Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2860. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangem ent\EX3EXOIRCJMOL.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12958 2.02176 0.52491 C 0.76258 0.99853 0.35245 C 0.48975 -0.33525 0.88077 C -0.67831 -0.62086 1.54618 H 2.10936 2.17196 -0.90137 H -0.05858 2.94941 -0.02998 C 1.93552 1.17378 -0.49847 C 1.42814 -1.40183 0.54148 H -1.24505 0.12907 2.08552 C 2.51578 -1.1707 -0.2312 C 2.77842 0.1493 -0.76707 H 1.21548 -2.39374 0.93911 H 3.21997 -1.96584 -0.47657 H 3.66132 0.27957 -1.38905 S -2.06542 -0.27971 -0.28942 O -1.7673 1.13222 -0.44881 O -1.81684 -1.38197 -1.15911 H -0.88672 2.04179 1.30117 H -0.90977 -1.62742 1.87101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129576 2.021762 0.524914 2 6 0 0.762577 0.998534 0.352454 3 6 0 0.489745 -0.335250 0.880765 4 6 0 -0.678308 -0.620855 1.546181 5 1 0 2.109361 2.171960 -0.901369 6 1 0 -0.058576 2.949414 -0.029981 7 6 0 1.935520 1.173781 -0.498469 8 6 0 1.428144 -1.401825 0.541476 9 1 0 -1.245045 0.129073 2.085515 10 6 0 2.515776 -1.170696 -0.231200 11 6 0 2.778423 0.149302 -0.767069 12 1 0 1.215478 -2.393735 0.939114 13 1 0 3.219967 -1.965839 -0.476572 14 1 0 3.661322 0.279573 -1.389053 15 16 0 -2.065421 -0.279710 -0.289423 16 8 0 -1.767295 1.132224 -0.448808 17 8 0 -1.816842 -1.381971 -1.159112 18 1 0 -0.886716 2.041788 1.301168 19 1 0 -0.909771 -1.627417 1.871007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368457 0.000000 3 C 2.462863 1.460318 0.000000 4 C 2.885744 2.474582 1.374299 0.000000 5 H 2.658887 2.182390 3.476386 4.643427 0.000000 6 H 1.083276 2.150926 3.452410 3.951604 2.462459 7 C 2.455811 1.459650 2.503942 3.772719 1.090372 8 C 3.761345 2.498086 1.460579 2.460993 3.913796 9 H 2.694813 2.791059 2.162525 1.083727 4.934258 10 C 4.214426 2.849547 2.457486 3.696428 3.433315 11 C 3.692125 2.457267 2.861502 4.230042 2.134672 12 H 4.634366 3.472287 2.183450 2.664218 5.003197 13 H 5.303148 3.938725 3.457643 4.593154 4.305262 14 H 4.590142 3.457235 3.948288 5.315897 2.495505 15 S 3.115672 3.169146 2.810925 2.325920 4.879956 16 O 2.102745 2.657094 3.002578 2.870394 4.039099 17 O 4.155503 3.821654 3.252240 3.032189 5.302068 18 H 1.084542 2.169932 2.778793 2.682002 3.720832 19 H 3.967011 3.463866 2.146839 1.082707 5.588962 6 7 8 9 10 6 H 0.000000 7 C 2.710862 0.000000 8 C 4.633593 2.823590 0.000000 9 H 3.719860 4.228993 3.445816 0.000000 10 C 4.862415 2.429959 1.354028 4.604383 0.000000 11 C 4.053701 1.353584 2.437527 4.932133 1.448632 12 H 5.577777 3.913090 1.089600 3.705802 2.134534 13 H 5.925200 3.392270 2.136624 5.557812 1.090112 14 H 4.776271 2.138023 3.397223 6.013960 2.180867 15 S 3.810771 4.261909 3.762251 2.545673 4.667399 16 O 2.529292 3.703381 4.196772 2.775221 4.867801 17 O 4.809088 4.587869 3.663650 3.624612 4.435903 18 H 1.811507 3.457911 4.218315 2.098113 4.923937 19 H 5.028486 4.642931 2.698961 1.801022 4.045027 11 12 13 14 15 11 C 0.000000 12 H 3.438153 0.000000 13 H 2.180177 2.491032 0.000000 14 H 1.087817 4.306865 2.463593 0.000000 15 S 4.886207 4.091785 5.550980 5.858120 0.000000 16 O 4.661650 4.822411 5.871248 5.575030 1.451840 17 O 4.859522 3.823766 5.116269 5.729213 1.425879 18 H 4.614364 4.921805 6.007186 5.570219 3.051013 19 H 4.870211 2.443839 4.762394 5.929544 2.796301 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 2.159894 4.317434 0.000000 19 H 3.705740 3.172482 3.713262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6574875 0.8107714 0.6889199 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.244863153395 3.820576485875 0.991943703318 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 1.441061685238 1.886955794375 0.666041534440 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 0.925483924950 -0.633530686050 1.664404637431 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 -1.281816353745 -1.173245918233 2.921858641871 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 H5 Shell 5 S 6 bf 17 - 17 3.986114605390 4.104409571582 -1.703340554673 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 H6 Shell 6 S 6 bf 18 - 18 -0.110692597960 5.573584712499 -0.056655879190 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 C7 Shell 7 SP 6 bf 19 - 22 3.657602724723 2.218124629985 -0.941969895733 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 2.698801038324 -2.649065336232 1.023241347530 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 H9 Shell 9 S 6 bf 27 - 27 -2.352794073119 0.243912621150 3.941052196025 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 4.754127651687 -2.212294824865 -0.436904681923 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 5.250458551311 0.282139891092 -1.449550335026 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.296920540548 -4.523503584703 1.774668267559 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.084855786929 -3.714897331346 -0.900590562602 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 6.918895864309 0.528316404149 -2.624929754063 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.903080039111 -0.528575296629 -0.546930206558 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.339703546018 2.139593281080 -0.848124206248 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.433333806724 -2.611546713590 -2.190404237341 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.675650397648 3.858420141412 2.458851172875 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.719218033642 -3.075372434002 3.535690822712 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0643452662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824967226E-02 A.U. after 23 cycles NFock= 22 Conv=0.32D-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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98976 1 1 C 1S 0.04407 0.20570 -0.00360 -0.33851 0.31394 2 1PX -0.00053 0.05322 -0.03964 -0.04412 0.08908 3 1PY -0.02948 -0.08543 0.00444 0.08566 -0.03166 4 1PZ -0.00118 -0.00997 0.00107 -0.01454 -0.04009 5 2 C 1S 0.06818 0.38382 -0.10969 -0.27894 0.29203 6 1PX -0.02353 0.01062 -0.04872 0.16611 0.03748 7 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19156 8 1PZ 0.00482 -0.00586 0.01388 -0.08310 -0.08856 9 3 C 1S 0.09724 0.38045 -0.12678 -0.27195 -0.31001 10 1PX -0.03425 0.03685 -0.04715 0.15042 0.04021 11 1PY 0.00677 0.03572 0.01150 -0.08261 0.18562 12 1PZ -0.00917 -0.04393 0.02570 -0.06010 -0.06058 13 4 C 1S 0.09885 0.18261 -0.02666 -0.30863 -0.30690 14 1PX -0.00115 0.08344 -0.03499 -0.07195 -0.09605 15 1PY 0.01571 0.03647 0.01516 -0.05436 0.02750 16 1PZ -0.04585 -0.04852 0.01270 0.04139 0.04128 17 5 H 1S 0.00664 0.09597 -0.04540 0.03479 0.17745 18 6 H 1S 0.01079 0.06885 -0.00173 -0.11761 0.14624 19 7 C 1S 0.02354 0.30724 -0.15148 0.14484 0.38241 20 1PX -0.01037 -0.03226 -0.00480 0.13183 -0.03102 21 1PY -0.00767 -0.09033 0.05329 -0.10973 0.01347 22 1PZ 