.435006 2.455969 2.491253 0.000000 10 C 4.231971 1.083011 4.600402 2.673487 0.000000 11 C 3.704357 3.941726 5.307152 4.626516 2.860916 12 H 2.136882 5.583011 4.304699 4.998579 4.636349 13 H 1.087528 5.933329 2.465464 4.306792 5.317864 14 H 4.617805 3.706841 6.009171 4.920869 2.676136 15 H 4.059231 5.002553 5.922856 5.566639 3.927187 16 H 4.933492 1.790225 5.552023 3.693438 1.085911 17 O 4.539569 3.703912 5.767740 4.769993 2.857260 18 S 5.002088 2.772006 5.686883 4.194006 2.296719 19 O 6.344380 3.034760 6.848778 5.009248 2.908432 11 12 13 14 15 11 C 0.000000 12 H 2.674455 0.000000 13 H 4.601671 2.494987 0.000000 14 H 1.085418 3.718380 5.570844 0.000000 15 H 1.084743 2.475322 4.780880 1.817112 0.000000 16 H 2.699718 4.938285 6.014400 2.114793 3.731526 17 O 1.994059 3.916529 5.445032 2.192563 2.405076 18 S 3.049993 4.950342 5.982520 2.988335 3.744123 19 O 4.102099 6.290462 7.354921 3.696282 4.801189 16 17 18 19 16 H 0.000000 17 O 2.871514 0.000000 18 S 2.519109 1.470283 0.000000 19 O 2.817693 2.613247 1.430845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384406 0.6958849 0.5946045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9851820721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= 0.000205 -0.000077 -0.000121 Rot= 1.000000 0.000031 -0.000004 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464354806593E-02 A.U. after 16 cycles NFock= 15 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=1.41D-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=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-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=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318358 0.000586119 0.000061415 2 6 0.000513314 0.000377916 0.000574499 3 6 -0.000802868 0.000662059 -0.001171857 4 6 -0.000318832 -0.001528220 -0.001144225 5 6 0.001004607 -0.000076801 0.000498888 6 6 -0.000019286 -0.000513747 0.000222707 7 1 0.000134384 0.000072457 -0.000245717 8 1 0.000016075 0.000003594 0.000016010 9 1 0.000011833 0.000025516 0.000026081 10 6 0.003888426 0.001430150 -0.004112807 11 6 0.006153988 -0.001623938 -0.004910063 12 1 0.000060122 -0.000016147 0.000024241 13 1 0.000012183 0.000030961 0.000040129 14 1 -0.000297093 0.000064427 0.000184146 15 1 0.000425629 -0.000160529 -0.000502555 16 1 -0.000218973 -0.000199567 0.000137886 17 8 -0.005689360 0.002445311 0.005283239 18 16 -0.004314395 -0.002401816 0.004558876 19 8 -0.000241395 0.000822256 0.000459109 ------------------------------------------------------------------- Cartesian Forces: Max 0.006153988 RMS 0.001968261 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005265 at pt 68 Maximum DWI gradient std dev = 0.038598445 at pt 20 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 0.53832 # 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 -2.767925 -1.134284 -0.431543 2 6 0 -1.609917 -1.550952 0.147186 3 6 0 -0.635246 -0.600466 0.655082 4 6 0 -0.931685 0.805553 0.522252 5 6 0 -2.169868 1.197127 -0.121927 6 6 0 -3.057593 0.269826 -0.572206 7 1 0 0.860353 -2.085183 1.110347 8 1 0 -3.503986 -1.847658 -0.803190 9 1 0 -1.383260 -2.610256 0.258007 10 6 0 0.616656 -1.030026 1.083327 11 6 0 0.047079 1.750214 0.822475 12 1 0 -2.368294 2.264183 -0.226733 13 1 0 -3.993901 0.557705 -1.044490 14 1 0 0.809593 1.591686 1.579458 15 1 0 -0.059697 2.786095 0.516581 16 1 0 1.187455 -0.479332 1.825404 17 8 0 1.373399 1.200674 -0.498515 18 16 0 1.919850 -0.174284 -0.568803 19 8 0 3.205449 -0.643642 -0.146094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359971 0.000000 3 C 2.452353 1.453054 0.000000 4 C 2.836278 2.480683 1.443055 0.000000 5 C 2.426728 2.817429 2.488001 1.449619 0.000000 6 C 1.440562 2.434856 2.851563 2.450373 1.360402 7 H 4.055372 2.704685 2.156031 3.451609 4.634037 8 H 1.090325 2.139800 3.451335 3.925947 3.393332 9 H 2.138053 1.088935 2.180928 3.455647 3.906311 10 C 3.709595 2.470902 1.391106 2.466073 3.765311 11 C 4.221035 3.754910 2.453423 1.393017 2.472379 12 H 3.428007 3.907711 3.462263 2.180006 1.090397 13 H 2.177510 3.398515 3.938334 3.448664 2.141747 14 H 4.926832 4.216825 2.783444 2.183515 3.453632 15 H 4.858272 4.620564 3.437911 2.164011 2.717597 16 H 4.600848 3.433668 2.169462 2.799979 4.227793 17 O 4.754690 4.109568 2.934203 2.551764 3.563225 18 S 4.787033 3.855790 2.864969 3.206515 4.336619 19 O 6.000284 4.908867 3.923607 4.434268 5.681818 6 7 8 9 10 6 C 0.000000 7 H 4.871073 0.000000 8 H 2.176318 4.771321 0.000000 9 H 3.433295 2.456824 2.491019 0.000000 10 C 4.234444 1.083270 4.605123 2.679168 0.000000 11 C 3.711559 3.931228 5.310135 4.623655 2.849947 12 H 2.138210 5.579330 4.304571 4.996540 4.634437 13 H 1.087474 5.932282 2.466579 4.306730 5.320314 14 H 4.618669 3.707022 6.009414 4.920483 2.675210 15 H 4.062566 4.992835 5.922549 5.562309 3.916815 16 H 4.932566 1.788032 5.549004 3.688651 1.086165 17 O 4.528311 3.694389 5.759691 4.763893 2.837412 18 S 4.997218 2.755652 5.680944 4.186659 2.271595 19 O 6.343634 3.025915 6.848208 5.008704 2.891819 11 12 13 14 15 11 C 0.000000 12 H 2.683101 0.000000 13 H 4.608379 2.494673 0.000000 14 H 1.086086 3.716658 5.570258 0.000000 15 H 1.085367 2.480832 4.783370 1.819886 0.000000 16 H 2.697628 4.937762 6.013168 2.119525 3.732481 17 O 1.950931 3.899382 5.433177 2.188319 2.365955 18 S 3.024338 4.944827 5.977838 2.994387 3.722971 19 O 4.079703 6.287174 7.353978 3.703290 4.781571 16 17 18 19 16 H 0.000000 17 O 2.873603 0.000000 18 S 2.522238 1.481236 0.000000 19 O 2.825969 2.623378 1.432391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507755 0.6981034 0.5957334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2734945196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= 0.000143 -0.000069 -0.000059 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610456980155E-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=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-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=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-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=8.72D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591498 0.001038358 0.000069541 2 6 0.000863339 0.000708867 0.001040306 3 6 -0.001424731 0.001083237 -0.002069873 4 6 -0.000579390 -0.002604741 -0.002014318 5 6 0.001679728 -0.000181658 0.000980948 6 6 -0.000062702 -0.000962598 0.000376729 7 1 0.000221567 0.000136309 -0.000413712 8 1 0.000035653 0.000000454 0.000016146 9 1 0.000025098 0.000049238 0.000039391 10 6 0.006854947 0.002701257 -0.007310270 11 6 0.011133357 -0.003101394 -0.009036315 12 1 0.000103021 -0.000032918 0.000044900 13 1 0.000024838 0.000056050 0.000055711 14 1 -0.000465766 0.000104569 0.000413975 15 1 0.000732716 -0.000277685 -0.000868428 16 1 -0.000384965 -0.000323649 0.000333058 17 8 -0.010448194 0.004918730 0.009595409 18 16 -0.007483159 -0.004551267 0.007886207 19 8 -0.000233859 0.001238840 0.000860595 ------------------------------------------------------------------- Cartesian Forces: Max 0.011133357 RMS 0.003552443 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005500 at pt 68 Maximum DWI gradient std dev = 0.016229814 at pt 11 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.80751 # 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 -2.768875 -1.132579 -0.431425 2 6 0 -1.608609 -1.549761 0.148888 3 6 0 -0.637529 -0.598681 0.651677 4 6 0 -0.932546 0.801289 0.518943 5 6 0 -2.167225 1.196758 -0.120261 6 6 0 -3.057694 0.268235 -0.571578 7 1 0 0.864514 -2.082429 1.102446 8 1 0 -3.503255 -1.847776 -0.802998 9 1 0 -1.382739 -2.609218 0.258711 10 6 0 0.627899 -1.025450 1.071022 11 6 0 0.065546 1.744876 0.806999 12 1 0 -2.366319 2.263503 -0.225855 13 1 0 -3.993315 0.558831 -1.043498 14 1 0 0.803042 1.593193 1.590753 15 1 0 -0.045432 2.780592 0.499453 16 1 0 1.180655 -0.484723 1.834209 17 8 0 1.360143 1.207186 -0.486409 18 16 0 1.915211 -0.177216 -0.563945 19 8 0 3.205311 -0.642233 -0.144983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362726 0.000000 3 C 2.449652 1.449257 0.000000 4 C 2.831105 2.474154 1.436861 0.000000 5 C 2.425824 2.815646 2.481826 1.445480 0.000000 6 C 1.437129 2.433933 2.846945 2.447374 1.363370 7 H 4.056661 2.703580 2.158897 3.447569 4.630284 8 H 1.090360 2.141164 3.447999 3.920920 3.394156 9 H 2.139656 1.088820 2.179913 3.449921 3.904420 10 C 3.715764 2.475319 1.399747 2.465108 3.764318 11 C 4.224617 3.753737 2.451673 1.403396 2.479015 12 H 3.426030 3.905833 3.457003 2.179105 1.090290 13 H 2.175949 3.399230 3.933796 3.445042 2.143344 14 H 4.927234 4.215827 2.785932 2.188185 3.450684 15 H 4.857632 4.617182 3.434128 2.169099 2.719298 16 H 4.599088 3.428499 2.171903 2.801673 4.225593 17 O 4.746189 4.100956 2.923540 2.536120 3.546336 18 S 4.782358 3.848288 2.858646 3.199975 4.330237 19 O 6.001116 4.907525 3.924791 4.432428 5.678614 6 7 8 9 10 6 C 0.000000 7 H 4.869466 0.000000 8 H 2.174760 4.771078 0.000000 9 H 3.431413 2.457547 2.490705 0.000000 10 C 4.237376 1.083595 4.610272 2.685300 0.000000 11 C 3.719620 3.920957 5.313716 4.621286 2.839129 12 H 2.139770 5.575822 4.304454 4.994561 4.632973 13 H 1.087447 5.931259 2.467742 4.306669 5.323229 14 H 4.619142 3.708425 6.009534 4.920593 2.675460 15 H 4.066050 4.984031 5.922390 5.558453 3.907175 16 H 4.931365 1.785521 5.545429 3.683295 1.086452 17 O 4.517318 3.686688 5.752013 4.758523 2.818942 18 S 4.992822 2.740559 5.675182 4.179459 2.247174 19 O 6.343199 3.018207 6.847713 5.008213 2.875513 11 12 13 14 15 11 C 0.000000 12 H 2.692532 0.000000 13 H 4.615777 2.494306 0.000000 14 H 1.086820 3.714058 5.569042 0.000000 15 H 1.086097 2.485955 4.785677 1.822294 0.000000 16 H 2.696246 4.937371 6.011670 2.125935 3.734587 17 O 1.907353 3.882037 5.421275 2.184940 2.328770 18 S 2.999197 4.939931 5.973477 3.002331 3.704532 19 O 4.057423 6.284338 7.353238 3.712251 4.764279 16 17 18 19 16 H 0.000000 17 O 2.877506 0.000000 18 S 2.526911 1.493546 0.000000 19 O 2.835709 2.634686 1.433921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623231 0.7001736 0.5967470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5379537758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= 0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000017 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.851996184753E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-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=9.01D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-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=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000996133 0.001632714 0.000043259 2 6 0.001323179 0.001102222 0.001652794 3 6 -0.002307820 0.001480466 -0.003214373 4 6 -0.001053032 -0.003863412 -0.003119794 5 6 0.002479449 -0.000269563 0.001655320 6 6 -0.000151525 -0.001613190 0.000546961 7 1 0.000306873 0.000203634 -0.000582789 8 1 0.000063278 -0.000006417 0.000008802 9 1 0.000040284 0.000075461 0.000046770 10 6 0.010457690 0.004220545 -0.010956497 11 6 0.017354664 -0.004865640 -0.014067500 12 1 0.000150421 -0.000052995 0.000063778 13 1 0.000044265 0.000086273 0.000062517 14 1 -0.000708326 0.000194528 0.000707388 15 1 0.001037803 -0.000401137 -0.001223617 16 1 -0.000615071 -0.000493410 0.000601399 17 8 -0.016338863 0.008540124 0.014789449 18 16 -0.010982471 -0.007588118 0.011615497 19 8 -0.000104666 0.001617915 0.001370639 ------------------------------------------------------------------- Cartesian Forces: Max 0.017354664 RMS 0.005487412 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003985 at pt 69 Maximum DWI gradient std dev = 0.008379445 at pt 15 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.07672 # 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 -2.769970 -1.130797 -0.431391 2 6 0 -1.607212 -1.548579 0.150683 3 6 0 -0.640081 -0.597104 0.648175 4 6 0 -0.933738 0.797106 0.515548 5 6 0 -2.164610 1.196468 -0.118416 6 6 0 -3.057874 0.266443 -0.570992 7 1 0 0.868288 -2.079837 1.095241 8 1 0 -3.502439 -1.847952 -0.802984 9 1 0 -1.382242 -2.608254 0.259231 10 6 0 0.639131 -1.020918 1.059239 11 6 0 0.084321 1.739609 0.791575 12 1 0 -2.364472 2.262841 -0.225081 13 1 0 -3.992664 0.559939 -1.042787 14 1 0 0.795454 1.595560 1.601847 15 1 0 -0.032556 2.775607 0.484189 16 1 0 1.173172 -0.490537 1.843298 17 8 0 1.346792 1.214465 -0.474388 18 16 0 1.910830 -0.180399 -0.559316 19 8 0 3.205324 -0.641013 -0.143850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365781 0.000000 3 C 2.446777 1.445042 0.000000 4 C 2.825819 2.467576 1.430959 0.000000 5 C 2.424990 2.813963 2.475631 1.440988 0.000000 6 C 1.433407 2.433010 2.842148 2.444203 1.366636 7 H 4.058104 2.702319 2.161838 3.443856 4.626619 8 H 1.090368 2.142660 3.444354 3.915748 3.395131 9 H 2.141408 1.088718 2.178717 3.444319 3.902643 10 C 3.722368 2.479911 1.408892 2.464697 3.763593 11 C 4.228694 3.752893 2.450622 1.414548 2.486116 12 H 3.424000 3.904045 3.451867 2.178052 1.090172 13 H 2.174252 3.400088 3.929111 3.441175 2.145091 14 H 4.927406 4.214770 2.788911 2.192642 3.446818 15 H 4.857130 4.614038 3.430911 2.174299 2.720747 16 H 4.597012 3.422709 2.174296 2.803572 4.223162 17 O 4.738126 4.092831 2.913691 2.520908 3.529445 18 S 4.778024 3.840916 2.852863 3.194122 4.324276 19 O 6.002225 4.906213 3.926368 4.431120 5.675665 6 7 8 9 10 6 C 0.000000 7 H 4.867866 0.000000 8 H 2.173045 4.770774 0.000000 9 H 3.429416 2.458256 2.490300 0.000000 10 C 4.240614 1.084029 4.615676 2.691765 0.000000 11 C 3.728297 3.910880 5.317712 4.619319 2.828421 12 H 2.141511 5.572508 4.304366 4.992685 4.631866 13 H 1.087457 5.930298 2.468960 4.306623 5.326458 14 H 4.619082 3.710862 6.009398 4.921080 2.676717 15 H 4.069627 4.975966 5.922347 5.555017 3.898134 16 H 4.929865 1.782812 5.541365 3.677518 1.086854 17 O 4.506569 3.680371 5.744686 4.753841 2.801738 18 S 4.988770 2.726228 5.669532 4.172388 2.223378 19 O 6.342994 3.011195 6.847280 5.007821 2.859562 11 12 13 14 15 11 C 0.000000 12 H 2.702582 0.000000 13 H 4.623668 2.493898 0.000000 14 H 1.087658 3.710534 5.567106 0.000000 15 H 1.086940 2.490748 4.787828 1.824081 0.000000 16 H 2.695416 4.937024 6.009896 2.133722 3.737466 17 O 1.863404 3.864548 5.409369 2.181733 2.293171 18 S 2.974470 4.935519 5.969345 3.011431 3.688309 19 O 4.035225 6.281846 7.352646 3.722525 4.748851 16 17 18 19 16 H 0.000000 17 O 2.882506 0.000000 18 S 2.532366 1.506983 0.000000 19 O 2.846232 2.646922 1.435441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731831 0.7021316 0.5976632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7850536996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120222055547E-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=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001483291 0.002270941 0.000005832 2 6 0.001828657 0.001482173 0.002334988 3 6 -0.003211471 0.001655080 -0.004485159 4 6 -0.001580045 -0.004978089 -0.004377052 5 6 0.003293164 -0.000305829 0.002436635 6 6 -0.000269061 -0.002359473 0.000735162 7 1 0.000398488 0.000268705 -0.000759305 8 1 0.000094777 -0.000016703 -0.000003408 9 1 0.000051781 0.000097585 0.000047934 10 6 0.014192117 0.005780251 -0.014611481 11 6 0.024044043 -0.006766660 -0.019453373 12 1 0.000196170 -0.000071539 0.000079004 13 1 0.000068858 0.000119286 0.000061248 14 1 -0.000991306 0.000325100 0.000980473 15 1 0.001309189 -0.000513018 -0.001525400 16 1 -0.000867342 -0.000682401 0.000868050 17 8 -0.022635436 0.012880071 0.020320458 18 16 -0.014528539 -0.011169825 0.015412155 19 8 0.000089247 0.001984344 0.001933239 ------------------------------------------------------------------- Cartesian Forces: Max 0.024044043 RMS 0.007554646 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001686 at pt 25 Maximum DWI gradient std dev = 0.005517201 at pt 12 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.34595 # 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 -2.771167 -1.128996 -0.431392 2 6 0 -1.605777 -1.547436 0.152536 3 6 0 -0.642638 -0.595873 0.644597 4 6 0 -0.935021 0.793226 0.512048 5 6 0 -2.162050 1.196254 -0.116445 6 6 0 -3.058103 0.264541 -0.570410 7 1 0 0.871976 -2.077353 1.088245 8 1 0 -3.501562 -1.848178 -0.803082 9 1 0 -1.381807 -2.607386 0.259616 10 6 0 0.650233 -1.016432 1.047838 11 6 0 0.103258 1.734293 0.776118 12 1 0 -2.362720 2.262218 -0.224385 13 1 0 -3.991956 0.561055 -1.042280 14 1 0 0.787150 1.598611 1.612194 15 1 0 -0.020731 2.770987 0.470407 16 1 0 1.165376 -0.496577 1.852127 17 8 0 1.333386 1.222354 -0.462373 18 16 0 1.906586 -0.183789 -0.554818 19 8 0 3.205429 -0.639884 -0.142692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369014 0.000000 3 C 2.443891 1.440567 0.000000 4 C 2.820717 2.461272 1.425711 0.000000 5 C 2.424253 2.812406 2.469720 1.436327 0.000000 6 C 1.429547 2.432112 2.837433 2.441044 1.370067 7 H 4.059700 2.701041 2.164640 3.440562 4.623105 8 H 1.090345 2.144214 3.440565 3.910717 3.396223 9 H 2.143233 1.088632 2.177330 3.439113 3.901010 10 C 3.729178 2.484575 1.418094 2.464744 3.763040 11 C 4.233064 3.752253 2.450170 1.425961 2.493547 12 H 3.421990 3.902371 3.447099 2.176831 1.090045 13 H 2.172507 3.401055 3.924534 3.437250 2.146906 14 H 4.927241 4.213587 2.792186 2.196552 3.442073 15 H 4.856749 4.611095 3.428244 2.179266 2.722027 16 H 4.594647 3.416460 2.176443 2.805544 4.220512 17 O 4.730450 4.085159 2.904479 2.505857 3.512609 18 S 4.773890 3.833611 2.847271 3.188651 4.318621 19 O 6.003521 4.904947 3.928025 4.430103 5.672911 6 7 8 9 10 6 C 0.000000 7 H 4.866326 0.000000 8 H 2.171261 4.770479 0.000000 9 H 3.427372 2.459085 2.489796 0.000000 10 C 4.243981 1.084600 4.621159 2.698447 0.000000 11 C 3.737314 3.900898 5.321908 4.617615 2.817712 12 H 2.143362 5.569392 4.304324 4.990940 4.630981 13 H 1.087503 5.929433 2.470244 4.306603 5.329820 14 H 4.618384 3.714086 6.008907 4.921814 2.678749 15 H 4.073230 4.968406 5.922385 5.551924 3.889494 16 H 4.928059 1.780015 5.536901 3.671477 1.087429 17 O 4.496026 3.674967 5.737680 4.749783 2.785605 18 S 4.984915 2.712132 5.663911 4.165411 2.200051 19 O 6.342929 3.004418 6.846883 5.007559 2.843972 11 12 13 14 15 11 C 0.000000 12 H 2.713072 0.000000 13 H 4.631829 2.493455 0.000000 14 H 1.088641 3.706087 5.564406 0.000000 15 H 1.087919 2.495295 4.789849 1.825052 0.000000 16 H 2.694935 4.936630 6.007850 2.142531 3.740719 17 O 1.819109 3.846967 5.397488 2.178020 2.258756 18 S 2.949987 4.931441 5.965334 3.020932 3.673737 19 O 4.013028 6.279582 7.352133 3.733438 4.734769 16 17 18 19 16 H 0.000000 17 O 2.887882 0.000000 18 S 2.537836 1.521296 0.000000 19 O 2.856861 2.659825 1.436963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835192 0.7040215 0.5985062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0227410079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165970472370E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001954427 0.002807317 -0.000001277 2 6 0.002264890 0.001761385 0.002964113 3 6 -0.003787190 0.001472964 -0.005699947 4 6 -0.001885550 -0.005606959 -0.005634109 5 6 0.003968906 -0.000281973 0.003185474 6 6 -0.000381780 -0.003021194 0.000945869 7 1 0.000503414 0.000327803 -0.000947888 8 1 0.000124008 -0.000029069 -0.000015784 9 1 0.000054233 0.000109949 0.000045496 10 6 0.017416580 0.007163045 -0.017832386 11 6 0.030122883 -0.008639926 -0.024479370 12 1 0.000233785 -0.000083792 0.000091165 13 1 0.000095255 0.000151673 0.000055941 14 1 -0.001256846 0.000468481 0.001144219 15 1 0.001518774 -0.000601344 -0.001742249 16 1 -0.001083472 -0.000852349 0.001050267 17 8 -0.028361089 0.017208727 0.025463336 18 16 -0.017854726 -0.014733306 0.018933246 19 8 0.000262352 0.002378568 0.002473882 ------------------------------------------------------------------- Cartesian Forces: Max 0.030122883 RMS 0.009461634 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004944 at pt 27 Maximum DWI gradient std dev = 0.004460426 at pt 25 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.61520 # 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 -2.772421 -1.127232 -0.431383 2 6 0 -1.604354 -1.546362 0.154415 3 6 0 -0.644971 -0.595059 0.640948 4 6 0 -0.936176 0.789797 0.508423 5 6 0 -2.159575 1.196110 -0.114398 6 6 0 -3.058353 0.262621 -0.569796 7 1 0 0.875831 -2.074913 1.081065 8 1 0 -3.500649 -1.848446 -0.803235 9 1 0 -1.381466 -2.606627 0.259917 10 6 0 0.661124 -1.011978 1.036661 11 6 0 0.122226 1.728825 0.760555 12 1 0 -2.361039 2.261646 -0.223727 13 1 0 -3.991198 0.562199 -1.041899 14 1 0 0.778454 1.602161 1.621363 15 1 0 -0.009689 2.766612 0.457776 16 1 0 1.157585 -0.502684 1.860262 17 8 0 1.319973 1.230704 -0.450302 18 16 0 1.902363 -0.187351 -0.550350 19 8 0 3.205570 -0.638756 -0.141507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372301 0.000000 3 C 2.441136 1.436004 0.000000 4 C 2.816031 2.455488 1.421333 0.000000 5 C 2.423629 2.810993 2.464317 1.431679 0.000000 6 C 1.425695 2.431258 2.833007 2.438055 1.373533 7 H 4.061445 2.699882 2.167143 3.437710 4.619785 8 H 1.090293 2.145760 3.436792 3.906059 3.397395 9 H 2.145054 1.088564 2.175779 3.434491 3.899535 10 C 3.735996 2.489240 1.426988 2.465115 3.762570 11 C 4.237542 3.751711 2.450170 1.437205 2.501189 12 H 3.420066 3.900831 3.442864 2.175458 1.089911 13 H 2.170789 3.402091 3.920262 3.433433 2.148707 14 H 4.926669 4.212233 2.795555 2.199665 3.436533 15 H 4.856471 4.608332 3.426071 2.183745 2.723210 16 H 4.592019 3.409910 2.178180 2.807455 4.217669 17 O 4.723125 4.077925 2.895729 2.490735 3.495895 18 S 4.769814 3.826312 2.841536 3.183256 4.313161 19 O 6.004915 4.903742 3.929480 4.429134 5.670296 6 7 8 9 10 6 C 0.000000 7 H 4.864896 0.000000 8 H 2.169498 4.770268 0.000000 9 H 3.425340 2.460161 2.489190 0.000000 10 C 4.247331 1.085312 4.626581 2.705256 0.000000 11 C 3.746422 3.890896 5.326118 4.616045 2.806893 12 H 2.145253 5.566467 4.304345 4.989344 4.630190 13 H 1.087579 5.928685 2.471599 4.306609 5.333155 14 H 4.616994 3.717833 6.008002 4.922671 2.681299 15 H 4.076792 4.961149 5.922475 5.549109 3.881087 16 H 4.925952 1.777200 5.532128 3.665305 1.088197 17 O 4.485667 3.670076 5.730979 4.746293 2.770337 18 S 4.981120 2.697809 5.658244 4.158481 2.176991 19 O 6.342921 2.997485 6.846503 5.007450 2.828707 11 12 13 14 15 11 C 0.000000 12 H 2.723842 0.000000 13 H 4.640056 2.492979 0.000000 14 H 1.089802 3.700769 5.560941 0.000000 15 H 1.089072 2.499657 4.791751 1.825116 0.000000 16 H 2.694616 4.936116 6.005537 2.152019 3.744033 17 O 1.774513 3.829364 5.385669 2.173251 2.225223 18 S 2.925592 4.927562 5.961334 3.030159 3.660349 19 O 3.990760 6.277438 7.351630 3.744371 4.721606 16 17 18 19 16 H 0.000000 17 O 2.893045 0.000000 18 S 2.542671 1.536252 0.000000 19 O 2.867026 2.673147 1.438495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935085 0.7058847 0.5993002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2584895774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220780151776E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-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=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-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=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002318268 0.003132585 0.000056888 2 6 0.002538133 0.001881420 0.003435732 3 6 -0.003811646 0.000962352 -0.006718839 4 6 -0.001770094 -0.005620851 -0.006751499 5 6 0.004400544 -0.000210647 0.003779932 6 6 -0.000459702 -0.003449045 0.001180752 7 1 0.000621327 0.000377636 -0.001143139 8 1 0.000145599 -0.000041416 -0.000023528 9 1 0.000045102 0.000109999 0.000043658 10 6 0.019685854 0.008215135 -0.020339047 11 6 0.034681491 -0.010299513 -0.028512154 12 1 0.000259000 -0.000087469 0.000102676 13 1 0.000119516 0.000180178 0.000051870 14 1 -0.001451458 0.000593970 0.001152656 15 1 0.001646984 -0.000658816 -0.001859689 16 1 -0.001218470 -0.000973707 0.001101519 17 8 -0.032673490 0.020838394 0.029566754 18 16 -0.020775941 -0.017784203 0.021944272 19 8 0.000335518 0.002833999 0.002931186 ------------------------------------------------------------------- Cartesian Forces: Max 0.034681491 RMS 0.010965538 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006887 at pt 28 Maximum DWI gradient std dev = 0.003720782 at pt 25 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.88445 # 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 -2.773697 -1.125546 -0.431326 2 6 0 -1.602983 -1.545380 0.156293 3 6 0 -0.646919 -0.594667 0.637213 4 6 0 -0.937030 0.786876 0.504647 5 6 0 -2.157201 1.196027 -0.112307 6 6 0 -3.058605 0.260751 -0.569118 7 1 0 0.880043 -2.072463 1.073420 8 1 0 -3.499726 -1.848750 -0.803395 9 1 0 -1.381251 -2.605988 0.260189 10 6 0 0.671779 -1.007539 1.025554 11 6 0 0.141099 1.723150 0.744858 12 1 0 -2.359415 2.261135 -0.223060 13 1 0 -3.990393 0.563384 -1.041573 14 1 0 0.769647 1.606045 1.629071 15 1 0 0.000724 2.762416 0.446060 16 1 0 1.150042 -0.508749 1.867401 17 8 0 1.306627 1.239399 -0.438153 18 16 0 1.898055 -0.191067 -0.545816 19 8 0 3.205697 -0.637552 -0.140288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375547 0.000000 3 C 2.438605 1.431502 0.000000 4 C 2.811895 2.450360 1.417885 0.000000 5 C 2.423127 2.809737 2.459536 1.427184 0.000000 6 C 1.421963 2.430467 2.828993 2.435336 1.376934 7 H 4.063340 2.698955 2.169279 3.435269 4.616690 8 H 1.090218 2.147247 3.433159 3.901911 3.398624 9 H 2.146813 1.088507 2.174122 3.430542 3.898227 10 C 3.742690 2.493879 1.435352 2.465670 3.762121 11 C 4.241994 3.751202 2.450476 1.447988 2.508938 12 H 3.418277 3.899443 3.439232 2.173978 1.089776 13 H 2.169155 3.403159 3.916404 3.429835 2.150434 14 H 4.925659 4.210692 2.798852 2.201843 3.430299 15 H 4.856281 4.605752 3.424322 2.187595 2.724332 16 H 4.589152 3.403181 2.179407 2.809200 4.214660 17 O 4.716148 4.071141 2.887308 2.475407 3.479390 18 S 4.765672 3.818952 2.835374 3.177665 4.307791 19 O 6.006330 4.902603 3.930521 4.427993 5.667757 6 7 8 9 10 6 C 0.000000 7 H 4.863617 0.000000 8 H 2.167825 4.770206 0.000000 9 H 3.423370 2.461595 2.488485 0.000000 10 C 4.250565 1.086153 4.631862 2.712150 0.000000 11 C 3.755429 3.880807 5.330212 4.614530 2.795902 12 H 2.147128 5.563724 4.304445 4.987908 4.629406 13 H 1.087671 5.928071 2.473029 4.306637 5.336352 14 H 4.614907 3.721875 6.006667 4.923558 2.684144 15 H 4.080246 4.954072 5.922595 5.546545 3.872813 16 H 4.923562 1.774403 5.527123 3.659097 1.089143 17 O 4.475506 3.665413 5.724604 4.743350 2.755757 18 S 4.977265 2.682895 5.652460 4.151547 2.153969 19 O 6.342896 2.990104 6.846123 5.007516 2.813684 11 12 13 14 15 11 C 0.000000 12 H 2.734751 0.000000 13 H 4.648184 2.492471 0.000000 14 H 1.091155 3.694666 5.556749 0.000000 15 H 1.090440 2.503849 4.793517 1.824267 0.000000 16 H 2.694335 4.935440 6.002971 2.161910 3.747220 17 O 1.729735 3.811833 5.373967 2.167069 2.192440 18 S 2.901200 4.923771 5.957247 3.038594 3.647841 19 O 3.968395 6.275326 7.351072 3.754823 4.709080 16 17 18 19 16 H 0.000000 17 O 2.897605 0.000000 18 S 2.546382 1.551648 0.000000 19 O 2.876304 2.686659 1.440045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033053 0.7077553 0.6000654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4981613398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281959368155E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-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=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-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 -0.002527898 0.003214321 0.000194628 2 6 0.002617695 0.001830128 0.003701523 3 6 -0.003275371 0.000274055 -0.007493321 4 6 -0.001206415 -0.005128439 -0.007652364 5 6 0.004566154 -0.000113266 0.004158849 6 6 -0.000488128 -0.003583566 0.001436603 7 1 0.000744205 0.000414533 -0.001330972 8 1 0.000156298 -0.000051569 -0.000023359 9 1 0.000025060 0.000098427 0.000046228 10 6 0.020874404 0.008866735 -0.022044549 11 6 0.037212659 -0.011541590 -0.031121443 12 1 0.000270536 -0.000083058 0.000116298 13 1 0.000138519 0.000202507 0.000053381 14 1 -0.001545720 0.000680267 0.001015788 15 1 0.001683550 -0.000680149 -0.001878109 16 1 -0.001255455 -0.001035485 0.001022705 17 8 -0.035060396 0.023335356 0.032187245 18 16 -0.023194014 -0.020061630 0.024334687 19 8 0.000264316 0.003362423 0.003276181 ------------------------------------------------------------------- Cartesian Forces: Max 0.037212659 RMS 0.011932333 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007634 at pt 19 Maximum DWI gradient std dev = 0.003119981 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.15369 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.774974 -1.123963 -0.431184 2 6 0 -1.601686 -1.544511 0.158158 3 6 0 -0.648378 -0.594660 0.633341 4 6 0 -0.937462 0.784448 0.500674 5 6 0 -2.154925 1.195999 -0.110190 6 6 0 -3.058845 0.258981 -0.568342 7 1 0 0.884760 -2.069966 1.065100 8 1 0 -3.498817 -1.849083 -0.803515 9 1 0 -1.381188 -2.605480 0.260483 10 6 0 0.682231 -1.003096 1.014353 11 6 0 0.159746 1.717274 0.729054 12 1 0 -2.357838 2.260692 -0.222332 13 1 0 -3.989543 0.564622 -1.041234 14 1 0 0.760952 1.610131 1.635176 15 1 0 0.010559 2.758392 0.435109 16 1 0 1.142918 -0.514723 1.873361 17 8 0 1.293451 1.248347 -0.425947 18 16 0 1.893564 -0.194943 -0.541126 19 8 0 3.205762 -0.636199 -0.139023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378691 0.000000 3 C 2.436347 1.427170 0.000000 4 C 2.808351 2.445927 1.415312 0.000000 5 C 2.422751 2.808644 2.455398 1.422935 0.000000 6 C 1.418425 2.429753 2.825438 2.432936 1.380210 7 H 4.065395 2.698344 2.171049 3.433183 4.613840 8 H 1.090128 2.148647 3.429743 3.898325 3.399893 9 H 2.148473 1.088460 2.172425 3.427272 3.897090 10 C 3.749193 2.498495 1.443091 2.466290 3.761658 11 C 4.246335 3.750708 2.450972 1.458146 2.516696 12 H 3.416651 3.898218 3.436199 2.172442 1.089642 13 H 2.167639 3.404239 3.912994 3.426514 2.152047 14 H 4.924214 4.208968 2.801961 2.203057 3.423470 15 H 4.856164 4.603369 3.422930 2.190776 2.725388 16 H 4.586063 3.396357 2.180087 2.810710 4.211509 17 O 4.709561 4.064856 2.879143 2.459839 3.463198 18 S 4.761345 3.811444 2.828535 3.171634 4.302404 19 O 6.007701 4.901521 3.930988 4.426483 5.665222 6 7 8 9 10 6 C 0.000000 7 H 4.862525 0.000000 8 H 2.166291 4.770352 0.000000 9 H 3.421494 2.463473 2.487686 0.000000 10 C 4.253635 1.087108 4.636971 2.719126 0.000000 11 C 3.764198 3.870628 5.334113 4.613051 2.784745 12 H 2.148948 5.561162 4.304632 4.986640 4.628577 13 H 1.087769 5.927607 2.474529 4.306684 5.339349 14 H 4.612153 3.726047 6.004916 4.924420 2.687113 15 H 4.083529 4.947136 5.922730 5.544237 3.864642 16 H 4.920909 1.771642 5.521946 3.652910 1.090246 17 O 4.465603 3.660799 5.718607 4.740977 2.741724 18 S 4.973242 2.667088 5.646486 4.144546 2.130716 19 O 6.342788 2.982055 6.845730 5.007772 2.798767 11 12 13 14 15 11 C 0.000000 12 H 2.745664 0.000000 13 H 4.656084 2.491929 0.000000 14 H 1.092697 3.687875 5.551888 0.000000 15 H 1.092056 2.507836 4.795104 1.822568 0.000000 16 H 2.694044 4.934587 6.000167 2.172011 3.750211 17 O 1.684995 3.794498 5.362470 2.159322 2.160432 18 S 2.876813 4.919979 5.952981 3.045881 3.636060 19 O 3.945961 6.273162 7.350399 3.764422 4.697041 16 17 18 19 16 H 0.000000 17 O 2.901360 0.000000 18 S 2.548622 1.567319 0.000000 19 O 2.884401 2.700142 1.441616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130346 0.7096616 0.6008179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7459563517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346363633068E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-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=3.89D-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=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002578197 0.003079622 0.000408770 2 6 0.002526337 0.001630589 0.003762063 3 6 -0.002311135 -0.000422221 -0.008044331 4 6 -0.000303054 -0.004348782 -0.008316150 5 6 0.004504334 -0.000010420 0.004315250 6 6 -0.000466066 -0.003441976 0.001706637 7 1 0.000859546 0.000435115 -0.001494711 8 1 0.000154963 -0.000057721 -0.000013511 9 1 -0.000003034 0.000077941 0.000055738 10 6 0.021077186 0.009107400 -0.022979674 11 6 0.037539587 -0.012162996 -0.032050077 12 1 0.000269272 -0.000072636 0.000134205 13 1 0.000150332 0.000217384 0.000063164 14 1 -0.001535884 0.000718775 0.000780113 15 1 0.001626045 -0.000661006 -0.001805923 16 1 -0.001200927 -0.001042030 0.000843979 17 8 -0.035289885 0.024512410 0.033064160 18 16 -0.025060510 -0.021515690 0.026060599 19 8 0.000041089 0.003956242 0.003509698 ------------------------------------------------------------------- Cartesian Forces: Max 0.037539587 RMS 0.012315577 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007774 at pt 29 Maximum DWI gradient std dev = 0.002780294 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.42294 # 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 -2.776238 -1.122492 -0.430918 2 6 0 -1.600470 -1.543769 0.160004 3 6 0 -0.649277 -0.594985 0.629245 4 6 0 -0.937387 0.782451 0.496432 5 6 0 -2.152728 1.196019 -0.108048 6 6 0 -3.059062 0.257342 -0.567431 7 1 0 0.890105 -2.067403 1.055912 8 1 0 -3.497949 -1.849434 -0.803544 9 1 0 -1.381303 -2.605110 0.260857 10 6 0 0.692567 -0.998630 1.002865 11 6 0 0.178014 1.711269 0.713230 12 1 0 -2.356299 2.260319 -0.221481 13 1 0 -3.988652 0.565927 -1.040812 14 1 0 0.752526 1.614323 1.639660 15 1 0 0.019788 2.754579 0.424839 16 1 0 1.136330 -0.520612 1.878032 17 8 0 1.280598 1.257483 -0.413755 18 16 0 1.888777 -0.199017 -0.536178 19 8 0 3.205717 -0.634614 -0.137689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381700 0.000000 3 C 2.434373 1.423076 0.000000 4 C 2.805381 2.442164 1.413499 0.000000 5 C 2.422499 2.807719 2.451870 1.418974 0.000000 6 C 1.415120 2.429126 2.822332 2.430853 1.383325 7 H 4.067627 2.698111 2.172499 3.431386 4.611243 8 H 1.090029 2.149950 3.426582 3.895285 3.401195 9 H 2.150013 1.088416 2.170754 3.424636 3.896123 10 C 3.755488 2.503120 1.450195 2.466876 3.761159 11 C 4.250515 3.750245 2.451586 1.467591 2.524349 12 H 3.415205 3.897166 3.433719 2.170899 1.089515 13 H 2.166258 3.405318 3.910017 3.423480 2.153528 14 H 4.922360 4.207080 2.804823 2.203358 3.416133 15 H 4.856105 4.601215 3.421844 2.193308 2.726335 16 H 4.582761 3.389476 2.180228 2.811956 4.208235 17 O 4.703456 4.059159 2.871220 2.444085 3.447457 18 S 4.756706 3.803666 2.820766 3.164928 4.296881 19 O 6.008977 4.900471 3.930743 4.424421 5.662599 6 7 8 9 10 6 C 0.000000 7 H 4.861645 0.000000 8 H 2.164920 4.770756 0.000000 9 H 3.419733 2.465874 2.486803 0.000000 10 C 4.256526 1.088168 4.641919 2.726223 0.000000 11 C 3.772619 3.860423 5.337782 4.611642 2.773483 12 H 2.150692 5.558781 4.304909 4.985546 4.627673 13 H 1.087866 5.927304 2.476096 4.306749 5.342122 14 H 4.608780 3.730253 6.002783 4.925235 2.690097 15 H 4.086576 4.940366 5.922866 5.542221 3.856595 16 H 4.918009 1.768918 5.516627 3.646760 1.091487 17 O 4.456068 3.656128 5.713089 4.739245 2.728120 18 S 4.968939 2.650087 5.640230 4.137387 2.106882 19 O 6.342533 2.973151 6.845312 5.008238 2.783756 11 12 13 14 15 11 C 0.000000 12 H 2.756425 0.000000 13 H 4.663644 2.491354 0.000000 14 H 1.094411 3.680483 5.546425 0.000000 15 H 1.093938 2.511535 4.796449 1.820133 0.000000 16 H 2.693776 4.933558 5.997137 2.182218 3.753041 17 O 1.640643 3.777521 5.351303 2.150048 2.129361 18 S 2.852530 4.916100 5.948442 3.051809 3.624970 19 O 3.923547 6.270860 7.349549 3.772908 4.685426 16 17 18 19 16 H 0.000000 17 O 2.904260 0.000000 18 S 2.549119 1.583118 0.000000 19 O 2.891106 2.713361 1.443215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1227989 0.7116300 0.6015710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0047457388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410758492019E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.61D-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 -0.002485992 0.002781210 0.000688233 2 6 0.002310939 0.001321854 0.003641445 3 6 -0.001092402 -0.001002189 -0.008420278 4 6 0.000774429 -0.003493520 -0.008748070 5 6 0.004272952 0.000081081 0.004268764 6 6 -0.000399679 -0.003079309 0.001982441 7 1 0.000953892 0.000436129 -0.001619198 8 1 0.000141652 -0.000058633 0.000007032 9 1 -0.000035382 0.000051846 0.000073500 10 6 0.020464207 0.008952985 -0.023208188 11 6 0.035659281 -0.011982720 -0.031144697 12 1 0.000256930 -0.000058574 0.000157835 13 1 0.000153894 0.000224191 0.000082649 14 1 -0.001435588 0.000710487 0.000504326 15 1 0.001477866 -0.000598945 -0.001654114 16 1 -0.001073390 -0.001005446 0.000603934 17 8 -0.033288876 0.024334060 0.032049056 18 16 -0.026337528 -0.022211960 0.027084769 19 8 -0.000317204 0.004597456 0.003650561 ------------------------------------------------------------------- Cartesian Forces: Max 0.035659281 RMS 0.012115764 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= -0.0011053261 Current lowest Hessian eigenvalue = 0.0002119843 Pt 55 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007735 at pt 29 Maximum DWI gradient std dev = 0.002569717 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.69218 # 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 -2.777486 -1.121134 -0.430478 2 6 0 -1.599327 -1.543171 0.161840 3 6 0 -0.649544 -0.595594 0.624781 4 6 0 -0.936728 0.780800 0.491809 5 6 0 -2.150577 1.196082 -0.105871 6 6 0 -3.059245 0.255855 -0.566328 7 1 0 0.896213 -2.064765 1.045626 8 1 0 -3.497154 -1.849789 -0.803410 9 1 0 -1.381625 -2.604893 0.261390 10 6 0 0.702930 -0.994111 0.990843 11 6 0 0.195687 1.705278 0.697555 12 1 0 -2.354783 2.260018 -0.220418 13 1 0 -3.987723 0.567315 -1.040216 14 1 0 0.744460 1.618565 1.642604 15 1 0 0.028311 2.751066 0.415215 16 1 0 1.130359 -0.526487 1.881335 17 8 0 1.268296 1.266762 -0.401708 18 16 0 1.883556 -0.203370 -0.530848 19 8 0 3.205509 -0.632691 -0.136245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384563 0.000000 3 C 2.432674 1.419261 0.000000 4 C 2.802919 2.439007 1.412309 0.000000 5 C 2.422370 2.806965 2.448888 1.415312 0.000000 6 C 1.412071 2.428597 2.819639 2.429053 1.386263 7 H 4.070060 2.698307 2.173692 3.429814 4.608904 8 H 1.089925 2.151155 3.423684 3.892733 3.402522 9 H 2.151429 1.088374 2.169165 3.422563 3.895327 10 C 3.761594 2.507808 1.456710 2.467351 3.760615 11 C 4.254506 3.749865 2.452290 1.476264 2.531744 12 H 3.413941 3.896291 3.431723 2.169386 1.089395 13 H 2.165021 3.406395 3.907430 3.420709 2.154868 14 H 4.920135 4.205065 2.807439 2.202856 3.408357 15 H 4.856092 4.599334 3.421044 2.195249 2.727097 16 H 4.579229 3.382528 2.179853 2.812939 4.204850 17 O 4.698003 4.054204 2.863593 2.428304 3.432376 18 S 4.751598 3.795439 2.811746 3.157280 4.291072 19 O 6.010106 4.899416 3.929628 4.421598 5.659769 6 7 8 9 10 6 C 0.000000 7 H 4.861000 0.000000 8 H 2.163726 4.771459 0.000000 9 H 3.418099 2.468869 2.485848 0.000000 10 C 4.259244 1.089339 4.646744 2.733513 0.000000 11 C 3.780583 3.850339 5.341205 4.610393 2.762248 12 H 2.152345 5.556581 4.305276 4.984630 4.626675 13 H 1.087957 5.927176 2.477726 4.306835 5.344669 14 H 4.604838 3.734478 6.000313 4.926011 2.693064 15 H 4.089316 4.933852 5.922991 5.540567 3.848741 16 H 4.914864 1.766220 5.511157 3.640612 1.092860 17 O 4.447093 3.651341 5.708219 4.738300 2.714844 18 S 4.964215 2.631522 5.633562 4.129935 2.081992 19 O 6.342052 2.963191 6.844861 5.008941 2.768366 11 12 13 14 15 11 C 0.000000 12 H 2.766823 0.000000 13 H 4.670731 2.490744 0.000000 14 H 1.096262 3.672550 5.540416 0.000000 15 H 1.096086 2.514816 4.797456 1.817117 0.000000 16 H 2.693644 4.932362 5.993882 2.192523 3.755844 17 O 1.597236 3.761134 5.340661 2.139482 2.099544 18 S 2.828571 4.912044 5.943512 3.056285 3.614646 19 O 3.901326 6.268309 7.348453 3.780108 4.674238 16 17 18 19 16 H 0.000000 17 O 2.906381 0.000000 18 S 2.547613 1.598909 0.000000 19 O 2.896231 2.726020 1.444848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326852 0.7136903 0.6023368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2763103208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471998886655E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-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=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002274752 0.002373838 0.001020627 2 6 0.002022250 0.000945163 0.003367275 3 6 0.000224149 -0.001401279 -0.008667817 4 6 0.001857750 -0.002712795 -0.008952985 5 6 0.003921944 0.000147969 0.004043554 6 6 -0.000298262 -0.002559530 0.002254150 7 1 0.001013950 0.000414346 -0.001691461 8 1 0.000116830 -0.000053546 0.000039392 9 1 -0.000068012 0.000023315 0.000099856 10 6 0.019186281 0.008420097 -0.022771838 11 6 0.031657698 -0.010866713 -0.028330484 12 1 0.000235159 -0.000042907 0.000187993 13 1 0.000148350 0.000222478 0.000112623 14 1 -0.001267196 0.000661948 0.000243872 15 1 0.001247109 -0.000494011 -0.001434144 16 1 -0.000894716 -0.000939866 0.000338604 17 8 -0.029078796 0.022846553 0.029078062 18 16 -0.026969898 -0.022248739 0.027336811 19 8 -0.000779838 0.005263678 0.003725908 ------------------------------------------------------------------- Cartesian Forces: Max 0.031657698 RMS 0.011361077 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007638 at pt 29 Maximum DWI gradient std dev = 0.002594845 at pt 36 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.96138 # 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 -2.778719 -1.119886 -0.429784 2 6 0 -1.598238 -1.542736 0.163677 3 6 0 -0.649074 -0.596451 0.619717 4 6 0 -0.935395 0.779389 0.486631 5 6 0 -2.148424 1.196180 -0.103636 6 6 0 -3.059381 0.254540 -0.564951 7 1 0 0.903247 -2.062067 1.033923 8 1 0 -3.496480 -1.850124 -0.802988 9 1 0 -1.382197 -2.604848 0.262191 10 6 0 0.713517 -0.989512 0.977946 11 6 0 0.212417 1.699552 0.682329 12 1 0 -2.353279 2.259791 -0.219007 13 1 0 -3.986769 0.568814 -1.039310 14 1 0 0.736784 1.622839 1.644181 15 1 0 0.035933 2.748004 0.406267 16 1 0 1.125076 -0.532493 1.883164 17 8 0 1.256926 1.276147 -0.390040 18 16 0 1.877702 -0.208144 -0.524973 19 8 0 3.205061 -0.630267 -0.134619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387275 0.000000 3 C 2.431218 1.415747 0.000000 4 C 2.800875 2.436375 1.411604 0.000000 5 C 2.422356 2.806389 2.446388 1.411938 0.000000 6 C 1.409286 2.428175 2.817303 2.427469 1.389007 7 H 4.072716 2.698974 2.174695 3.428411 4.606833 8 H 1.089821 2.152267 3.421039 3.890580 3.403868 9 H 2.152722 1.088330 2.167707 3.420974 3.894708 10 C 3.767547 2.512629 1.462697 2.467653 3.760024 11 C 4.258276 3.749653 2.453103 1.484072 2.538640 12 H 3.412865 3.895606 3.430144 2.167928 1.089287 13 H 2.163935 3.407477 3.905178 3.418146 2.156058 14 H 4.917584 4.202985 2.809871 2.201707 3.400195 15 H 4.856112 4.597805 3.420551 2.196675 2.727558 16 H 4.575409 3.375450 2.178990 2.813695 4.201367 17 O 4.693504 4.050267 2.856408 2.412797 3.418308 18 S 4.745797 3.786494 2.801016 3.148345 4.284780 19 O 6.011029 4.898292 3.927406 4.417743 5.656559 6 7 8 9 10 6 C 0.000000 7 H 4.860605 0.000000 8 H 2.162713 4.772501 0.000000 9 H 3.416608 2.472536 2.484836 0.000000 10 C 4.261802 1.090644 4.651501 2.741101 0.000000 11 C 3.787932 3.840656 5.344369 4.609465 2.751283 12 H 2.153901 5.554571 4.305734 4.983901 4.625571 13 H 1.088041 5.927232 2.479413 4.306951 5.346998 14 H 4.600367 3.738804 5.997552 4.926796 2.696070 15 H 4.091649 4.927775 5.923092 5.539393 3.841219 16 H 4.911452 1.763523 5.505483 3.634367 1.094379 17 O 4.439006 3.646427 5.704293 4.738406 2.701831 18 S 4.958877 2.610891 5.626298 4.121985 2.055390 19 O 6.341238 2.951930 6.844372 5.009926 2.752208 11 12 13 14 15 11 C 0.000000 12 H 2.776521 0.000000 13 H 4.677154 2.490099 0.000000 14 H 1.098183 3.664105 5.533900 0.000000 15 H 1.098457 2.517470 4.797989 1.813731 0.000000 16 H 2.693878 4.931017 5.990383 2.203030 3.758872 17 O 1.555714 3.745716 5.330873 2.128098 2.071543 18 S 2.805362 4.907700 5.938032 3.059318 3.605292 19 O 3.879610 6.265357 7.347018 3.785896 4.663544 16 17 18 19 16 H 0.000000 17 O 2.907924 0.000000 18 S 2.543771 1.614525 0.000000 19 O 2.899542 2.737678 1.446529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427610 0.7158802 0.6031268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5610681131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527191645645E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-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=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001967641 0.001905505 0.001394451 2 6 0.001707069 0.000538703 0.002959917 3 6 0.001508719 -0.001601346 -0.008816659 4 6 0.002798305 -0.002087844 -0.008919729 5 6 0.003483251 0.000180250 0.003657529 6 6 -0.000174228 -0.001945120 0.002508692 7 1 0.001025825 0.000365823 -0.001698877 8 1 0.000080813 -0.000042224 0.000085407 9 1 -0.000096917 -0.000004808 0.000134137 10 6 0.017334603 0.007508492 -0.021657194 11 6 0.025745788 -0.008770980 -0.023671890 12 1 0.000204991 -0.000027238 0.000224690 13 1 0.000132452 0.000211513 0.000153652 14 1 -0.001056228 0.000582727 0.000043377 15 1 0.000948158 -0.000351514 -0.001158705 16 1 -0.000686948 -0.000858972 0.000078885 17 8 -0.022819013 0.020170487 0.024231880 18 16 -0.026862003 -0.021702148 0.026684250 19 8 -0.001306995 0.005928694 0.003766186 ------------------------------------------------------------------- Cartesian Forces: Max 0.026862003 RMS 0.010119580 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002956369 at pt 36 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 3.23051 # 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 -2.779935 -1.118746 -0.428698 2 6 0 -1.597169 -1.542501 0.165520 3 6 0 -0.647680 -0.597536 0.613678 4 6 0 -0.933258 0.778103 0.480643 5 6 0 -2.146216 1.196303 -0.101320 6 6 0 -3.059453 0.253425 -0.563164 7 1 0 0.911382 -2.059386 1.020372 8 1 0 -3.496025 -1.850400 -0.802049 9 1 0 -1.383074 -2.605014 0.263442 10 6 0 0.724546 -0.984849 0.963752 11 6 0 0.227581 1.694532 0.668100 12 1 0 -2.351784 2.259645 -0.217021 13 1 0 -3.985825 0.570449 -1.037859 14 1 0 0.729479 1.627163 1.644666 15 1 0 0.042290 2.745649 0.398140 16 1 0 1.120581 -0.538892 1.883342 17 8 0 1.247164 1.285583 -0.379170 18 16 0 1.870936 -0.213560 -0.518352 19 8 0 3.204258 -0.627074 -0.132682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389820 0.000000 3 C 2.429962 1.412563 0.000000 4 C 2.799134 2.434191 1.411254 0.000000 5 C 2.422443 2.806013 2.444319 1.408843 0.000000 6 C 1.406792 2.427881 2.815270 2.426010 1.391518 7 H 4.075589 2.700143 2.175564 3.427149 4.605064 8 H 1.089722 2.153287 3.418628 3.888714 3.405203 9 H 2.153896 1.088282 2.166434 3.419794 3.894284 10 C 3.773357 2.517639 1.468184 2.467733 3.759398 11 C 4.261766 3.749758 2.454103 1.490816 2.544632 12 H 3.411986 3.895138 3.428924 2.166545 1.089193 13 H 2.163014 3.408571 3.903201 3.415718 2.157072 14 H 4.914757 4.200945 2.812257 2.200124 3.391715 15 H 4.856147 4.596756 3.420439 2.197667 2.727543 16 H 4.571190 3.368131 2.177666 2.814301 4.197826 17 O 4.690498 4.047836 2.849969 2.398136 3.405906 18 S 4.738987 3.776443 2.787895 3.137657 4.277750 19 O 6.011649 4.897002 3.923691 4.412452 5.652721 6 7 8 9 10 6 C 0.000000 7 H 4.860475 0.000000 8 H 2.161883 4.773900 0.000000 9 H 3.415289 2.476930 2.483802 0.000000 10 C 4.264205 1.092128 4.656226 2.749078 0.000000 11 C 3.794390 3.831916 5.347254 4.609127 2.741070 12 H 2.155350 5.552785 4.306277 4.983388 4.624367 13 H 1.088119 5.927477 2.481133 4.307117 5.349111 14 H 4.595398 3.743458 5.994559 4.927675 2.699310 15 H 4.093422 4.922485 5.923157 5.538899 3.834319 16 H 4.907733 1.760791 5.499493 3.627840 1.096069 17 O 4.432398 3.641468 5.701847 4.740026 2.689132 18 S 4.952658 2.587565 5.618185 4.113251 2.026260 19 O 6.339927 2.939104 6.843856 5.011264 2.734802 11 12 13 14 15 11 C 0.000000 12 H 2.784945 0.000000 13 H 4.682590 2.489427 0.000000 14 H 1.100055 3.655146 5.526905 0.000000 15 H 1.100935 2.519169 4.797843 1.810267 0.000000 16 H 2.694892 4.929569 5.986604 2.213983 3.762545 17 O 1.517749 3.731958 5.322542 2.116739 2.046393 18 S 2.783720 4.902949 5.931796 3.061018 3.597335 19 O 3.858978 6.261778 7.345114 3.790129 4.653501 16 17 18 19 16 H 0.000000 17 O 2.909243 0.000000 18 S 2.537126 1.629691 0.000000 19 O 2.900662 2.747587 1.448269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530319 0.7182465 0.6039510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8565036874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574038461494E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-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=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001590465 0.001419154 0.001795537 2 6 0.001409857 0.000139392 0.002430109 3 6 0.002637103 -0.001613524 -0.008867653 4 6 0.003471838 -0.001637369 -0.008616031 5 6 0.002974255 0.000172356 0.003123046 6 6 -0.000047078 -0.001302065 0.002725992 7 1 0.000973382 0.000285239 -0.001626618 8 1 0.000033758 -0.000025260 0.000147782 9 1 -0.000117665 -0.000029752 0.000173707 10 6 0.014934911 0.006191411 -0.019776277 11 6 0.018454309 -0.005842570 -0.017568160 12 1 0.000166819 -0.000012923 0.000266108 13 1 0.000104165 0.000189958 0.000205963 14 1 -0.000829285 0.000485002 -0.000068977 15 1 0.000608182 -0.000186412 -0.000847672 16 1 -0.000473407 -0.000775415 -0.000145507 17 8 -0.015007706 0.016573177 0.017936139 18 16 -0.025857445 -0.020586921 0.024909012 19 8 -0.001845527 0.006556521 0.003803498 ------------------------------------------------------------------- Cartesian Forces: Max 0.025857445 RMS 0.008541549 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006468 at pt 29 Maximum DWI gradient std dev = 0.003683973 at pt 36 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 3.49942 # 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 -2.781119 -1.117727 -0.426993 2 6 0 -1.596063 -1.542533 0.167320 3 6 0 -0.645084 -0.598840 0.606133 4 6 0 -0.930148 0.776825 0.473541 5 6 0 -2.143916 1.196435 -0.098939 6 6 0 -3.059446 0.252563 -0.560768 7 1 0 0.920620 -2.056993 1.004606 8 1 0 -3.495987 -1.850552 -0.800136 9 1 0 -1.384318 -2.605449 0.265410 10 6 0 0.736072 -0.980323 0.947952 11 6 0 0.240121 1.690946 0.655803 12 1 0 -2.350339 2.259594 -0.214112 13 1 0 -3.985005 0.572216 -1.035453 14 1 0 0.722527 1.631572 1.644462 15 1 0 0.046776 2.744400 0.391172 16 1 0 1.117036 -0.546078 1.881638 17 8 0 1.240172 1.294925 -0.369804 18 16 0 1.862954 -0.219886 -0.510848 19 8 0 3.202927 -0.622700 -0.130222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392130 0.000000 3 C 2.428835 1.409778 0.000000 4 C 2.797567 2.432414 1.411133 0.000000 5 C 2.422601 2.805884 2.442670 1.406072 0.000000 6 C 1.404656 2.427751 2.813484 2.424573 1.393692 7 H 4.078549 2.701742 2.176332 3.426062 4.603693 8 H 1.089635 2.154196 3.416434 3.887016 3.406450 9 H 2.154945 1.088231 2.165418 3.418971 3.894106 10 C 3.778887 2.522760 1.473079 2.467575 3.758801 11 C 4.264854 3.750409 2.455438 1.496116 2.549079 12 H 3.411332 3.894945 3.428023 2.165275 1.089120 13 H 2.162285 3.409674 3.901442 3.413368 2.157850 14 H 4.911731 4.199136 2.814822 2.198404 3.383088 15 H 4.856172 4.596392 3.420838 2.198298 2.726818 16 H 4.566417 3.360462 2.175950 2.814919 4.194382 17 O 4.689876 4.047702 2.844818 2.385361 3.396339 18 S 4.730810 3.764851 2.771553 3.124719 4.269735 19 O 6.011816 4.895398 3.917904 4.405168 5.647916 6 7 8 9 10 6 C 0.000000 7 H 4.860594 0.000000 8 H 2.161240 4.775577 0.000000 9 H 3.414214 2.481925 2.482822 0.000000 10 C 4.266404 1.093840 4.660841 2.757345 0.000000 11 C 3.799491 3.825152 5.349810 4.609795 2.732580 12 H 2.156658 5.551340 4.306882 4.983149 4.623136 13 H 1.088193 5.927878 2.482804 4.307363 5.350967 14 H 4.589991 3.748889 5.991419 4.928785 2.703202 15 H 4.094393 4.918666 5.923172 5.539379 3.828667 16 H 4.903690 1.758018 5.493045 3.620769 1.097939 17 O 4.428284 3.636821 5.701790 4.743875 2.677190 18 S 4.945273 2.561163 5.609011 4.103445 1.994047 19 O 6.337884 2.924714 6.843380 5.013046 2.715829 11 12 13 14 15 11 C 0.000000 12 H 2.791164 0.000000 13 H 4.686533 2.488770 0.000000 14 H 1.101675 3.645712 5.519514 0.000000 15 H 1.103257 2.519438 4.796759 1.807141 0.000000 16 H 2.697393 4.928149 5.982543 2.225769 3.767518 17 O 1.486205 3.721102 5.316754 2.106788 2.025896 18 S 2.765129 4.897725 5.924632 3.061671 3.591536 19 O 3.840445 6.257269 7.342590 3.792575 4.644405 16 17 18 19 16 H 0.000000 17 O 2.910919 0.000000 18 S 2.527209 1.643898 0.000000 19 O 2.899033 2.754467 1.450056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632917 0.7208254 0.6048078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1526874682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611503054053E-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=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-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=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001187002 0.000960675 0.002194356 2 6 0.001176076 -0.000209298 0.001788309 3 6 0.003448516 -0.001469012 -0.008772473 4 6 0.003787574 -0.001321623 -0.008007369 5 6 0.002417739 0.000127830 0.002465348 6 6 0.000049380 -0.000716199 0.002875384 7 1 0.000840004 0.000167879 -0.001459085 8 1 -0.000023169 -0.000005206 0.000228294 9 1 -0.000124893 -0.000048298 0.000211033 10 6 0.011994145 0.004436845 -0.016994840 11 6 0.010990405 -0.002604648 -0.011097756 12 1 0.000121569 -0.000001612 0.000305636 13 1 0.000061348 0.000156451 0.000267939 14 1 -0.000615102 0.000385379 -0.000092135 15 1 0.000280133 -0.000029754 -0.000540989 16 1 -0.000284176 -0.000700928 -0.000299371 17 8 -0.006859489 0.012619622 0.011317541 18 16 -0.023758049 -0.018837449 0.021742681 19 8 -0.002315010 0.007089346 0.003867496 ------------------------------------------------------------------- Cartesian Forces: Max 0.023758049 RMS 0.006893397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004937 at pt 33 Maximum DWI gradient std dev = 0.004421465 at pt 36 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 = 0.26847 NET REACTION COORDINATE UP TO THIS POINT = 3.76789 # 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 -2.782233 -1.116876 -0.424368 2 6 0 -1.594841 -1.542913 0.168893 3 6 0 -0.641079 -0.600312 0.596593 4 6 0 -0.925969 0.775490 0.465167 5 6 0 -2.141554 1.196546 -0.096618 6 6 0 -3.059373 0.252011 -0.557547 7 1 0 0.930254 -2.055578 0.987011 8 1 0 -3.496728 -1.850492 -0.796490 9 1 0 -1.385908 -2.606204 0.268353 10 6 0 0.747532 -0.976610 0.931032 11 6 0 0.248845 1.689636 0.646491 12 1 0 -2.349089 2.259647 -0.209915 13 1 0 -3.984596 0.573991 -1.031478 14 1 0 0.715953 1.636093 1.644058 15 1 0 0.048757 2.744663 0.385781 16 1 0 1.114540 -0.554529 1.878096 17 8 0 1.237379 1.303887 -0.362700 18 16 0 1.853712 -0.227220 -0.502737 19 8 0 3.200885 -0.616651 -0.126959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394047 0.000000 3 C 2.427703 1.407511 0.000000 4 C 2.796076 2.431083 1.411122 0.000000 5 C 2.422770 2.806070 2.441448 1.403758 0.000000 6 C 1.402995 2.427822 2.811875 2.423094 1.395347 7 H 4.081141 2.703377 2.176996 3.425322 4.602887 8 H 1.089573 2.154935 3.414434 3.885404 3.407457 9 H 2.155849 1.088179 2.164744 3.418499 3.894241 10 C 3.783653 2.527502 1.477055 2.467284 3.758390 11 C 4.267398 3.751887 2.457298 1.499576 2.551344 12 H 3.410940 3.895105 3.427406 2.164192 1.089077 13 H 2.161779 3.410733 3.899834 3.411121 2.158319 14 H 4.908618 4.197852 2.817841 2.196891 3.374685 15 H 4.856164 4.596930 3.421867 2.198644 2.725222 16 H 4.560966 3.352465 2.174062 2.815847 4.191409 17 O 4.692673 4.050721 2.841623 2.375846 3.391093 18 S 4.721188 3.751620 2.751673 3.109484 4.260774 19 O 6.011354 4.893310 3.909537 4.395406 5.641831 6 7 8 9 10 6 C 0.000000 7 H 4.860838 0.000000 8 H 2.160762 4.777144 0.000000 9 H 3.413501 2.486818 2.482046 0.000000 10 C 4.268244 1.095761 4.664949 2.765192 0.000000 11 C 3.802733 3.821897 5.352011 4.611903 2.727365 12 H 2.157765 5.550485 4.307480 4.983268 4.622140 13 H 1.088264 5.928295 2.484221 4.307712 5.352462 14 H 4.584303 3.755805 5.988258 4.930261 2.708436 15 H 4.094344 4.917401 5.923148 5.541104 3.825371 16 H 4.899430 1.755318 5.486048 3.612877 1.099899 17 O 4.427921 3.633463 5.705265 4.750650 2.667276 18 S 4.936706 2.532788 5.598974 4.092589 1.959825 19 O 6.334888 2.909846 6.843146 5.015302 2.695896 11 12 13 14 15 11 C 0.000000 12 H 2.794209 0.000000 13 H 4.688525 2.488229 