0.00674 0.04648 -0.01384 -0.05439 0.01745 23 8 C 1S 0.03679 0.30297 -0.16233 0.15004 -0.36707 24 1PX -0.01454 0.00722 -0.01903 0.15421 0.04005 25 1PY 0.01570 0.10459 -0.04557 -0.00648 -0.01962 26 1PZ 0.00064 -0.03301 0.02464 -0.09604 -0.01962 27 9 H 1S 0.04545 0.07305 0.00803 -0.13944 -0.09546 28 10 C 1S 0.01745 0.28018 -0.16937 0.37493 -0.15793 29 1PX -0.00948 -0.07615 0.03873 -0.01538 0.08767 30 1PY 0.00541 0.07246 -0.03900 0.06647 0.07891 31 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07870 32 11 C 1S 0.01505 0.27693 -0.16404 0.36623 0.17679 33 1PX -0.00851 -0.09259 0.04629 -0.03899 -0.04932 34 1PY -0.00031 -0.00296 0.00636 -0.04772 0.13496 35 1PZ 0.00494 0.06169 -0.03271 0.03948 -0.00471 36 12 H 1S 0.01326 0.09188 -0.05033 0.03755 -0.16769 37 13 H 1S 0.00366 0.08044 -0.05200 0.14334 -0.06410 38 14 H 1S 0.00299 0.07872 -0.04975 0.13846 0.07089 39 15 S 1S 0.62511 -0.05901 0.05842 0.03923 -0.00587 40 1PX 0.12199 0.02337 0.01395 -0.03445 -0.01737 41 1PY 0.01083 0.16723 0.42117 0.08145 -0.00053 42 1PZ -0.18347 0.09983 0.09843 -0.05421 -0.04741 43 1D 0 -0.02556 -0.00854 -0.03374 -0.01125 -0.00118 44 1D+1 -0.01122 0.00767 0.00703 -0.00484 -0.00459 45 1D-1 0.04964 -0.02976 -0.05368 -0.00610 0.00755 46 1D+2 -0.08188 0.00794 -0.02463 -0.01971 -0.00525 47 1D-2 0.00387 0.01390 0.03385 0.00481 0.00161 48 16 O 1S 0.39511 0.16921 0.59367 0.15450 0.03066 49 1PX -0.02483 0.01493 -0.04286 -0.05876 0.02200 50 1PY -0.23577 -0.03172 -0.17858 -0.06511 0.01468 51 1PZ 0.00742 0.03343 0.04025 -0.03088 0.00264 52 17 O 1S 0.47508 -0.28192 -0.47891 -0.02380 0.05897 53 1PX -0.02959 0.02666 0.03269 -0.00838 -0.00905 54 1PY 0.22478 -0.07527 -0.09051 0.00981 0.01409 55 1PZ 0.14912 -0.05984 -0.10118 -0.01354 -0.00149 56 18 H 1S 0.02620 0.08192 0.01765 -0.15046 0.09581 57 19 H 1S 0.03501 0.05693 -0.01691 -0.10550 -0.14019 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.36731 0.27443 -0.15001 0.12070 -0.20913 2 1PX 0.01724 -0.09134 0.02575 -0.14436 0.10423 3 1PY -0.00270 0.05760 -0.17513 0.07426 -0.11820 4 1PZ -0.00294 0.05003 0.04925 0.02347 -0.07164 5 2 C 1S 0.10884 -0.19994 0.21733 -0.14602 0.16046 6 1PX -0.13707 -0.17437 -0.10157 -0.08218 0.11977 7 1PY 0.14116 0.14444 -0.25720 -0.06336 0.03448 8 1PZ 0.04173 0.06554 0.14592 0.06736 -0.08920 9 3 C 1S -0.13620 -0.18337 0.20358 0.16179 -0.13087 10 1PX 0.14825 -0.22229 0.01397 0.04677 -0.09436 11 1PY 0.01981 -0.00037 0.30598 -0.09993 0.13129 12 1PZ -0.08515 0.12751 -0.08086 0.02866 0.05401 13 4 C 1S -0.33199 0.31794 -0.16510 -0.09027 0.23977 14 1PX -0.02961 -0.09548 0.07808 0.16670 -0.10617 15 1PY 0.00326 0.02336 0.14303 -0.01672 0.00497 16 1PZ 0.01045 0.05887 -0.08025 -0.02334 0.13809 17 5 H 1S -0.12569 -0.06555 -0.24986 -0.04256 0.05752 18 6 H 1S 0.16778 0.13580 -0.17391 0.08560 -0.13452 19 7 C 1S -0.30084 -0.17140 -0.28633 -0.07352 0.10647 20 1PX -0.13933 0.14441 -0.05280 0.15104 -0.18573 21 1PY 0.06893 -0.04312 -0.17301 -0.07633 0.08886 22 1PZ 0.07018 -0.08818 0.08592 -0.08114 0.10137 23 8 C 1S 0.28024 -0.19862 -0.29885 0.04894 -0.12706 24 1PX 0.16267 0.12118 0.01987 -0.15539 0.18488 25 1PY -0.05308 -0.07507 0.18802 0.06586 -0.06197 26 1PZ -0.08803 -0.06445 -0.06077 0.09164 -0.09875 27 9 H 1S -0.13515 0.20958 -0.07439 -0.10494 0.18002 28 10 C 1S 0.30191 0.27567 0.10346 -0.14673 0.19184 29 1PX -0.08459 0.16800 0.14111 -0.00150 0.04890 30 1PY -0.14293 0.05066 0.14544 0.10893 -0.12682 31 1PZ 0.09582 -0.12553 -0.13066 -0.02704 0.00519 32 11 C 1S -0.26361 0.30223 0.10911 0.16771 -0.18834 33 1PX 0.03383 0.11958 0.06548 0.05360 -0.07105 34 1PY -0.20568 -0.15395 -0.22695 0.06315 -0.09172 35 1PZ 0.03406 -0.03767 0.02127 -0.05287 0.07416 36 12 H 1S 0.11608 -0.07447 -0.25269 0.02454 -0.06670 37 13 H 1S 0.15054 0.18168 0.05573 -0.11079 0.16355 38 14 H 1S -0.12724 0.19354 0.05820 0.12449 -0.15392 39 15 S 1S -0.04024 0.03296 -0.00688 -0.41636 -0.31012 40 1PX -0.01673 0.03054 0.00519 0.01563 0.02093 41 1PY 0.00275 -0.03435 0.01494 -0.00275 -0.00061 42 1PZ -0.05380 0.07897 -0.02595 -0.08778 -0.00339 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00103 -0.00489 0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 46 1D+2 -0.00409 0.01051 0.00028 -0.00765 -0.00642 47 1D-2 0.00227 -0.00062 0.00223 0.00005 -0.00124 48 16 O 1S 0.05733 -0.05197 -0.03161 0.41805 0.29722 49 1PX 0.03524 0.04910 -0.00432 0.07434 0.01831 50 1PY 0.03719 0.03397 -0.03250 0.25311 0.15717 51 1PZ 0.00898 0.05786 -0.01114 -0.02181 -0.04153 52 17 O 1S 0.06570 -0.01845 -0.00136 0.40033 0.31362 53 1PX -0.00669 0.00849 0.00029 0.03162 0.03587 54 1PY 0.00565 -0.00715 0.00761 -0.14187 -0.15208 55 1PZ -0.01140 0.02218 -0.01045 -0.13653 -0.11190 56 18 H 1S 0.15466 0.19282 -0.06938 0.12471 -0.16432 57 19 H 1S -0.14840 0.15594 -0.17931 -0.06042 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S -0.06473 -0.05332 0.01704 -0.04894 -0.03257 2 1PX 0.22169 -0.17256 -0.20525 -0.07222 -0.13484 3 1PY -0.15025 -0.20807 0.29060 -0.13084 -0.00040 4 1PZ -0.09528 0.21583 -0.00986 -0.19786 0.06724 5 2 C 1S 0.09190 -0.02705 -0.21226 0.01086 0.06881 6 1PX -0.11649 -0.17185 0.10940 -0.11277 0.09376 7 1PY 0.15450 -0.16603 -0.14004 -0.01969 -0.13596 8 1PZ 0.02316 0.17013 -0.05936 -0.21458 0.02852 9 3 C 1S 0.10235 -0.02698 0.20188 -0.05867 0.02352 10 1PX -0.15138 -0.08172 -0.16009 -0.10868 0.12599 11 1PY -0.05271 0.27297 -0.03033 -0.07564 0.08714 12 1PZ 0.09880 -0.01190 0.05984 -0.20843 -0.02673 13 4 C 1S -0.06816 -0.05979 -0.02749 -0.04061 -0.01655 14 1PX 0.25318 -0.06641 0.26013 -0.09833 -0.07589 15 1PY -0.02634 0.32440 0.11960 -0.11913 -0.06322 16 1PZ -0.14567 -0.02009 -0.21403 -0.22729 0.09510 17 5 H 1S 0.18349 0.11600 0.24061 -0.03702 -0.00017 18 6 H 1S -0.07237 -0.22059 0.18059 -0.03609 -0.04285 19 7 C 1S 0.00556 0.08365 0.17286 -0.01092 0.01846 20 1PX -0.00727 0.23840 0.00770 -0.08594 -0.03998 21 1PY 0.27421 0.02786 0.20118 -0.05554 0.01569 22 1PZ -0.07680 -0.16299 -0.07580 -0.05894 0.05472 23 8 C 1S 0.00622 0.07846 -0.18114 0.00665 -0.00802 24 1PX -0.11171 0.19921 0.05133 -0.07871 -0.04871 25 1PY -0.22489 -0.20043 0.18745 -0.05295 -0.05410 26 1PZ 0.12771 -0.07262 -0.10225 -0.08093 0.08926 27 9 H 1S -0.18852 0.14152 -0.11892 -0.11844 0.02536 28 10 C 1S 0.03725 -0.02565 0.18476 -0.01435 -0.02109 29 1PX 0.25919 -0.12184 0.10278 -0.04051 0.13822 30 1PY -0.22774 -0.24827 -0.12715 0.01216 -0.11628 31 1PZ -0.11134 0.14849 -0.04244 -0.07608 -0.02682 32 11 C 1S 0.03860 -0.03062 -0.19098 0.01706 -0.01865 33 1PX 0.30358 -0.01613 -0.14042 -0.04005 0.10127 34 1PY -0.00757 0.30611 -0.03167 -0.03909 0.03071 35 1PZ -0.20132 -0.07350 0.09185 -0.05563 -0.04727 36 12 H 1S 0.17608 0.10698 -0.24341 0.02855 0.06254 37 13 H 1S 0.25525 0.03182 0.21007 -0.02036 0.12015 38 14 H 1S 0.25330 0.02633 -0.21264 0.00545 0.07163 39 15 S 1S -0.03073 -0.00737 0.01929 0.00648 0.07336 40 1PX 0.00190 0.06358 0.04079 0.39718 -0.22148 41 1PY 0.03502 0.00452 -0.02766 -0.18224 -0.30999 42 1PZ -0.08731 0.08973 -0.00885 0.21489 -0.00517 43 1D 0 -0.00268 -0.00280 0.00172 -0.01160 0.01560 44 1D+1 -0.00336 0.00290 -0.00068 -0.01493 0.01174 45 1D-1 -0.01246 0.01548 0.00857 0.01636 0.06066 46 1D+2 -0.00076 0.00395 0.00910 0.03261 -0.01036 47 1D-2 0.00188 0.00698 -0.00374 0.00078 -0.02736 48 16 O 1S -0.01549 -0.02771 0.00332 0.09497 0.27028 49 1PX -0.02266 0.07667 0.04014 0.45801 -0.05683 50 1PY -0.06263 -0.00541 0.04548 0.12526 0.48180 51 1PZ -0.09599 0.13694 0.01600 0.15936 -0.00975 52 17 O 1S -0.00679 0.05623 -0.05063 -0.08536 -0.25816 53 1PX 0.00313 0.04405 0.01652 0.29465 -0.30345 54 1PY 0.02291 -0.05169 0.05081 -0.00580 0.20703 55 1PZ -0.04023 0.00124 0.03789 0.26847 0.35892 56 18 H 1S -0.19352 0.16451 0.10395 -0.08813 0.09181 57 19 H 1S -0.07796 -0.21221 -0.17339 0.02488 0.06885 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 1 1 C 1S -0.02746 -0.02140 0.01518 -0.03228 -0.04342 2 1PX -0.13825 0.11000 0.10614 0.15894 -0.01849 3 1PY 0.10654 -0.08602 -0.26429 0.25767 -0.12936 4 1PZ 0.09392 -0.08809 0.07911 -0.37964 0.16326 5 2 C 1S 0.02348 -0.04403 -0.02538 -0.00999 -0.05469 6 1PX 0.17796 -0.17297 -0.15877 0.01764 0.13875 7 1PY -0.12353 0.06539 0.24165 -0.02052 0.22697 8 1PZ -0.05122 0.06962 0.03762 -0.13011 0.01356 9 3 C 1S 0.03929 0.04621 -0.03069 0.01777 -0.04981 10 1PX 0.21366 0.15738 -0.19037 -0.15523 0.01942 11 1PY -0.03502 -0.03192 -0.13926 0.07404 -0.14789 12 1PZ -0.14803 -0.08090 0.08455 0.01863 0.20634 13 4 C 1S -0.06369 0.02050 -0.01738 0.02973 -0.02586 14 1PX -0.20497 -0.13071 0.18686 0.00442 0.06027 15 1PY 0.00247 0.02104 -0.13442 0.43043 0.38988 16 1PZ 0.02509 0.09365 -0.20411 -0.08182 0.05963 17 5 H 1S 0.09211 0.29313 0.02062 -0.10803 0.09915 18 6 H 1S 0.01226 -0.01756 -0.18790 0.29801 -0.17252 19 7 C 1S 0.01948 -0.06579 0.01682 -0.06878 0.04244 20 1PX -0.14714 0.06077 0.08302 -0.07917 -0.08196 21 1PY 0.17223 0.40627 -0.01148 -0.10186 0.18467 22 1PZ 0.06746 -0.17334 -0.05847 0.00145 0.14729 23 8 C 1S 0.02376 0.05968 -0.02717 0.05496 0.06995 24 1PX -0.18489 0.11672 0.03912 0.06133 -0.08355 25 1PY 0.06882 0.40582 0.02039 -0.12806 -0.03322 26 1PZ 0.10011 -0.17747 -0.07194 -0.05216 0.21987 27 9 H 1S 0.07333 0.09714 -0.20752 0.17889 0.18926 28 10 C 1S -0.02188 0.03193 0.05398 -0.04948 0.00716 29 1PX 0.17873 -0.23996 -0.09808 -0.12997 0.09946 30 1PY -0.04141 0.11250 0.13239 0.02550 0.33998 31 1PZ -0.10198 0.12753 0.00211 0.02964 -0.01315 32 11 C 1S -0.03619 -0.03056 0.01380 0.05909 0.02612 33 1PX 0.20460 0.23916 -0.18039 0.03964 0.03054 34 1PY -0.11152 -0.06662 -0.04200 0.00139 -0.28757 35 1PZ -0.09228 -0.14961 0.11785 -0.08934 0.20261 36 12 H 1S 0.02143 -0.29556 -0.05239 0.08177 0.12640 37 13 H 1S 0.11429 -0.17797 -0.09176 -0.11137 -0.13533 38 14 H 1S 0.13020 0.17884 -0.15487 0.09503 -0.07941 39 15 S 1S 0.07593 -0.00168 0.08335 0.05286 -0.02535 40 1PX -0.04414 -0.00845 -0.24937 -0.12828 0.11601 41 1PY 0.07921 -0.05548 -0.06356 -0.05513 -0.05340 42 1PZ 0.34101 -0.00655 0.24272 0.13858 -0.02364 43 1D 0 -0.04885 0.00613 -0.04649 -0.01242 0.00824 44 1D+1 0.01744 -0.00049 0.03381 0.02082 -0.01474 45 1D-1 0.01016 0.00270 0.02950 0.00886 0.02580 46 1D+2 -0.04062 0.00251 -0.05451 -0.01555 0.00856 47 1D-2 0.00596 -0.00169 -0.00107 -0.00289 -0.00701 48 16 O 1S -0.08587 0.05091 0.05639 0.05402 0.03584 49 1PX -0.12499 0.02928 -0.23416 -0.11566 0.12704 50 1PY -0.12771 0.06866 0.09112 0.10278 0.05873 51 1PZ 0.40028 -0.05086 0.28488 0.05772 0.02348 52 17 O 1S 0.20926 -0.04081 0.06789 0.02780 -0.06070 53 1PX 0.03624 -0.03004 -0.24962 -0.14119 0.10619 54 1PY -0.37227 0.03594 -0.27033 -0.14066 0.12737 55 1PZ 0.02254 0.05638 0.17378 0.10472 0.08073 56 18 H 1S 0.12422 -0.11246 -0.01207 -0.27504 0.09295 57 19 H 1S 0.00474 0.02793 0.00591 -0.28425 -0.27243 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 1 1 C 1S 0.00246 0.03783 0.02890 -0.02394 -0.01986 2 1PX 0.18274 0.15934 0.14568 -0.05424 0.04850 3 1PY 0.14397 -0.09798 0.07627 0.13264 0.01234 4 1PZ -0.00654 -0.21897 0.17699 -0.08392 -0.15177 5 2 C 1S 0.02276 -0.06338 -0.00116 0.01129 0.01116 6 1PX 0.14889 -0.27713 -0.01796 -0.11981 -0.10692 7 1PY 0.06822 0.04902 0.01529 -0.28995 -0.06180 8 1PZ 0.27284 0.08624 0.15351 0.15402 0.04629 9 3 C 1S 0.02288 0.05794 0.00768 0.00236 0.01047 10 1PX 0.08806 0.26407 0.00385 -0.03817 0.01315 11 1PY 0.08960 -0.09189 0.01500 0.34543 0.09016 12 1PZ 0.21227 -0.04256 -0.10918 -0.05563 -0.02376 13 4 C 1S -0.01310 -0.05462 -0.01166 -0.02088 -0.01032 14 1PX 0.09832 -0.16787 -0.10493 -0.05107 -0.02999 15 1PY -0.10076 0.12022 0.04606 -0.17564 -0.06267 16 1PZ 0.01522 0.19122 -0.02750 -0.00381 0.00906 17 5 H 1S -0.07572 0.03090 0.05129 0.24627 0.06155 18 6 H 1S 0.10697 0.05578 0.00490 0.12880 0.06981 19 7 C 1S -0.03335 -0.00306 -0.00502 -0.01065 -0.01873 20 1PX 0.22458 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0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 0.857456 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846396 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808460 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645448 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621893 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848875 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826410 Mulliken charges: 1 1 C -0.101414 2 C -0.141977 3 C 0.191589 4 C -0.529662 5 H 0.143514 6 H 0.147424 7 C -0.079250 8 C -0.243037 9 H 0.173325 10 C -0.058279 11 C -0.209077 12 H 0.161782 13 H 0.142544 14 H 0.153604 15 S 1.191540 16 O -0.645448 17 O -0.621893 18 H 0.151125 19 H 0.173590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197135 2 C -0.141977 3 C 0.191589 4 C -0.182747 7 C 0.064264 8 C -0.081255 10 C 0.084265 11 C -0.055473 15 S 1.191540 16 O -0.645448 17 O -0.621893 APT charges: 1 1 C -0.101414 2 C -0.141977 3 C 0.191589 4 C -0.529662 5 H 0.143514 6 H 0.147424 7 C -0.079250 8 C -0.243037 9 H 0.173325 10 C -0.058279 11 C -0.209077 12 H 0.161782 13 H 0.142544 14 H 0.153604 15 S 1.191540 16 O -0.645448 17 O -0.621893 18 H 0.151125 19 H 0.173590 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.197135 2 C -0.141977 3 C 0.191589 4 C -0.182747 7 C 0.064264 8 C -0.081255 10 C 0.084265 11 C -0.055473 15 S 1.191540 16 O -0.645448 17 O -0.621893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4330 Y= 1.3982 Z= 2.4957 Tot= 2.8933 N-N= 3.410643452662D+02 E-N=-6.107089212042D+02 KE=-3.438854988781D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166868 -0.910243 2 O -1.097430 -1.073337 3 O -1.081535 -0.901471 4 O -1.015893 -1.014804 5 O -0.989759 -1.004418 6 O -0.902931 -0.910538 7 O -0.846321 -0.860953 8 O -0.773030 -0.778208 9 O -0.746401 -0.663240 10 O -0.713352 -0.678530 11 O -0.633001 -0.623531 12 O -0.610600 -0.581175 13 O -0.591269 -0.608792 14 O -0.564098 -0.457048 15 O -0.542231 -0.411857 16 O -0.534579 -0.438533 17 O -0.527141 -0.524050 18 O -0.517154 -0.439458 19 O -0.510292 -0.510866 20 O -0.496219 -0.483936 21 O -0.478655 -0.444141 22 O -0.454125 -0.442659 23 O -0.439608 -0.332769 24 O -0.433487 -0.429662 25 O -0.424432 -0.287675 26 O -0.399852 -0.381523 27 O -0.378267 -0.372098 28 O -0.341872 -0.293115 29 O -0.310614 -0.335644 30 V -0.035463 -0.293175 31 V -0.008141 -0.172472 32 V 0.022673 -0.138755 33 V 0.031838 -0.272289 34 V 0.045125 -0.197320 35 V 0.093213 -0.224242 36 V 0.104188 -0.046712 37 V 0.140929 -0.216698 38 V 0.143115 -0.210919 39 V 0.158665 -0.229717 40 V 0.169288 -0.198196 41 V 0.181689 -0.213887 42 V 0.187312 -0.207648 43 V 0.193705 -0.211953 44 V 0.206815 -0.223413 45 V 0.208167 -0.236801 46 V 0.212829 -0.253357 47 V 0.214351 -0.248293 48 V 0.214705 -0.242274 49 V 0.223196 -0.221076 50 V 0.224981 -0.220823 51 V 0.226761 -0.233534 52 V 0.233134 -0.242239 53 V 0.284560 -0.064576 54 V 0.293997 -0.120917 55 V 0.300038 -0.096027 56 V 0.305189 -0.103162 57 V 0.335966 -0.038826 Total kinetic energy from orbitals=-3.438854988781D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.481 -5.275 124.262 -19.022 1.586 50.923 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030748 -0.000005172 -0.000016527 2 6 0.000012200 -0.000005647 0.000002283 3 6 -0.000002040 0.000000552 -0.000003692 4 6 -0.000002898 0.000005473 -0.000004664 5 1 0.000000149 -0.000000124 -0.000000070 6 1 0.000009552 0.000004270 0.000003637 7 6 -0.000002561 0.000000901 0.000003579 8 6 -0.000001497 -0.000000504 0.000000397 9 1 -0.000000407 -0.000002014 -0.000002793 10 6 0.000001149 0.000001862 -0.000000516 11 6 0.000000132 -0.000002237 0.000000098 12 1 -0.000000405 0.000000040 -0.000000767 13 1 0.000000009 -0.000000240 -0.000000147 14 1 0.000000237 0.000000106 0.000000108 15 16 0.000006750 -0.000013940 0.000010653 16 8 0.000007276 0.000013432 0.000004967 17 8 0.000000286 0.000001721 0.000002588 18 1 0.000003682 -0.000000617 0.000003409 19 1 -0.000000865 0.000002136 -0.000002543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030748 RMS 0.000006402 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 0.2659 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 -0.071121 2.039975 0.556609 2 6 0 0.805789 1.011780 0.374790 3 6 0 0.531347 -0.326127 0.904087 4 6 0 -0.625258 -0.611158 1.579941 5 1 0 2.153522 2.181457 -0.882531 6 1 0 0.006149 2.972340 0.011048 7 6 0 1.979722 1.183360 -0.479243 8 6 0 1.470342 -1.393570 0.560575 9 1 0 -1.205171 0.140566 2.102470 10 6 0 2.556809 -1.162667 -0.211500 11 6 0 2.820150 0.158786 -0.748153 12 1 0 1.256982 -2.385458 0.958113 13 1 0 3.261273 -1.957186 -0.457886 14 1 0 3.702749 0.286954 -1.371125 15 16 0 -2.028536 -0.271124 -0.276270 16 8 0 -1.741642 1.136350 -0.436529 17 8 0 -1.777156 -1.375299 -1.140095 18 1 0 -0.847767 2.050983 1.313501 19 1 0 -0.860140 -1.616928 1.904037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363530 0.000000 3 C 2.466201 1.464743 0.000000 4 C 2.895304 2.476735 1.369583 0.000000 5 H 2.653333 2.182975 3.480148 4.645868 0.000000 6 H 1.083010 2.148377 3.457345 3.962519 2.456662 7 C 2.452088 1.461824 2.507976 3.774448 1.090433 8 C 3.763689 2.502370 1.462582 2.458214 3.915368 9 H 2.698797 2.790672 2.160884 1.083708 4.935208 10 C 4.213422 2.852723 2.459030 3.693098 3.434544 11 C 3.687916 2.458912 2.864203 4.228909 2.133928 12 H 4.637835 3.476358 2.184103 2.660383 5.004844 13 H 5.302014 3.941766 3.459454 4.590170 4.305323 14 H 4.585994 3.459186 3.950981 5.314795 2.495591 15 S 3.141073 3.178541 2.819445 2.351666 4.885930 16 O 2.143246 2.676409 3.017047 2.892447 4.057520 17 O 4.177734 3.829442 3.257089 3.051126 5.307267 18 H 1.084521 2.166880 2.778530 2.684678 3.721198 19 H 3.976311 3.467567 2.145297 1.082488 5.592391 6 7 8 9 10 6 H 0.000000 7 C 2.708473 0.000000 8 C 4.637565 2.825112 0.000000 9 H 3.722940 4.230390 3.448098 0.000000 10 C 4.863505 2.430753 1.352711 4.604928 0.000000 11 C 4.051058 1.352177 2.438147 4.932503 1.450374 12 H 5.582787 3.914691 1.089679 3.708442 2.133720 13 H 5.925872 3.392029 2.135969 5.559236 1.090063 14 H 4.773527 2.137246 3.396950 6.014563 2.181585 15 S 3.839603 4.268824 3.768600 2.550652 4.671663 16 O 2.574093 3.721906 4.208510 2.779551 4.879836 17 O 4.838106 4.593212 3.665904 3.624809 4.437426 18 H 1.809545 3.458525 4.219653 2.097595 4.923851 19 H 5.039369 4.646122 2.699244 1.802001 4.044426 11 12 13 14 15 11 C 0.000000 12 H 3.439188 0.000000 13 H 2.180868 2.491115 0.000000 14 H 1.087889 4.306845 2.462737 0.000000 15 S 4.890527 4.097406 5.554987 5.861552 0.000000 16 O 4.675755 4.831139 5.882142 5.588949 1.445329 17 O 4.862330 3.824773 5.117594 5.731128 1.424285 18 H 4.613506 4.923238 6.007283 5.570118 3.051847 19 H 4.871530 2.442870 4.762405 5.930548 2.816039 16 17 18 19 16 O 0.000000 17 O 2.608572 0.000000 18 H 2.167526 4.315473 0.000000 19 H 3.719655 3.188423 3.715166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487038 0.8073889 0.6867987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6985510953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.078752 0.017725 0.037943 Rot= 1.000000 -0.000026 -0.000017 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553420679643E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000850561 0.000837543 0.000958212 2 6 0.000474095 -0.000014613 0.000173856 3 6 0.000348946 0.000119899 0.000078626 4 6 0.000617505 0.000093150 0.001212690 5 1 0.000020143 -0.000000842 -0.000010600 6 1 0.000218681 0.000096930 0.000217486 7 6 0.000112813 0.000091387 0.000049425 8 6 -0.000062388 -0.000032952 0.000015043 9 1 0.000071772 -0.000055455 -0.000006853 10 6 0.000050322 -0.000012831 -0.000110997 11 6 0.000066071 -0.000147179 -0.000079390 12 1 -0.000002408 -0.000007986 -0.000011194 13 1 -0.000004524 -0.000005228 -0.000012990 14 1 -0.000004130 -0.000016219 -0.000018318 15 16 -0.001136213 -0.000581660 -0.001528373 16 8 -0.001655115 -0.000071649 -0.000834630 17 8 -0.000205419 -0.000366061 -0.000119010 18 1 0.000150873 0.000059301 -0.000106104 19 1 0.000088415 0.000014467 0.000133120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655115 RMS 0.000467387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002785 at pt 18 Maximum DWI gradient std dev = 0.072056348 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.26576 # 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 -0.055320 2.048424 0.568192 2 6 0 0.808424 1.015301 0.377403 3 6 0 0.532357 -0.325813 0.907243 4 6 0 -0.613946 -0.609920 1.593858 5 1 0 2.156837 2.181609 -0.883156 6 1 0 0.031202 2.986385 0.034113 7 6 0 1.982789 1.183711 -0.479366 8 6 0 1.470981 -1.394343 0.559823 9 1 0 -1.204623 0.143079 2.101610 10 6 0 2.556457 -1.163914 -0.212176 11 6 0 2.820594 0.158527 -0.749304 12 1 0 1.256681 -2.386293 0.956862 13 1 0 3.260592 -1.958263 -0.459843 14 1 0 3.702488 0.284743 -1.373786 15 16 0 -2.033658 -0.272366 -0.283529 16 8 0 -1.757751 1.132504 -0.443864 