0.000000 14 H 1.102813 3.636003 5.511961 0.000000 15 H 1.105029 2.517888 4.794619 1.804810 0.000000 16 H 2.702324 4.927078 5.978324 2.238855 3.774595 17 O 1.464400 3.714777 5.314982 2.099839 2.012183 18 S 2.751483 4.892217 5.916700 3.061889 3.588791 19 O 3.825144 6.251574 7.339408 3.792921 4.636513 16 17 18 19 16 H 0.000000 17 O 2.913755 0.000000 18 S 2.514333 1.656432 0.000000 19 O 2.894294 2.756700 1.451806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728885 0.7235788 0.6056624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4274740488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= 0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640399382850E-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=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-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=7.59D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000843281 0.000580560 0.002526364 2 6 0.001035011 -0.000456446 0.001073251 3 6 0.003738898 -0.001224754 -0.008413180 4 6 0.003731137 -0.001056539 -0.007132065 5 6 0.001878532 0.000066882 0.001761125 6 6 0.000067988 -0.000295035 0.002926207 7 1 0.000625088 0.000021202 -0.001197741 8 1 -0.000084589 0.000012149 0.000320943 9 1 -0.000113836 -0.000056985 0.000229825 10 6 0.008660904 0.002322273 -0.013336671 11 6 0.005224687 0.000001599 -0.006006231 12 1 0.000074329 0.000004299 0.000328055 13 1 0.000005813 0.000112989 0.000332845 14 1 -0.000443182 0.000304187 -0.000064036 15 1 0.000042492 0.000077081 -0.000305838 16 1 -0.000157005 -0.000643083 -0.000345610 17 8 -0.000331127 0.009167590 0.006190224 18 16 -0.020506893 -0.016385119 0.017149417 19 8 -0.002604967 0.007447150 0.003963116 ------------------------------------------------------------------- Cartesian Forces: Max 0.020506893 RMS 0.005438147 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003007 at pt 33 Maximum DWI gradient std dev = 0.004162401 at pt 35 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 = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 4.03595 # 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 -2.783302 -1.116244 -0.420593 2 6 0 -1.593423 -1.543678 0.169896 3 6 0 -0.635903 -0.601849 0.585039 4 6 0 -0.920838 0.774150 0.455665 5 6 0 -2.139198 1.196613 -0.094584 6 6 0 -3.059331 0.251739 -0.553372 7 1 0 0.938584 -2.056216 0.969212 8 1 0 -3.498707 -1.850193 -0.790221 9 1 0 -1.387630 -2.607263 0.272175 10 6 0 0.757576 -0.974897 0.914717 11 6 0 0.253832 1.690757 0.640088 12 1 0 -2.348219 2.259775 -0.204388 13 1 0 -3.985047 0.575526 -1.025270 14 1 0 0.709712 1.640823 1.643730 15 1 0 0.048418 2.746410 0.381735 16 1 0 1.112683 -0.564685 1.873582 17 8 0 1.239310 1.312318 -0.357681 18 16 0 1.843717 -0.235240 -0.494955 19 8 0 3.198076 -0.608550 -0.122629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395417 0.000000 3 C 2.426360 1.405785 0.000000 4 C 2.794672 2.430301 1.411133 0.000000 5 C 2.422903 2.806602 2.440543 1.402016 0.000000 6 C 1.401855 2.428070 2.810266 2.421616 1.396396 7 H 4.082590 2.704193 2.177563 3.425223 4.602749 8 H 1.089546 2.155431 3.412529 3.883918 3.408109 9 H 2.156610 1.088129 2.164409 3.418409 3.894720 10 C 3.786931 2.530902 1.479741 2.467177 3.758382 11 C 4.269483 3.754332 2.459817 1.501343 2.551570 12 H 3.410798 3.895646 3.426968 2.163370 1.089063 13 H 2.161460 3.411643 3.898214 3.409105 2.158491 14 H 4.905506 4.197340 2.821539 2.195749 3.366800 15 H 4.856178 4.598410 3.423516 2.198802 2.722942 16 H 4.554794 3.344246 2.172389 2.817476 4.189340 17 O 4.699285 4.057023 2.840630 2.370105 3.390711 18 S 4.710732 3.737374 2.729341 3.092783 4.251365 19 O 6.010276 4.890654 3.898747 4.383119 5.634349 6 7 8 9 10 6 C 0.000000 7 H 4.860889 0.000000 8 H 2.160386 4.777823 0.000000 9 H 3.413210 2.490137 2.481630 0.000000 10 C 4.269508 1.097718 4.667858 2.771171 0.000000 11 C 3.804231 3.823221 5.354033 4.615489 2.726700 12 H 2.158629 5.550512 4.307976 4.983764 4.621845 13 H 1.088336 5.928419 2.485133 4.308141 5.353487 14 H 4.578482 3.765030 5.985157 4.932164 2.715831 15 H 4.093399 4.919628 5.923203 5.544010 3.825584 16 H 4.895135 1.752958 5.478439 3.603914 1.101724 17 O 4.431867 3.632920 5.712913 4.760321 2.661281 18 S 4.927519 2.505794 5.588984 4.081248 1.927166 19 O 6.330939 2.897095 6.843556 5.017910 2.677002 11 12 13 14 15 11 C 0.000000 12 H 2.794207 0.000000 13 H 4.688843 2.487920 0.000000 14 H 1.103457 3.626236 5.504469 0.000000 15 H 1.106048 2.514801 4.791789 1.803403 0.000000 16 H 2.710378 4.926801 5.974133 2.253770 3.784390 17 O 1.452559 3.713696 5.318124 2.096196 2.005387 18 S 2.743269 4.886906 5.908727 3.062605 3.589139 19 O 3.812758 6.244627 7.335806 3.790997 4.629307 16 17 18 19 16 H 0.000000 17 O 2.918512 0.000000 18 S 2.500582 1.667060 0.000000 19 O 2.887152 2.753497 1.453367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809651 0.7263705 0.6064484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6574975316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662657244064E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666491 0.000302846 0.002707268 2 6 0.000944106 -0.000577331 0.000366722 3 6 0.003413984 -0.000963481 -0.007649292 4 6 0.003405808 -0.000783276 -0.006156178 5 6 0.001449335 0.000017383 0.001123645 6 6 -0.000018635 -0.000092943 0.002885431 7 1 0.000368943 -0.000121534 -0.000887174 8 1 -0.000140211 0.000021143 0.000405086 9 1 -0.000085975 -0.000055213 0.000210517 10 6 0.005368893 0.000183797 -0.009292887 11 6 0.002209216 0.001303791 -0.003294108 12 1 0.000036353 0.000003252 0.000314876 13 1 -0.000051984 0.000069010 0.000389507 14 1 -0.000328405 0.000251143 -0.000039917 15 1 -0.000059178 0.000117608 -0.000192475 16 1 -0.000112284 -0.000597828 -0.000285638 17 8 0.003378374 0.006715581 0.003578360 18 16 -0.016474758 -0.013368732 0.011782423 19 8 -0.002637089 0.007574785 0.004033834 ------------------------------------------------------------------- Cartesian Forces: Max 0.016474758 RMS 0.004221456 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001741 at pt 33 Maximum DWI gradient std dev = 0.003465653 at pt 36 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 = 0.26817 NET REACTION COORDINATE UP TO THIS POINT = 4.30412 # 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 -2.784562 -1.115857 -0.415585 2 6 0 -1.591814 -1.544797 0.169963 3 6 0 -0.630274 -0.603393 0.572008 4 6 0 -0.914960 0.772920 0.445192 5 6 0 -2.136823 1.196629 -0.093031 6 6 0 -3.059531 0.251597 -0.548120 7 1 0 0.943822 -2.059792 0.953052 8 1 0 -3.502367 -1.849738 -0.780681 9 1 0 -1.389147 -2.608553 0.276160 10 6 0 0.764869 -0.976259 0.900927 11 6 0 0.256745 1.693481 0.635104 12 1 0 -2.347739 2.259902 -0.198055 13 1 0 -3.986814 0.576655 -1.016219 14 1 0 0.703543 1.645962 1.643344 15 1 0 0.047018 2.749046 0.377749 16 1 0 1.110441 -0.576895 1.869487 17 8 0 1.245270 1.320344 -0.353460 18 16 0 1.833717 -0.243386 -0.488594 19 8 0 3.194615 -0.598111 -0.117029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396246 0.000000 3 C 2.424648 1.404436 0.000000 4 C 2.793533 2.430163 1.411157 0.000000 5 C 2.423056 2.807422 2.439682 1.400772 0.000000 6 C 1.401109 2.428347 2.808378 2.420254 1.396990 7 H 4.082282 2.703312 2.178089 3.425967 4.603145 8 H 1.089550 2.155673 3.410581 3.882753 3.408508 9 H 2.157275 1.088085 2.164273 3.418740 3.895476 10 C 3.788292 2.532094 1.481095 2.467620 3.758885 11 C 4.271519 3.757654 2.463009 1.502129 2.550727 12 H 3.410848 3.896485 3.426535 2.162808 1.089066 13 H 2.161197 3.412274 3.896324 3.407423 2.158498 14 H 4.902419 4.197672 2.826027 2.194840 3.359252 15 H 4.856408 4.600655 3.425683 2.198869 2.720439 16 H 4.547865 3.335775 2.171231 2.820083 4.188268 17 O 4.709403 4.065962 2.841640 2.367301 3.394361 18 S 4.700536 3.723120 2.706609 3.075721 4.242087 19 O 6.008973 4.887584 3.886461 4.368573 5.625470 6 7 8 9 10 6 C 0.000000 7 H 4.860337 0.000000 8 H 2.160046 4.776876 0.000000 9 H 3.413221 2.490394 2.481615 0.000000 10 C 4.270060 1.099447 4.669055 2.773896 0.000000 11 C 3.804831 3.828866 5.356283 4.620097 2.730634 12 H 2.159278 5.551502 4.308336 4.984540 4.622644 13 H 1.088409 5.927905 2.485468 4.308558 5.354016 14 H 4.572471 3.777148 5.982098 4.934515 2.725984 15 H 4.092081 4.925459 5.923588 5.547680 3.829742 16 H 4.890797 1.751170 5.470056 3.593642 1.103186 17 O 4.439755 3.636366 5.724682 4.772086 2.660575 18 S 4.918580 2.483865 5.580275 4.070100 1.900081 19 O 6.326310 2.889230 6.845186 5.020692 2.661371 11 12 13 14 15 11 C 0.000000 12 H 2.792548 0.000000 13 H 4.688493 2.487827 0.000000 14 H 1.103828 3.616351 5.496922 0.000000 15 H 1.106542 2.511110 4.788969 1.802651 0.000000 16 H 2.721600 4.927592 5.969924 2.271079 3.797109 17 O 1.446952 3.717074 5.326071 2.094451 2.002914 18 S 2.738793 4.882155 5.901647 3.064651 3.591308 19 O 3.801076 6.236385 7.332227 3.786848 4.621216 16 17 18 19 16 H 0.000000 17 O 2.925609 0.000000 18 S 2.488955 1.676240 0.000000 19 O 2.879318 2.745235 1.454625 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871680 0.7290403 0.6071008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8347024491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679949873162E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000702445 0.000109062 0.002694405 2 6 0.000792034 -0.000597712 -0.000239760 3 6 0.002642564 -0.000760221 -0.006459053 4 6 0.002950932 -0.000534482 -0.005236349 5 6 0.001158717 -0.000015720 0.000603083 6 6 -0.000193271 -0.000044649 0.002799691 7 1 0.000138816 -0.000218417 -0.000598917 8 1 -0.000181247 0.000023315 0.000454184 9 1 -0.000051977 -0.000047879 0.000147705 10 6 0.002655228 -0.001482007 -0.005700385 11 6 0.001186287 0.001512132 -0.002295987 12 1 0.000018198 -0.000002510 0.000259640 13 1 -0.000099079 0.000036959 0.000429388 14 1 -0.000258311 0.000214296 -0.000038467 15 1 -0.000058107 0.000108776 -0.000178077 16 1 -0.000123536 -0.000548954 -0.000181217 17 8 0.004896985 0.004983957 0.002730114 18 16 -0.012347009 -0.010204446 0.006827089 19 8 -0.002424780 0.007468501 0.003982914 ------------------------------------------------------------------- Cartesian Forces: Max 0.012347009 RMS 0.003226103 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001004 at pt 33 Maximum DWI gradient std dev = 0.003491671 at pt 36 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 = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 4.57234 # 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 -2.786457 -1.115730 -0.409483 2 6 0 -1.590273 -1.546194 0.168845 3 6 0 -0.625127 -0.604988 0.558607 4 6 0 -0.908625 0.771838 0.433957 5 6 0 -2.134369 1.196581 -0.092149 6 6 0 -3.060262 0.251461 -0.541686 7 1 0 0.945139 -2.066313 0.939593 8 1 0 -3.508002 -1.849216 -0.767995 9 1 0 -1.390223 -2.610003 0.279037 10 6 0 0.768795 -0.980911 0.890646 11 6 0 0.259187 1.696670 0.630161 12 1 0 -2.347334 2.259944 -0.192057 13 1 0 -3.990210 0.577469 -1.003983 14 1 0 0.697257 1.651471 1.642646 15 1 0 0.045973 2.751748 0.372413 16 1 0 1.107006 -0.590920 1.866696 17 8 0 1.254359 1.327819 -0.348922 18 16 0 1.824467 -0.251054 -0.484312 19 8 0 3.190806 -0.585281 -0.110174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396646 0.000000 3 C 2.422685 1.403314 0.000000 4 C 2.792948 2.430679 1.411226 0.000000 5 C 2.423366 2.808376 2.438636 1.399872 0.000000 6 C 1.400592 2.428433 2.806071 2.419135 1.397360 7 H 4.080249 2.700536 2.178614 3.427421 4.603731 8 H 1.089569 2.155731 3.408657 3.882187 3.408888 9 H 2.157865 1.088049 2.164166 3.419472 3.896359 10 C 3.787919 2.530957 1.481414 2.468690 3.759749 11 C 4.273922 3.761581 2.466732 1.502530 2.549692 12 H 3.411052 3.897445 3.425978 2.162460 1.089071 13 H 2.160873 3.412502 3.894056 3.406114 2.158445 14 H 4.899479 4.198803 2.831156 2.193978 3.351797 15 H 4.857098 4.603373 3.428224 2.198883 2.718133 16 H 4.540426 3.327245 2.170617 2.823583 4.187928 17 O 4.722583 4.076760 2.844613 2.366540 3.400975 18 S 4.691896 3.710048 2.685789 3.059300 4.233417 19 O 6.008214 4.884662 3.874146 4.352377 5.615411 6 7 8 9 10 6 C 0.000000 7 H 4.858962 0.000000 8 H 2.159753 4.774250 0.000000 9 H 3.413297 2.487137 2.481947 0.000000 10 C 4.269894 1.100723 4.668622 2.772970 0.000000 11 C 3.805339 3.837489 5.359092 4.625071 2.738064 12 H 2.159748 5.553153 4.308602 4.985416 4.624461 13 H 1.088486 5.926614 2.485361 4.308834 5.354091 14 H 4.566211 3.791787 5.979147 4.937323 2.738623 15 H 4.090929 4.933954 5.924537 5.551554 3.837158 16 H 4.886311 1.750001 5.461062 3.582389 1.104153 17 O 4.451029 3.643628 5.740144 4.784829 2.665059 18 S 4.910845 2.468985 5.574031 4.059751 1.880863 19 O 6.321566 2.887644 6.848671 5.023626 2.650340 11 12 13 14 15 11 C 0.000000 12 H 2.790568 0.000000 13 H 4.688327 2.487767 0.000000 14 H 1.104117 3.606370 5.489122 0.000000 15 H 1.106834 2.507671 4.786723 1.802296 0.000000 16 H 2.735121 4.929336 5.965529 2.290505 3.812099 17 O 1.443960 3.723661 5.338317 2.093193 2.002022 18 S 2.736015 4.877955 5.896353 3.068249 3.593583 19 O 3.788111 6.226797 7.329248 3.780638 4.610708 16 17 18 19 16 H 0.000000 17 O 2.934662 0.000000 18 S 2.481431 1.684101 0.000000 19 O 2.872329 2.732541 1.455530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918199 0.7313871 0.6075484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9601228573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693605236261E-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=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-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=7.31D-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=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000896958 -0.000013016 0.002518499 2 6 0.000514191 -0.000561579 -0.000663491 3 6 0.001754965 -0.000649226 -0.005057433 4 6 0.002455394 -0.000382722 -0.004414445 5 6 0.000964103 -0.000049569 0.000186888 6 6 -0.000417677 -0.000038732 0.002699062 7 1 -0.000013151 -0.000250202 -0.000389777 8 1 -0.000204017 0.000025200 0.000454756 9 1 -0.000027002 -0.000042123 0.000060464 10 6 0.000875373 -0.002326949 -0.003245878 11 6 0.000967965 0.001191341 -0.001982711 12 1 0.000021597 -0.000007918 0.000174580 13 1 -0.000128894 0.000022961 0.000448974 14 1 -0.000212194 0.000177579 -0.000048270 15 1 -0.000017890 0.000075001 -0.000199366 16 1 -0.000140259 -0.000481633 -0.000098529 17 8 0.005299456 0.003591038 0.002499789 18 16 -0.008758353 -0.007419001 0.003296975 19 8 -0.002036650 0.007139551 0.003759913 ------------------------------------------------------------------- Cartesian Forces: Max 0.008758353 RMS 0.002494042 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003272345 at pt 36 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 = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.84058 # 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 -2.789432 -1.115806 -0.402632 2 6 0 -1.589286 -1.547768 0.166598 3 6 0 -0.621175 -0.606753 0.546049 4 6 0 -0.902254 0.770777 0.422391 5 6 0 -2.131838 1.196423 -0.092114 6 6 0 -3.061821 0.251342 -0.534109 7 1 0 0.943186 -2.074715 0.928624 8 1 0 -3.515581 -1.848603 -0.753213 9 1 0 -1.390996 -2.611586 0.279651 10 6 0 0.769813 -0.987874 0.883329 11 6 0 0.261859 1.699418 0.624712 12 1 0 -2.346456 2.259852 -0.187759 13 1 0 -3.995292 0.578300 -0.988762 14 1 0 0.690889 1.656912 1.641488 15 1 0 0.046048 2.753798 0.365188 16 1 0 1.102464 -0.605713 1.864979 17 8 0 1.265721 1.334278 -0.343753 18 16 0 1.816549 -0.257826 -0.481967 19 8 0 3.187117 -0.570471 -0.102392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396770 0.000000 3 C 2.420841 1.402402 0.000000 4 C 2.793081 2.431686 1.411342 0.000000 5 C 2.423892 2.809249 2.437376 1.399203 0.000000 6 C 1.400205 2.428198 2.803538 2.418354 1.397643 7 H 4.077277 2.696622 2.179106 3.429103 4.604132 8 H 1.089583 2.155729 3.407031 3.882355 3.409396 9 H 2.158354 1.088030 2.164012 3.420472 3.897177 10 C 3.786593 2.528346 1.481168 2.470046 3.760615 11 C 4.276832 3.765743 2.470701 1.502819 2.548849 12 H 3.411372 3.898313 3.425273 2.162255 1.089077 13 H 2.160473 3.412315 3.891615 3.405185 2.158359 14 H 4.896838 4.200533 2.836491 2.193066 3.344430 15 H 4.858325 4.606216 3.430918 2.198845 2.716197 16 H 4.533112 3.319259 2.170370 2.827486 4.187913 17 O 4.738211 4.088730 2.849513 2.367409 3.409653 18 S 4.685881 3.699229 2.668532 3.044302 4.225706 19 O 6.008883 4.882775 3.863273 4.335585 5.604758 6 7 8 9 10 6 C 0.000000 7 H 4.856976 0.000000 8 H 2.159554 4.770777 0.000000 9 H 3.413242 2.481492 2.482501 0.000000 10 C 4.269216 1.101514 4.667304 2.769470 0.000000 11 C 3.806132 3.847161 5.362479 4.629876 2.747078 12 H 2.160050 5.554865 4.308827 4.986209 4.626671 13 H 1.088568 5.924815 2.485049 4.308898 5.353864 14 H 4.559790 3.807476 5.976422 4.940539 2.752440 15 H 4.090216 4.943365 5.926054 5.555156 3.846091 16 H 4.881745 1.749313 5.452160 3.571293 1.104690 17 O 4.465043 3.652973 5.758406 4.797564 2.672835 18 S 4.905147 2.460410 5.570974 4.050752 1.868865 19 O 6.317514 2.891534 6.854440 5.027049 2.643715 11 12 13 14 15 11 C 0.000000 12 H 2.788818 0.000000 13 H 4.688661 2.487545 0.000000 14 H 1.104404 3.596547 5.481050 0.000000 15 H 1.107088 2.504757 4.785227 1.802199 0.000000 16 H 2.749274 4.931556 5.960943 2.310588 3.827754 17 O 1.441870 3.732137 5.354045 2.091819 2.001309 18 S 2.733606 4.874000 5.893509 3.072848 3.594749 19 O 3.773355 6.215983 7.327505 3.772732 4.597359 16 17 18 19 16 H 0.000000 17 O 2.944268 0.000000 18 S 2.477720 1.690358 0.000000 19 O 2.866630 2.716263 1.456118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958509 0.7332099 0.6077254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0413756041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704723748877E-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=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-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=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-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 -0.001133529 -0.000057909 0.002267423 2 6 0.000161728 -0.000501369 -0.000869473 3 6 0.001017267 -0.000612856 -0.003788236 4 6 0.001970343 -0.000342685 -0.003684019 5 6 0.000810498 -0.000091258 -0.000132149 6 6 -0.000646412 -0.000007667 0.002575149 7 1 -0.000081264 -0.000233327 -0.000269017 8 1 -0.000211083 0.000029493 0.000418517 9 1 -0.000020307 -0.000040022 -0.000018320 10 6 -0.000023450 -0.002432809 -0.001973502 11 6 0.000908001 0.000748874 -0.001822878 12 1 0.000037317 -0.000009644 0.000084419 13 1 -0.000142517 0.000023395 0.000448044 14 1 -0.000178164 0.000137760 -0.000059123 15 1 0.000018011 0.000036835 -0.000212504 16 1 -0.000137646 -0.000400262 -0.000059439 17 8 0.005155378 0.002450643 0.002322919 18 16 -0.005949830 -0.005311762 0.001363251 19 8 -0.001554340 0.006614570 0.003408940 ------------------------------------------------------------------- Cartesian Forces: Max 0.006614570 RMS 0.001987517 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003177768 at pt 36 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 = 0.26856 NET REACTION COORDINATE UP TO THIS POINT = 5.10914 # 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 -2.793742 -1.115930 -0.395286 2 6 0 -1.589276 -1.549430 0.163547 3 6 0 -0.618584 -0.608822 0.534783 4 6 0 -0.896211 0.769522 0.410866 5 6 0 -2.129302 1.196116 -0.092977 6 6 0 -3.064419 0.251365 -0.525521 7 1 0 0.939384 -2.083729 0.919035 8 1 0 -3.524895 -1.847761 -0.737388 9 1 0 -1.391979 -2.613308 0.277752 10 6 0 0.768994 -0.995809 0.877538 11 6 0 0.264796 1.701265 0.618720 12 1 0 -2.344681 2.259641 -0.185973 13 1 0 -4.001942 0.579522 -0.971074 14 1 0 0.684483 1.661826 1.639838 15 1 0 0.047214 2.754839 0.356351 16 1 0 1.097350 -0.620251 1.863502 17 8 0 1.278508 1.339440 -0.338107 18 16 0 1.810233 -0.263647 -0.480879 19 8 0 3.184009 -0.554282 -0.094038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.419401 1.401714 0.000000 4 C 2.793820 2.432908 1.411476 0.000000 5 C 2.424547 2.809885 2.436012 1.398697 0.000000 6 C 1.399900 2.427699 2.801121 2.417940 1.397889 7 H 4.074347 2.692649 2.179509 3.430551 4.604170 8 H 1.089585 2.155762 3.405882 3.883122 3.410005 9 H 2.158718 1.088029 2.163832 3.421556 3.897794 10 C 3.785182 2.525414 1.480747 2.471251 3.761190 11 C 4.280122 3.769851 2.474653 1.503092 2.548213 12 H 3.411737 3.898951 3.424469 2.162114 1.089092 13 H 2.160054 3.411856 3.889330 3.404618 2.158246 14 H 4.894457 4.202567 2.841649 2.192070 3.337202 15 H 4.859922 4.608904 3.433561 2.198751 2.714541 16 H 4.526414 3.312277 2.170266 2.831238 4.187873 17 O 4.755558 4.101391 2.855980 2.369635 3.419619 18 S 4.682980 3.691230 2.655158 3.031086 4.219160 19 O 6.011631 4.882716 3.854621 4.319210 5.594208 6 7 8 9 10 6 C 0.000000 7 H 4.854878 0.000000 8 H 2.159457 4.767516 0.000000 9 H 3.413012 2.475268 2.483124 0.000000 10 C 4.268381 1.101964 4.665972 2.765114 0.000000 11 C 3.807252 3.856350 5.366225 4.634296 2.755977 12 H 2.160206 5.556166 4.309027 4.986815 4.628605 13 H 1.088648 5.923016 2.484730 4.308786 5.353585 14 H 4.553290 3.822788 5.973882 4.944061 2.766092 15 H 4.089907 4.952203 5.927913 5.558278 3.854862 16 H 4.877240 1.748925 5.443947 3.561410 1.104983 17 O 4.481077 3.662444 5.778439 4.809885 2.681564 18 S 4.901986 2.455775 5.571248 4.043586 1.861594 19 O 6.314911 2.898942 6.862680 5.031648 2.640303 11 12 13 14 15 11 C 0.000000 12 H 2.787235 0.000000 13 H 4.689436 2.487107 0.000000 14 H 1.104707 3.587032 5.472735 0.000000 15 H 1.107338 2.502098 4.784321 1.802257 0.000000 16 H 2.762620 4.933731 5.956263 2.329884 3.842593 17 O 1.440155 3.741311 5.372269 2.090232 2.000428 18 S 2.731002 4.870037 5.893438 3.077694 3.594502 19 O 3.757302 6.204275 7.327523 3.763654 4.581769 16 17 18 19 16 H 0.000000 17 O 2.953014 0.000000 18 S 2.476185 1.694994 0.000000 19 O 2.861898 2.697533 1.456494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002995 0.7344021 0.6075897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0899010338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714000643072E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001321316 -0.000035899 0.002022627 2 6 -0.000173397 -0.000431394 -0.000895977 3 6 0.000507977 -0.000609820 -0.002849013 4 6 0.001527085 -0.000365534 -0.003054164 5 6 0.000661817 -0.000127142 -0.000347408 6 6 -0.000833604 0.000056041 0.002409973 7 1 -0.000095726 -0.000196962 -0.000208090 8 1 -0.000208497 0.000034986 0.000370002 9 1 -0.000029396 -0.000037968 -0.000067566 10 6 -0.000368085 -0.002160297 -0.001442515 11 6 0.000814531 0.000365022 -0.001664239 12 1 0.000052565 -0.000008857 0.000011271 13 1 -0.000143683 0.000030360 0.000429184 14 1 -0.000152132 0.000099889 -0.000066711 15 1 0.000036182 0.000005317 -0.000207391 16 1 -0.000123013 -0.000321528 -0.000050032 17 8 0.004677859 0.001583482 0.002082713 18 16 -0.003780082 -0.003819517 0.000512704 19 8 -0.001049087 0.005939820 0.003014631 ------------------------------------------------------------------- Cartesian Forces: Max 0.005939820 RMS 0.001616567 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003645570 at pt 36 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 = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 5.37795 # 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 -2.799469 -1.115908 -0.387473 2 6 0 -1.590475 -1.551111 0.160076 3 6 0 -0.617166 -0.611279 0.524524 4 6 0 -0.890723 0.767909 0.399513 5 6 0 -2.126884 1.195671 -0.094653 6 6 0 -3.068143 0.251678 -0.516090 7 1 0 0.934868 -2.092619 0.909735 8 1 0 -3.535807 -1.846533 -0.720904 9 1 0 -1.393774 -2.615153 0.273901 10 6 0 0.767235 -1.003871 0.872049 11 6 0 0.267766 1.702109 0.612302 12 1 0 -2.341944 2.259372 -0.186721 13 1 0 -4.009973 0.581385 -0.951478 14 1 0 0.677967 1.665950 1.637728 15 1 0 0.049048 2.754827 0.346444 16 1 0 1.091971 -0.634103 1.861616 17 8 0 1.291897 1.343310 -0.332238 18 16 0 1.805685 -0.268622 -0.480410 19 8 0 3.181851 -0.537284 -0.085295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418436 1.401226 0.000000 4 C 2.794892 2.434098 1.411602 0.000000 5 C 2.425183 2.810237 2.434686 1.398310 0.000000 6 C 1.399651 2.427088 2.799082 2.417846 1.398106 7 H 4.072098 2.689344 2.179808 3.431578 4.603908 8 H 1.089579 2.155857 3.405203 3.884212 3.410610 9 H 2.158965 1.088042 2.163664 3.422565 3.898162 10 C 3.784221 2.522929 1.480361 2.472109 3.761438 11 C 4.283539 3.773726 2.478422 1.503365 2.547668 12 H 3.412059 3.899327 3.423648 2.161984 1.089122 13 H 2.159682 3.411314 3.887437 3.404363 2.158130 14 H 4.892110 4.204612 2.846466 2.190992 3.330089 15 H 4.861613 4.611276 3.436019 2.198598 2.712971 16 H 4.520381 3.306305 2.170135 2.834513 4.187611 17 O 4.773896 4.114378 2.863386 2.372841 3.430204 18 S 4.683372 3.686312 2.645281 3.019814 4.214031 19 O 6.016835 4.884991 3.848361 4.304001 5.584432 6 7 8 9 10 6 C 0.000000 7 H 4.853123 0.000000 8 H 2.159432 4.765131 0.000000 9 H 3.412671 2.469797 2.483691 0.000000 10 C 4.267723 1.102222 4.665163 2.761154 0.000000 11 C 3.808584 3.864383 5.370053 4.638317 2.763922 12 H 2.160251 5.556936 4.309189 4.987203 4.629983 13 H 1.088720 5.921643 2.484508 4.308586 5.353504 14 H 4.546696 3.837032 5.971312 4.947725 2.778881 15 H 4.089817 4.959809 5.929834 5.560907 3.862624 16 H 4.872848 1.748721 5.436517 3.553072 1.105181 17 O 4.498379 3.670910 5.799386 4.821791 2.689765 18 S 4.901651 2.453118 5.574869 4.038778 1.856909 19 O 6.314307 2.908279 6.873504 5.038145 2.639049 11 12 13 14 15 11 C 0.000000 12 H 2.785600 0.000000 13 H 4.690467 2.486527 0.000000 14 H 1.105021 3.577796 5.464161 0.000000 15 H 1.107580 2.499317 4.783734 1.802389 0.000000 16 H 2.774525 4.935550 5.951533 2.347716 3.855941 17 O 1.438658 3.750353 5.392014 2.088486 1.999415 18 S 2.728185 4.866193 5.896295 3.082341 3.593147 19 O 3.740777 6.192244 7.329667 3.753995 4.564958 16 17 18 19 16 H 0.000000 17 O 2.960259 0.000000 18 S 2.475490 1.698311 0.000000 19 O 2.857872 2.677600 1.456752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058084 0.7349270 0.6071096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1133436111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000354 -0.000194 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721812994548E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-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=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428746 0.000022967 0.001821180 2 6 -0.000438132 -0.000357226 -0.000813108 3 6 0.000194344 -0.000606865 -0.002234775 4 6 0.001141607 -0.000399484 -0.002536372 5 6 0.000504527 -0.000143506 -0.000460607 6 6 -0.000951472 0.000133382 0.002201659 7 1 -0.000087302 -0.000159729 -0.000178332 8 1 -0.000200517 0.000040658 0.000326639 9 1 -0.000045946 -0.000033754 -0.000086187 10 6 -0.000447179 -0.001798543 -0.001250300 11 6 0.000668127 0.000087784 -0.001484374 12 1 0.000059571 -0.000007869 -0.000034930 13 1 -0.000135679 0.000037852 0.000396626 14 1 -0.000132435 0.000067644 -0.000069987 15 1 0.000039324 -0.000016281 -0.000188970 16 1 -0.000107696 -0.000257097 -0.000052531 17 8 0.003996772 0.000964795 0.001789865 18 16 -0.002055837 -0.002742188 0.000212582 19 8 -0.000573328 0.005167460 0.002641921 ------------------------------------------------------------------- Cartesian Forces: Max 0.005167460 RMS 0.001324604 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004423607 at pt 72 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 5.64687 # 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 -2.806592 -1.115581 -0.379072 2 6 0 -1.592958 -1.552750 0.156511 3 6 0 -0.616639 -0.614133 0.514720 4 6 0 -0.885929 0.765876 0.388301 5 6 0 -2.124759 1.195146 -0.096949 6 6 0 -3.072972 0.252397 -0.506005 7 1 0 0.930232 -2.101161 0.899906 8 1 0 -3.548275 -1.844800 -0.703592 9 1 0 -1.396843 -2.617066 0.268958 10 6 0 0.765067 -1.011750 0.866110 11 6 0 0.270480 1.702023 0.605603 12 1 0 -2.338511 2.259116 -0.189466 13 1 0 -4.019154 0.583993 -0.930531 14 1 0 0.671215 1.669166 1.635215 15 1 0 0.051081 2.753882 0.335988 16 1 0 1.086351 -0.647363 1.858991 17 8 0 1.305116 1.346015 -0.326420 18 16 0 1.803099 -0.272811 -0.480150 19 8 0 3.180919 -0.520039 -0.076178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417894 1.400898 0.000000 4 C 2.796013 2.435085 1.411709 0.000000 5 C 2.425686 2.810336 2.433527 1.398013 0.000000 6 C 1.399441 2.426504 2.797557 2.417975 1.398289 7 H 4.070751 2.686984 2.180007 3.432212 4.603513 8 H 1.089572 2.156000 3.404896 3.885350 3.411113 9 H 2.159118 1.088060 2.163529 3.423385 3.898296 10 C 3.783915 2.521209 1.480097 2.472659 3.761512 11 C 4.286823 3.777252 2.481898 1.503620 2.547091 12 H 3.412276 3.899470 3.422905 2.161845 1.089165 13 H 2.159390 3.410829 3.886048 3.404335 2.158032 14 H 4.889511 4.206398 2.850882 2.189846 3.323034 15 H 4.863163 4.613259 3.438215 2.198385 2.711341 16 H 4.514772 3.301039 2.169872 2.837263 4.187095 17 O 4.792533 4.127335 2.871034 2.376566 3.440851 18 S 4.687188 3.684669 2.638446 3.010640 4.210678 19 O 6.024675 4.889840 3.844406 4.290521 5.576065 6 7 8 9 10 6 C 0.000000 7 H 4.851955 0.000000 8 H 2.159442 4.763817 0.000000 9 H 3.412300 2.465670 2.484132 0.000000 10 C 4.267472 1.102378 4.665068 2.758166 0.000000 11 C 3.809956 3.871188 5.373717 4.641963 2.770748 12 H 2.160220 5.557286 4.309290 4.987388 4.630875 13 H 1.088778 5.920893 2.484404 4.308372 5.353792 14 H 4.539934 3.850082 5.968423 4.951293 2.790635 15 H 4.089754 4.966121 5.931608 5.563098 3.869211 16 H 4.868546 1.748642 5.429590 3.546010 1.105357 17 O 4.516183 3.677966 5.820564 4.833328 2.696820 18 S 4.904343 2.451390 5.581960 4.036870 1.853633 19 O 6.316056 2.918609 6.886995 5.047033 2.639323 11 12 13 14 15 11 C 0.000000 12 H 2.783760 0.000000 13 H 4.691552 2.485915 0.000000 14 H 1.105336 3.568747 5.455293 0.000000 15 H 1.107807 2.496206 4.783232 1.802545 0.000000 16 H 2.785002 4.936950 5.946751 2.364047 3.867789 17 O 1.437317 3.758793 5.412345 2.086688 1.998369 18 S 2.725390 4.862930 5.902168 3.086617 3.591173 19 O 3.724653 6.180667 7.334157 3.744342 4.548003 16 17 18 19 16 H 0.000000 17 O 2.966047 0.000000 18 S 2.474994 1.700653 0.000000 19 O 2.854524 2.657709 1.456950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126086 0.7347756 0.6062571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142654619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728403558965E-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=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001459059 0.000088472 0.001664268 2 6 -0.000619011 -0.000282588 -0.000681264 3 6 0.000017177 -0.000587569 -0.001852192 4 6 0.000818010 -0.000416543 -0.002121029 5 6 0.000342497 -0.000139822 -0.000488008 6 6 -0.000998647 0.000203561 0.001965721 7 1 -0.000072954 -0.000128429 -0.000164844 8 1 -0.000188563 0.000045868 0.000293626 9 1 -0.000062328 -0.000027957 -0.000083769 10 6 -0.000420647 -0.001473339 -0.001191242 11 6 0.000494552 -0.000089924 -0.001294133 12 1 0.000057194 -0.000007428 -0.000055766 13 1 -0.000121885 0.000043018 0.000355409 14 1 -0.000116933 0.000041748 -0.000069602 15 1 0.000033955 -0.000028597 -0.000164053 16 1 -0.000095457 -0.000210236 -0.000058101 17 8 0.003231744 0.000540739 0.001466111 18 16 -0.000676312 -0.001920650 0.000149980 19 8 -0.000163333 0.004349675 0.002328890 ------------------------------------------------------------------- Cartesian Forces: Max 0.004349675 RMS 0.001090533 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005364126 at pt 36 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 5.91578 # 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 -2.815009 -1.114858 -0.369950 2 6 0 -1.596686 -1.554285 0.153095 3 6 0 -0.616748 -0.617321 0.504884 4 6 0 -0.881929 0.763451 0.377189 5 6 0 -2.123123 1.194618 -0.099614 6 6 0 -3.078808 0.253570 -0.495468 7 1 0 0.925717 -2.109373 0.888853 8 1 0 -3.562230 -1.842516 -0.685121 9 1 0 -1.401407 -2.618965 0.263708 10 6 0 0.762773 -1.019401 0.859261 11 6 0 0.272683 1.701144 0.598763 12 1 0 -2.334814 2.258933 -0.193435 13 1 0 -4.029221 0.587324 -0.908809 14 1 0 0.664169 1.671405 1.632344 15 1 0 0.052939 2.752192 0.325434 16 1 0 1.080443 -0.660400 1.855464 17 8 0 1.317472 1.347707 -0.320972 18 16 0 1.802670 -0.276187 -0.479869 19 8 0 3.181383 -0.503166 -0.066577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.417691 1.400691 0.000000 4 C 2.796973 2.435774 1.411793 0.000000 5 C 2.425998 2.810243 2.432634 1.397787 0.000000 6 C 1.399264 2.426038 2.796587 2.418220 1.398430 7 H 4.070219 2.685513 2.180103 3.432565 4.603135 8 H 1.089568 2.156165 3.404861 3.886332 3.411456 9 H 2.159197 1.088077 2.163431 3.423955 3.898242 10 C 3.784257 2.520282 1.479976 2.473054 3.761611 11 C 4.289769 3.780341 2.484991 1.503826 2.546407 12 H 3.412361 3.899429 3.422315 2.161702 1.089212 13 H 2.159190 3.410477 3.885186 3.404447 2.157965 14 H 4.886422 4.207698 2.854852 2.188656 3.316022 15 H 4.864438 4.614836 3.440102 2.198124 2.709603 16 H 4.509273 3.296075 2.169419 2.839640 4.186438 17 O 4.810823 4.139881 2.878294 2.380368 3.451106 18 S 4.694508 3.686434 2.634330 3.003742 4.209479 19 O 6.035140 4.897249 3.842576 4.279223 5.569681 6 7 8 9 10 6 C 0.000000 7 H 4.851399 0.000000 8 H 2.159454 4.763431 0.000000 9 H 3.411961 2.462924 2.484412 0.000000 10 C 4.267727 1.102482 4.665650 2.756259 0.000000 11 C 3.811208 3.876938 5.377029 4.645232 2.776583 12 H 2.160146 5.557384 4.309314 4.987396 4.631489 13 H 1.088819 5.920741 2.484399 4.308188 5.354516 14 H 4.532959 3.862056 5.964959 4.954497 2.801396 15 H 4.089600 4.971318 5.933128 5.564913 3.874758 16 H 4.864319 1.748657 5.422765 3.539667 1.105539 17 O 4.533747 3.683551 5.841371 4.844444 2.702561 18 S 4.910164 2.450106 5.592644 4.038269 1.851222 19 O 6.320331 2.929296 6.903098 5.058424 2.640709 11 12 13 14 15 11 C 0.000000 12 H 2.781681 0.000000 13 H 4.692520 2.485367 0.000000 14 H 1.105637 3.559854 5.446155 0.000000 15 H 1.108016 2.492768 4.782681 1.802697 0.000000 16 H 2.794399 4.938064 5.941943 2.379156 3.878472 17 O 1.436111 3.766404 5.432390 2.084953 1.997365 18 S 2.722894 4.860829 5.911057 3.090428 3.589033 19 O 3.709743 6.170390 7.341071 3.735165 4.531908 16 17 18 19 16 H 0.000000 17 O 2.970783 0.000000 18 S 2.474473 1.702262 0.000000 19 O 2.851826 2.639055 1.457113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206709 0.7339612 0.6050169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0928506107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733977308817E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-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 -0.001426306 0.000140617 0.001536752 2 6 -0.000721945 -0.000211708 -0.000540751 3 6 -0.000076328 -0.000548692 -0.001606367 4 6 0.000554983 -0.000408842 -0.001784091 5 6 0.000188277 -0.000124090 -0.000453906 6 6 -0.000990629 0.000252808 0.001726526 7 1 -0.000059300 -0.000103549 -0.000161113 8 1 -0.000172866 0.000049933 0.000268664 9 1 -0.000073935 -0.000021763 -0.000071141 10 6 -0.000360371 -0.001213036 -0.001183596 11 6 0.000325696 -0.000191631 -0.001110661 12 1 0.000048175 -0.000007192 -0.000058668 13 1 -0.000105953 0.000045102 0.000310972 14 1 -0.000103107 0.000021725 -0.000066612 15 1 0.000025454 -0.000033725 -0.000137858 16 1 -0.000085603 -0.000179109 -0.000064338 17 8 0.002485880 0.000262723 0.001130244 18 16 0.000390578 -0.001269686 0.000170059 19 8 0.000157301 0.003540117 0.002095885 ------------------------------------------------------------------- Cartesian Forces: Max 0.003540117 RMS 0.000909040 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006375194 at pt 36 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.18463 # 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 -2.824498 -1.113730 -0.360074 2 6 0 -1.601503 -1.555658 0.149996 3 6 0 -0.617301 -0.620716 0.494749 4 6 0 -0.878792 0.760740 0.366235 5 6 0 -2.122150 1.194148 -0.102356 6 6 0 -3.085485 0.255172 -0.484684 7 1 0 0.921406 -2.117313 0.875980 8 1 0 -3.577415 -1.839727 -0.665363 9 1 0 -1.407404 -2.620764 0.258711 10 6 0 0.760509 -1.026833 0.851216 11 6 0 0.274222 1.699638 0.591912 12 1 0 -2.331315 2.258860 -0.197844 13 1 0 -4.039878 0.591244 -0.886883 14 1 0 0.656940 1.672638 1.629137 15 1 0 0.054389 2.749970 0.315171 16 1 0 1.074287 -0.673641 1.850938 17 8 0 1.328407 1.348557 -0.316265 18 16 0 1.804485 -0.278674 -0.479471 19 8 0 3.183247 -0.487332 -0.056290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396849 0.000000 3 C 2.417747 1.400580 0.000000 4 C 2.797666 2.436138 1.411847 0.000000 5 C 2.426111 2.810016 2.432044 1.397627 0.000000 6 C 1.399119 2.425721 2.796140 2.418503 1.398522 7 H 4.070234 2.684693 2.180083 3.432746 4.602842 8 H 1.089567 2.156324 3.405014 3.887054 3.411623 9 H 2.159213 1.088092 2.163370 3.424260 3.898049 10 C 3.785109 2.520013 1.479987 2.473445 3.761885 11 C 4.292247 3.782933 2.487629 1.503962 2.545609 12 H 3.412318 3.899251 3.421912 2.161567 1.089256 13 H 2.159077 3.410275 3.884815 3.404629 2.157929 14 H 4.882747 4.208362 2.858321 2.187453 3.309133 15 H 4.865401 4.616025 3.441648 2.197833 2.707810 16 H 4.503640 3.291050 2.168760 2.841885 4.185834 17 O 4.828187 4.151654 2.884711 2.383917 3.460628 18 S 4.705216 3.691567 2.632707 2.999262 4.210687 19 O 6.047947 4.906904 3.842604 4.270407 5.565675 6 7 8 9 10 6 C 0.000000 7 H 4.851316 0.000000 8 H 2.159454 4.763631 0.000000 9 H 3.411685 2.461267 2.484528 0.000000 10 C 4.268470 1.102565 4.666732 2.755272 0.000000 11 C 3.812240 3.881837 5.379865 4.648092 2.781611 12 H 2.160050 5.557354 4.309264 4.987262 4.632028 13 H 1.088841 5.921006 2.484464 4.308051 5.355640 14 H 4.525836 3.873102 5.960805 4.957104 2.811232 15 H 4.089327 4.975608 5.934372 5.566400 3.879457 16 H 4.860198 1.748744 5.415705 3.533449 1.105733 17 O 4.550417 3.687730 5.861238 4.854973 2.707027 18 S 4.919027 2.449014 5.606808 4.043084 1.849420 19 O 6.327072 2.939709 6.921452 5.071965 2.642780 11 12 13 14 15 11 C 0.000000 12 H 2.779436 0.000000 13 H 4.693275 2.484936 0.000000 14 H 1.105910 3.551223 5.436899 0.000000 15 H 1.108201 2.489168 4.782056 1.802836 0.000000 16 H 2.803160 4.939149 5.937195 2.393407 3.888429 17 O 1.435043 3.773094 5.451386 2.083382 1.996444 18 S 2.720898 4.860374 5.922780 3.093655 3.587057 19 O 3.696679 6.162143 7.350289 3.726709 4.517506 16 17 18 19 16 H 0.000000 17 O 2.975000 0.000000 18 S 2.473862 1.703281 0.000000 19 O 2.849551 2.622691 1.457259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297876 0.7325360 0.6034049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0495916262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000023 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738732965981E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001346832 0.000170982 0.001421807 2 6 -0.000760174 -0.000149194 -0.000415464 3 6 -0.000123038 -0.000495018 -0.001430907 4 6 0.000350327 -0.000380114 -0.001503994 5 6 0.000055431 -0.000104527 -0.000382610 6 6 -0.000946890 0.000276310 0.001507502 7 1 -0.000048185 -0.000083506 -0.000162869 8 1 -0.000154202 0.000052225 0.000247476 9 1 -0.000079155 -0.000015987 -0.000056232 10 6 -0.000296173 -0.001011689 -0.001193490 11 6 0.000185455 -0.000240891 -0.000948002 12 1 0.000036230 -0.000006737 -0.000051534 13 1 -0.000090967 0.000044428 0.000268402 14 1 -0.000089139 0.000006901 -0.000061874 15 1 0.000017079 -0.000033944 -0.000113679 16 1 -0.000076694 -0.000159648 -0.000070956 17 8 0.001833394 0.000092425 0.000800852 18 16 0.001157330 -0.000754983 0.000197800 19 8 0.000376203 0.002792968 0.001947774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792968 RMS 0.000776689 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007326665 at pt 36 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 = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 6.45344 # 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 -2.834707 -1.112270 -0.349579 2 6 0 -1.607139 -1.556829 0.147292 3 6 0 -0.618161 -0.624154 0.484285 4 6 0 -0.876522 0.757895 0.355604 5 6 0 -2.121933 1.193770 -0.104885 6 6 0 -3.092773 0.257103 -0.473828 7 1 0 0.917326 -2.124997 0.860919 8 1 0 -3.593350 -1.836566 -0.644560 9 1 0 -1.414508 -2.622393 0.254249 10 6 0 0.758362 -1.034035 0.841862 11 6 0 0.275084 1.697682 0.585154 12 1 0 -2.328386 2.258900 -0.202026 13 1 0 -4.050820 0.595540 -0.865228 14 1 0 0.649817 1.672891 1.625595 15 1 0 0.055348 2.747432 0.305505 16 1 0 1.068051 -0.687384 1.845367 17 8 0 1.337579 1.348763 -0.312663 18 16 0 1.808419 -0.280224 -0.478962 19 8 0 3.186304 -0.473114 -0.045086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.417988 1.400544 0.000000 4 C 2.798088 2.436215 1.411868 0.000000 5 C 2.426055 2.809698 2.431728 1.397528 0.000000 6 C 1.399007 2.425541 2.796122 2.418785 1.398568 7 H 4.070464 2.684213 2.179931 3.432827 4.602617 8 H 1.089567 2.156459 3.405288 3.887507 3.411635 9 H 2.159177 1.088105 2.163340 3.424332 3.897759 10 C 3.786265 2.520186 1.480094 2.473925 3.762385 11 C 4.294224 3.785014 2.489776 1.504024 2.544753 12 H 3.412172 3.898975 3.421680 2.161452 1.089294 13 H 2.159037 3.410201 3.884841 3.404844 2.157918 14 H 4.878560 4.208363 2.861254 2.186276 3.302531 15 H 4.866093 4.616878 3.442844 2.197532 2.706074 16 H 4.497759 3.285732 2.167914 2.844220 4.185477 17 O 4.844174 4.162378 2.890060 2.387037 3.469209 18 S 4.718863 3.699723 2.633329 2.997182 4.214292 19 O 6.062493 4.918185 3.844086 4.264093 5.564122 6 7 8 9 10 6 C 0.000000 7 H 4.851478 0.000000 8 H 2.159439 4.764017 0.000000 9 H 3.411475 2.460264 2.484498 0.000000 10 C 4.269580 1.102647 4.668073 2.754911 0.000000 11 C 3.813026 3.886052 5.382182 4.650513 2.785989 12 H 2.159943 5.557252 4.309154 4.987021 4.632616 13 H 1.088847 5.921434 2.484575 4.307953 5.357043 14 H 4.518739 3.883329 5.956035 4.958981 2.820189 15 H 4.088980 4.979163 5.935374 5.567596 3.883478 16 H 4.856251 1.748882 5.408236 3.526899 1.105937 17 O 4.565711 3.690653 5.879672 4.864715 2.710378 18 S 4.930561 2.447962 5.623943 4.051002 1.848087 19 O 6.335917 2.949208 6.941332 5.086893 2.645036 11 12 13 14 15 11 C 0.000000 12 H 2.777170 0.000000 13 H 4.693802 2.484630 0.000000 14 H 1.106145 3.543063 5.427787 0.000000 15 H 1.108361 2.485646 4.781409 1.802961 0.000000 16 H 2.811667 4.940464 5.932627 2.407097 3.898039 17 O 1.434125 3.778874 5.468777 2.082046 1.995626 18 S 2.719480 4.861789 5.936906 3.096154 3.585436 19 O 3.685751 6.156325 7.361428 3.718908 4.505299 16 17 18 19 16 H 0.000000 17 O 2.979200 0.000000 18 S 2.473141 1.703803 0.000000 19 O 2.847230 2.609333 1.457403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396217 0.7306077 0.6014816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9870671013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742858520783E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-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 -0.001237634 0.000180883 0.001308878 2 6 -0.000749595 -0.000098620 -0.000317338 3 6 -0.000144280 -0.000434666 -0.001289504 4 6 0.000200523 -0.000339068 -0.001268571 5 6 -0.000046916 -0.000085690 -0.000293659 6 6 -0.000883658 0.000277326 0.001323425 7 1 -0.000039738 -0.000066735 -0.000166278 8 1 -0.000134408 0.000052351 0.000226951 9 1 -0.000078580 -0.000011119 -0.000043472 10 6 -0.000239224 -0.000857250 -0.001202249 11 6 0.000084945 -0.000256601 -0.000814086 12 1 0.000024377 -0.000005895 -0.000040075 13 1 -0.000078509 0.000041813 0.000231363 14 1 -0.000074551 -0.000003447 -0.000056218 15 1 0.000010343 -0.000031313 -0.000093208 16 1 -0.000067998 -0.000147401 -0.000077589 17 8 0.001310964 -0.000003875 0.000495765 18 16 0.001650026 -0.000364123 0.000203594 19 8 0.000493913 0.002153430 0.001872271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002153430 RMS 0.000684947 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008103844 at pt 36 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 = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 6.72227 # 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 -2.845224 -1.110590 -0.338726 2 6 0 -1.613257 -1.557791 0.144957 3 6 0 -0.619219 -0.627490 0.473622 4 6 0 -0.875030 0.755069 0.345489 5 6 0 -2.122450 1.193492 -0.106947 6 6 0 -3.100409 0.259238 -0.463007 7 1 0 0.913484 -2.132403 0.843650 8 1 0 -3.609449 -1.833198 -0.623241 9 1 0 -1.422247 -2.623814 0.250334 10 6 0 0.756375 -1.040981 0.831268 11 6 0 0.275392 1.695448 0.578543 12 1 0 -2.326237 2.259039 -0.205483 13 1 0 -4.061773 0.599989 -0.844117 14 1 0 0.643172 1.672274 1.621706 15 1 0 0.055861 2.744770 0.296598 16 1 0 1.061962 -0.701731 1.838786 17 8 0 1.344919 1.348518 -0.310438 18 16 0 1.814121 -0.280881 -0.478412 19 8 0 3.190166 -0.460811 -0.032774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418345 1.400568 0.000000 4 C 2.798302 2.436086 1.411852 0.000000 5 C 2.425885 2.809323 2.431613 1.397487 0.000000 6 C 1.398925 2.425456 2.796402 2.419055 1.398576 7 H 4.070626 2.683798 2.179648 3.432848 4.602403 8 H 1.089565 2.156562 3.405630 3.887751 3.411536 9 H 2.159098 1.088115 2.163335 3.424230 3.897405 10 C 3.787512 2.520570 1.480252 2.474522 3.763077 11 C 4.295751 3.786629 2.491462 1.504028 2.543915 12 H 3.411964 3.898633 3.421570 2.161364 1.089324 13 H 2.159049 3.410207 3.885141 3.405076 2.157925 14 H 4.874067 4.207800 2.863677 2.185162 3.296382 15 H 4.866593 4.617464 3.443720 2.197238 2.704505 16 H 4.491639 3.280044 2.166923 2.846777 4.185479 17 O 4.858529 4.171909 2.894339 2.389685 3.476793 18 S 4.734704 3.710257 2.635840 2.997255 4.219995 19 O 6.077972 4.930297 3.846509 4.259960 5.564720 6 7 8 9 10 6 C 0.000000 7 H 4.851663 0.000000 8 H 2.159417 4.764265 0.000000 9 H 3.411315 2.459501 2.484363 0.000000 10 C 4.270890 1.102742 4.669435 2.754858 0.000000 11 C 3.813602 3.889716 5.384015 4.652497 2.789849 12 H 2.159830 5.557089 4.309009 4.986704 4.633301 13 H 1.088842 5.921800 2.484710 4.307880 5.358568 14 H 4.511884 3.892816 5.950875 4.960140 2.828314 15 H 4.088632 4.982128 5.936193 5.568540 3.886965 16 H 4.852530 1.749046 5.400359 3.519783 1.106149 17 O 4.579383 3.692542 5.896349 4.873510 2.712855 18 S 4.944145 2.446861 5.643206 4.061340 1.847116 19 O 6.346251 2.957300 6.961814 5.102263 2.646980 11 12 13 14 15 11 C 0.000000 12 H 2.775032 0.000000 13 H 4.694145 2.484428 0.000000 14 H 1.106340 3.535576 5.419094 0.000000 15 H 1.108495 2.482420 4.780818 1.803078 0.000000 16 H 2.820173 4.942174 5.928331 2.420416 3.907550 17 O 1.433365 3.783840 5.484289 2.080972 1.994914 18 S 2.718588 4.865002 5.952798 3.097811 3.584227 19 O 3.676828 6.152894 7.373886 3.711406 4.495342 16 17 18 19 16 H 0.000000 17 O 2.983748 0.000000 18 S 2.472299 1.703910 0.000000 19 O 2.844297 2.599173 1.457555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2497959 0.7283294 0.5993451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9102620244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000524 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746512159359E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.85D-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 -0.001114553 0.000177031 0.001195042 2 6 -0.000706741 -0.000061061 -0.000249401 3 6 -0.000150591 -0.000375271 -0.001166833 4 6 0.000098407 -0.000294446 -0.001071635 5 6 -0.000116804 -0.000068901 -0.000200502 6 6 -0.000812018 0.000263995 0.001177799 7 1 -0.000033531 -0.000052398 -0.000168438 8 1 -0.000115539 0.000050386 0.000205985 9 1 -0.000073967 -0.000007383 -0.000034546 10 6 -0.000192488 -0.000738872 -0.001198970 11 6 0.000023195 -0.000252661 -0.000710262 12 1 0.000014351 -0.000004713 -0.000027520 13 1 -0.000068573 0.000038196 0.000201421 14 1 -0.000059892 -0.000010121 -0.000050629 15 1 0.000005627 -0.000027501 -0.000076913 16 1 -0.000059554 -0.000138827 -0.000083402 17 8 0.000918816 -0.000055849 0.000227835 18 16 0.001918878 -0.000086879 0.000186981 19 8 0.000524977 0.001645276 0.001843989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918878 RMS 0.000621198 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008693573 at pt 36 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 6.99119 # 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 -2.855676 -1.108795 -0.327803 2 6 0 -1.619537 -1.558563 0.142883 3 6 0 -0.620390 -0.630630 0.462927 4 6 0 -0.874158 0.752369 0.336021 5 6 0 -2.123590 1.193313 -0.108362 6 6 0 -3.108151 0.261465 -0.452252 7 1 0 0.909870 -2.139512 0.824448 8 1 0 -3.625199 -1.829761 -0.601995 9 1 0 -1.430157 -2.625031 0.246787 10 6 0 0.754559 -1.047660 0.819639 11 6 0 0.275338 1.693077 0.572075 12 1 0 -2.324905 2.259260 -0.207896 13 1 0 -4.072534 0.604431 -0.823591 14 1 0 0.637331 1.670960 1.617450 15 1 0 0.056051 2.742115 0.288456 16 1 0 1.056208 -0.716633 1.831309 17 8 0 1.350573 1.347965 -0.309719 18 16 0 1.821125 -0.280788 -0.477898 19 8 0 3.194389 -0.450376 -0.019257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397096 0.000000 3 C 2.418760 1.400636 0.000000 4 C 2.798394 2.435836 1.411804 0.000000 5 C 2.425656 2.808917 2.431615 1.397494 0.000000 6 C 1.398872 2.425419 2.796845 2.419315 1.398556 7 H 4.070553 2.683269 2.179247 3.432826 4.602146 8 H 1.089559 2.156635 3.406003 3.887866 3.411375 9 H 2.158988 1.088124 2.163347 3.424022 3.897015 10 C 3.788688 2.520982 1.480419 2.475219 3.763893 11 C 4.296920 3.787865 2.492762 1.503993 2.543151 12 H 3.411728 3.898251 3.421526 2.161304 1.089347 13 H 2.159095 3.410251 3.885589 3.405319 2.157942 14 H 4.869512 4.206853 2.865677 2.184140 3.290784 15 H 4.866974 4.617858 3.444333 2.196962 2.703162 16 H 4.485354 3.274025 2.165836 2.849590 4.185850 17 O 4.871194 4.180228 2.897675 2.391892 3.483429 18 S 4.751904 3.722396 2.639799 2.999071 4.227328 19 O 6.093604 4.942494 3.849354 4.257451 5.566916 6 7 8 9 10 6 C 0.000000 7 H 4.851716 0.000000 8 H 2.159396 4.764194 0.000000 9 H 3.411184 2.458689 2.484169 0.000000 10 C 4.272241 1.102854 4.670654 2.754858 0.000000 11 C 3.814021 3.892951 5.385446 4.654093 2.793310 12 H 2.159715 5.556861 4.308849 4.986342 4.634074 13 H 1.088831 5.921960 2.484855 4.307817 5.360078 14 H 4.505438 3.901644 5.945599 4.960722 2.835690 15 H 4.088330 4.984635 5.936881 5.569273 3.890047 16 H 4.849042 1.749219 5.392179 3.512080 1.106367 17 O 4.591407 3.693650 5.911149 4.881276 2.714720 18 S 4.959078 2.445679 5.663671 4.073264 1.846418 19 O 6.357374 2.963789 6.982053 5.117258 2.648257 11 12 13 14 15 11 C 0.000000 12 H 2.773117 0.000000 13 H 4.694361 2.484300 0.000000 14 H 1.106498 3.528856 5.411006 0.000000 15 H 1.108606 2.479609 4.780329 1.803188 0.000000 16 H 2.828804 4.944312 5.924331 2.433474 3.917098 17 O 1.432758 3.788135 5.497908 2.080150 1.994306 18 S 2.718096 4.869734 5.969784 3.098576 3.583396 19 O 3.669458 6.151448 7.386997 3.703704 4.487299 16 17 18 19 16 H 0.000000 17 O 2.988849 0.000000 18 S 2.471335 1.703684 0.000000 19 O 2.840300 2.591921 1.457726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2599943 0.7258614 0.5971031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8253268429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749810368419E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-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 -0.000989831 0.000166626 0.001081984 2 6 -0.000646651 -0.000034979 -0.000208734 3 6 -0.000147419 -0.000321587 -0.001057845 4 6 0.000033525 -0.000252245 -0.000908016 5 6 -0.000158558 -0.000054056 -0.000111206 6 6 -0.000738734 0.000244893 0.001065838 7 1 -0.000029028 -0.000040268 -0.000167942 8 1 -0.000098839 0.000046911 0.000184870 9 1 -0.000067231 -0.000004728 -0.000029473 10 6 -0.000155473 -0.000647733 -0.001179332 11 6 -0.000008045 -0.000238651 -0.000632765 12 1 0.000006727 -0.000003365 -0.000015403 13 1 -0.000060385 0.000034358 0.000178289 14 1 -0.000046002 -0.000013979 -0.000045929 15 1 0.000002721 -0.000023623 -0.000064491 16 1 -0.000051756 -0.000131765 -0.000087600 17 8 0.000634328 -0.000085688 0.000002020 18 16 0.002026753 0.000092483 0.000160351 19 8 0.000493900 0.001267395 0.001835381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026753 RMS 0.000573926 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009180483 at pt 36 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 = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 7.26019 # 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 -2.865806 -1.106952 -0.317052 2 6 0 -1.625736 -1.559175 0.140917 3 6 0 -0.621605 -0.633541 0.452329 4 6 0 -0.873731 0.749849 0.327258 5 6 0 -2.125204 1.193229 -0.109026 6 6 0 -3.115818 0.263725 -0.441535 7 1 0 0.906456 -2.146325 0.803736 8 1 0 -3.640262 -1.826335 -0.581298 9 1 0 -1.437897 -2.626068 0.243338 10 6 0 0.752902 -1.054092 0.807232 11 6 0 0.275109 1.690666 0.565706 12 1 0 -2.324312 2.259560 -0.209086 13 1 0 -4.082979 0.608791 -0.803544 14 1 0 0.632505 1.669138 1.612807 15 1 0 0.056053 2.739544 0.280964 16 1 0 1.050883 -0.731971 1.823099 17 8 0 1.354782 1.347180 -0.310519 18 16 0 1.828986 -0.280136 -0.477458 19 8 0 3.198597 -0.441510 -0.004548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419195 1.400734 0.000000 4 C 2.798429 2.435534 1.411729 0.000000 5 C 2.425407 2.808500 2.431670 1.397538 0.000000 6 C 1.398842 2.425399 2.797352 2.419568 1.398519 7 H 4.070187 2.682548 2.178755 3.432772 4.601817 8 H 1.089550 2.156684 3.406381 3.887916 3.411189 9 H 2.158859 1.088133 2.163371 3.423761 3.896612 10 C 3.789704 2.521309 1.480570 2.475988 3.764768 11 C 4.297822 3.788816 2.493770 1.503938 2.542481 12 H 3.411491 3.897851 3.421507 2.161267 1.089365 13 H 2.159157 3.410298 3.886093 3.405566 2.157964 14 H 4.865101 4.205724 2.867373 2.183226 3.285750 15 H 4.867279 4.618117 3.444747 2.196708 2.702047 16 H 4.478985 3.267765 2.164697 2.852625 4.186529 17 O 4.882230 4.187383 2.900223 2.393707 3.489212 18 S 4.769741 3.735429 2.644767 3.002186 4.235820 19 O 6.108801 4.954243 3.852214 4.255971 5.570112 6 7 8 9 10 6 C 0.000000 7 H 4.851569 0.000000 8 H 2.159381 4.763754 0.000000 9 H 3.411066 2.457679 2.483950 0.000000 10 C 4.273529 1.102979 4.671644 2.754756 0.000000 11 C 3.814326 3.895864 5.386562 4.655373 2.796483 12 H 2.159599 5.556571 4.308689 4.985958 4.634915 13 H 1.088817 5.921864 2.485001 4.307753 5.361485 14 H 4.499492 3.909911 5.940452 4.960927 2.842434 15 H 4.088086 4.986801 5.937465 5.569837 3.892843 16 H 4.845758 1.749388 5.383827 3.503893 1.106589 17 O 4.601880 3.694203 5.924102 4.887996 2.716199 18 S 4.974752 2.444418 5.684557 4.086008 1.845913 19 O 6.368685 2.968776 7.001455 5.131356 2.648711 11 12 13 14 15 11 C 0.000000 12 H 2.771449 0.000000 13 H 4.694490 2.484216 0.000000 14 H 1.106624 3.522876 5.403599 0.000000 15 H 1.108696 2.477230 4.779943 1.803294 0.000000 16 H 2.837610 4.946814 5.920594 2.446342 3.926739 17 O 1.432287 3.791893 5.509767 2.079548 1.993797 18 S 2.717864 4.875650 5.987308 3.098458 3.582871 19 O 3.663079 6.151434 7.400195 3.695335 4.480648 16 17 18 19 16 H 0.000000 17 O 2.994586 0.000000 18 S 2.470255 1.703202 0.000000 19 O 2.835020 2.587022 1.457916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700102 0.7233359 0.5948470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7379185324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752831111394E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.95D-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 -0.000871315 0.000154774 0.000972485 2 6 -0.000580652 -0.000017455 -0.000189423 3 6 -0.000138410 -0.000275506 -0.000960789 4 6 -0.000005278 -0.000215245 -0.000772051 5 6 -0.000179157 -0.000040702 -0.000029823 6 6 -0.000667771 0.000225760 0.000979481 7 1 -0.000025748 -0.000030274 -0.000164644 8 1 -0.000084609 0.000042716 0.000164338 9 1 -0.000059846 -0.000002924 -0.000027496 10 6 -0.000126551 -0.000576778 -0.001143959 11 6 -0.000018738 -0.000220695 -0.000575512 12 1 0.000001370 -0.000002033 -0.000004342 13 1 -0.000053248 0.000030794 0.000160678 14 1 -0.000033470 -0.000015834 -0.000042430 15 1 0.000001205 -0.000020228 -0.000055262 16 1 -0.000044953 -0.000125194 -0.000089858 17 8 0.000428942 -0.000106997 -0.000183302 18 16 0.002031446 0.000194261 0.000135784 19 8 0.000426783 0.001001560 0.001826126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031446 RMS 0.000535648 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009660482 at pt 36 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 7.52927 # 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 -2.875461 -1.105092 -0.306643 2 6 0 -1.631700 -1.559659 