17 8 0 -1.779097 -1.378699 -1.141281 18 1 0 -0.847846 2.052486 1.307845 19 1 0 -0.850265 -1.614670 1.919341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360073 0.000000 3 C 2.469275 1.468172 0.000000 4 C 2.903592 2.478758 1.366078 0.000000 5 H 2.649112 2.183461 3.483049 4.648169 0.000000 6 H 1.082819 2.146415 3.461815 3.972710 2.450995 7 C 2.449285 1.463403 2.510995 3.776030 1.090477 8 C 3.765941 2.505722 1.464060 2.455905 3.916634 9 H 2.702334 2.790344 2.159508 1.083383 4.935976 10 C 4.213012 2.855205 2.460181 3.690546 3.435467 11 C 3.684886 2.460153 2.866140 4.228118 2.133389 12 H 4.641027 3.479590 2.184648 2.657163 5.006164 13 H 5.301478 3.944133 3.460792 4.587785 4.305346 14 H 4.582900 3.460633 3.952923 5.314032 2.495567 15 S 3.166278 3.189412 2.829351 2.377836 4.893036 16 O 2.182072 2.696937 3.032618 2.914899 4.076469 17 O 4.199867 3.838346 3.263103 3.070762 5.313568 18 H 1.084066 2.164418 2.778803 2.687920 3.720925 19 H 3.984445 3.470673 2.144095 1.082271 5.595390 6 7 8 9 10 6 H 0.000000 7 C 2.705917 0.000000 8 C 4.641133 2.826344 0.000000 9 H 3.726419 4.231306 3.449584 0.000000 10 C 4.864417 2.431425 1.351791 4.605167 0.000000 11 C 4.048608 1.351216 2.438580 4.932577 1.451594 12 H 5.587391 3.915982 1.089739 3.710281 2.133139 13 H 5.926424 3.391926 2.135517 5.560110 1.090016 14 H 4.770680 2.136702 3.396734 6.014831 2.182048 15 S 3.870917 4.276723 3.775257 2.559059 4.676442 16 O 2.620245 3.741059 4.221025 2.786458 4.892812 17 O 4.869568 4.599551 3.668379 3.627970 4.439189 18 H 1.807564 3.458524 4.221033 2.098377 4.923918 19 H 5.049829 4.648755 2.699077 1.802352 4.043798 11 12 13 14 15 11 C 0.000000 12 H 3.439903 0.000000 13 H 2.181326 2.491170 0.000000 14 H 1.087955 4.306777 2.462040 0.000000 15 S 4.895546 4.102875 5.558994 5.865356 0.000000 16 O 4.690753 4.840534 5.893799 5.603362 1.440657 17 O 4.865580 3.825362 5.118469 5.733138 1.422853 18 H 4.612633 4.924934 6.007503 5.569703 3.056724 19 H 4.872483 2.441513 4.762113 5.931275 2.838104 16 17 18 19 16 O 0.000000 17 O 2.606336 0.000000 18 H 2.177792 4.317230 0.000000 19 H 3.735670 3.207151 3.717790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395763 0.8037680 0.6844826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3060240294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000392 0.000184 0.000271 Rot= 1.000000 -0.000032 -0.000032 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585074307548E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-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 0.001665377 0.001155562 0.001448381 2 6 0.000533332 0.000215728 0.000315363 3 6 0.000346929 0.000139948 0.000270822 4 6 0.001194525 0.000186932 0.001782504 5 1 0.000035924 0.000000273 -0.000007792 6 1 0.000288332 0.000113907 0.000299207 7 6 0.000306645 0.000087524 0.000049430 8 6 0.000000232 -0.000062106 -0.000034621 9 1 0.000063587 -0.000022967 0.000004185 10 6 0.000010408 -0.000095242 -0.000142318 11 6 0.000084496 -0.000131408 -0.000137775 12 1 -0.000003669 -0.000008983 -0.000014483 13 1 -0.000008915 -0.000010998 -0.000022843 14 1 -0.000005619 -0.000024869 -0.000028739 15 16 -0.001770031 -0.000643653 -0.002443786 16 8 -0.002650261 -0.000391179 -0.001229127 17 8 -0.000329685 -0.000593219 -0.000201557 18 1 0.000112412 0.000059455 -0.000098519 19 1 0.000125983 0.000025295 0.000191670 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650261 RMS 0.000733329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001793 at pt 14 Maximum DWI gradient std dev = 0.039874157 at pt 12 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 0.53149 # 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 -0.040000 2.056562 0.579683 2 6 0 0.811485 1.018636 0.380177 3 6 0 0.533784 -0.325219 0.910382 4 6 0 -0.602775 -0.608252 1.607683 5 1 0 2.160491 2.181763 -0.883444 6 1 0 0.056471 3.000062 0.057573 7 6 0 1.986049 1.184080 -0.479195 8 6 0 1.471618 -1.394947 0.559156 9 1 0 -1.203025 0.145764 2.101887 10 6 0 2.556120 -1.165157 -0.213058 11 6 0 2.821138 0.158091 -0.750506 12 1 0 1.256276 -2.386969 0.955596 13 1 0 3.259629 -1.959549 -0.462164 14 1 0 3.702163 0.282418 -1.376697 15 16 0 -2.038986 -0.273803 -0.290967 16 8 0 -1.773966 1.129109 -0.450990 17 8 0 -1.781110 -1.382388 -1.142582 18 1 0 -0.846730 2.054737 1.303298 19 1 0 -0.839612 -1.611903 1.935525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357247 0.000000 3 C 2.472139 1.471116 0.000000 4 C 2.911140 2.480659 1.363123 0.000000 5 H 2.645482 2.183900 3.485533 4.650327 0.000000 6 H 1.082635 2.144800 3.465920 3.982133 2.445818 7 C 2.446900 1.464750 2.513559 3.777503 1.090513 8 C 3.768066 2.508623 1.465336 2.453855 3.917715 9 H 2.705713 2.790061 2.158243 1.083087 4.936672 10 C 4.212808 2.857382 2.461190 3.688341 3.436250 11 C 3.682350 2.461237 2.867773 4.227472 2.132927 12 H 4.643986 3.482397 2.185143 2.654265 5.007293 13 H 5.301145 3.946205 3.461957 4.585677 4.305351 14 H 4.580261 3.461885 3.954564 5.313409 2.495509 15 S 3.191329 3.200940 2.839900 2.404044 4.900657 16 O 2.220157 2.718014 3.048626 2.937388 4.095735 17 O 4.221853 3.847760 3.269709 3.090585 5.320389 18 H 1.083714 2.162252 2.779279 2.691408 3.720397 19 H 3.991907 3.473466 2.143056 1.082075 5.598134 6 7 8 9 10 6 H 0.000000 7 C 2.703550 0.000000 8 C 4.644387 2.827400 0.000000 9 H 3.729956 4.232054 3.450728 0.000000 10 C 4.865237 2.432020 1.351023 4.605285 0.000000 11 C 4.046378 1.350421 2.438922 4.932564 1.452607 12 H 5.591608 3.917088 1.089791 3.711722 2.132644 13 H 5.926895 3.391858 2.135147 5.560753 1.089971 14 H 4.767997 2.136247 3.396529 6.014989 2.182416 15 S 3.902642 4.285063 3.782065 2.569166 4.681408 16 O 2.666383 3.760523 4.233801 2.794660 4.906110 17 O 4.901321 4.606336 3.671009 3.632630 4.441032 18 H 1.805891 3.458318 4.222417 2.099731 4.924068 19 H 5.059633 4.651102 2.698749 1.802536 4.043140 11 12 13 14 15 11 C 0.000000 12 H 3.440480 0.000000 13 H 2.181699 2.491215 0.000000 14 H 1.088016 4.306689 2.461427 0.000000 15 S 4.900869 4.108302 5.562946 5.869326 0.000000 16 O 4.706121 4.850120 5.905677 5.617990 1.436665 17 O 4.869033 3.825865 5.119094 5.735213 1.421517 18 H 4.611793 4.926691 6.007789 5.569194 3.063537 19 H 4.873266 2.440027 4.761674 5.931862 2.861167 16 17 18 19 16 O 0.000000 17 O 2.604989 0.000000 18 H 2.189540 4.320790 0.000000 19 H 3.752549 3.227047 3.720754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304490 0.8000443 0.6820909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9061681056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627643023978E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-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=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-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 0.002030283 0.001286160 0.001704546 2 6 0.000631800 0.000321008 0.000415269 3 6 0.000400118 0.000183126 0.000372671 4 6 0.001491856 0.000303039 0.002085414 5 1 0.000049178 0.000001017 -0.000002099 6 1 0.000332945 0.000126409 0.000346530 7 6 0.000443263 0.000090354 0.000093623 8 6 0.000032939 -0.000057430 -0.000051613 9 1 0.000070869 -0.000003463 0.000018828 10 6 -0.000008406 -0.000141100 -0.000188219 11 6 0.000110276 -0.000149138 -0.000177273 12 1 -0.000006036 -0.000007878 -0.000017242 13 1 -0.000014687 -0.000016810 -0.000032540 14 1 -0.000006892 -0.000031054 -0.000037450 15 16 -0.002189149 -0.000767380 -0.003004725 16 8 -0.003220905 -0.000469716 -0.001406628 17 8 -0.000410956 -0.000772286 -0.000267041 18 1 0.000110440 0.000065049 -0.000081863 19 1 0.000153066 0.000040091 0.000229814 ------------------------------------------------------------------- Cartesian Forces: Max 0.003220905 RMS 0.000887306 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001225 at pt 14 Maximum DWI gradient std dev = 0.022619932 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.79725 # 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 -0.025209 2.064299 0.591037 2 6 0 0.815034 1.021836 0.383149 3 6 0 0.535655 -0.324316 0.913535 4 6 0 -0.591752 -0.606015 1.621334 5 1 0 2.164669 2.181964 -0.883212 6 1 0 0.081643 3.013199 0.081203 7 6 0 1.989616 1.184483 -0.478654 8 6 0 1.472260 -1.395373 0.558561 9 1 0 -1.200373 0.148869 2.103179 10 6 0 2.555769 -1.166431 -0.214194 11 6 0 2.821817 0.157469 -0.751763 12 1 0 1.255735 -2.387465 0.954303 13 1 0 3.258305 -1.961105 -0.464952 14 1 0 3.701813 0.279948 -1.379858 15 16 0 -2.044527 -0.275448 -0.298595 16 8 0 -1.790358 1.126134 -0.457822 17 8 0 -1.783211 -1.386389 -1.144006 18 1 0 -0.844398 2.057541 1.300013 19 1 0 -0.828382 -1.608453 1.952411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354974 0.000000 3 C 2.474683 1.473597 0.000000 4 C 2.917715 2.482347 1.360654 0.000000 5 H 2.642503 2.184281 3.487610 4.652250 0.000000 6 H 1.082479 2.143493 3.469570 3.990511 2.441322 7 C 2.444961 1.465879 2.515684 3.778795 1.090541 8 C 3.769986 2.511098 1.466423 2.452084 3.918607 9 H 2.708589 2.789703 2.157071 1.082795 4.937157 10 C 4.212774 2.859282 2.462071 3.686478 3.436902 11 C 3.680309 2.462181 2.869124 4.226932 2.132534 12 H 4.646610 3.484791 2.185580 2.651736 5.008224 13 H 5.300987 3.948010 3.462965 4.583863 4.305346 14 H 4.578103 3.462959 3.955924 5.312888 2.495422 15 S 3.216132 3.213224 2.851138 2.430218 4.908970 16 O 2.257434 2.739740 3.065088 2.959711 4.115577 17 O 4.243606 3.857800 3.276982 3.110573 5.327937 18 H 1.083403 2.160333 2.779776 2.694736 3.719737 19 H 3.998442 3.475891 2.142165 1.081892 5.600569 6 7 8 9 10 6 H 0.000000 7 C 2.701482 0.000000 8 C 4.647278 2.828273 0.000000 9 H 3.733141 4.232539 3.451593 0.000000 10 C 4.865992 2.432543 1.350392 4.605306 0.000000 11 C 4.044452 1.349780 2.439174 4.932422 1.453435 12 H 5.595353 3.918005 1.089836 3.712866 2.132229 13 H 5.927325 3.391826 2.134851 5.561214 1.089928 14 H 4.765605 2.135877 3.396333 6.014994 2.182705 15 S 3.934469 4.293964 3.789028 2.580922 4.686544 16 O 2.712185 3.780482 4.246847 2.803900 4.919760 17 O 4.933071 4.613707 3.673813 3.638808 4.442936 18 H 1.804531 3.457965 4.223655 2.101148 4.924222 19 H 5.068455 4.653137 2.698365 1.802579 4.042529 11 12 13 14 15 11 C 0.000000 12 H 3.440925 0.000000 13 H 2.182003 2.491256 0.000000 14 H 1.088070 4.306588 2.460909 0.000000 15 S 4.906535 4.113647 5.566789 5.873501 0.000000 16 O 4.721957 4.859852 5.917778 5.632950 1.433314 17 O 4.872744 3.826257 5.119403 5.737403 1.420279 18 H 4.610986 4.928301 6.008060 5.568624 3.072246 19 H 4.873909 2.438569 4.761199 5.932347 2.884951 16 17 18 19 16 O 0.000000 17 O 2.604548 0.000000 18 H 2.202803 4.326113 0.000000 19 H 3.769959 3.247893 3.723626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213872 0.7962116 0.6796163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5001849223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 -0.000045 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675743555126E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-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=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002163082 0.001291306 0.001794331 2 6 0.000711284 0.000375483 0.000482692 3 6 0.000451253 0.000226179 0.000434075 4 6 0.001621920 0.000414583 0.002183024 5 1 0.000060254 0.000002060 0.000005970 6 1 0.000345237 0.000122639 0.000362535 7 6 0.000546711 0.000091700 0.000148862 8 6 0.000053868 -0.000038274 -0.000055488 9 1 0.000078482 0.000013654 0.000033479 10 6 -0.000025995 -0.000170654 -0.000232832 11 6 0.000133950 -0.000166413 -0.000200180 12 1 -0.000008254 -0.000005476 -0.000018252 13 1 -0.000020918 -0.000021736 -0.000041158 14 1 -0.000007379 -0.000034798 -0.000042861 15 16 -0.002421594 -0.000856226 -0.003292324 16 8 -0.003499851 -0.000481691 -0.001437411 17 8 -0.000459235 -0.000884390 -0.000313445 18 1 0.000110150 0.000068524 -0.000058707 19 1 0.000167034 0.000053529 0.000247688 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499851 RMS 0.000959114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000840 at pt 33 Maximum DWI gradient std dev = 0.015892335 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 1.06302 # 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 -0.010891 2.071624 0.602224 2 6 0 0.819069 1.024948 0.386333 3 6 0 0.537949 -0.323113 0.916751 4 6 0 -0.580882 -0.603197 1.634735 5 1 0 2.169448 2.182245 -0.882383 6 1 0 0.106349 3.025620 0.104627 7 6 0 1.993534 1.184928 -0.477739 8 6 0 1.472911 -1.395629 0.558037 9 1 0 -1.196784 0.152477 2.105329 10 6 0 2.555369 -1.167755 -0.215597 11 6 0 2.822637 0.156685 -0.753069 12 1 0 1.255065 -2.387778 0.953017 13 1 0 3.256578 -1.962941 -0.468252 14 1 0 3.701479 0.277341 -1.383214 15 16 0 -2.050260 -0.277283 -0.306378 16 8 0 -1.806949 1.123455 -0.464343 17 8 0 -1.785404 -1.390638 -1.145559 18 1 0 -0.840971 2.060737 1.297948 19 1 0 -0.816810 -1.604323 1.969700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353135 0.000000 3 C 2.476876 1.475683 0.000000 4 C 2.923292 2.483793 1.358577 0.000000 5 H 2.640109 2.184606 3.489340 4.653911 0.000000 6 H 1.082339 2.142433 3.472728 3.997728 2.437591 7 C 2.443413 1.466827 2.517442 3.779888 1.090562 8 C 3.771666 2.513202 1.467351 2.450569 3.919332 9 H 2.710865 2.789232 2.155969 1.082515 4.937398 10 C 4.212849 2.860944 2.462846 3.684904 3.437447 11 C 3.678681 2.463007 2.870245 4.226461 2.132200 12 H 4.648867 3.486821 2.185958 2.649560 5.008983 13 H 5.300942 3.949588 3.463844 4.582309 4.305337 14 H 4.576364 3.463885 3.957057 5.312436 2.495318 15 S 3.240671 3.226253 2.863035 2.456259 4.918028 16 O 2.293995 2.762124 3.081968 2.981727 4.136125 17 O 4.265078 3.868466 3.284920 3.130650 5.336255 18 H 1.083136 2.158619 2.780193 2.697706 3.719037 19 H 4.004008 3.477962 2.141395 1.081719 5.602697 6 7 8 9 10 6 H 0.000000 7 C 2.699771 0.000000 8 C 4.649787 2.828985 0.000000 9 H 3.735761 