0.138912 3 6 0 -0.622814 -0.636226 0.441906 4 6 0 -0.873600 0.747523 0.319203 5 6 0 -2.127148 1.193242 -0.108889 6 6 0 -3.123293 0.265996 -0.430810 7 1 0 0.903201 -2.152864 0.781947 8 1 0 -3.654460 -1.822949 -0.561476 9 1 0 -1.445259 -2.626958 0.239720 10 6 0 0.751384 -1.060315 0.794298 11 6 0 0.274854 1.688269 0.559377 12 1 0 -2.324329 2.259942 -0.208973 13 1 0 -4.093047 0.613059 -0.783817 14 1 0 0.628801 1.666979 1.607759 15 1 0 0.055984 2.737080 0.273968 16 1 0 1.045997 -0.747621 1.814330 17 8 0 1.357782 1.346179 -0.312780 18 16 0 1.837356 -0.279126 -0.477092 19 8 0 3.202535 -0.433809 0.011256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419624 1.400852 0.000000 4 C 2.798448 2.435222 1.411634 0.000000 5 C 2.425164 2.808085 2.431738 1.397609 0.000000 6 C 1.398829 2.425376 2.797862 2.419815 1.398472 7 H 4.069538 2.681625 2.178196 3.432695 4.601416 8 H 1.089539 2.156715 3.406752 3.887942 3.411001 9 H 2.158719 1.088141 2.163403 3.423483 3.896208 10 C 3.790526 2.521501 1.480693 2.476805 3.765662 11 C 4.298529 3.789562 2.494572 1.503874 2.541899 12 H 3.411267 3.897449 3.421489 2.161248 1.089378 13 H 2.159226 3.410332 3.886596 3.405815 2.157985 14 H 4.860984 4.204589 2.868886 2.182426 3.281243 15 H 4.867522 4.618277 3.445020 2.196477 2.701125 16 H 4.472600 3.261365 2.163536 2.855821 4.187431 17 O 4.891740 4.193438 2.902109 2.395174 3.494238 18 S 4.787685 3.748810 2.650380 3.006223 4.245084 19 O 6.123211 4.965246 3.854831 4.255027 5.573800 6 7 8 9 10 6 C 0.000000 7 H 4.851218 0.000000 8 H 2.159376 4.762972 0.000000 9 H 3.410952 2.456428 2.483730 0.000000 10 C 4.274706 1.103116 4.672386 2.754482 0.000000 11 C 3.814543 3.898546 5.387437 4.656411 2.799461 12 H 2.159485 5.556233 4.308538 4.985567 4.635803 13 H 1.088802 5.921524 2.485142 4.307682 5.362755 14 H 4.494076 3.917711 5.935612 4.960963 2.848662 15 H 4.087880 4.988724 5.937947 5.570261 3.895450 16 H 4.842629 1.749547 5.375415 3.495378 1.106815 17 O 4.610939 3.694370 5.935300 4.893681 2.717453 18 S 4.990726 2.443096 5.705309 4.098988 1.845541 19 O 6.379753 2.972550 7.019694 5.144326 2.648359 11 12 13 14 15 11 C 0.000000 12 H 2.770005 0.000000 13 H 4.694552 2.484156 0.000000 14 H 1.106722 3.517540 5.396872 0.000000 15 H 1.108768 2.475234 4.779627 1.803394 0.000000 16 H 2.846600 4.949575 5.917060 2.459069 3.936494 17 O 1.431927 3.795218 5.520043 2.079133 1.993378 18 S 2.717779 4.882456 6.004978 3.097504 3.582580 19 O 3.657180 6.152318 7.413069 3.685952 4.474856 16 17 18 19 16 H 0.000000 17 O 3.000967 0.000000 18 S 2.469079 1.702530 0.000000 19 O 2.828464 2.583887 1.458123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2797347 0.7208437 0.5926410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6522776658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755625056076E-01 A.U. after 12 cycles NFock= 11 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=1.26D-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=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000763040 0.000144128 0.000868721 2 6 -0.000515892 -0.000005678 -0.000184951 3 6 -0.000126351 -0.000236947 -0.000874408 4 6 -0.000027211 -0.000184028 -0.000658247 5 6 -0.000185377 -0.000028537 0.000042095 6 6 -0.000601353 0.000209205 0.000911006 7 1 -0.000023314 -0.000022235 -0.000159060 8 1 -0.000072658 0.000038424 0.000144980 9 1 -0.000052714 -0.000001677 -0.000027666 10 6 -0.000103974 -0.000520530 -0.001096170 11 6 -0.000017226 -0.000202374 -0.000532490 12 1 -0.000002142 -0.000000834 0.000005464 13 1 -0.000046783 0.000027701 0.000147107 14 1 -0.000022525 -0.000016382 -0.000040044 15 1 0.000000653 -0.000017470 -0.000048465 16 1 -0.000039271 -0.000118758 -0.000090317 17 8 0.000278485 -0.000126566 -0.000332969 18 16 0.001976212 0.000239364 0.000119719 19 8 0.000344481 0.000823191 0.001805694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976212 RMS 0.000502494 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010193129 at pt 71 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 7.79841 # 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 -2.884574 -1.103220 -0.296690 2 6 0 -1.637350 -1.560037 0.136742 3 6 0 -0.623984 -0.638709 0.431699 4 6 0 -0.873653 0.745380 0.311833 5 6 0 -2.129307 1.193356 -0.107940 6 6 0 -3.130510 0.268284 -0.420038 7 1 0 0.900065 -2.159157 0.759463 8 1 0 -3.667730 -1.819599 -0.542731 9 1 0 -1.452146 -2.627732 0.235709 10 6 0 0.749984 -1.066367 0.781051 11 6 0 0.274674 1.685912 0.553040 12 1 0 -2.324823 2.260418 -0.207534 13 1 0 -4.102712 0.617264 -0.764269 14 1 0 0.626247 1.664617 1.602300 15 1 0 0.055931 2.734722 0.267316 16 1 0 1.041513 -0.763475 1.805168 17 8 0 1.359768 1.344944 -0.316417 18 16 0 1.845991 -0.277930 -0.476773 19 8 0 3.206054 -0.426873 0.028010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420038 1.400984 0.000000 4 C 2.798468 2.434920 1.411525 0.000000 5 C 2.424936 2.807679 2.431803 1.397697 0.000000 6 C 1.398829 2.425343 2.798350 2.420053 1.398417 7 H 4.068654 2.680522 2.177594 3.432606 4.600959 8 H 1.089527 2.156733 3.407111 3.887964 3.410819 9 H 2.158572 1.088149 2.163441 3.423205 3.895812 10 C 3.791160 2.521549 1.480787 2.477659 3.766560 11 C 4.299087 3.790162 2.495230 1.503808 2.541384 12 H 3.411060 3.897052 3.421462 2.161244 1.089388 13 H 2.159296 3.410348 3.887075 3.406058 2.158003 14 H 4.857257 4.203584 2.870312 2.181743 3.277207 15 H 4.867697 4.618355 3.445192 2.196268 2.700351 16 H 4.466250 3.254914 2.162375 2.859117 4.188468 17 O 4.899830 4.198450 2.903417 2.396320 3.498584 18 S 4.805391 3.762162 2.656362 3.010902 4.254846 19 O 6.136662 4.975384 3.857075 4.254262 5.577607 6 7 8 9 10 6 C 0.000000 7 H 4.850693 0.000000 8 H 2.159379 4.761907 0.000000 9 H 3.410838 2.454949 2.483518 0.000000 10 C 4.275762 1.103259 4.672896 2.754022 0.000000 11 C 3.814686 3.901061 5.388124 4.657266 2.802311 12 H 2.159371 5.555864 4.308398 4.985181 4.636727 13 H 1.088788 5.920984 2.485275 4.307604 5.363888 14 H 4.489188 3.925124 5.931202 4.961002 2.854476 15 H 4.087686 4.990474 5.938323 5.570566 3.897937 16 H 4.839612 1.749696 5.367029 3.486688 1.107044 17 O 4.618715 3.694262 5.944854 4.898352 2.718583 18 S 5.006708 2.441736 5.725576 4.111801 1.845261 19 O 6.390307 2.975469 7.036642 5.156136 2.647320 11 12 13 14 15 11 C 0.000000 12 H 2.768739 0.000000 13 H 4.694553 2.484109 0.000000 14 H 1.106798 3.512732 5.390793 0.000000 15 H 1.108824 2.473547 4.779342 1.803487 0.000000 16 H 2.855759 4.952485 5.913670 2.471685 3.946358 17 O 1.431658 3.798178 5.528904 2.078874 1.993043 18 S 2.717761 4.889927 6.022549 3.095773 3.582465 19 O 3.651370 6.153666 7.425361 3.675339 4.469477 16 17 18 19 16 H 0.000000 17 O 3.007962 0.000000 18 S 2.467832 1.701719 0.000000 19 O 2.820785 2.582002 1.458342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891228 0.7184388 0.5905252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5711466318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758226338847E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-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 -0.000666480 0.000135548 0.000772086 2 6 -0.000456161 0.000002447 -0.000189604 3 6 -0.000113158 -0.000204910 -0.000797437 4 6 -0.000038761 -0.000158173 -0.000562066 5 6 -0.000182511 -0.000017443 0.000104303 6 6 -0.000540459 0.000195767 0.000854503 7 1 -0.000021449 -0.000015863 -0.000151903 8 1 -0.000062660 0.000034395 0.000127126 9 1 -0.000046274 -0.000000750 -0.000029127 10 6 -0.000086214 -0.000474930 -0.001040115 11 6 -0.000009223 -0.000185489 -0.000498973 12 1 -0.000004259 0.000000161 0.000013987 13 1 -0.000040854 0.000025088 0.000136324 14 1 -0.000013168 -0.000016146 -0.000038517 15 1 0.000000721 -0.000015312 -0.000043417 16 1 -0.000034654 -0.000112385 -0.000089338 17 8 0.000165771 -0.000146851 -0.000452354 18 16 0.001889501 0.000246308 0.000113416 19 8 0.000260293 0.000708539 0.001771105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889501 RMS 0.000472735 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010793315 at pt 71 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.06758 # 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 -2.893122 -1.101329 -0.287262 2 6 0 -1.642651 -1.560324 0.134319 3 6 0 -0.625096 -0.641016 0.421730 4 6 0 -0.873812 0.743403 0.305119 5 6 0 -2.131591 1.193573 -0.106191 6 6 0 -3.137432 0.270604 -0.409196 7 1 0 0.897011 -2.165233 0.736591 8 1 0 -3.680073 -1.816272 -0.525178 9 1 0 -1.458529 -2.628410 0.231147 10 6 0 0.748683 -1.072285 0.767664 11 6 0 0.274633 1.683600 0.546660 12 1 0 -2.325674 2.260998 -0.204784 13 1 0 -4.111965 0.621441 -0.744799 14 1 0 0.624829 1.662146 1.596435 15 1 0 0.055958 2.732456 0.260886 16 1 0 1.037372 -0.779443 1.795750 17 8 0 1.360892 1.343443 -0.321334 18 16 0 1.854728 -0.276683 -0.476468 19 8 0 3.209082 -0.420361 0.045552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420433 1.401124 0.000000 4 C 2.798492 2.434633 1.411408 0.000000 5 C 2.424724 2.807286 2.431860 1.397797 0.000000 6 C 1.398840 2.425299 2.798807 2.420281 1.398356 7 H 4.067589 2.679278 2.176967 3.432513 4.600467 8 H 1.089514 2.156742 3.407454 3.887985 3.410647 9 H 2.158421 1.088156 2.163484 3.422935 3.895428 10 C 3.791630 2.521465 1.480856 2.478540 3.767455 11 C 4.299526 3.790652 2.495788 1.503742 2.540916 12 H 3.410870 3.896666 3.421427 2.161249 1.089396 13 H 2.159364 3.410345 3.887523 3.406293 2.158016 14 H 4.853976 4.202803 2.871724 2.181172 3.273584 15 H 4.867796 4.618360 3.445289 2.196079 2.699681 16 H 4.459969 3.248484 2.161225 2.862457 4.189570 17 O 4.906598 4.202470 2.904199 2.397164 3.502312 18 S 4.822647 3.775243 2.662523 3.016022 4.264916 19 O 6.149096 4.984648 3.858902 4.253440 5.581273 6 7 8 9 10 6 C 0.000000 7 H 4.850038 0.000000 8 H 2.159389 4.760624 0.000000 9 H 3.410724 2.453279 2.483315 0.000000 10 C 4.276710 1.103404 4.673205 2.753390 0.000000 11 C 3.814762 3.903453 5.388659 4.657985 2.805079 12 H 2.159260 5.555484 4.308269 4.984805 4.637683 13 H 1.088774 5.920297 2.485399 4.307519 5.364900 14 H 4.484814 3.932205 5.927294 4.961175 2.859950 15 H 4.087477 4.992096 5.938582 5.570766 3.900353 16 H 4.836669 1.749838 5.358732 3.477956 1.107275 17 O 4.625325 3.693940 5.952872 4.902039 2.719643 18 S 5.022521 2.440359 5.745149 4.124198 1.845042 19 O 6.400193 2.977883 7.052288 5.166867 2.645754 11 12 13 14 15 11 C 0.000000 12 H 2.767607 0.000000 13 H 4.694495 2.484069 0.000000 14 H 1.106853 3.508344 5.385319 0.000000 15 H 1.108866 2.472102 4.779055 1.803571 0.000000 16 H 2.865061 4.955450 5.910375 2.484204 3.956313 17 O 1.431461 3.800824 5.536495 2.078749 1.992785 18 S 2.717757 4.897897 6.039872 3.093321 3.582483 19 O 3.645375 6.155150 7.436917 3.663391 4.464170 16 17 18 19 16 H 0.000000 17 O 3.015518 0.000000 18 S 2.466539 1.700809 0.000000 19 O 2.812198 2.580972 1.458569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981631 0.7161498 0.5885223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4960975612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760659732620E-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=9.30D-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 -0.000581652 0.000129051 0.000683300 2 6 -0.000402875 0.000008241 -0.000198907 3 6 -0.000100081 -0.000178280 -0.000728698 4 6 -0.000044029 -0.000136839 -0.000480113 5 6 -0.000174125 -0.000007473 0.000157127 6 6 -0.000485337 0.000184881 0.000805907 7 1 -0.000019966 -0.000010850 -0.000143851 8 1 -0.000054308 0.000030771 0.000110917 9 1 -0.000040684 0.000000030 -0.000031194 10 6 -0.000072014 -0.000437084 -0.000979727 11 6 0.000001724 -0.000170692 -0.000471689 12 1 -0.000005370 0.000000930 0.000021284 13 1 -0.000035409 0.000022871 0.000127418 14 1 -0.000005289 -0.000015483 -0.000037611 15 1 0.000001155 -0.000013657 -0.000039598 16 1 -0.000030931 -0.000106132 -0.000087314 17 8 0.000079677 -0.000167964 -0.000546042 18 16 0.001788394 0.000229766 0.000115124 19 8 0.000181120 0.000637912 0.001723668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788394 RMS 0.000445632 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011442686 at pt 71 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.33676 # 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 -2.901113 -1.099409 -0.278401 2 6 0 -1.647600 -1.560530 0.131589 3 6 0 -0.626140 -0.643174 0.412010 4 6 0 -0.874025 0.741570 0.299025 5 6 0 -2.133936 1.193896 -0.103671 6 6 0 -3.144044 0.272969 -0.398278 7 1 0 0.894014 -2.171114 0.713568 8 1 0 -3.691524 -1.812952 -0.508874 9 1 0 -1.464420 -2.629008 0.225941 10 6 0 0.747466 -1.078096 0.754268 11 6 0 0.274766 1.681331 0.540217 12 1 0 -2.326782 2.261688 -0.200764 13 1 0 -4.120804 0.625621 -0.725351 14 1 0 0.624503 1.659633 1.590179 15 1 0 0.056105 2.730262 0.254584 16 1 0 1.033514 -0.795455 1.786188 17 8 0 1.361273 1.341646 -0.327424 18 16 0 1.863461 -0.275485 -0.476142 19 8 0 3.211592 -0.414009 0.063723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420810 1.401271 0.000000 4 C 2.798519 2.434362 1.411286 0.000000 5 C 2.424528 2.806908 2.431912 1.397904 0.000000 6 C 1.398859 2.425247 2.799236 2.420496 1.398291 7 H 4.066392 2.677930 2.176329 3.432425 4.599962 8 H 1.089501 2.156742 3.407784 3.888005 3.410484 9 H 2.158268 1.088164 2.163532 3.422675 3.895059 10 C 3.791963 2.521271 1.480908 2.479448 3.768352 11 C 4.299867 3.791059 2.496275 1.503677 2.540478 12 H 3.410697 3.896293 3.421388 2.161261 1.089402 13 H 2.159430 3.410329 3.887944 3.406518 2.158025 14 H 4.851172 4.202307 2.873170 2.180712 3.270324 15 H 4.867811 4.618293 3.445331 2.195908 2.699083 16 H 4.453786 3.242131 2.160094 2.865800 4.190683 17 O 4.912136 4.205548 2.904493 2.397725 3.505478 18 S 4.839330 3.787905 2.668730 3.021443 4.275160 19 O 6.160518 4.993081 3.860312 4.252411 5.584626 6 7 8 9 10 6 C 0.000000 7 H 4.849294 0.000000 8 H 2.159405 4.759181 0.000000 9 H 3.410609 2.451461 2.483121 0.000000 10 C 4.277567 1.103549 4.673347 2.752616 0.000000 11 C 3.814776 3.905746 5.389069 4.658601 2.807793 12 H 2.159150 5.555111 4.308148 4.984440 4.638668 13 H 1.088761 5.919511 2.485514 4.307428 5.365815 14 H 4.480931 3.938998 5.923931 4.961571 2.865140 15 H 4.087233 4.993620 5.938719 5.570869 3.902724 16 H 4.833779 1.749975 5.350570 3.469289 1.107507 17 O 4.630871 3.693437 5.959460 4.904778 2.720656 18 S 5.038052 2.438985 5.763917 4.136035 1.844868 19 O 6.409328 2.980081 7.066677 5.176642 2.643820 11 12 13 14 15 11 C 0.000000 12 H 2.766571 0.000000 13 H 4.694382 2.484034 0.000000 14 H 1.106891 3.504287 5.380409 0.000000 15 H 1.108897 2.470841 4.778740 1.803645 0.000000 16 H 2.874476 4.958396 5.907139 2.496631 3.966335 17 O 1.431322 3.803191 5.542942 2.078737 1.992598 18 S 2.717732 4.906242 6.056858 3.090207 3.582598 19 O 3.639017 6.156532 7.447651 3.650081 4.458695 16 17 18 19 16 H 0.000000 17 O 3.023571 0.000000 18 S 2.465222 1.699830 0.000000 19 O 2.802929 2.580504 1.458801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068582 0.7139894 0.5866437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4279127838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762944578602E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507810 0.000124175 0.000602763 2 6 -0.000356281 0.000012504 -0.000209712 3 6 -0.000087739 -0.000156004 -0.000667176 4 6 -0.000045451 -0.000119253 -0.000409986 5 6 -0.000162567 0.000001265 0.000201073 6 6 -0.000435705 0.000175767 0.000762645 7 1 -0.000018731 -0.000006908 -0.000135445 8 1 -0.000047320 0.000027595 0.000096387 9 1 -0.000035931 0.000000753 -0.000033396 10 6 -0.000060462 -0.000405008 -0.000918185 11 6 0.000013576 -0.000158008 -0.000448540 12 1 -0.000005762 0.000001450 0.000027406 13 1 -0.000030444 0.000020951 0.000119773 14 1 0.000001241 -0.000014608 -0.000037133 15 1 0.000001787 -0.000012402 -0.000036638 16 1 -0.000027920 -0.000100073 -0.000084607 17 8 0.000013183 -0.000189012 -0.000617707 18 16 0.001682693 0.000200671 0.000122211 19 8 0.000109641 0.000596145 0.001666267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682693 RMS 0.000420828 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012122090 at pt 71 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.60596 # 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 -2.908569 -1.097453 -0.270120 2 6 0 -1.652207 -1.560664 0.128527 3 6 0 -0.627109 -0.645204 0.402545 4 6 0 -0.874255 0.739864 0.293516 5 6 0 -2.136288 1.194320 -0.100421 6 6 0 -3.150338 0.275388 -0.387290 7 1 0 0.891053 -2.176820 0.690565 8 1 0 -3.702135 -1.809627 -0.493829 9 1 0 -1.469854 -2.629536 0.220050 10 6 0 0.746319 -1.083821 0.740958 11 6 0 0.275092 1.679100 0.533701 12 1 0 -2.328063 2.262487 -0.195539 13 1 0 -4.129231 0.629825 -0.705904 14 1 0 0.625203 1.657125 1.583556 15 1 0 0.056401 2.728121 0.248344 16 1 0 1.029892 -0.811457 1.776567 17 8 0 1.361009 1.339533 -0.334576 18 16 0 1.872119 -0.274397 -0.475769 19 8 0 3.213577 -0.407628 0.082375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397115 0.000000 3 C 2.421171 1.401421 0.000000 4 C 2.798545 2.434103 1.411163 0.000000 5 C 2.424343 2.806544 2.431963 1.398015 0.000000 6 C 1.398883 2.425190 2.799644 2.420700 1.398223 7 H 4.065105 2.676511 2.175688 3.432347 4.599461 8 H 1.089488 2.156737 3.408101 3.888022 3.410329 9 H 2.158112 1.088171 2.163584 3.422424 3.894703 10 C 3.792186 2.520988 1.480950 2.480381 3.769253 11 C 4.300125 3.791401 2.496709 1.503613 2.540055 12 H 3.410535 3.895932 3.421347 2.161276 1.089406 13 H 2.159493 3.410303 3.888343 3.406731 2.158028 14 H 4.848852 4.202128 2.874681 2.180355 3.267385 15 H 4.867738 4.618157 3.445328 2.195752 2.698530 16 H 4.447718 3.235893 2.158988 2.869113 4.191768 17 O 4.916539 4.207741 2.904332 2.398022 3.508134 18 S 4.855378 3.800070 2.674897 3.027060 4.285480 19 O 6.170963 5.000748 3.861324 4.251081 5.587549 6 7 8 9 10 6 C 0.000000 7 H 4.848498 0.000000 8 H 2.159425 4.757626 0.000000 9 H 3.410494 2.449534 2.482933 0.000000 10 C 4.278355 1.103691 4.673354 2.751727 0.000000 11 C 3.814735 3.907958 5.389376 4.659137 2.810470 12 H 2.159044 5.554758 4.308035 4.984088 4.639680 13 H 1.088748 5.918668 2.485621 4.307332 5.366655 14 H 4.477515 3.945535 5.921128 4.962245 2.870092 15 H 4.086943 4.995062 5.938734 5.570883 3.905068 16 H 4.830924 1.750112 5.342576 3.460763 1.107737 17 O 4.635454 3.692764 5.964730 4.906618 2.721628 18 S 5.053233 2.437629 5.781830 4.147243 1.844726 19 O 6.417671 2.982289 7.079879 5.185591 2.641652 11 12 13 14 15 11 C 0.000000 12 H 2.765601 0.000000 13 H 4.694216 2.484002 0.000000 14 H 1.106913 3.500489 5.376023 0.000000 15 H 1.108918 2.469719 4.778384 1.803707 0.000000 16 H 2.883976 4.961270 5.903940 2.508969 3.976401 17 O 1.431232 3.805316 5.548361 2.078822 1.992479 18 S 2.717660 4.914859 6.073449 3.086486 3.582776 19 O 3.632192 6.157639 7.457514 3.635440 4.452890 16 17 18 19 16 H 0.000000 17 O 3.032049 0.000000 18 S 2.463899 1.698806 0.000000 19 O 2.793179 2.580393 1.459036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152142 0.7119613 0.5848938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3668725252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765096655464E-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=1.25D-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=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443892 0.000120401 0.000530583 2 6 -0.000315961 0.000015704 -0.000219937 3 6 -0.000076447 -0.000137264 -0.000612007 4 6 -0.000044452 -0.000104733 -0.000349984 5 6 -0.000149298 0.000008642 0.000236671 6 6 -0.000391101 0.000167688 0.000723129 7 1 -0.000017658 -0.000003794 -0.000127084 8 1 -0.000041455 0.000024854 0.000083516 9 1 -0.000031934 0.000001464 -0.000035419 10 6 -0.000050865 -0.000377339 -0.000857842 11 6 0.000025157 -0.000147158 -0.000428237 12 1 -0.000005652 0.000001724 0.000032417 13 1 -0.000025943 0.000019241 0.000112998 14 1 0.000006551 -0.000013637 -0.000036940 15 1 0.000002500 -0.000011446 -0.000034295 16 1 -0.000025452 -0.000094281 -0.000081507 17 8 -0.000038106 -0.000208840 -0.000670187 18 16 0.001577763 0.000166545 0.000132233 19 8 0.000046246 0.000572229 0.001601893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601893 RMS 0.000398056 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012814880 at pt 71 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.87516 # 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 -2.915522 -1.095459 -0.262414 2 6 0 -1.656496 -1.560732 0.125131 3 6 0 -0.628003 -0.647126 0.393334 4 6 0 -0.874475 0.738264 0.288551 5 6 0 -2.138609 1.194839 -0.096496 6 6 0 -3.156313 0.277862 -0.376244 7 1 0 0.888120 -2.182365 0.667697 8 1 0 -3.711968 -1.806290 -0.480013 9 1 0 -1.474872 -2.630002 0.213479 10 6 0 0.745237 -1.089474 0.727799 11 6 0 0.275617 1.676902 0.527109 12 1 0 -2.329447 2.263391 -0.189194 13 1 0 -4.137250 0.634063 -0.686454 14 1 0 0.626849 1.654660 1.576593 15 1 0 0.056858 2.726018 0.242112 16 1 0 1.026462 -0.827414 1.766946 17 8 0 1.360192 1.337097 -0.342670 18 16 0 1.880655 -0.273457 -0.475333 19 8 0 3.215041 -0.401090 0.101382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421518 1.401573 0.000000 4 C 2.798567 2.433854 1.411040 0.000000 5 C 2.424168 2.806194 2.432016 1.398126 0.000000 6 C 1.398910 2.425131 2.800037 2.420890 1.398151 7 H 4.063761 2.675046 2.175054 3.432283 4.598977 8 H 1.089475 2.156725 3.408407 3.888034 3.410179 9 H 2.157955 1.088178 2.163639 3.422182 3.894361 10 C 3.792322 2.520637 1.480988 2.481337 3.770162 11 C 4.300314 3.791691 2.497104 1.503550 2.539637 12 H 3.410384 3.895584 3.421309 2.161295 1.089410 13 H 2.159555 3.410269 3.888728 3.406933 2.158028 14 H 4.847008 4.202279 2.876278 2.180094 3.264724 15 H 4.867574 4.617953 3.445287 2.195610 2.698007 16 H 4.441777 3.229795 2.157908 2.872380 4.192804 17 O 4.919908 4.209116 2.903749 2.398077 3.510334 18 S 4.870763 3.811701 2.680964 3.032794 4.295800 19 O 6.180477 5.007715 3.861963 4.249389 5.589966 6 7 8 9 10 6 C 0.000000 7 H 4.847676 0.000000 8 H 2.159446 4.755994 0.000000 9 H 3.410380 2.447534 2.482747 0.000000 10 C 4.279090 1.103829 4.673255 2.750751 0.000000 11 C 3.814644 3.910097 5.389597 4.659613 2.813122 12 H 2.158939 5.554434 4.307927 4.983747 4.640717 13 H 1.088736 5.917798 2.485720 4.307233 5.367436 14 H 4.474535 3.951849 5.918879 4.963229 2.874846 15 H 4.086600 4.996433 5.938630 5.570814 3.907396 16 H 4.828096 1.750251 5.334768 3.452427 1.107967 17 O 4.639173 3.691924 5.968798 4.907623 2.722557 18 S 5.068019 2.436303 5.798882 4.157803 1.844609 19 O 6.425205 2.984663 7.091972 5.193833 2.639357 11 12 13 14 15 11 C 0.000000 12 H 2.764673 0.000000 13 H 4.694001 2.483974 0.000000 14 H 1.106921 3.496890 5.372117 0.000000 15 H 1.108929 2.468704 4.777976 1.803756 0.000000 16 H 2.893538 4.964039 5.900764 2.521234 3.986494 17 O 1.431183 3.807231 5.552865 2.078992 1.992424 18 S 2.717523 4.923660 6.089609 3.082217 3.582990 19 O 3.624846 6.158347 7.466486 3.619543 4.446654 16 17 18 19 16 H 0.000000 17 O 3.040882 0.000000 18 S 2.462586 1.697753 0.000000 19 O 2.783116 2.580492 1.459273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232376 0.7100644 0.5832727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3129409836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000119 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767128953289E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=4.77D-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=1.37D-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 -0.000388761 0.000117294 0.000466648 2 6 -0.000281228 0.000018116 -0.000228296 3 6 -0.000066292 -0.000121451 -0.000562550 4 6 -0.000041886 -0.000092676 -0.000298842 5 6 -0.000135226 0.000014571 0.000264504 6 6 -0.000351029 0.000160065 0.000686368 7 1 -0.000016689 -0.000001297 -0.000119024 8 1 -0.000036508 0.000022514 0.000072242 9 1 -0.000028591 0.000002179 -0.000037071 10 6 -0.000042792 -0.000353129 -0.000800171 11 6 0.000035751 -0.000137760 -0.000409967 12 1 -0.000005198 0.000001770 0.000036374 13 1 -0.000021875 0.000017672 0.000106843 14 1 0.000010758 -0.000012625 -0.000036911 15 1 0.000003210 -0.000010715 -0.000032413 16 1 -0.000023400 -0.000088825 -0.000078246 17 8 -0.000077024 -0.000226418 -0.000705787 18 16 0.001476193 0.000132252 0.000143207 19 8 -0.000009411 0.000558463 0.001533092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533092 RMS 0.000377025 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013515661 at pt 95 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.14438 # 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 -2.922008 -1.093427 -0.255258 2 6 0 -1.660492 -1.560740 0.121418 3 6 0 -0.628821 -0.648957 0.384370 4 6 0 -0.874665 0.736755 0.284080 5 6 0 -2.140868 1.195442 -0.091958 6 6 0 -3.161976 0.280389 -0.365157 7 1 0 0.885207 -2.187763 0.645030 8 1 0 -3.721092 -1.802937 -0.467363 9 1 0 -1.479523 -2.630412 0.206265 10 6 0 0.744211 -1.095071 0.714827 11 6 0 0.276337 1.674732 0.520441 12 1 0 -2.330876 2.264386 -0.181828 13 1 0 -4.144869 0.638336 -0.667009 14 1 0 0.629344 1.652267 1.569321 15 1 0 0.057479 2.723941 0.235845 16 1 0 1.023194 -0.843308 1.757361 17 8 0 1.358905 1.334341 -0.351581 18 16 0 1.889038 -0.272679 -0.474822 19 8 0 3.215993 -0.394319 0.120634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421855 1.401727 0.000000 4 C 2.798582 2.433611 1.410919 0.000000 5 C 2.423998 2.805857 2.432074 1.398238 0.000000 6 C 1.398940 2.425071 2.800420 2.421068 1.398078 7 H 4.062384 2.673557 2.174430 3.432235 4.598517 8 H 1.089463 2.156710 3.408704 3.888040 3.410032 9 H 2.157796 1.088185 2.163696 3.421947 3.894030 10 C 3.792390 2.520233 1.481025 2.482314 3.771078 11 C 4.300445 3.791940 2.497470 1.503488 2.539219 12 H 3.410240 3.895248 3.421277 2.161314 1.089413 13 H 2.159614 3.410233 3.889103 3.407124 2.158025 14 H 4.845618 4.202759 2.877971 2.179919 3.262302 15 H 4.867322 4.617684 3.445215 2.195479 2.697498 16 H 4.435968 3.223847 2.156857 2.875591 4.193778 17 O 4.922352 4.209748 2.902783 2.397918 3.512138 18 S 4.885488 3.822795 2.686896 3.038576 4.306055 19 O 6.189111 5.014044 3.862252 4.247296 5.591824 6 7 8 9 10 6 C 0.000000 7 H 4.846848 0.000000 8 H 2.159469 4.754314 0.000000 9 H 3.410269 2.445485 2.482563 0.000000 10 C 4.279784 1.103960 4.673070 2.749709 0.000000 11 C 3.814509 3.912175 5.389748 4.660045 2.815759 12 H 2.158837 5.554144 4.307824 4.983418 4.641777 13 H 1.088724 5.916920 2.485812 4.307132 5.368172 14 H 4.471953 3.957981 5.917163 4.964532 2.879448 15 H 4.086201 4.997740 5.938412 5.570668 3.909715 16 H 4.825290 1.750395 5.327151 3.444304 1.108194 17 O 4.642130 3.690913 5.971792 4.907864 2.723438 18 S 5.082387 2.435014 5.815093 4.167732 1.844511 19 O 6.431929 2.987306 7.103035 5.201472 2.637011 11 12 13 14 15 11 C 0.000000 12 H 2.763772 0.000000 13 H 4.693743 2.483950 0.000000 14 H 1.106918 3.493439 5.368644 0.000000 15 H 1.108933 2.467769 4.777513 1.803794 0.000000 16 H 2.903153 4.966689 5.897603 2.533451 3.996609 17 O 1.431168 3.808975 5.556569 2.079231 1.992428 18 S 2.717308 4.932568 6.105320 3.077461 3.583210 19 O 3.616959 6.158567 7.474561 3.602494 4.439936 16 17 18 19 16 H 0.000000 17 O 3.049999 0.000000 18 S 2.461289 1.696686 0.000000 19 O 2.772875 2.580703 1.459511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309344 0.7082944 0.5817771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2658683823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769051978580E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-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 -0.000341289 0.000114474 0.000410667 2 6 -0.000251389 0.000019927 -0.000234128 3 6 -0.000057264 -0.000108069 -0.000518162 4 6 -0.000038322 -0.000082625 -0.000255577 5 6 -0.000120956 0.000019030 0.000285151 6 6 -0.000314992 0.000152552 0.000651722 7 1 -0.000015795 0.000000763 -0.000111418 8 1 -0.000032302 0.000020529 0.000062479 9 1 -0.000025797 0.000002893 -0.000038254 10 6 -0.000035894 -0.000331689 -0.000746046 11 6 0.000044960 -0.000129443 -0.000393197 12 1 -0.000004513 0.000001616 0.000039339 13 1 -0.000018204 0.000016201 0.000101151 14 1 0.000013971 -0.000011593 -0.000036942 15 1 0.000003861 -0.000010143 -0.000030890 16 1 -0.000021673 -0.000083733 -0.000075002 17 8 -0.000105549 -0.000241006 -0.000726485 18 16 0.001379525 0.000100626 0.000154082 19 8 -0.000058379 0.000549692 0.001461510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461510 RMS 0.000357440 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014238335 at pt 95 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.41361 # 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 -2.928067 -1.091359 -0.248612 2 6 0 -1.664224 -1.560694 0.117415 3 6 0 -0.629565 -0.650711 0.375640 4 6 0 -0.874809 0.735320 0.280052 5 6 0 -2.143041 1.196116 -0.086876 6 6 0 -3.167336 0.282961 -0.354042 7 1 0 0.882311 -2.193027 0.622588 8 1 0 -3.729579 -1.799569 -0.455791 9 1 0 -1.483857 -2.630768 0.198465 10 6 0 0.743237 -1.100622 0.702054 11 6 0 0.277242 1.672591 0.513695 12 1 0 -2.332302 2.265458 -0.173552 13 1 0 -4.152101 0.642639 -0.647579 14 1 0 0.632584 1.649973 1.561770 15 1 0 0.058261 2.721880 0.229502 16 1 0 1.020060 -0.859136 1.747830 17 8 0 1.357232 1.331282 -0.361183 18 16 0 1.897252 -0.272063 -0.474231 19 8 0 3.216443 -0.387275 0.140043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422184 1.401880 0.000000 4 C 2.798591 2.433373 1.410802 0.000000 5 C 2.423833 2.805530 2.432139 1.398349 0.000000 6 C 1.398972 2.425011 2.800796 2.421236 1.398002 7 H 4.060991 2.672057 2.173820 3.432204 4.598085 8 H 1.089452 2.156691 3.408994 3.888038 3.409887 9 H 2.157637 1.088191 2.163755 3.421717 3.893711 10 C 3.792403 2.519789 1.481064 2.483313 3.772004 11 C 4.300528 3.792157 2.497817 1.503425 2.538795 12 H 3.410101 3.894923 3.421252 2.161334 1.089415 13 H 2.159672 3.410194 3.889472 3.407305 2.158019 14 H 4.844649 4.203554 2.879769 2.179822 3.260078 15 H 4.866985 4.617354 3.445117 2.195358 2.696994 16 H 4.430284 3.218046 2.155832 2.878749 4.194689 17 O 4.923987 4.209724 2.901476 2.397574 3.513606 18 S 4.899577 3.833370 2.692668 3.044353 4.316197 19 O 6.196918 5.019794 3.862212 4.244781 5.593092 6 7 8 9 10 6 C 0.000000 7 H 4.846026 0.000000 8 H 2.159491 4.752604 0.000000 9 H 3.410159 2.443410 2.482379 0.000000 10 C 4.280446 1.104086 4.672816 2.748617 0.000000 11 C 3.814335 3.914201 5.389843 4.660444 2.818393 12 H 2.158738 5.553887 4.307724 4.983100 4.642857 13 H 1.088712 5.916049 2.485898 4.307030 5.368873 14 H 4.469725 3.963973 5.915941 4.966152 2.883943 15 H 4.085746 4.998989 5.938085 5.570452 3.912035 16 H 4.822503 1.750545 5.319721 3.436396 1.108420 17 O 4.644431 3.689730 5.973845 4.907427 2.724265 18 S 5.096327 2.433767 5.830510 4.177070 1.844427 19 O 6.437854 2.990278 7.113143 5.208598 2.634667 11 12 13 14 15 11 C 0.000000 12 H 2.762882 0.000000 13 H 4.693446 2.483930 0.000000 14 H 1.106906 3.490087 5.365552 0.000000 15 H 1.108930 2.466894 4.776992 1.803821 0.000000 16 H 2.912819 4.969218 5.894452 2.545661 4.006752 17 O 1.431183 3.810585 5.559586 2.079526 1.992486 18 S 2.717004 4.941513 6.120572 3.072281 3.583410 19 O 3.608541 6.158239 7.481745 3.584413 4.432715 16 17 18 19 16 H 0.000000 17 O 3.059339 0.000000 18 S 2.460016 1.695616 0.000000 19 O 2.762558 2.580955 1.459750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383105 0.7066449 0.5804017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2252670213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770873947036E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300389 0.000111624 0.000362156 2 6 -0.000225810 0.000021275 -0.000237160 3 6 -0.000049309 -0.000096675 -0.000478271 4 6 -0.000034171 -0.000074267 -0.000219303 5 6 -0.000106909 0.000022063 0.000299167 6 6 -0.000282514 0.000144995 0.000618775 7 1 -0.000014953 0.000002534 -0.000104332 8 1 -0.000028692 0.000018851 0.000054121 9 1 -0.000023458 0.000003586 -0.000038936 10 6 -0.000029913 -0.000312476 -0.000695816 11 6 0.000052569 -0.000121883 -0.000377550 12 1 -0.000003684 0.000001295 0.000041396 13 1 -0.000014892 0.000014800 0.000095819 14 1 0.000016295 -0.000010548 -0.000036930 15 1 0.000004419 -0.000009677 -0.000029651 16 1 -0.000020202 -0.000079010 -0.000071900 17 8 -0.000125202 -0.000252102 -0.000734072 18 16 0.001288027 0.000073099 0.000164092 19 8 -0.000101211 0.000542517 0.001388394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388394 RMS 0.000338977 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014990274 at pt 95 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.68284 # 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 -2.933743 -1.089260 -0.242427 2 6 0 -1.667724 -1.560599 0.113156 3 6 0 -0.630239 -0.652401 0.367124 4 6 0 -0.874895 0.733946 0.276408 5 6 0 -2.145108 1.196846 -0.081318 6 6 0 -3.172405 0.285569 -0.342909 7 1 0 0.879433 -2.198169 0.600364 8 1 0 -3.737501 -1.796186 -0.445185 9 1 0 -1.487922 -2.631075 0.190148 10 6 0 0.742310 -1.106142 0.689477 11 6 0 0.278316 1.670477 0.506870 12 1 0 -2.333686 2.266589 -0.164480 13 1 0 -4.158960 0.646964 -0.628169 14 1 0 0.636458 1.647803 1.553969 15 1 0 0.059191 2.719827 0.223047 16 1 0 1.017038 -0.874912 1.738356 17 8 0 1.355252 1.327942 -0.371353 18 16 0 1.905289 -0.271597 -0.473560 19 8 0 3.216402 -0.379943 0.159539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422505 1.402034 0.000000 4 C 2.798593 2.433139 1.410689 0.000000 5 C 2.423671 2.805213 2.432210 1.398458 0.000000 6 C 1.399004 2.424954 2.801169 2.421394 1.397925 7 H 4.059592 2.670557 2.173225 3.432188 4.597681 8 H 1.089441 2.156670 3.409277 3.888030 3.409744 9 H 2.157478 1.088198 2.163814 3.421492 3.893400 10 C 3.792373 2.519313 1.481108 2.484331 3.772938 11 C 4.300572 3.792352 2.498152 1.503363 2.538361 12 H 3.409966 3.894606 3.421233 2.161353 1.089416 13 H 2.159728 3.410155 3.889837 3.407478 2.158012 14 H 4.844057 4.204645 2.881677 2.179791 3.258012 15 H 4.866566 4.616964 3.444996 2.195242 2.696488 16 H 4.424717 3.212380 2.154834 2.881862 4.195541 17 O 4.924933 4.209133 2.899876 2.397077 3.514801 18 S 4.913067 3.843459 2.698270 3.050080 4.326187 19 O 6.203949 5.025015 3.861861 4.241829 5.593752 6 7 8 9 10 6 C 0.000000 7 H 4.845215 0.000000 8 H 2.159513 4.750878 0.000000 9 H 3.410051 2.441322 2.482195 0.000000 10 C 4.281083 1.104205 4.672507 2.747487 0.000000 11 C 3.814128 3.916185 5.389893 4.660822 2.821037 12 H 2.158640 5.553664 4.307625 4.982789 4.643953 13 H 1.088701 5.915190 2.485979 4.306927 5.369545 14 H 4.467804 3.969875 5.915167 4.968078 2.888384 15 H 4.085234 5.000185 5.937658 5.570170 3.914364 16 H 4.819732 1.750705 5.312461 3.428685 1.108643 17 O 4.646184 3.688373 5.975095 4.906397 2.725036 18 S 5.109842 2.432565 5.845191 4.185872 1.844354 19 O 6.442997 2.993609 7.122373 5.215285 2.632362 11 12 13 14 15 11 C 0.000000 12 H 2.761994 0.000000 13 H 4.693113 2.483912 0.000000 14 H 1.106886 3.486792 5.362783 0.000000 15 H 1.108921 2.466062 4.776414 1.803837 0.000000 16 H 2.922546 4.971636 5.891307 2.557916 4.016937 17 O 1.431222 3.812101 5.562033 2.079865 1.992593 18 S 2.716604 4.950437 6.135370 3.066741 3.583567 19 O 3.599613 6.157320 7.488056 3.565431 4.424996 16 17 18 19 16 H 0.000000 17 O 3.068847 0.000000 18 S 2.458770 1.694554 0.000000 19 O 2.752245 2.581201 1.459990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453727 0.7051087 0.5791391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1906536255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772601004682E-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 -0.000265119 0.000108597 0.000320509 2 6 -0.000203832 0.000022255 -0.000237362 3 6 -0.000042346 -0.000086983 -0.000442352 4 6 -0.000029779 -0.000067232 -0.000189226 5 6 -0.000093288 0.000023778 0.000307205 6 6 -0.000253219 0.000137250 0.000587172 7 1 -0.000014155 0.000004139 -0.000097770 8 1 -0.000025562 0.000017424 0.000047039 9 1 -0.000021496 0.000004245 -0.000039116 10 6 -0.000024680 -0.000295054 -0.000649458 11 6 0.000058470 -0.000114829 -0.000362692 12 1 -0.000002772 0.000000848 0.000042618 13 1 -0.000011889 0.000013446 0.000090772 14 1 0.000017832 -0.000009493 -0.000036795 15 1 0.000004858 -0.000009277 -0.000028631 16 1 -0.000018943 -0.000074641 -0.000069028 17 8 -0.000137233 -0.000259500 -0.000730262 18 16 0.001201773 0.000050216 0.000172964 19 8 -0.000138620 0.000534810 0.001314412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314412 RMS 0.000321352 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015798842 at pt 95 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.95208 # 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 -2.939079 -1.087135 -0.236642 2 6 0 -1.671021 -1.560462 0.108678 3 6 0 -0.630846 -0.654040 0.358799 4 6 0 -0.874914 0.732618 0.273088 5 6 0 -2.147057 1.197617 -0.075356 6 6 0 -3.177201 0.288202 -0.331762 7 1 0 0.876570 -2.203201 0.578324 8 1 0 -3.744931 -1.792789 -0.435422 9 1 0 -1.491765 -2.631335 0.181387 10 6 0 0.741425 -1.111642 0.677076 11 6 0 0.279542 1.668392 0.499962 12 1 0 -2.334995 2.267762 -0.154727 13 1 0 -4.165466 0.651300 -0.608777 14 1 0 0.640859 1.645779 1.545945 15 1 0 0.060256 2.717776 0.216443 16 1 0 1.014108 -0.890660 1.728926 17 8 0 1.353038 1.324349 -0.381973 18 16 0 1.913147 -0.271265 -0.472808 19 8 0 3.215881 -0.372328 0.179069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396874 0.000000 3 C 2.422821 1.402186 0.000000 4 C 2.798589 2.432907 1.410580 0.000000 5 C 2.423510 2.804903 2.432287 1.398566 0.000000 6 C 1.399036 2.424897 2.801539 2.421544 1.397847 7 H 4.058195 2.669063 2.172646 3.432185 4.597301 8 H 1.089431 2.156647 3.409555 3.888016 3.409601 9 H 2.157318 1.088204 2.163874 3.421271 3.893097 10 C 3.792307 2.518812 1.481158 2.485368 3.773879 11 C 4.300585 3.792532 2.498484 1.503300 2.537913 12 H 3.409833 3.894296 3.421222 2.161372 1.089417 13 H 2.159783 3.410116 3.890200 3.407644 2.158003 14 H 4.843799 4.206009 2.883698 2.179815 3.256062 15 H 4.866071 4.616520 3.444856 2.195132 2.695972 16 H 4.419248 3.206830 2.153860 2.884944 4.196344 17 O 4.925307 4.208065 2.898027 2.396460 3.515785 18 S 4.926004 3.853105 2.703699 3.055720 4.335994 19 O 6.210257 5.029755 3.861214 4.238437 5.593797 6 7 8 9 10 6 C 0.000000 7 H 4.844420 0.000000 8 H 2.159535 4.749146 0.000000 9 H 3.409944 2.439235 2.482010 0.000000 10 C 4.281699 1.104317 4.672153 2.746327 0.000000 11 C 3.813890 3.918139 5.389908 4.661188 2.823702 12 H 2.158543 5.553469 4.307527 4.982485 4.645064 13 H 1.088689 5.914348 2.486055 4.306824 5.370192 14 H 4.466137 3.975738 5.914788 4.970292 2.892821 15 H 4.084665 5.001334 5.937136 5.569829 3.916710 16 H 4.816973 1.750875 5.305346 3.421144 1.108864 17 O 4.647493 3.686842 5.975676 4.904867 2.725749 18 S 5.122942 2.431408 5.859205 4.194201 1.844288 19 O 6.447383 2.997312 7.130794 5.221595 2.630119 11 12 13 14 15 11 C 0.000000 12 H 2.761098 0.000000 13 H 4.692747 2.483896 0.000000 14 H 1.106861 3.483511 5.360277 0.000000 15 H 1.108908 2.465260 4.775777 1.803844 0.000000 16 H 2.932352 4.973959 5.888165 2.570277 4.027189 17 O 1.431283 3.813562 5.564021 2.080236 1.992743 18 S 2.716104 4.959288 6.149728 3.060905 3.583663 19 O 3.590209 6.155787 7.493518 3.545680 4.416799 16 17 18 19 16 H 0.000000 17 O 3.078480 0.000000 18 S 2.457551 1.693505 0.000000 19 O 2.741994 2.581407 1.460231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521282 0.7036777 0.5779815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1614910054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000212 -0.000168 -0.000190 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774237520336E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-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 -0.000234583 0.000105239 0.000285043 2 6 -0.000184943 0.000022935 -0.000234880 3 6 -0.000036269 -0.000078671 -0.000409878 4 6 -0.000025392 -0.000061281 -0.000164567 5 6 -0.000080284 0.000024315 0.000309890 6 6 -0.000226727 0.000129326 0.000556634 7 1 -0.000013390 0.000005675 -0.000091698 8 1 -0.000022817 0.000016195 0.000041095 9 1 -0.000019843 0.000004853 -0.000038825 10 6 -0.000020056 -0.000279041 -0.000606721 11 6 0.000062658 -0.000108099 -0.000348330 12 1 -0.000001823 0.000000312 0.000043087 13 1 -0.000009151 0.000012128 0.000085956 14 1 0.000018687 -0.000008434 -0.000036474 15 1 0.000005167 -0.000008914 -0.000027772 16 1 -0.000017863 -0.000070594 -0.000066437 17 8 -0.000142771 -0.000263182 -0.000716706 18 16 0.001120516 0.000031971 0.000180610 19 8 -0.000171116 0.000525268 0.001239973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239973 RMS 0.000304316 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016689913 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.22133 # 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 -2.944116 -1.084988 -0.231197 2 6 0 -1.674146 -1.560288 0.104017 3 6 0 -0.631391 -0.655638 0.350636 4 6 0 -0.874858 0.731326 0.270034 5 6 0 -2.148879 1.198416 -0.069055 6 6 0 -3.181741 0.290850 -0.320605 7 1 0 0.873721 -2.208131 0.556418 8 1 0 -3.751937 -1.789381 -0.426375 9 1 0 -1.495427 -2.631551 0.172256 10 6 0 0.740579 -1.117134 0.664821 11 6 0 0.280901 1.666337 0.492966 12 1 0 -2.336203 2.268959 -0.144404 13 1 0 -4.171641 0.655635 -0.589396 14 1 0 0.645678 1.643920 1.537721 15 1 0 0.061437 2.715724 0.209659 16 1 0 1.011251 -0.906412 1.719524 17 8 0 1.350662 1.320535 -0.392935 18 16 0 1.920832 -0.271048 -0.471976 19 8 0 3.214893 -0.364443 0.198592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423132 1.402338 0.000000 4 C 2.798581 2.432677 1.410475 0.000000 5 C 2.423350 2.804599 2.432370 1.398672 0.000000 6 C 1.399068 2.424842 2.801908 2.421689 1.397768 7 H 4.056805 2.667582 2.172083 3.432194 4.596943 8 H 1.089422 2.156622 3.409829 3.887999 3.409458 9 H 2.157158 1.088210 2.163934 3.421054 3.892798 10 C 3.792211 2.518290 1.481213 2.486423 3.774827 11 C 4.300574 3.792704 2.498820 1.503238 2.537449 12 H 3.409700 3.893992 3.421216 2.161390 1.089418 13 H 2.159837 3.410077 3.890562 3.407804 2.157993 14 H 4.843824 4.207617 2.885835 2.179883 3.254190 15 H 4.865502 4.616025 3.444701 2.195024 2.695441 16 H 4.413857 3.201370 2.152908 2.888012 4.197110 17 O 4.925223 4.206610 2.895978 2.395754 3.516617 18 S 4.938440 3.862353 2.708955 3.061244 4.345597 19 O 6.215891 5.034053 3.860286 4.234605 5.593229 6 7 8 9 10 6 C 0.000000 7 H 4.843640 0.000000 8 H 2.159554 4.747415 0.000000 9 H 3.409838 2.437155 2.481824 0.000000 10 C 4.282298 1.104424 4.671759 2.745142 0.000000 11 C 3.813626 3.920073 5.389894 4.661549 2.826403 12 H 2.158448 5.553297 4.307429 4.982187 4.646189 13 H 1.088678 5.913521 2.486128 4.306720 5.370818 14 H 4.464673 3.981615 5.914749 4.972774 2.897306 15 H 4.084041 5.002439 5.936525 5.569432 3.919083 16 H 4.814223 1.751057 5.298347 3.413734 1.109083 17 O 4.648457 3.685137 5.975719 4.902923 2.726405 18 S 5.135648 2.430294 5.872625 4.202123 1.844225 19 O 6.451039 3.001385 7.138471 5.227580 2.627954 11 12 13 14 15 11 C 0.000000 12 H 2.760186 0.000000 13 H 4.692351 2.483881 0.000000 14 H 1.106832 3.480206 5.357975 0.000000 15 H 1.108891 2.464475 4.775081 1.803843 0.000000 16 H 2.942260 4.976209 5.885021 2.582807 4.037537 17 O 1.431360 3.815004 5.565656 2.080629 1.992931 18 S 2.715502 4.968027 6.163664 3.054833 3.583682 19 O 3.580368 6.153627 7.498158 3.525288 4.408156 16 17 18 19 16 H 0.000000 17 O 3.088200 0.000000 18 S 2.456359 1.692477 0.000000 19 O 2.731850 2.581553 1.460473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585844 0.7023436 0.5769202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1372190194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775786421423E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-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=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208011 0.000101489 0.000255015 2 6 -0.000168641 0.000023361 -0.000229933 3 6 -0.000030988 -0.000071489 -0.000380344 4 6 -0.000021216 -0.000056175 -0.000144567 5 6 -0.000067981 0.000023839 0.000307863 6 6 -0.000202717 0.000121218 0.000526907 7 1 -0.000012655 0.000007215 -0.000086061 8 1 -0.000020384 0.000015114 0.000036147 9 1 -0.000018440 0.000005401 -0.000038100 10 6 -0.000015926 -0.000264110 -0.000567227 11 6 0.000065195 -0.000101563 -0.000334197 12 1 -0.000000873 -0.000000278 0.000042890 13 1 -0.000006635 0.000010834 0.000081318 14 1 0.000018960 -0.000007379 -0.000035925 15 1 0.000005346 -0.000008566 -0.000027018 16 1 -0.000016935 -0.000066825 -0.000064153 17 8 -0.000142867 -0.000263282 -0.000694984 18 16 0.001043865 0.000018050 0.000187039 19 8 -0.000199099 0.000513147 0.001165331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165331 RMS 0.000287675 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017690387 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.49059 # 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 -2.948894 -1.082827 -0.226029 2 6 0 -1.677125 -1.560083 0.099209 3 6 0 -0.631877 -0.657204 0.342607 4 6 0 -0.874724 0.730057 0.267187 5 6 0 -2.150567 1.199228 -0.062478 6 6 0 -3.186042 0.293502 -0.309434 7 1 0 0.870885 -2.212970 0.534585 8 1 0 -3.758583 -1.785965 -0.417914 9 1 0 -1.498948 -2.631727 0.162825 10 6 0 0.739768 -1.122632 0.652679 11 6 0 0.282373 1.664315 0.485877 12 1 0 -2.337292 2.270165 -0.133612 13 1 0 -4.177506 0.659961 -0.570018 14 1 0 0.650816 1.642243 1.529320 15 1 0 0.062714 2.713665 0.202664 16 1 0 1.008450 -0.922206 1.710122 17 8 0 1.348186 1.316531 -0.404144 18 16 0 1.928351 -0.270924 -0.471066 19 8 0 3.213449 -0.356311 0.218081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423441 1.402489 0.000000 4 C 2.798569 2.432448 1.410375 0.000000 5 C 2.423189 2.804298 2.432458 1.398776 0.000000 6 C 1.399099 2.424788 2.802277 2.421830 1.397688 7 H 4.055425 2.666115 2.171534 3.432210 4.596602 8 H 1.089413 2.156596 3.410100 3.887978 3.409315 9 H 2.156999 1.088216 2.163994 3.420839 3.892503 10 C 3.792089 2.517750 1.481276 2.487498 3.775781 11 C 4.300544 3.792873 2.499166 1.503176 2.536966 12 H 3.409567 3.893691 3.421216 2.161407 1.089419 13 H 2.159889 3.410039 3.890924 3.407960 2.157982 14 H 4.844086 4.209444 2.888087 2.179986 3.252357 15 H 4.864865 4.615481 3.444532 2.194916 2.694891 16 H 4.408520 3.195972 2.151975 2.891086 4.197854 17 O 4.924789 4.204853 2.893773 2.394988 3.517353 18 S 4.950429 3.871254 2.714046 3.066629 4.354981 19 O 6.220894 5.037947 3.859090 4.230339 5.592055 6 7 8 9 10 6 C 0.000000 7 H 4.842874 0.000000 8 H 2.159573 4.745689 0.000000 9 H 3.409733 2.435092 2.481637 0.000000 10 C 4.282883 1.104525 4.671332 2.743934 0.000000 11 C 3.813338 3.921997 5.389860 4.661914 2.829153 12 H 2.158352 5.553143 4.307329 4.981891 4.647325 13 H 1.088667 5.912709 2.486199 4.306615 5.371425 14 H 4.463361 3.987555 5.914992 4.975501 2.901887 15 H 4.083362 5.003504 5.935832 5.568985 3.921491 16 H 4.811477 1.751252 5.291429 3.406411 1.109300 17 O 4.649170 3.683261 5.975347 4.900650 2.727007 18 S 5.147982 2.429221 5.885524 4.209702 1.844164 19 O 6.453992 3.005821 7.145462 5.233283 2.625875 11 12 13 14 15 11 C 0.000000 12 H 2.759252 0.000000 13 H 4.691925 2.483867 0.000000 14 H 1.106802 3.476841 5.355818 0.000000 15 H 1.108872 2.463698 4.774328 1.803836 0.000000 16 H 2.952296 4.978412 5.881873 2.595572 4.048013 17 O 1.431450 3.816459 5.567035 2.081033 1.993148 18 S 2.714799 4.976618 6.177202 3.048581 3.583613 19 O 3.570133 6.150837 7.502008 3.504377 4.399105 16 17 18 19 16 H 0.000000 17 O 3.097982 0.000000 18 S 2.455193 1.691474 0.000000 19 O 2.721846 2.581622 1.460716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647483 0.7010984 0.5759467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1172809172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777249537660E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-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=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184717 0.000097308 0.000229681 2 6 -0.000154498 0.000023577 -0.000222789 3 6 -0.000026403 -0.000065217 -0.000353270 4 6 -0.000017403 -0.000051719 -0.000128494 5 6 -0.000056445 0.000022524 0.000301755 6 6 -0.000180889 0.000112967 0.000497765 7 1 -0.000011943 0.000008814 -0.000080788 8 1 -0.000018203 0.000014137 0.000032051 9 1 -0.000017240 0.000005879 -0.000036993 10 6 -0.000012193 -0.000249975 -0.000530533 11 6 0.000066196 -0.000095133 -0.000320052 12 1 0.000000053 -0.000000892 0.000042108 13 1 -0.000004306 0.000009560 0.000076817 14 1 0.000018751 -0.000006340 -0.000035127 15 1 0.000005400 -0.000008221 -0.000026316 16 1 -0.000016136 -0.000063285 -0.000062181 17 8 -0.000138522 -0.000260033 -0.000666595 18 16 0.000971378 0.000007978 0.000192306 19 8 -0.000222880 0.000498070 0.001090655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090655 RMS 0.000271287 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018830452 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.75985 # 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 -2.953448 -1.080655 -0.221077 2 6 0 -1.679983 -1.559851 0.094288 3 6 0 -0.632311 -0.658747 0.334684 4 6 0 -0.874508 0.728803 0.264493 5 6 0 -2.152118 1.200041 -0.055681 6 6 0 -3.190122 0.296149 -0.298246 7 1 0 0.868061 -2.217723 0.512756 8 1 0 -3.764924 -1.782544 -0.409916 9 1 0 -1.502362 -2.631864 0.153161 10 6 0 0.738988 -1.128145 0.640612 11 6 0 0.283941 1.662327 0.478689 12 1 0 -2.338246 2.271364 -0.122449 13 1 0 -4.183081 0.664265 -0.550628 14 1 0 0.656183 1.640762 1.520762 15 1 0 0.064069 2.711600 0.195435 16 1 0 1.005689 -0.938082 1.700693 17 8 0 1.345668 1.312371 -0.415514 18 16 0 1.935716 -0.270871 -0.470078 19 8 0 3.211558 -0.347959 0.237516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423748 1.402639 0.000000 4 C 2.798555 2.432221 1.410277 0.000000 5 C 2.423027 2.803998 2.432548 1.398879 0.000000 6 C 1.399128 2.424735 2.802646 2.421968 1.397609 7 H 4.054056 2.664666 2.170998 3.432229 4.596272 8 H 1.089404 2.156570 3.410369 3.887955 3.409170 9 H 2.156839 1.088222 2.164054 3.420625 3.892209 10 C 3.791945 2.517193 1.481346 2.488592 3.776740 11 C 4.300501 3.793045 2.499528 1.503114 2.536463 12 H 3.409434 3.893391 3.421219 2.161423 1.089420 13 H 2.159941 3.410001 3.891286 3.408114 2.157971 14 H 4.844538 4.211463 2.890456 2.180113 3.250532 15 H 4.864164 4.614893 3.444354 2.194807 2.694319 16 H 4.403215 3.190607 2.151059 2.894187 4.198591 17 O 4.924102 4.202871 2.891454 2.394190 3.518040 18 S 4.962024 3.879853 2.718980 3.071857 4.364138 19 O 6.225308 5.041466 3.857637 4.225646 5.590286 6 7 8 9 10 6 C 0.000000 7 H 4.842120 0.000000 8 H 2.159591 4.743971 0.000000 9 H 3.409628 2.433049 2.481449 0.000000 10 C 4.283453 1.104621 4.670875 2.742705 0.000000 11 C 3.813028 3.923920 5.389811 4.662287 2.831964 12 H 2.158256 5.552999 4.307229 4.981597 4.648473 13 H 1.088657 5.911910 2.486268 4.306511 5.372015 14 H 4.462155 3.993604 5.915465 4.978451 2.906607 15 H 4.082631 5.004530 5.935062 5.568492 3.923944 16 H 4.808733 1.751461 5.284557 3.399128 1.109515 17 O 4.649715 3.681216 5.974670 4.898128 2.727560 18 S 5.159967 2.428185 5.897972 4.217001 1.844101 19 O 6.456270 3.010606 7.151819 5.238739 2.623887 11 12 13 14 15 11 C 0.000000 12 H 2.758289 0.000000 13 H 4.691471 2.483852 0.000000 14 H 1.106772 3.473385 5.353753 0.000000 15 H 1.108851 2.462920 4.773518 1.803825 0.000000 16 H 2.962489 4.980593 5.878716 2.608633 4.058649 17 O 1.431550 3.817955 5.568246 2.081441 1.993389 18 S 2.713997 4.985034 6.190367 3.042202 3.583449 19 O 3.559545 6.147419 7.505095 3.483055 4.389689 16 17 18 19 16 H 0.000000 17 O 3.107806 0.000000 18 S 2.454051 1.690500 0.000000 19 O 2.712008 2.581606 1.460961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706256 0.6999343 0.5750526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1011413621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778627919384E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164124 0.000092700 0.000208294 2 6 -0.000142121 0.000023614 -0.000213731 3 6 -0.000022432 -0.000059671 -0.000328209 4 6 -0.000014071 -0.000047743 -0.000115644 5 6 -0.000045708 0.000020545 0.000292166 6 6 -0.000160978 0.000104612 0.000469024 7 1 -0.000011251 0.000010512 -0.000075807 8 1 -0.000016221 0.000013230 0.000028675 9 1 -0.000016198 0.000006287 -0.000035553 10 6 -0.000008771 -0.000236396 -0.000496180 11 6 0.000065827 -0.000088759 -0.000305701 12 1 0.000000939 -0.000001507 0.000040825 13 1 -0.000002138 0.000008304 0.000072414 14 1 0.000018151 -0.000005330 -0.000034079 15 1 0.000005340 -0.000007870 -0.000025617 16 1 -0.000015445 -0.000059923 -0.000060512 17 8 -0.000130686 -0.000253743 -0.000632918 18 16 0.000902618 0.000001211 0.000196475 19 8 -0.000242731 0.000479926 0.001016079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016079 RMS 0.000255058 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020144386 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.02911 # 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 -2.957811 -1.078480 -0.216283 2 6 0 -1.682743 -1.559596 0.089285 3 6 0 -0.632695 -0.660273 0.326839 4 6 0 -0.874209 0.727557 0.261903 5 6 0 -2.153530 1.200845 -0.048717 6 6 0 -3.193997 0.298782 -0.287035 7 1 0 0.865248 -2.222393 0.490861 8 1 0 -3.771012 -1.779121 -0.402262 9 1 0 -1.505700 -2.631965 0.143326 10 6 0 0.738235 -1.133683 0.628580 11 6 0 0.285585 1.660377 0.471399 12 1 0 -2.339054 2.272545 -0.111001 13 1 0 -4.188385 0.668538 -0.531214 14 1 0 0.661696 1.639487 1.512064 15 1 0 0.065480 2.709526 0.187952 16 1 0 1.002957 -0.954081 1.691203 17 8 0 1.343158 1.308085 -0.426973 18 16 0 1.942938 -0.270872 -0.469014 19 8 0 3.209231 -0.339417 0.256884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424055 1.402789 0.000000 4 C 2.798540 2.431994 1.410183 0.000000 5 C 2.422864 2.803698 2.432641 1.398982 0.000000 6 C 1.399157 2.424681 2.803015 2.422106 1.397528 7 H 4.052699 2.663235 2.170474 3.432249 4.595947 8 H 1.089396 2.156543 3.410637 3.887932 3.409024 9 H 2.156679 1.088228 2.164113 3.420414 3.891915 10 C 3.791780 2.516621 1.481423 2.489707 3.777706 11 C 4.300449 3.793225 2.499911 1.503052 2.535937 12 H 3.409298 3.893092 3.421225 2.161438 1.089421 13 H 2.159992 3.409962 3.891648 3.408266 2.157959 14 H 4.845138 4.213648 2.892940 2.180258 3.248683 15 H 4.863403 4.614264 3.444167 2.194696 2.693722 16 H 4.397915 3.185243 2.150156 2.897336 4.199338 17 O 4.923252 4.200737 2.889058 2.393382 3.518722 18 S 4.973273 3.888197 2.723766 3.076917 4.373060 19 O 6.229166 5.044635 3.855936 4.220538 5.587934 6 7 8 9 10 6 C 0.000000 7 H 4.841376 0.000000 8 H 2.159608 4.742264 0.000000 9 H 3.409522 2.431033 2.481260 0.000000 10 C 4.284012 1.104712 4.670390 2.741453 0.000000 11 C 3.812697 3.925849 5.389751 4.662675 2.834849 12 H 2.158160 5.552860 4.307126 4.981303 4.649631 13 H 1.088646 5.911119 2.486336 4.306406 5.372589 14 H 4.461011 3.999800 5.916116 4.981601 2.911506 15 H 4.081850 5.005518 5.934222 5.567956 3.926450 16 H 4.805988 1.751684 5.277695 3.391839 1.109730 17 O 4.650167 3.679007 5.973792 4.895429 2.728068 18 S 5.171627 2.427182 5.910034 4.224077 1.844035 19 O 6.457901 3.015725 7.157585 5.243972 2.621991 11 12 13 14 15 11 C 0.000000 12 H 2.757294 0.000000 13 H 4.690990 2.483836 0.000000 14 H 1.106743 3.469813 5.351730 0.000000 15 H 1.108829 2.462135 4.772652 1.803810 0.000000 16 H 2.972867 4.982779 5.875548 2.622050 4.069477 17 O 1.431656 3.819516 5.569367 2.081845 1.993647 18 S 2.713101 4.993255 6.203184 3.035740 3.583186 19 O 3.548647 6.143382 7.507450 3.461426 4.379952 16 17 18 19 16 H 0.000000 17 O 3.117659 0.000000 18 S 2.452932 1.689558 0.000000 19 O 2.702356 2.581502 1.461206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762205 0.6988446 0.5742303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0883003266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779922112504E-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=9.29D-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 -0.000145701 0.000087665 0.000190180 2 6 -0.000131209 0.000023494 -0.000203044 3 6 -0.000018983 -0.000054671 -0.000304748 4 6 -0.000011257 -0.000044120 -0.000105371 5 6 -0.000035817 0.000018063 0.000279668 6 6 -0.000142744 0.000096228 0.000440509 7 1 -0.000010577 0.000012338 -0.000071046 8 1 -0.000014400 0.000012366 0.000025883 9 1 -0.000015278 0.000006623 -0.000033835 10 6 -0.000005609 -0.000223177 -0.000463714 11 6 