4.232767 3.452248 0.000000 10 C 4.866686 2.433001 1.349871 4.605253 0.000000 11 C 4.042852 1.349260 2.439352 4.932160 1.454114 12 H 5.598589 3.918753 1.089874 3.713796 2.131878 13 H 5.927721 3.391821 2.134615 5.561542 1.089886 14 H 4.763577 2.135574 3.396145 6.014856 2.182934 15 S 3.965987 4.303451 3.796135 2.594118 4.691801 16 O 2.757293 3.801004 4.260109 2.813950 4.933694 17 O 4.964375 4.621676 3.676803 3.646361 4.444864 18 H 1.803450 3.457532 4.224688 2.102361 4.924338 19 H 5.076130 4.654880 2.697993 1.802532 4.041993 11 12 13 14 15 11 C 0.000000 12 H 3.441265 0.000000 13 H 2.182255 2.491294 0.000000 14 H 1.088119 4.306481 2.460479 0.000000 15 S 4.912534 4.118913 5.570473 5.877898 0.000000 16 O 4.738257 4.869662 5.930023 5.648276 1.430462 17 O 4.876710 3.826587 5.119361 5.739732 1.419130 18 H 4.610218 4.929669 6.008274 5.568032 3.082626 19 H 4.874443 2.437235 4.760747 5.932759 2.909118 16 17 18 19 16 O 0.000000 17 O 2.604838 0.000000 18 H 2.217494 4.332974 0.000000 19 H 3.787574 3.269353 3.726191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124594 0.7922806 0.6770658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0906273120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725752520015E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002151315 0.001223759 0.001776125 2 6 0.000771709 0.000397489 0.000525080 3 6 0.000495373 0.000264153 0.000468946 4 6 0.001639618 0.000510065 0.002146587 5 1 0.000069477 0.000003371 0.000015017 6 1 0.000335529 0.000111358 0.000355049 7 6 0.000623662 0.000093199 0.000204668 8 6 0.000066156 -0.000014179 -0.000051430 9 1 0.000084656 0.000028015 0.000045429 10 6 -0.000044142 -0.000188807 -0.000272907 11 6 0.000154594 -0.000179599 -0.000209840 12 1 -0.000010061 -0.000002638 -0.000017952 13 1 -0.000027106 -0.000025603 -0.000048540 14 1 -0.000007008 -0.000036684 -0.000045304 15 16 -0.002518077 -0.000914188 -0.003379754 16 8 -0.003583164 -0.000465546 -0.001380411 17 8 -0.000483225 -0.000937887 -0.000345636 18 1 0.000110633 0.000069289 -0.000034852 19 1 0.000170061 0.000064434 0.000249722 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583164 RMS 0.000975495 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= -0.0002782504 Current lowest Hessian eigenvalue = 0.0000110823 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 67 Maximum DWI gradient std dev = 0.012453610 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 1.32881 # 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 0.003002 2.078543 0.613203 2 6 0 0.823596 1.028014 0.389741 3 6 0 0.540653 -0.321617 0.920071 4 6 0 -0.570180 -0.599805 1.647818 5 1 0 2.174901 2.182639 -0.880891 6 1 0 0.130306 3.037224 0.127507 7 6 0 1.997844 1.185427 -0.476446 8 6 0 1.473573 -1.395726 0.557582 9 1 0 -1.192356 0.156644 2.108197 10 6 0 2.554884 -1.169140 -0.217278 11 6 0 2.823608 0.155759 -0.754411 12 1 0 1.254275 -2.387910 0.951764 13 1 0 3.254407 -1.965064 -0.472109 14 1 0 3.701206 0.274601 -1.386706 15 16 0 -2.056172 -0.279300 -0.314270 16 8 0 -1.823763 1.120971 -0.470549 17 8 0 -1.787690 -1.395072 -1.147253 18 1 0 -0.836548 2.064205 1.297045 19 1 0 -0.805119 -1.599533 1.987106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351636 0.000000 3 C 2.478710 1.477434 0.000000 4 C 2.927886 2.484987 1.356818 0.000000 5 H 2.638238 2.184878 3.490778 4.655302 0.000000 6 H 1.082209 2.141575 3.475393 4.003749 2.434656 7 C 2.442209 1.467623 2.518898 3.780780 1.090577 8 C 3.773091 2.514986 1.468144 2.449292 3.919919 9 H 2.712486 2.788626 2.154924 1.082252 4.937380 10 C 4.212986 2.862397 2.463531 3.683579 3.437906 11 C 3.677401 2.463729 2.871178 4.226035 2.131915 12 H 4.650753 3.488537 2.186281 2.647724 5.009600 13 H 5.300970 3.950967 3.464612 4.580991 4.305331 14 H 4.574992 3.464684 3.958003 5.312029 2.495209 15 S 3.264939 3.240025 2.875568 2.482073 4.927898 16 O 2.329921 2.785184 3.099250 3.003335 4.157503 17 O 4.286232 3.879757 3.293527 3.150746 5.345381 18 H 1.082908 2.157075 2.780457 2.700175 3.718368 19 H 4.008604 3.479696 2.140732 1.081558 5.604530 6 7 8 9 10 6 H 0.000000 7 C 2.698446 0.000000 8 C 4.651922 2.829562 0.000000 9 H 3.737687 4.232747 3.452744 0.000000 10 C 4.867336 2.433402 1.349438 4.605144 0.000000 11 C 4.041595 1.348838 2.439472 4.931784 1.454676 12 H 5.601319 3.919363 1.089908 3.714579 2.131582 13 H 5.928104 3.391837 2.134426 5.561773 1.089846 14 H 4.761959 2.135326 3.395967 6.014583 2.183117 15 S 3.996897 4.313557 3.803371 2.608557 4.697133 16 O 2.801443 3.822155 4.273552 2.824629 4.947859 17 O 4.994895 4.630251 3.679987 3.655160 4.446780 18 H 1.802607 3.457066 4.225469 2.103177 4.924379 19 H 5.082582 4.656360 2.697687 1.802435 4.041555 11 12 13 14 15 11 C 0.000000 12 H 3.441524 0.000000 13 H 2.182469 2.491332 0.000000 14 H 1.088163 4.306376 2.460125 0.000000 15 S 4.918866 4.124092 5.573953 5.882543 0.000000 16 O 4.755025 4.879502 5.942341 5.664006 1.428004 17 O 4.880929 3.826898 5.118931 5.742223 1.418058 18 H 4.609488 4.930729 6.008396 5.567442 3.094485 19 H 4.874897 2.436099 4.760367 5.933123 2.933339 16 17 18 19 16 O 0.000000 17 O 2.605706 0.000000 18 H 2.233534 4.341183 0.000000 19 H 3.805108 3.291117 3.728290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037155 0.7882605 0.6744430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6793083031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775314638292E-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=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-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 0.002055983 0.001119502 0.001688964 2 6 0.000812734 0.000400331 0.000548022 3 6 0.000528769 0.000293868 0.000486324 4 6 0.001585748 0.000583138 0.002026801 5 1 0.000076955 0.000004778 0.000024007 6 1 0.000312275 0.000097263 0.000331690 7 6 0.000679251 0.000094920 0.000254805 8 6 0.000072435 0.000009332 -0.000043387 9 1 0.000088392 0.000039628 0.000053847 10 6 -0.000063106 -0.000198901 -0.000306049 11 6 0.000171554 -0.000186818 -0.000208891 12 1 -0.000011402 0.000000149 -0.000016797 13 1 -0.000032900 -0.000028332 -0.000054558 14 1 -0.000005899 -0.000037159 -0.000045261 15 16 -0.002518696 -0.000945433 -0.003322882 16 8 -0.003537743 -0.000442843 -0.001275522 17 8 -0.000489041 -0.000943212 -0.000368047 18 1 0.000110017 0.000067631 -0.000013147 19 1 0.000164674 0.000072159 0.000240082 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537743 RMS 0.000955504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010555831 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 1.59459 # 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 0.016516 2.085081 0.623927 2 6 0 0.828615 1.031068 0.393379 3 6 0 0.543758 -0.319839 0.923529 4 6 0 -0.559664 -0.595862 1.660527 5 1 0 2.181092 2.183171 -0.878685 6 1 0 0.153326 3.047977 0.149558 7 6 0 2.002584 1.185991 -0.474770 8 6 0 1.474246 -1.395675 0.557196 9 1 0 -1.187186 0.161395 