0.000064253 -0.000082416 -0.000290980 12 1 0.000001765 -0.000002103 0.000039132 13 1 -0.000000106 0.000007067 0.000068075 14 1 0.000017245 -0.000004362 -0.000032795 15 1 0.000005181 -0.000007512 -0.000024883 16 1 -0.000014844 -0.000056691 -0.000059133 17 8 -0.000120228 -0.000244767 -0.000595224 18 16 0.000837145 -0.000002813 0.000199579 19 8 -0.000258834 0.000458788 0.000941748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941748 RMS 0.000238935 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021668779 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.29838 # 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 -2.962009 -1.076306 -0.211595 2 6 0 -1.685424 -1.559324 0.084229 3 6 0 -0.633035 -0.661786 0.319047 4 6 0 -0.873827 0.726311 0.259373 5 6 0 -2.154804 1.201631 -0.041632 6 6 0 -3.197682 0.301392 -0.275799 7 1 0 0.862443 -2.226981 0.468832 8 1 0 -3.776889 -1.775702 -0.394846 9 1 0 -1.508986 -2.632034 0.133376 10 6 0 0.737507 -1.139253 0.616546 11 6 0 0.287291 1.658468 0.464001 12 1 0 -2.339706 2.273695 -0.099347 13 1 0 -4.193436 0.672771 -0.511763 14 1 0 0.667286 1.638428 1.503243 15 1 0 0.066931 2.707445 0.180199 16 1 0 1.000240 -0.970243 1.681619 17 8 0 1.340698 1.303704 -0.438458 18 16 0 1.950028 -0.270905 -0.467873 19 8 0 3.206475 -0.330716 0.276177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.424361 1.402938 0.000000 4 C 2.798526 2.431767 1.410091 0.000000 5 C 2.422698 2.803396 2.432734 1.399083 0.000000 6 C 1.399185 2.424626 2.803385 2.422244 1.397448 7 H 4.051354 2.661825 2.169960 3.432265 4.595621 8 H 1.089388 2.156516 3.410905 3.887910 3.408876 9 H 2.156519 1.088234 2.164172 3.420203 3.891619 10 C 3.791596 2.516031 1.481508 2.490843 3.778676 11 C 4.300392 3.793417 2.500318 1.502991 2.535387 12 H 3.409160 3.892791 3.421232 2.161453 1.089422 13 H 2.160043 3.409924 3.892010 3.408419 2.157947 14 H 4.845847 4.215977 2.895538 2.180412 3.246786 15 H 4.862587 4.613596 3.443973 2.194581 2.693100 16 H 4.392599 3.179853 2.149264 2.900553 4.200111 17 O 4.922317 4.198517 2.886622 2.392586 3.519435 18 S 4.984222 3.896326 2.728415 3.081799 4.381745 19 O 6.232497 5.047474 3.853996 4.215027 5.585015 6 7 8 9 10 6 C 0.000000 7 H 4.840637 0.000000 8 H 2.159624 4.740570 0.000000 9 H 3.409415 2.429048 2.481070 0.000000 10 C 4.284559 1.104799 4.669877 2.740178 0.000000 11 C 3.812348 3.927790 5.389685 4.663082 2.837817 12 H 2.158063 5.552718 4.307021 4.981008 4.650801 13 H 1.088635 5.910334 2.486404 4.306300 5.373147 14 H 4.459891 4.006180 5.916901 4.984931 2.916620 15 H 4.081019 5.006467 5.933316 5.567382 3.929014 16 H 4.803238 1.751922 5.270810 3.384497 1.109943 17 O 4.650589 3.676635 5.972800 4.892620 2.728537 18 S 5.182986 2.426209 5.921768 4.230982 1.843963 19 O 6.458906 3.021162 7.162795 5.249002 2.620188 11 12 13 14 15 11 C 0.000000 12 H 2.756262 0.000000 13 H 4.690482 2.483819 0.000000 14 H 1.106717 3.466102 5.349706 0.000000 15 H 1.108808 2.461338 4.771732 1.803793 0.000000 16 H 2.983457 4.984999 5.872367 2.635876 4.080529 17 O 1.431767 3.821158 5.570465 2.082241 1.993917 18 S 2.712115 5.001262 6.215674 3.029237 3.582823 19 O 3.537480 6.138737 7.509095 3.439578 4.369939 16 17 18 19 16 H 0.000000 17 O 3.127535 0.000000 18 S 2.451833 1.688651 0.000000 19 O 2.692904 2.581309 1.461453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815355 0.6978229 0.5734728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0783002655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781132381557E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129057 0.000082256 0.000174669 2 6 -0.000121435 0.000023246 -0.000191028 3 6 -0.000015992 -0.000050106 -0.000282537 4 6 -0.000009028 -0.000040727 -0.000097086 5 6 -0.000026746 0.000015232 0.000264824 6 6 -0.000125992 0.000087859 0.000412097 7 1 -0.000009919 0.000014310 -0.000066435 8 1 -0.000012704 0.000011527 0.000023569 9 1 -0.000014451 0.000006886 -0.000031880 10 6 -0.000002661 -0.000210172 -0.000432697 11 6 0.000061674 -0.000076101 -0.000275775 12 1 0.000002520 -0.000002666 0.000037093 13 1 0.000001800 0.000005852 0.000063778 14 1 0.000016112 -0.000003447 -0.000031299 15 1 0.000004939 -0.000007145 -0.000024081 16 1 -0.000014314 -0.000053544 -0.000058021 17 8 -0.000107955 -0.000233497 -0.000554627 18 16 0.000774559 -0.000004626 0.000201615 19 8 -0.000271349 0.000434865 0.000867820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867820 RMS 0.000222897 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023449766 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.56765 # 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 -2.966067 -1.074140 -0.206963 2 6 0 -1.688041 -1.559037 0.079147 3 6 0 -0.633334 -0.663292 0.311286 4 6 0 -0.873362 0.725062 0.256864 5 6 0 -2.155938 1.202391 -0.034468 6 6 0 -3.201189 0.303973 -0.264532 7 1 0 0.859647 -2.231486 0.446600 8 1 0 -3.782591 -1.772292 -0.387571 9 1 0 -1.512242 -2.632073 0.123364 10 6 0 0.736800 -1.144862 0.604473 11 6 0 0.289042 1.656603 0.456495 12 1 0 -2.340197 2.274806 -0.087558 13 1 0 -4.198246 0.676956 -0.492268 14 1 0 0.672890 1.637590 1.494315 15 1 0 0.068402 2.705356 0.172166 16 1 0 0.997531 -0.986606 1.671909 17 8 0 1.338326 1.299258 -0.449918 18 16 0 1.956998 -0.270955 -0.466656 19 8 0 3.203296 -0.321889 0.295391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424669 1.403088 0.000000 4 C 2.798513 2.431542 1.410001 0.000000 5 C 2.422531 2.803091 2.432826 1.399185 0.000000 6 C 1.399211 2.424569 2.803755 2.422385 1.397367 7 H 4.050022 2.660436 2.169454 3.432272 4.595289 8 H 1.089380 2.156489 3.411173 3.887890 3.408727 9 H 2.156358 1.088240 2.164230 3.419992 3.891320 10 C 3.791392 2.515425 1.481599 2.492000 3.779652 11 C 4.300333 3.793625 2.500755 1.502931 2.534814 12 H 3.409018 3.892486 3.421239 2.161467 1.089424 13 H 2.160093 3.409884 3.892372 3.408573 2.157935 14 H 4.846631 4.218427 2.898248 2.180570 3.244818 15 H 4.861721 4.612895 3.443774 2.194461 2.692451 16 H 4.387246 3.174407 2.148382 2.903859 4.200928 17 O 4.921365 4.196267 2.884177 2.391820 3.520208 18 S 4.994908 3.904275 2.732936 3.086497 4.390191 19 O 6.235325 5.049998 3.851823 4.209124 5.581543 6 7 8 9 10 6 C 0.000000 7 H 4.839901 0.000000 8 H 2.159640 4.738889 0.000000 9 H 3.409307 2.427098 2.480880 0.000000 10 C 4.285096 1.104883 4.669338 2.738878 0.000000 11 C 3.811981 3.929748 5.389616 4.663511 2.840878 12 H 2.157964 5.552566 4.306914 4.980709 4.651983 13 H 1.088625 5.909550 2.486472 4.306193 5.373690 14 H 4.458762 4.012772 5.917779 4.988420 2.921976 15 H 4.080143 5.007374 5.932351 5.566774 3.931644 16 H 4.800483 1.752175 5.263870 3.377056 1.110155 17 O 4.651037 3.674102 5.971775 4.889760 2.728973 18 S 5.194062 2.425262 5.933224 4.237762 1.843885 19 O 6.459307 3.026899 7.167477 5.253841 2.618476 11 12 13 14 15 11 C 0.000000 12 H 2.755189 0.000000 13 H 4.689948 2.483800 0.000000 14 H 1.106694 3.462233 5.347644 0.000000 15 H 1.108787 2.460525 4.770762 1.803776 0.000000 16 H 2.994285 4.987280 5.869173 2.650159 4.091833 17 O 1.431878 3.822896 5.571596 2.082622 1.994194 18 S 2.711044 5.009041 6.227858 3.022728 3.582361 19 O 3.526083 6.133498 7.510055 3.417592 4.359697 16 17 18 19 16 H 0.000000 17 O 3.137429 0.000000 18 S 2.450753 1.687780 0.000000 19 O 2.683664 2.581030 1.461701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865707 0.6968639 0.5727740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707298987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782258882213E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113835 0.000076516 0.000161179 2 6 -0.000112574 0.000022891 -0.000177951 3 6 -0.000013384 -0.000045868 -0.000261267 4 6 -0.000007381 -0.000037484 -0.000090259 5 6 -0.000018520 0.000012184 0.000248128 6 6 -0.000110549 0.000079581 0.000383712 7 1 -0.000009274 0.000016437 -0.000061912 8 1 -0.000011103 0.000010703 0.000021626 9 1 -0.000013688 0.000007080 -0.000029746 10 6 0.000000117 -0.000197259 -0.000402760 11 6 0.000058274 -0.000069829 -0.000260021 12 1 0.000003197 -0.000003184 0.000034785 13 1 0.000003591 0.000004664 0.000059499 14 1 0.000014818 -0.000002596 -0.000029621 15 1 0.000004633 -0.000006773 -0.000023186 16 1 -0.000013841 -0.000050441 -0.000057154 17 8 -0.000094569 -0.000220340 -0.000512126 18 16 0.000714545 -0.000004752 0.000202654 19 8 -0.000280458 0.000408469 0.000794420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794420 RMS 0.000206951 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025551217 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.83691 # 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 -2.970002 -1.071986 -0.202344 2 6 0 -1.690609 -1.558740 0.074066 3 6 0 -0.633595 -0.664793 0.303537 4 6 0 -0.872815 0.723806 0.254343 5 6 0 -2.156935 1.203118 -0.027261 6 6 0 -3.204527 0.306516 -0.253231 7 1 0 0.856857 -2.235902 0.424102 8 1 0 -3.788147 -1.768896 -0.380350 9 1 0 -1.515484 -2.632085 0.113339 10 6 0 0.736113 -1.150513 0.592326 11 6 0 0.290826 1.654784 0.448879 12 1 0 -2.340524 2.275870 -0.075696 13 1 0 -4.202828 0.681083 -0.472720 14 1 0 0.678455 1.636981 1.485295 15 1 0 0.069878 2.703262 0.163848 16 1 0 0.994821 -1.003206 1.662039 17 8 0 1.336072 1.294772 -0.461310 18 16 0 1.963856 -0.271005 -0.465363 19 8 0 3.199702 -0.312968 0.314521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 C 2.424978 1.403238 0.000000 4 C 2.798504 2.431316 1.409912 0.000000 5 C 2.422361 2.802781 2.432916 1.399287 0.000000 6 C 1.399236 2.424511 2.804126 2.422528 1.397285 7 H 4.048701 2.659070 2.168956 3.432266 4.594946 8 H 1.089372 2.156462 3.411443 3.887874 3.408576 9 H 2.156197 1.088247 2.164288 3.419782 3.891016 10 C 3.791168 2.514801 1.481697 2.493182 3.780634 11 C 4.300275 3.793851 2.501223 1.502872 2.534215 12 H 3.408874 3.892178 3.421245 2.161481 1.089425 13 H 2.160143 3.409843 3.892734 3.408729 2.157923 14 H 4.847460 4.220979 2.901067 2.180727 3.242761 15 H 4.860809 4.612162 3.443571 2.194335 2.691775 16 H 4.381835 3.168882 2.147508 2.907274 4.201805 17 O 4.920455 4.194038 2.881749 2.391097 3.521065 18 S 5.005367 3.912078 2.737340 3.091007 4.398396 19 O 6.237668 5.052217 3.849424 4.202846 5.577534 6 7 8 9 10 6 C 0.000000 7 H 4.839164 0.000000 8 H 2.159655 4.737225 0.000000 9 H 3.409196 2.425188 2.480690 0.000000 10 C 4.285621 1.104965 4.668772 2.737549 0.000000 11 C 3.811598 3.931723 5.389548 4.663967 2.844038 12 H 2.157863 5.552398 4.306804 4.980406 4.653177 13 H 1.088614 5.908765 2.486542 4.306085 5.374217 14 H 4.457596 4.019599 5.918713 4.992049 2.927600 15 H 4.079225 5.008235 5.931333 5.566135 3.934342 16 H 4.797724 1.752444 5.256845 3.369474 1.110367 17 O 4.651558 3.671412 5.970782 4.886901 2.729381 18 S 5.204874 2.424338 5.944446 4.244455 1.843798 19 O 6.459121 3.032920 7.171653 5.258493 2.616854 11 12 13 14 15 11 C 0.000000 12 H 2.754074 0.000000 13 H 4.689388 2.483778 0.000000 14 H 1.106676 3.458194 5.345511 0.000000 15 H 1.108768 2.459691 4.769743 1.803758 0.000000 16 H 3.005375 4.989648 5.865968 2.664941 4.103413 17 O 1.431989 3.824736 5.572805 2.082987 1.994471 18 S 2.709895 5.016582 6.239753 3.016244 3.581804 19 O 3.514493 6.127679 7.510348 3.395541 4.349269 16 17 18 19 16 H 0.000000 17 O 3.147342 0.000000 18 S 2.449690 1.686946 0.000000 19 O 2.674645 2.580670 1.461949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913248 0.6959633 0.5721284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652265369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783301789156E-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=5.87D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099786 0.000070530 0.000149195 2 6 -0.000104376 0.000022460 -0.000164085 3 6 -0.000011103 -0.000041913 -0.000240677 4 6 -0.000006314 -0.000034306 -0.000084454 5 6 -0.000011121 0.000009041 0.000230078 6 6 -0.000096286 0.000071433 0.000355295 7 1 -0.000008640 0.000018726 -0.000057419 8 1 -0.000009573 0.000009886 0.000019959 9 1 -0.000012968 0.000007208 -0.000027476 10 6 0.000002753 -0.000184342 -0.000373579 11 6 0.000054242 -0.000063628 -0.000243700 12 1 0.000003790 -0.000003649 0.000032271 13 1 0.000005277 0.000003510 0.000055219 14 1 0.000013419 -0.000001818 -0.000027795 15 1 0.000004280 -0.000006395 -0.000022183 16 1 -0.000013415 -0.000047354 -0.000056509 17 8 -0.000080691 -0.000205689 -0.000468560 18 16 0.000656784 -0.000003685 0.000202692 19 8 -0.000286272 0.000379986 0.000721726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721726 RMS 0.000191118 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028053376 at pt 143 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.10618 # 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 -2.973830 -1.069852 -0.197701 2 6 0 -1.693137 -1.558435 0.069008 3 6 0 -0.633822 -0.666289 0.295786 4 6 0 -0.872189 0.722540 0.251782 5 6 0 -2.157796 1.203806 -0.020044 6 6 0 -3.207705 0.309016 -0.241897 7 1 0 0.854073 -2.240223 0.401281 8 1 0 -3.793580 -1.765522 -0.373108 9 1 0 -1.518726 -2.632072 0.103344 10 6 0 0.735445 -1.156211 0.580076 11 6 0 0.292630 1.653017 0.441153 12 1 0 -2.340683 2.276881 -0.063817 13 1 0 -4.207190 0.685145 -0.453120 14 1 0 0.683938 1.636603 1.476195 15 1 0 0.071343 2.701165 0.155241 16 1 0 0.992107 -1.020073 1.651977 17 8 0 1.333963 1.290273 -0.472598 18 16 0 1.970611 -0.271042 -0.463994 19 8 0 3.195695 -0.303986 0.333567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396432 0.000000 3 C 2.425289 1.403388 0.000000 4 C 2.798499 2.431092 1.409823 0.000000 5 C 2.422188 2.802466 2.433003 1.399390 0.000000 6 C 1.399260 2.424449 2.804496 2.422676 1.397203 7 H 4.047393 2.657728 2.168462 3.432243 4.594585 8 H 1.089364 2.156435 3.411715 3.887861 3.408424 9 H 2.156035 1.088254 2.164346 3.419571 3.890707 10 C 3.790925 2.514157 1.481802 2.494387 3.781623 11 C 4.300222 3.794099 2.501725 1.502815 2.533590 12 H 3.408727 3.891864 3.421248 2.161494 1.089428 13 H 2.160192 3.409799 3.893095 3.408888 2.157911 14 H 4.848308 4.223615 2.903992 2.180878 3.240601 15 H 4.859858 4.611401 3.443365 2.194204 2.691072 16 H 4.376350 3.163251 2.146640 2.910815 4.202759 17 O 4.919638 4.191874 2.879363 2.390429 3.522026 18 S 5.015625 3.919760 2.741634 3.095327 4.406360 19 O 6.239538 5.054138 3.846804 4.196204 5.573002 6 7 8 9 10 6 C 0.000000 7 H 4.838423 0.000000 8 H 2.159670 4.735577 0.000000 9 H 3.409083 2.423322 2.480499 0.000000 10 C 4.286136 1.105044 4.668178 2.736188 0.000000 11 C 3.811199 3.933717 5.389484 4.664453 2.847306 12 H 2.157761 5.552208 4.306691 4.980098 4.654383 13 H 1.088604 5.907974 2.486613 4.305975 5.374730 14 H 4.456367 4.026682 5.919674 4.995802 2.933512 15 H 4.078266 5.009044 5.930268 5.565469 3.937114 16 H 4.794962 1.752729 5.249711 3.361709 1.110577 17 O 4.652187 3.668563 5.969881 4.884090 2.729767 18 S 5.215434 2.423433 5.955470 4.251095 1.843703 19 O 6.458364 3.039209 7.175336 5.262961 2.615318 11 12 13 14 15 11 C 0.000000 12 H 2.752914 0.000000 13 H 4.688803 2.483753 0.000000 14 H 1.106663 3.453973 5.343282 0.000000 15 H 1.108751 2.458836 4.768678 1.803742 0.000000 16 H 3.016749 4.992128 5.862755 2.680260 4.115293 17 O 1.432097 3.826686 5.574131 2.083332 1.994745 18 S 2.708674 5.023874 6.251371 3.009812 3.581157 19 O 3.502746 6.121297 7.509991 3.373487 4.338700 16 17 18 19 16 H 0.000000 17 O 3.157274 0.000000 18 S 2.448642 1.686149 0.000000 19 O 2.665856 2.580235 1.462197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957943 0.6951172 0.5715314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614753129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784261385955E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086659 0.000064337 0.000138250 2 6 -0.000096728 0.000021958 -0.000149699 3 6 -0.000009109 -0.000038137 -0.000220593 4 6 -0.000005782 -0.000031175 -0.000079276 5 6 -0.000004571 0.000005888 0.000211085 6 6 -0.000083069 0.000063527 0.000326841 7 1 -0.000008025 0.000021174 -0.000052908 8 1 -0.000008101 0.000009074 0.000018493 9 1 -0.000012273 0.000007275 -0.000025108 10 6 0.000005307 -0.000171414 -0.000344858 11 6 0.000049720 -0.000057518 -0.000226790 12 1 0.000004293 -0.000004055 0.000029605 13 1 0.000006851 0.000002398 0.000050946 14 1 0.000011973 -0.000001120 -0.000025852 15 1 0.000003899 -0.000006019 -0.000021066 16 1 -0.000013026 -0.000044238 -0.000056059 17 8 -0.000066822 -0.000189984 -0.000424689 18 16 0.000601091 -0.000001804 0.000201822 19 8 -0.000288970 0.000349835 0.000649857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649857 RMS 0.000175438 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031060051 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.37545 # 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 -2.977562 -1.067741 -0.193001 2 6 0 -1.695634 -1.558125 0.063995 3 6 0 -0.634017 -0.667783 0.288019 4 6 0 -0.871485 0.721263 0.249158 5 6 0 -2.158523 1.204453 -0.012846 6 6 0 -3.210730 0.311467 -0.230529 7 1 0 0.851295 -2.244438 0.378082 8 1 0 -3.798906 -1.762176 -0.365779 9 1 0 -1.521978 -2.632038 0.093422 10 6 0 0.734794 -1.161956 0.567693 11 6 0 0.294443 1.651305 0.433320 12 1 0 -2.340675 2.277834 -0.051973 13 1 0 -4.211339 0.689135 -0.433467 14 1 0 0.689301 1.636459 1.467029 15 1 0 0.072785 2.699068 0.146347 16 1 0 0.989385 -1.037238 1.641693 17 8 0 1.332019 1.285782 -0.483754 18 16 0 1.977270 -0.271054 -0.462548 19 8 0 3.191282 -0.294975 0.352528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425603 1.403540 0.000000 4 C 2.798500 2.430868 1.409734 0.000000 5 C 2.422013 2.802143 2.433085 1.399494 0.000000 6 C 1.399283 2.424384 2.804866 2.422828 1.397121 7 H 4.046096 2.656411 2.167972 3.432197 4.594200 8 H 1.089357 2.156408 3.411989 3.887854 3.408270 9 H 2.155873 1.088261 2.164403 3.419360 3.890391 10 C 3.790661 2.513491 1.481913 2.495618 3.782618 11 C 4.300175 3.794371 2.502263 1.502758 2.532940 12 H 3.408576 3.891544 3.421248 2.161507 1.089430 13 H 2.160242 3.409754 3.893456 3.409051 2.157899 14 H 4.849153 4.226321 2.907021 2.181020 3.238327 15 H 4.858871 4.610616 3.443157 2.194067 2.690344 16 H 4.370777 3.157496 2.145778 2.914501 4.203807 17 O 4.918953 4.189811 2.877039 2.389827 3.523103 18 S 5.025706 3.927343 2.745827 3.099455 4.414084 19 O 6.240946 5.055764 3.843965 4.189213 5.567962 6 7 8 9 10 6 C 0.000000 7 H 4.837676 0.000000 8 H 2.159686 4.733949 0.000000 9 H 3.408967 2.421505 2.480308 0.000000 10 C 4.286641 1.105121 4.667555 2.734793 0.000000 11 C 3.810787 3.935727 5.389427 4.664970 2.850684 12 H 2.157655 5.551988 4.306576 4.979785 4.655604 13 H 1.088593 5.907176 2.486687 4.305864 5.375229 14 H 4.455058 4.034032 5.920634 4.999662 2.939728 15 H 4.077271 5.009794 5.929162 5.564779 3.939961 16 H 4.792200 1.753030 5.242443 3.353725 1.110787 17 O 4.652954 3.665558 5.969117 4.881367 2.730136 18 S 5.225754 2.422545 5.966324 4.257709 1.843597 19 O 6.457049 3.045751 7.178536 5.267240 2.613865 11 12 13 14 15 11 C 0.000000 12 H 2.751708 0.000000 13 H 4.688194 2.483724 0.000000 14 H 1.106656 3.449563 5.340934 0.000000 15 H 1.108735 2.457958 4.767571 1.803727 0.000000 16 H 3.028427 4.994747 5.859537 2.696148 4.127493 17 O 1.432200 3.828745 5.575602 2.083655 1.995013 18 S 2.707388 5.030910 6.262722 3.003455 3.580425 19 O 3.490875 6.114370 7.508999 3.351487 4.328029 16 17 18 19 16 H 0.000000 17 O 3.167230 0.000000 18 S 2.447608 1.685389 0.000000 19 O 2.657302 2.579733 1.462446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999751 0.6943228 0.5709794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592069263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000127 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785138126324E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-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 -0.000074303 0.000058027 0.000127961 2 6 -0.000089465 0.000021408 -0.000135014 3 6 -0.000007357 -0.000034539 -0.000200842 4 6 -0.000005743 -0.000028042 -0.000074396 5 6 0.000001151 0.000002813 0.000191509 6 6 -0.000070833 0.000055889 0.000298386 7 1 -0.000007421 0.000023783 -0.000048330 8 1 -0.000006666 0.000008273 0.000017146 9 1 -0.000011591 0.000007290 -0.000022688 10 6 0.000007749 -0.000158432 -0.000316374 11 6 0.000044881 -0.000051547 -0.000209374 12 1 0.000004704 -0.000004401 0.000026861 13 1 0.000008320 0.000001332 0.000046672 14 1 0.000010512 -0.000000511 -0.000023831 15 1 0.000003502 -0.000005649 -0.000019829 16 1 -0.000012668 -0.000041074 -0.000055792 17 8 -0.000053403 -0.000173540 -0.000381081 18 16 0.000547310 0.000000441 0.000200004 19 8 -0.000288680 0.000318478 0.000579011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579011 RMS 0.000159958 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034714508 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.64472 # 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 -2.981206 -1.065660 -0.188216 2 6 0 -1.698105 -1.557814 0.059047 3 6 0 -0.634182 -0.669274 0.280229 4 6 0 -0.870707 0.719976 0.246454 5 6 0 -2.159118 1.205053 -0.005691 6 6 0 -3.213605 0.313865 -0.219129 7 1 0 0.848522 -2.248536 0.354460 8 1 0 -3.804138 -1.758866 -0.358309 9 1 0 -1.525246 -2.631985 0.083609 10 6 0 0.734158 -1.167747 0.555155 11 6 0 0.296257 1.649652 0.425382 12 1 0 -2.340500 2.278727 -0.040204 13 1 0 -4.215279 0.693047 -0.413766 14 1 0 0.694515 1.636553 1.457808 15 1 0 0.074191 2.696974 0.137167 16 1 0 0.986653 -1.054724 1.631158 17 8 0 1.330256 1.281321 -0.494756 18 16 0 1.983838 -0.271030 -0.461026 19 8 0 3.186466 -0.285964 0.371402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425919 1.403694 0.000000 4 C 2.798507 2.430645 1.409645 0.000000 5 C 2.421835 2.801813 2.433163 1.399600 0.000000 6 C 1.399305 2.424315 2.805235 2.422987 1.397038 7 H 4.044812 2.655122 2.167485 3.432124 4.593788 8 H 1.089350 2.156382 3.412266 3.887854 3.408115 9 H 2.155709 1.088268 2.164460 3.419149 3.890068 10 C 3.790377 2.512803 1.482031 2.496876 3.783620 11 C 4.300138 3.794669 2.502839 1.502704 2.532264 12 H 3.408422 3.891217 3.421243 2.161520 1.089434 13 H 2.160291 3.409705 3.893815 3.409219 2.157886 14 H 4.849977 4.229083 2.910149 2.181149 3.235930 15 H 4.857853 4.609811 3.442947 2.193923 2.689592 16 H 4.365105 3.151596 2.144921 2.918347 4.204966 17 O 4.918434 4.187882 2.874794 2.389297 3.524306 18 S 5.035626 3.934844 2.749925 3.103393 4.421565 19 O 6.241897 5.057094 3.840910 4.181887 5.562427 6 7 8 9 10 6 C 0.000000 7 H 4.836918 0.000000 8 H 2.159702 4.732342 0.000000 9 H 3.408847 2.419745 2.480117 0.000000 10 C 4.287135 1.105198 4.666902 2.733359 0.000000 11 C 3.810362 3.937752 5.389379 4.665522 2.854179 12 H 2.157548 5.551732 4.306458 4.979464 4.656840 13 H 1.088583 5.906366 2.486762 4.305751 5.375713 14 H 4.453653 4.041660 5.921573 5.003616 2.946262 15 H 4.076243 5.010477 5.928021 5.564070 3.942885 16 H 4.789443 1.753347 5.235023 3.345488 1.110995 17 O 4.653882 3.662393 5.968531 4.878766 2.730491 18 S 5.235841 2.421671 5.977029 4.264317 1.843482 19 O 6.455186 3.052533 7.181258 5.271325 2.612493 11 12 13 14 15 11 C 0.000000 12 H 2.750453 0.000000 13 H 4.687560 2.483692 0.000000 14 H 1.106655 3.444959 5.338451 0.000000 15 H 1.108723 2.457055 4.766424 1.803715 0.000000 16 H 3.040426 4.997529 5.856322 2.712631 4.140028 17 O 1.432297 3.830912 5.577238 2.083954 1.995270 18 S 2.706043 5.037683 6.273813 2.997191 3.579615 19 O 3.478912 6.106915 7.507381 3.329590 4.317296 16 17 18 19 16 H 0.000000 17 O 3.177213 0.000000 18 S 2.446587 1.684667 0.000000 19 O 2.648991 2.579171 1.462694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038613 0.6935776 0.5704691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581963776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785932671869E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062613 0.000051676 0.000118027 2 6 -0.000082488 0.000020834 -0.000120280 3 6 -0.000005794 -0.000031090 -0.000181337 4 6 -0.000006164 -0.000024903 -0.000069593 5 6 0.000006064 -0.000000109 0.000171715 6 6 -0.000059502 0.000048572 0.000269965 7 1 -0.000006834 0.000026539 -0.000043652 8 1 -0.000005264 0.000007487 0.000015870 9 1 -0.000010908 0.000007252 -0.000020257 10 6 0.000010090 -0.000145413 -0.000287915 11 6 0.000039861 -0.000045756 -0.000191500 12 1 0.000005023 -0.000004688 0.000024085 13 1 0.000009681 0.000000322 0.000042401 14 1 0.000009071 0.000000011 -0.000021760 15 1 0.000003104 -0.000005289 -0.000018476 16 1 -0.000012335 -0.000037841 -0.000055680 17 8 -0.000040780 -0.000156715 -0.000338245 18 16 0.000495276 0.000002746 0.000197243 19 8 -0.000285489 0.000286365 0.000509389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509389 RMS 0.000144729 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039196185 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.91399 # 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 -2.984767 -1.063614 -0.183324 2 6 0 -1.700555 -1.557502 0.054184 3 6 0 -0.634319 -0.670760 0.272409 4 6 0 -0.869857 0.718678 0.243655 5 6 0 -2.159584 1.205606 0.001400 6 6 0 -3.216335 0.316204 -0.207701 7 1 0 0.845754 -2.252502 0.330372 8 1 0 -3.809283 -1.755597 -0.350652 9 1 0 -1.528533 -2.631915 0.073941 10 6 0 0.733539 -1.173584 0.542439 11 6 0 0.298064 1.648061 0.417341 12 1 0 -2.340159 2.279557 -0.028550 13 1 0 -4.219012 0.696874 -0.394024 14 1 0 0.699555 1.636887 1.448543 15 1 0 0.075550 2.694886 0.127706 16 1 0 0.983911 -1.072554 1.620343 17 8 0 1.328687 1.276907 -0.505586 18 16 0 1.990320 -0.270963 -0.459427 19 8 0 3.181249 -0.276981 0.390188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396259 0.000000 3 C 2.426239 1.403849 0.000000 4 C 2.798521 2.430423 1.409554 0.000000 5 C 2.421655 2.801475 2.433235 1.399707 0.000000 6 C 1.399326 2.424241 2.805603 2.423152 1.396955 7 H 4.043542 2.653863 2.166998 3.432018 4.593342 8 H 1.089342 2.156356 3.412547 3.887861 3.407958 9 H 2.155544 1.088276 2.164518 3.418937 3.889737 10 C 3.790070 2.512091 1.482155 2.498161 3.784631 11 C 4.300112 3.794996 2.503453 1.502651 2.531562 12 H 3.408264 3.890882 3.421234 2.161534 1.089438 13 H 2.160341 3.409653 3.894173 3.409391 2.157873 14 H 4.850766 4.231890 2.913374 2.181266 3.233404 15 H 4.856810 4.608987 3.442736 2.193773 2.688816 16 H 4.359324 3.145535 2.144069 2.922368 4.206251 17 O 4.918108 4.186111 2.872643 2.388845 3.525642 18 S 5.045396 3.942275 2.753933 3.107141 4.428805 19 O 6.242393 5.058127 3.837642 4.174239 5.556412 6 7 8 9 10 6 C 0.000000 7 H 4.836149 0.000000 8 H 2.159718 4.730759 0.000000 9 H 3.408724 2.418047 2.479926 0.000000 10 C 4.287619 1.105273 4.666217 2.731884 0.000000 11 C 3.809924 3.939787 5.389342 4.666109 2.857791 12 H 2.157437 5.551435 4.306338 4.979136 4.658093 13 H 1.088572 5.905542 2.486840 4.305637 5.376183 14 H 4.452139 4.049571 5.922472 5.007652 2.953122 15 H 4.075185 5.011082 5.926851 5.563343 3.945886 16 H 4.786696 1.753679 5.227436 3.336966 1.111202 17 O 4.654988 3.659069 5.968151 4.876315 2.730836 18 S 5.245701 2.420808 5.987601 4.270937 1.843355 19 O 6.452784 3.059542 7.183501 5.275204 2.611199 11 12 13 14 15 11 C 0.000000 12 H 2.749150 0.000000 13 H 4.686902 2.483656 0.000000 14 H 1.106661 3.440159 5.335821 0.000000 15 H 1.108713 2.456128 4.765241 1.803705 0.000000 16 H 3.052760 5.000494 5.853116 2.729733 4.152913 17 O 1.432388 3.833185 5.579055 2.084229 1.995514 18 S 2.704645 5.044191 6.284647 2.991039 3.578733 19 O 3.466884 6.098949 7.505149 3.307841 4.306537 16 17 18 19 16 H 0.000000 17 O 3.187227 0.000000 18 S 2.445578 1.683981 0.000000 19 O 2.640930 2.578559 1.462940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074468 0.6928802 0.5699982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582581401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786645914038E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-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 -0.000051511 0.000045360 0.000108181 2 6 -0.000075715 0.000020250 -0.000105704 3 6 -0.000004399 -0.000027795 -0.000162019 4 6 -0.000006994 -0.000021741 -0.000064677 5 6 0.000010195 -0.000002836 0.000152001 6 6 -0.000049036 0.000041624 0.000241664 7 1 -0.000006264 0.000029431 -0.000038845 8 1 -0.000003891 0.000006720 0.000014621 9 1 -0.000010218 0.000007170 -0.000017843 10 6 0.000012343 -0.000132381 -0.000259362 11 6 0.000034773 -0.000040184 -0.000173254 12 1 0.000005252 -0.000004916 0.000021319 13 1 0.000010927 -0.000000627 0.000038144 14 1 0.000007678 0.000000440 -0.000019671 15 1 0.000002715 -0.000004943 -0.000017013 16 1 -0.000012023 -0.000034522 -0.000055705 17 8 -0.000029213 -0.000139821 -0.000296584 18 16 0.000444943 0.000004832 0.000193593 19 8 -0.000279563 0.000253939 0.000441154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444943 RMS 0.000129815 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044776730 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.18326 # 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 -2.988249 -1.061607 -0.178305 2 6 0 -1.702984 -1.557193 0.049421 3 6 0 -0.634428 -0.672241 0.264555 4 6 0 -0.868939 0.717370 0.240751 5 6 0 -2.159922 1.206110 0.008408 6 6 0 -3.218920 0.318480 -0.196250 7 1 0 0.842990 -2.256320 0.305786 8 1 0 -3.814345 -1.752379 -0.342774 9 1 0 -1.531841 -2.631831 0.064447 10 6 0 0.732935 -1.179463 0.529529 11 6 0 0.299856 1.646537 0.409202 12 1 0 -2.339657 2.280322 -0.017041 13 1 0 -4.222542 0.700611 -0.374253 14 1 0 0.704404 1.637463 1.439242 15 1 0 0.076854 2.692808 0.117971 16 1 0 0.981161 -1.090743 1.609224 17 8 0 1.327320 1.272557 -0.516231 18 16 0 1.996717 -0.270846 -0.457751 19 8 0 3.175636 -0.268054 0.408883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426562 1.404007 0.000000 4 C 2.798543 2.430202 1.409462 0.000000 5 C 2.421472 2.801128 2.433300 1.399817 0.000000 6 C 1.399347 2.424163 2.805970 2.423323 1.396871 7 H 4.042286 2.652638 2.166511 3.431875 4.592857 8 H 1.089335 2.156329 3.412831 3.887876 3.407800 9 H 2.155378 1.088284 2.164575 3.418724 3.889398 10 C 3.789740 2.511352 1.482285 2.499474 3.785651 11 C 4.300098 3.795353 2.504106 1.502600 2.530834 12 H 3.408103 3.890539 3.421218 2.161547 1.089442 13 H 2.160390 3.409597 3.894529 3.409569 2.157860 14 H 4.851508 4.234732 2.916692 2.181366 3.230745 15 H 4.855746 4.608149 3.442524 2.193617 2.688019 16 H 4.353427 3.139299 2.143223 2.926578 4.207677 17 O 4.917993 4.184519 2.870597 2.388474 3.527112 18 S 5.055025 3.949646 2.757856 3.110701 4.435803 19 O 6.242435 5.058857 3.834161 4.166283 5.549930 6 7 8 9 10 6 C 0.000000 7 H 4.835365 0.000000 8 H 2.159736 4.729202 0.000000 9 H 3.408597 2.416418 2.479735 0.000000 10 C 4.288094 1.105348 4.665501 2.730364 0.000000 11 C 3.809474 3.941825 5.389318 4.666734 2.861523 12 H 2.157323 5.551089 4.306215 4.978801 4.659364 13 H 1.088561 5.904702 2.486921 4.305520 5.376640 14 H 4.450508 4.057767 5.923318 5.011759 2.960315 15 H 4.074100 5.011598 5.925656 5.562603 3.948963 16 H 4.783966 1.754027 5.219668 3.328133 1.111408 17 O 4.656281 3.655580 5.968002 4.874038 2.731174 18 S 5.255336 2.419955 5.998049 4.277577 1.843218 19 O 6.449849 3.066768 7.185265 5.278866 2.609982 11 12 13 14 15 11 C 0.000000 12 H 2.747798 0.000000 13 H 4.686220 2.483615 0.000000 14 H 1.106673 3.435162 5.333034 0.000000 15 H 1.108705 2.455178 4.764025 1.803699 0.000000 16 H 3.065442 5.003664 5.849928 2.747471 4.166157 17 O 1.432470 3.835558 5.581062 2.084480 1.995743 18 S 2.703202 5.050428 6.295227 2.985012 3.577789 19 O 3.454819 6.090492 7.502310 3.286278 4.295787 16 17 18 19 16 H 0.000000 17 O 3.197276 0.000000 18 S 2.444579 1.683331 0.000000 19 O 2.633126 2.577904 1.463186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107252 0.6922291 0.5695647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592442154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787278982503E-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=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040941 0.000039137 0.000098235 2 6 -0.000069122 0.000019665 -0.000091476 3 6 -0.000003134 -0.000024633 -0.000142864 4 6 -0.000008168 -0.000018583 -0.000059506 5 6 0.000013554 -0.000005329 0.000132611 6 6 -0.000039396 0.000035096 0.000213587 7 1 -0.000005710 0.000032441 -0.000033887 8 1 -0.000002545 0.000005979 0.000013362 9 1 -0.000009520 0.000007049 -0.000015486 10 6 0.000014502 -0.000119377 -0.000230627 11 6 0.000029711 -0.000034880 -0.000154727 12 1 0.000005393 -0.000005087 0.000018596 13 1 0.000012056 -0.000001511 0.000033916 14 1 0.000006352 0.000000778 -0.000017590 15 1 0.000002347 -0.000004617 -0.000015452 16 1 -0.000011731 -0.000031105 -0.000055849 17 8 -0.000018887 -0.000123128 -0.000256421 18 16 0.000396283 0.000006483 0.000189083 19 8 -0.000271043 0.000221618 0.000374496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396283 RMS 0.000115285 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051840363 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.45253 # 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 -2.991651 -1.059644 -0.173147 2 6 0 -1.705394 -1.556888 0.044773 3 6 0 -0.634511 -0.673715 0.256669 4 6 0 -0.867954 0.716056 0.237736 5 6 0 -2.160136 1.206564 0.015321 6 6 0 -3.221362 0.320692 -0.184781 7 1 0 0.840231 -2.259973 0.280673 8 1 0 -3.819322 -1.749217 -0.334647 9 1 0 -1.535169 -2.631736 0.055155 10 6 0 0.732348 -1.185380 0.516410 11 6 0 0.301628 1.645084 0.400968 12 1 0 -2.338995 2.281023 -0.005703 13 1 0 -4.225867 0.704254 -0.354464 14 1 0 0.709048 1.638282 1.429914 15 1 0 0.078096 2.690743 0.107966 16 1 0 0.978406 -1.109305 1.597775 17 8 0 1.326162 1.268284 -0.526681 18 16 0 2.003031 -0.270673 -0.455997 19 8 0 3.169630 -0.259207 0.427485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.426888 1.404167 0.000000 4 C 2.798574 2.429982 1.409367 0.000000 5 C 2.421288 2.800773 2.433358 1.399929 0.000000 6 C 1.399367 2.424080 2.806336 2.423502 1.396786 7 H 4.041047 2.651449 2.166023 3.431688 4.592330 8 H 1.089327 2.156303 3.413118 3.887900 3.407641 9 H 2.155211 1.088293 2.164633 3.418511 3.889051 10 C 3.789388 2.510586 1.482420 2.500817 3.786681 11 C 4.300099 3.795740 2.504798 1.502552 2.530081 12 H 3.407939 3.890188 3.421196 2.161561 1.089447 13 H 2.160440 3.409536 3.894883 3.409753 2.157846 14 H 4.852193 4.237601 2.920101 2.181451 3.227952 15 H 4.854664 4.607299 3.442310 2.193454 2.687202 16 H 4.347410 3.132878 2.142383 2.930988 4.209258 17 O 4.918103 4.183120 2.868665 2.388186 3.528718 18 S 5.064516 3.956961 2.761696 3.114074 4.442559 19 O 6.242021 5.059279 3.830468 4.158031 5.542993 6 7 8 9 10 6 C 0.000000 7 H 4.834565 0.000000 8 H 2.159754 4.727677 0.000000 9 H 3.408467 2.414869 2.479545 0.000000 10 C 4.288560 1.105423 4.664752 2.728797 0.000000 11 C 3.809013 3.943860 5.389308 4.667398 2.865375 12 H 2.157206 5.550688 4.306090 4.978458 4.660655 13 H 1.088550 5.903845 2.487005 4.305400 5.377084 14 H 4.448754 4.066246 5.924100 5.015927 2.967845 15 H 4.072992 5.012012 5.924442 5.561851 3.952114 16 H 4.781260 1.754391 5.211711 3.318965 1.111612 17 O 4.657768 3.651924 5.968098 4.871950 2.731506 18 S 5.264746 2.419111 6.008379 4.284245 1.843069 19 O 6.446389 3.074201 7.186544 5.282296 2.608840 11 12 13 14 15 11 C 0.000000 12 H 2.746396 0.000000 13 H 4.685515 2.483570 0.000000 14 H 1.106692 3.429968 5.330084 0.000000 15 H 1.108701 2.454204 4.762780 1.803696 0.000000 16 H 3.078480 5.007057 5.846767 2.765857 4.179767 17 O 1.432543 3.838025 5.583262 2.084705 1.995955 18 S 2.701719 5.056393 6.305550 2.979121 3.576788 19 O 3.442740 6.081560 7.498871 3.264933 4.285076 16 17 18 19 16 H 0.000000 17 O 3.207364 0.000000 18 S 2.443592 1.682717 0.000000 19 O 2.625587 2.577215 1.463429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136898 0.6916238 0.5691672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610405488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787833249404E-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=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030897 0.000033082 0.000088049 2 6 -0.000062667 0.000019095 -0.000077757 3 6 -0.000001985 -0.000021624 -0.000123887 4 6 -0.000009644 -0.000015424 -0.000054008 5 6 0.000016190 -0.000007565 0.000113763 6 6 -0.000030568 0.000029004 0.000185842 7 1 -0.000005176 0.000035553 -0.000028766 8 1 -0.000001231 0.000005270 0.000012070 9 1 -0.000008810 0.000006897 -0.000013211 10 6 0.000016562 -0.000106459 -0.000201668 11 6 0.000024756 -0.000029877 -0.000136029 12 1 0.000005451 -0.000005205 0.000015951 13 1 0.000013064 -0.000002325 0.000029735 14 1 0.000005108 0.000001020 -0.000015539 15 1 0.000002006 -0.000004315 -0.000013804 16 1 -0.000011456 -0.000027581 -0.000056095 17 8 -0.000009924 -0.000106870 -0.000217996 18 16 0.000349323 0.000007539 0.000183754 19 8 -0.000260102 0.000189786 0.000309596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349323 RMS 0.000101218 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060964343 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.72180 # 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 -2.994971 -1.057729 -0.167838 2 6 0 -1.707782 -1.556589 0.040255 3 6 0 -0.634569 -0.675179 0.248750 4 6 0 -0.866907 0.714735 0.234606 5 6 0 -2.160229 1.206968 0.022125 6 6 0 -3.223661 0.322835 -0.173301 7 1 0 0.837477 -2.263440 0.255011 8 1 0 -3.824213 -1.746118 -0.326252 9 1 0 -1.538512 -2.631631 0.046089 10 6 0 0.731776 -1.191331 0.503072 11 6 0 0.303376 1.643706 0.392645 12 1 0 -2.338179 2.281660 0.005442 13 1 0 -4.228988 0.707798 -0.334670 14 1 0 0.713477 1.639347 1.420566 15 1 0 0.079268 2.688694 0.097700 16 1 0 0.975647 -1.128249 1.585975 17 8 0 1.325214 1.264100 -0.536931 18 16 0 2.009262 -0.270442 -0.454164 19 8 0 3.163233 -0.250461 0.445991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396073 0.000000 3 C 2.427218 1.404329 0.000000 4 C 2.798615 2.429765 1.409270 0.000000 5 C 2.421101 2.800408 2.433408 1.400044 0.000000 6 C 1.399388 2.423991 2.806699 2.423688 1.396700 7 H 4.039827 2.650302 2.165532 3.431453 4.591754 8 H 1.089320 2.156277 3.413410 3.887933 3.407481 9 H 2.155042 1.088302 2.164691 3.418297 3.888694 10 C 3.789012 2.509792 1.482562 2.502188 3.787722 11 C 4.300114 3.796159 2.505529 1.502506 2.529303 12 H 3.407773 3.889828 3.421167 2.161576 1.089453 13 H 2.160490 3.409472 3.895235 3.409943 2.157832 14 H 4.852817 4.240491 2.923596 2.181518 3.225023 15 H 4.853569 4.606438 3.442095 2.193286 2.686367 16 H 4.341272 3.126263 2.141551 2.935608 4.211007 17 O 4.918446 4.181924 2.866853 2.387983 3.530456 18 S 5.073869 3.964220 2.765455 3.117262 4.449072 19 O 6.241149 5.059385 3.826563 4.149496 5.535613 6 7 8 9 10 6 C 0.000000 7 H 4.833748 0.000000 8 H 2.159774 4.726187 0.000000 9 H 3.408333 2.413408 2.479355 0.000000 10 C 4.289017 1.105498 4.663968 2.727179 0.000000 11 C 3.808541 3.945884 5.389314 4.668100 2.869347 12 H 2.157086 5.550226 4.305962 4.978106 4.661966 13 H 1.088539 5.902970 2.487091 4.305279 5.377516 14 H 4.446872 4.075002 5.924811 5.020149 2.975713 15 H 4.071863 5.012311 5.923213 5.561090 3.955336 16 H 4.778587 1.754770 5.203559 3.309441 1.111814 17 O 4.659450 3.648095 5.968450 4.870067 2.731833 18 S 5.273931 2.418275 6.018589 4.290940 1.842908 19 O 6.442407 3.081834 7.187333 5.285480 2.607773 11 12 13 14 15 11 C 0.000000 12 H 2.744945 0.000000 13 H 4.684787 2.483520 0.000000 14 H 1.106718 3.424580 5.326969 0.000000 15 H 1.108700 2.453210 4.761508 1.803698 0.000000 16 H 3.091880 5.010690 5.843644 2.784902 4.193747 17 O 1.432607 3.840579 5.585655 2.084904 1.996147 18 S 2.700203 5.062085 6.315615 2.973376 3.575739 19 O 3.430670 6.072171 7.494840 3.243837 4.274433 16 17 18 19 16 H 0.000000 17 O 3.217493 0.000000 18 S 2.442614 1.682138 0.000000 19 O 2.618322 2.576499 1.463669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163346 0.6910638 0.5688049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635638503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.chk" B after Tr= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788310325680E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021386 0.000027259 0.000077542 2 6 -0.000056340 0.000018545 -0.000064694 3 6 -0.000000937 -0.000018785 -0.000105128 4 6 -0.000011371 -0.000012283 -0.000048144 5 6 0.000018146 -0.000009527 0.000095632 6 6 -0.000022540 0.000023362 0.000158550 7 1 -0.000004662 0.000038743 -0.000023473 8 1 0.000000046 0.000004599 0.000010729 9 1 -0.000008091 0.000006718 -0.000011038 10 6 0.000018519 -0.000093696 -0.000172488 11 6 0.000019977 -0.000025216 -0.000117266 12 1 0.000005431 -0.000005276 0.000013409 13 1 0.000013950 -0.000003067 0.000025619 14 1 0.000003956 0.000001172 -0.000013539 15 1 0.000001698 -0.000004040 -0.000012082 16 1 -0.000011201 -0.000023948 -0.000056426 17 8 -0.000002394 -0.000091237 -0.000181493 18 16 0.000304111 0.000007897 0.000177654 19 8 -0.000246913 0.000158780 0.000246638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304111 RMS 0.000087711 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073040525 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.99107 # 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 -2.998207 -1.055865 -0.162373 2 6 0 -1.710146 -1.556296 0.035877 3 6 0 -0.634600 -0.676631 0.240802 4 6 0 -0.865799 0.713412 0.231360 5 6 0 -2.160202 1.207322 0.028812 6 6 0 -3.225817 0.324909 -0.161816 7 1 0 0.834727 -2.266702 0.228785 8 1 0 -3.829012 -1.743089 -0.317576 9 1 0 -1.541866 -2.631518 0.037269 10 6 0 0.731221 -1.197308 0.489507 11 6 0 0.305095 1.642405 0.384236 12 1 0 -2.337214 2.282233 0.016377 13 1 0 -4.231904 0.711241 -0.314889 14 1 0 0.717685 1.640659 1.411204 15 1 0 0.080366 2.686663 0.087179 16 1 0 0.972889 -1.147580 1.573804 17 8 0 1.324478 1.260013 -0.546975 18 16 0 2.015409 -0.270150 -0.452253 19 8 0 3.156450 -0.241836 0.464396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427552 1.404494 0.000000 4 C 2.798665 2.429549 1.409170 0.000000 5 C 2.420912 2.800033 2.433450 1.400161 0.000000 6 C 1.399407 2.423897 2.807061 2.423882 1.396613 7 H 4.038628 2.649202 2.165039 3.431162 4.591126 8 H 1.089312 2.156250 3.413705 3.887975 3.407320 9 H 2.154872 1.088312 2.164750 3.418083 3.888329 10 C 3.788613 2.508969 1.482709 2.503590 3.788775 11 C 4.300145 3.796609 2.506298 1.502463 2.528501 12 H 3.407603 3.889460 3.421131 2.161592 1.089459 13 H 2.160539 3.409403 3.895584 3.410139 2.157817 14 H 4.853374 4.243396 2.927174 2.181569 3.221960 15 H 4.852464 4.605570 3.441878 2.193112 2.685518 16 H 4.335012 3.119446 2.140726 2.940446 4.212936 17 O 4.919026 4.180940 2.865165 2.387864 3.532322 18 S 5.083082 3.971423 2.769133 3.120269 4.455342 19 O 6.239815 5.059169 3.822447 4.140688 5.527802 6 7 8 9 10 6 C 0.000000 7 H 4.832912 0.000000 8 H 2.159796 4.724738 0.000000 9 H 3.408194 2.412046 2.479165 0.000000 10 C 4.289466 1.105574 4.663152 2.725509 0.000000 11 C 3.808059 3.947885 5.389337 4.668841 2.873436 12 H 2.156963 5.549697 4.305833 4.977747 4.663298 13 H 1.088528 5.902074 2.487180 4.305155 5.377938 14 H 4.444863 4.084028 5.925444 5.024417 2.983918 15 H 4.070717 5.012478 5.921973 5.560322 3.958625 16 H 4.775954 1.755163 5.195210 3.299546 1.112014 17 O 4.661325 3.644088 5.969062 4.868396 2.732156 18 S 5.282887 2.417445 6.028677 4.297661 1.842735 19 O 6.437910 3.089659 7.187623 5.288402 2.606779 11 12 13 14 15 11 C 0.000000 12 H 2.743446 0.000000 13 H 4.684037 2.483466 0.000000 14 H 1.106751 3.419001 5.323687 0.000000 15 H 1.108702 2.452197 4.760213 1.803703 0.000000 16 H 3.105646 5.014577 5.840569 2.804611 4.208096 17 O 1.432662 3.843213 5.588237 2.085079 1.996320 18 S 2.698658 5.067505 6.325418 2.967786 3.574650 19 O 3.418628 6.062343 7.490222 3.223013 4.263883 16 17 18 19 16 H 0.000000 17 O 3.227665 0.000000 18 S 2.441646 1.681594 0.000000 19 O 2.611339 2.575762 1.463907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186539 0.6905489 0.5684772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667571597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterPM6IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788712054191E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012417 0.000021714 0.000066691 2 6 -0.000050159 0.000018023 -0.000052400 3 6 0.000000020 -0.000016126 -0.000086634 4 6 -0.000013295 -0.000009180 -0.000041911 5 6 0.000019463 -0.000011214 0.000078346 6 6 -0.000015308 0.000018185 0.000131819 7 1 -0.000004166 0.000041988 -0.000018007 8 1 0.000001281 0.000003969 0.000009322 9 1 -0.000007366 0.000006519 -0.000008995 10 6 0.000020385 -0.000081148 -0.000143150 11 6 0.000015429 -0.000020931 -0.000098564 12 1 0.000005341 -0.000005302 0.000010980 13 1 0.000014713 -0.000003736 0.000021612 14 1 0.000002898 0.000001227 -0.000011604 15 1 0.000001429 -0.000003795 -0.000010299 16 1 -0.000010970 -0.000020204 -0.000056828 17 8 0.000003711 -0.000076420 -0.000147026 18 16 0.000260650 0.000007536 0.000170820 19 8 -0.000231637 0.000128894 0.000185827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260650 RMS 0.000074885 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089532225 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 14.26034 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001355 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.26034 2 -0.07510 -13.99107 3 -0.07506 -13.72180 4 -0.07500 -13.45253 5 -0.07494 -13.18326 6 -0.07487 -12.91399 7 -0.07479 -12.64472 8 -0.07470 -12.37545 9 -0.07460 -12.10618 10 -0.07450 -11.83691 11 -0.07439 -11.56765 12 -0.07426 -11.29838 13 -0.07414 -11.02911 14 -0.07400 -10.75985 15 -0.07385 -10.49059 16 -0.07370 -10.22133 17 -0.07353 -9.95208 18 -0.07336 -9.68284 19 -0.07318 -9.41361 20 -0.07299 -9.14438 21 -0.07278 -8.87516 22 -0.07257 -8.60596 23 -0.07234 -8.33676 24 -0.07209 -8.06758 25 -0.07183 -7.79841 26 -0.07156 -7.52927 27 -0.07125 -7.26019 28 -0.07092 -6.99119 29 -0.07056 -6.72227 30 -0.07015 -6.45344 31 -0.06967 -6.18463 32 -0.06911 -5.91578 33 -0.06845 -5.64687 34 -0.06767 -5.37795 35 -0.06674 -5.10914 36 -0.06563 -4.84058 37 -0.06426 -4.57234 38 -0.06253 -4.30412 39 -0.06031 -4.03595 40 -0.05742 -3.76789 41 -0.05367 -3.49942 42 -0.04899 -3.23051 43 -0.04347 -2.96138 44 -0.03735 -2.69218 45 -0.03091 -2.42294 46 -0.02447 -2.15369 47 -0.01835 -1.88445 48 -0.01287 -1.61520 49 -0.00829 -1.34595 50 -0.00479 -1.07672 51 -0.00238 -0.80751 52 -0.00092 -0.53832 53 -0.00020 -0.26919 54 0.00000 0.00000 55 -0.00015 0.26919 56 -0.00050 0.53836 57 -0.00098 0.80757 58 -0.00151 1.07680 59 -0.00207 1.34603 60 -0.00262 1.61526 61 -0.00315 1.88449 62 -0.00365 2.15373 63 -0.00411 2.42297 64 -0.00455 2.69222 65 -0.00494 2.96146 66 -0.00531 3.23071 67 -0.00564 3.49997 68 -0.00595 3.76922 69 -0.00623 4.03848 70 -0.00649 4.30774 71 -0.00673 4.57701 72 -0.00695 4.84627 73 -0.00716 5.11553 74 -0.00735 5.38480 75 -0.00752 5.65407 76 -0.00768 5.92334 77 -0.00784 6.19261 78 -0.00798 6.46188 79 -0.00811 6.73115 80 -0.00823 7.00042 81 -0.00835 7.26968 82 -0.00846 7.53895 83 -0.00856 7.80821 84 -0.00865 8.07748 85 -0.00874 8.34673 86 -0.00882 8.61599 87 -0.00890 8.88524 88 -0.00897 9.15448 89 -0.00904 9.42373 90 -0.00910 9.69298 91 -0.00917 9.96222 92 -0.00922 10.23147 93 -0.00928 10.50072 94 -0.00933 10.76997 95 -0.00938 11.03922 96 -0.00943 11.30847 97 -0.00948 11.57772 98 -0.00952 11.84696 99 -0.00956 12.11621 -------------------------------------------------------------------------- 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 -2.998207 -1.055865 -0.162373 2 6 0 -1.710146 -1.556296 0.035877 3 6 0 -0.634600 -0.676631 0.240802 4 6 0 -0.865799 0.713412 0.231360 5 6 0 -2.160202 1.207322 0.028812 6 6 0 -3.225817 0.324909 -0.161816 7 1 0 0.834727 -2.266702 0.228785 8 1 0 -3.829012 -1.743089 -0.317576 9 1 0 -1.541866 -2.631518 0.037269 10 6 0 0.731221 -1.197308 0.489507 11 6 0 0.305095 1.642405 0.384236 12 1 0 -2.337214 2.282233 0.016377 13 1 0 -4.231904 0.711241 -0.314889 14 1 0 0.717685 1.640659 1.411204 15 1 0 0.080366 2.686663 0.087179 16 1 0 0.972889 -1.147580 1.573804 17 8 0 1.324478 1.260013 -0.546975 18 16 0 2.015409 -0.270150 -0.452253 19 8 0 3.156450 -0.241836 0.464396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427552 1.404494 0.000000 4 C 2.798665 2.429549 1.409170 0.000000 5 C 2.420912 2.800033 2.433450 1.400161 0.000000 6 C 1.399407 2.423897 2.807061 2.423882 1.396613 7 H 4.038628 2.649202 2.165039 3.431162 4.591126 8 H 1.089312 2.156250 3.413705 3.887975 3.407320 9 H 2.154872 1.088312 2.164750 3.418083 3.888329 10 C 3.788613 2.508969 1.482709 2.503590 3.788775 11 C 4.300145 3.796609 2.506298 1.502463 2.528501 12 H 3.407603 3.889460 3.421131 2.161592 1.089459 13 H 2.160539 3.409403 3.895584 3.410139 2.157817 14 H 4.853374 4.243396 2.927174 2.181569 3.221960 15 H 4.852464 4.605570 3.441878 2.193112 2.685518 16 H 4.335012 3.119446 2.140726 2.940446 4.212936 17 O 4.919026 4.180940 2.865165 2.387864 3.532322 18 S 5.083082 3.971423 2.769133 3.120269 4.455342 19 O 6.239815 5.059169 3.822447 4.140688 5.527802 6 7 8 9 10 6 C 0.000000 7 H 4.832912 0.000000 8 H 2.159796 4.724738 0.000000 9 H 3.408194 2.412046 2.479165 0.000000 10 C 4.289466 1.105574 4.663152 2.725509 0.000000 11 C 3.808059 3.947885 5.389337 4.668841 2.873436 12 H 2.156963 5.549697 4.305833 4.977747 4.663298 13 H 1.088528 5.902074 2.487180 4.305155 5.377938 14 H 4.444863 4.084028 5.925444 5.024417 2.983918 15 H 4.070717 5.012478 5.921973 5.560322 3.958625 16 H 4.775954 1.755163 5.195210 3.299546 1.112014 17 O 4.661325 3.644088 5.969062 4.868396 2.732156 18 S 5.282887 2.417445 6.028677 4.297661 1.842735 19 O 6.437910 3.089659 7.187623 5.288402 2.606779 11 12 13 14 15 11 C 0.000000 12 H 2.743446 0.000000 13 H 4.684037 2.483466 0.000000 14 H 1.106751 3.419001 5.323687 0.000000 15 H 1.108702 2.452197 4.760213 1.803703 0.000000 16 H 3.105646 5.014577 5.840569 2.804611 4.208096 17 O 1.432662 3.843213 5.588237 2.085079 1.996320 18 S 2.698658 5.067505 6.325418 2.967786 3.574650 19 O 3.418628 6.062343 7.490222 3.223013 4.263883 16 17 18 19 16 H 0.000000 17 O 3.227665 0.000000 18 S 2.441646 1.681594 0.000000 19 O 2.611339 2.575762 1.463907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186539 0.6905489 0.5684772 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00222 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11278 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.03083 0.30217 -0.22923 -0.15383 0.35748 2 1PX 0.01737 0.09431 -0.04622 0.06416 0.04712 3 1PY 0.00841 0.07322 -0.04412 -0.11119 -0.02611 4 1PZ 0.00293 0.01751 -0.00911 0.00794 0.00683 5 2 C 1S 0.06073 0.31983 -0.18967 0.18541 0.29811 6 1PX 0.02466 -0.00466 0.04358 0.16766 -0.10222 7 1PY 0.02584 0.12445 -0.04972 0.00395 0.00083 8 1PZ 0.00382 0.00281 0.00424 0.02923 -0.01819 9 3 C 1S 0.16180 0.36636 -0.05406 0.40521 -0.03683 10 1PX 0.04760 -0.09596 0.09323 0.10713 -0.06891 11 1PY 0.02417 0.05704 0.05538 -0.10273 -0.17203 12 1PZ 0.00141 -0.01475 0.00954 0.02034 -0.02316 13 4 C 1S 0.13836 0.38674 0.06259 -0.00690 -0.39686 14 1PX 0.04660 -0.05870 0.14958 0.11664 -0.00007 15 1PY -0.02645 -0.06623 0.07162 -0.16305 -0.10424 16 1PZ -0.00126 -0.01546 0.00450 0.02398 -0.01487 17 5 C 1S 0.04815 0.32923 -0.11855 -0.29846 -0.26227 18 1PX 0.02385 0.04086 0.06018 0.06627 -0.14617 19 1PY -0.01831 -0.11655 0.06893 0.03518 -0.03610 20 1PZ 0.00207 0.00357 0.00685 0.01322 -0.02762 21 6 C 1S 0.02881 0.30162 -0.21277 -0.33313 0.10967 22 1PX 0.01766 0.11454 -0.04880 -0.04825 -0.04807 23 1PY -0.00432 -0.03870 0.04145 -0.02003 -0.15582 24 1PZ 0.00245 0.01721 -0.00751 -0.00752 -0.01235 25 7 H 1S 0.08055 0.03124 -0.01728 0.19317 0.00580 26 8 H 1S 0.00656 0.08521 -0.07514 -0.05973 0.15280 27 9 H 1S 0.02073 0.09267 -0.06097 0.09866 0.12771 28 10 C 1S 0.23487 0.08871 -0.00196 0.43909 -0.02210 29 1PX 0.04593 -0.10118 -0.01378 -0.11261 0.00121 30 1PY 0.07173 0.02126 0.03085 0.00935 -0.02649 31 1PZ -0.03330 -0.00534 -0.00202 -0.01549 -0.01503 32 11 C 1S 0.15807 0.18677 0.35684 -0.09999 -0.26153 33 1PX 0.04587 -0.04497 0.11265 -0.03329 0.18873 34 1PY -0.07023 -0.05383 -0.06270 -0.03247 0.00746 35 1PZ -0.03588 -0.02637 -0.10537 0.04686 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1.10869 6 1PX 0.98624 7 1PY 1.07083 8 1PZ 1.04091 9 3 C 1S 1.08015 10 1PX 0.91837 11 1PY 0.94808 12 1PZ 0.96042 13 4 C 1S 1.10299 14 1PX 0.97870 15 1PY 0.98170 16 1PZ 1.03895 17 5 C 1S 1.10614 18 1PX 0.97080 19 1PY 1.06288 20 1PZ 0.98361 21 6 C 1S 1.10544 22 1PX 1.05417 23 1PY 0.98838 24 1PZ 1.01909 25 7 H 1S 0.81069 26 8 H 1S 0.85399 27 9 H 1S 0.84607 28 10 C 1S 1.13508 29 1PX 1.09194 30 1PY 1.18134 31 1PZ 1.20305 32 11 C 1S 1.09755 33 1PX 0.88129 34 1PY 1.04553 35 1PZ 0.99366 36 12 H 1S 0.85088 37 13 H 1S 0.84898 38 14 H 1S 0.86360 39 15 H 1S 0.84572 40 16 H 1S 0.79209 41 17 O 1S 1.86895 42 1PX 1.57545 43 1PY 1.51705 44 1PZ 1.60070 45 18 S 1S 1.84000 46 1PX 0.75962 47 1PY 0.76527 48 1PZ 1.05831 49 1D 0 0.08064 50 1D+1 0.07201 51 1D-1 0.03072 52 1D+2 0.06389 53 1D-2 0.10893 54 19 O 1S 1.88471 55 1PX 1.46093 56 1PY 1.69746 57 1PZ 1.65650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206676 0.000000 0.000000 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0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.848978 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863603 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845719 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.792093 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.562151 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779398 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.699611 Mulliken charges: 1 1 C -0.110839 2 C -0.206676 3 C 0.092983 4 C -0.102346 5 C -0.123435 6 C -0.167083 7 H 0.189312 8 H 0.146014 9 H 0.153933 10 C -0.611402 11 C -0.018024 12 H 0.149116 13 H 0.151022 14 H 0.136397 15 H 0.154281 16 H 0.207907 17 O -0.562151 18 S 1.220602 19 O -0.699611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035176 2 C -0.052744 3 C 0.092983 4 C -0.102346 5 C 0.025681 6 C -0.016061 10 C -0.214183 11 C 0.272654 17 O -0.562151 18 S 1.220602 19 O -0.699611 APT charges: 1 1 C -0.110839 2 C -0.206676 3 C 0.092983 4 C -0.102346 5 C -0.123435 6 C -0.167083 7 H 0.189312 8 H 0.146014 9 H 0.153933 10 C -0.611402 11 C -0.018024 12 H 0.149116 13 H 0.151022 14 H 0.136397 15 H 0.154281 16 H 0.207907 17 O -0.562151 18 S 1.220602 19 O -0.699611 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035176 2 C -0.052744 3 C 0.092983 4 C -0.102346 5 C 0.025681 6 C -0.016061 10 C -0.214183 11 C 0.272654 17 O -0.562151 18 S 1.220602 19 O -0.699611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0452 Y= -0.9982 Z= -0.6138 Tot= 4.2115 N-N= 3.410667571597D+02 E-N=-6.103377284506D+02 KE=-3.436847977533D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159760 -0.937889 2 O -1.112294 -1.079594 3 O -1.071541 -0.938549 4 O -1.004083 -0.990069 5 O -0.982657 -0.936464 6 O -0.916753 -0.876758 7 O -0.870835 -0.846040 8 O -0.806704 -0.727211 9 O -0.787762 -0.760763 10 O -0.716875 -0.689344 11 O -0.653528 -0.585869 12 O -0.621494 -0.559815 13 O -0.610649 -0.550943 14 O -0.586608 -0.584600 15 O -0.563173 -0.500542 16 O -0.544525 -0.497310 17 O -0.535538 -0.492256 18 O -0.527465 -0.491688 19 O -0.518536 -0.446861 20 O -0.494398 -0.437370 21 O -0.476437 -0.434498 22 O -0.468014 -0.421065 23 O -0.456272 -0.360014 24 O -0.448989 -0.416119 25 O -0.406938 -0.292103 26 O -0.399256 -0.282677 27 O -0.366315 -0.388642 28 O -0.359073 -0.383914 29 O -0.326051 -0.275271 30 V -0.005194 -0.252429 31 V -0.002216 -0.275475 32 V 0.010353 -0.147060 33 V 0.030734 -0.158007 34 V 0.044785 -0.116268 35 V 0.083326 -0.234825 36 V 0.112776 -0.148425 37 V 0.123378 -0.197966 38 V 0.133293 -0.196823 39 V 0.156985 -0.230158 40 V 0.164072 -0.217076 41 V 0.168722 -0.170913 42 V 0.173510 -0.205782 43 V 0.175710 -0.223077 44 V 0.183136 -0.228184 45 V 0.190264 -0.240749 46 V 0.195213 -0.245289 47 V 0.199050 -0.258036 48 V 0.204284 -0.250296 49 V 0.207757 -0.123940 50 V 0.209971 -0.213517 51 V 0.213682 -0.148751 52 V 0.215012 -0.226642 53 V 0.217785 -0.228647 54 V 0.221410 -0.192293 55 V 0.230005 -0.123154 56 V 0.234150 -0.106424 57 V 0.266205 -0.030337 Total kinetic energy from orbitals=-3.436847977533D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.394 -5.620 95.101 11.357 -2.424 30.589 This type of calculation cannot be archived. IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 2 hours 51 minutes 14.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 13:04:58 2017.