2.111660 10 6 0 2.554287 -1.170597 -0.219247 11 6 0 2.824738 0.154710 -0.755772 12 1 0 1.253369 -2.387865 0.950558 13 1 0 3.251753 -1.967474 -0.476558 14 1 0 3.701036 0.271735 -1.390272 15 16 0 -2.062252 -0.281498 -0.322217 16 8 0 -1.840815 1.118594 -0.476444 17 8 0 -1.790065 -1.399627 -1.149109 18 1 0 -0.831226 2.067863 1.297211 19 1 0 -0.793511 -1.594126 2.004362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350408 0.000000 3 C 2.480199 1.478903 0.000000 4 C 2.931549 2.485937 1.355320 0.000000 5 H 2.636827 2.185104 3.491976 4.656432 0.000000 6 H 1.082086 2.140884 3.477592 4.008609 2.432490 7 C 2.441303 1.468293 2.520107 3.781482 1.090587 8 C 3.774268 2.516498 1.468821 2.448230 3.920398 9 H 2.713451 2.787880 2.153928 1.082009 4.937108 10 C 4.213154 2.863666 2.464134 3.682466 3.438297 11 C 3.676413 2.464357 2.871954 4.225640 2.131675 12 H 4.652284 3.489982 2.186553 2.646208 5.010107 13 H 5.301040 3.952169 3.465283 4.579885 4.305331 14 H 4.573939 3.465372 3.958793 5.311654 2.495103 15 S 3.288945 3.254539 2.888709 2.507563 4.938645 16 O 2.365289 2.808934 3.116922 3.024460 4.179815 17 O 4.307038 3.891662 3.302802 3.170801 5.355339 18 H 1.082717 2.155674 2.780529 2.702069 3.717779 19 H 4.012270 3.481122 2.140163 1.081406 5.606086 6 7 8 9 10 6 H 0.000000 7 C 2.697504 0.000000 8 C 4.653713 2.830034 0.000000 9 H 3.738873 4.232499 3.453122 0.000000 10 C 4.867956 2.433757 1.349078 4.604992 0.000000 11 C 4.040675 1.348496 2.439551 4.931303 1.455143 12 H 5.603577 3.919864 1.089937 3.715265 2.131332 13 H 5.928492 3.391868 2.134275 5.561936 1.089808 14 H 4.760761 2.135124 3.395803 6.014185 2.183267 15 S 4.027004 4.324313 3.810719 2.624052 4.702503 16 O 2.844467 3.843990 4.287143 2.835797 4.962204 17 O 5.024388 4.639433 3.683371 3.665087 4.448651 18 H 1.801964 3.456601 4.225983 2.103487 4.924324 19 H 5.087821 4.657606 2.697480 1.802317 4.041233 11 12 13 14 15 11 C 0.000000 12 H 3.441723 0.000000 13 H 2.182652 2.491371 0.000000 14 H 1.088202 4.306278 2.459834 0.000000 15 S 4.925538 4.129175 5.577185 5.887470 0.000000 16 O 4.772261 4.889332 5.954668 5.680173 1.425861 17 O 4.885395 3.827232 5.118076 5.744894 1.417056 18 H 4.608793 4.931453 6.008405 5.566871 3.107648 19 H 4.875295 2.435209 4.760096 5.933459 2.957308 16 17 18 19 16 O 0.000000 17 O 2.607008 0.000000 18 H 2.250830 4.350557 0.000000 19 H 3.822316 3.312903 3.729833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5951936 0.7841602 0.6717497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2675811658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822959905628E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001916384 0.001002283 0.001560272 2 6 0.000835452 0.000391933 0.000555562 3 6 0.000550186 0.000314353 0.000490947 4 6 0.001488713 0.000631612 0.001859949 5 1 0.000082728 0.000006055 0.000032214 6 1 0.000282206 0.000083260 0.000299086 7 6 0.000717045 0.000096481 0.000296424 8 6 0.000074353 0.000029621 -0.000034170 9 1 0.000089582 0.000048431 0.000058877 10 6 -0.000081888 -0.000202989 -0.000330868 11 6 0.000184782 -0.000188026 -0.000199560 12 1 -0.000012342 0.000002626 -0.000015226 13 1 -0.000038039 -0.000029919 -0.000059091 14 1 -0.000004265 -0.000036585 -0.000043314 15 16 -0.002454864 -0.000956050 -0.003165154 16 8 -0.003410149 -0.000422144 -0.001149121 17 8 -0.000481220 -0.000911871 -0.000384244 18 1 0.000107822 0.000064383 0.000004732 19 1 0.000153514 0.000076547 0.000222685 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410149 RMS 0.000912618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009174002 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 1.86038 # 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 0.029696 2.091279 0.634343 2 6 0 0.834124 1.034140 0.397245 3 6 0 0.547247 -0.317789 0.927142 4 6 0 -0.549354 -0.591407 1.672811 5 1 0 2.188075 2.183856 -0.875730 6 1 0 0.175312 3.057898 0.170553 7 6 0 2.007781 1.186631 -0.472707 8 6 0 1.474926 -1.395489 0.556872 9 1 0 -1.181363 0.166722 2.115613 10 6 0 2.553554 -1.172128 -0.221504 11 6 0 2.826039 0.153556 -0.757131 12 1 0 1.252345 -2.387655 0.949403 13 1 0 3.248591 -1.970168 -0.481622 14 1 0 3.701013 0.268750 -1.393850 15 16 0 -2.068495 -0.283880 -0.330157 16 8 0 -1.858116 1.116251 -0.482039 17 8 0 -1.792521 -1.404235 -1.151152 18 1 0 -0.825103 2.071669 1.298320 19 1 0 -0.782159 -1.588169 2.021233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349394 0.000000 3 C 2.481371 1.480135 0.000000 4 C 2.934369 2.486661 1.354040 0.000000 5 H 2.635809 2.185291 3.492978 4.657324 0.000000 6 H 1.081969 2.140332 3.479372 4.012400 2.431023 7 C 2.440649 1.468857 2.521114 3.782011 1.090592 8 C 3.775215 2.517777 1.469396 2.447361 3.920796 9 H 2.713806 2.787003 2.152976 1.081790 4.936605 10 C 4.213332 2.864771 2.464661 3.681536 3.438636 11 C 3.675664 2.464901 2.872601 4.225265 2.131474 12 H 4.653492 3.491198 2.186779 2.644985 5.010531 13 H 5.301134 3.953217 3.465867 4.578968 4.305338 14 H 4.573156 3.465963 3.959454 5.311300 2.495007 15 S 3.312710 3.269784 2.902423 2.532636 4.950329 16 O 2.400171 2.833379 3.134969 3.045050 4.203145 17 O 4.327481 3.904160 3.312731 3.190756 5.366134 18 H 1.082557 2.154399 2.780400 2.703378 3.717300 19 H 4.015085 3.482270 2.139677 1.081263 5.607393 6 7 8 9 10 6 H 0.000000 7 C 2.696918 0.000000 8 C 4.655201 2.830426 0.000000 9 H 3.739348 4.232050 3.453411 0.000000 10 C 4.868559 2.434074 1.348777 4.604807 0.000000 11 C 4.040069 1.348217 2.439600 4.930730 1.455535 12 H 5.605413 3.920281 1.089962 3.715888 2.131121 13 H 5.928898 3.391913 2.134154 5.562052 1.089772 14 H 4.759965 2.134958 3.395655 6.013679 2.183389 15 S 4.056213 4.335752 3.818158 2.640424 4.707880 16 O 2.886295 3.866548 4.300853 2.847349 4.976685 17 O 5.052713 4.649212 3.686955 3.676028 4.450448 18 H 1.801482 3.456162 4.226235 2.103262 4.924166 19 H 5.091926 4.658649 2.697389 1.802197 4.041032 11 12 13 14 15 11 C 0.000000 12 H 3.441878 0.000000 13 H 2.182810 2.491410 0.000000 14 H 1.088238 4.306194 2.459594 0.000000 15 S 4.932557 4.134141 5.580136 5.892713 0.000000 16 O 4.789965 4.899117 5.966945 5.696803 1.423971 17 O 4.890098 3.827618 5.116772 5.747756 1.416118 18 H 4.608131 4.931846 6.008296 5.566329 3.121950 19 H 4.875654 2.434585 4.759952 5.933782 2.980749 16 17 18 19 16 O 0.000000 17 O 2.608613 0.000000 18 H 2.269277 4.360931 0.000000 19 H 3.839002 3.334470 3.730799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869223 0.7799886 0.6689864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8564505544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867833747111E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-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 0.001757913 0.000886837 0.001409582 2 6 0.000841591 0.000377025 0.000550680 3 6 0.000559461 0.000325950 0.000485092 4 6 0.001368377 0.000656285 0.001671421 5 1 0.000086846 0.000007004 0.000039209 6 1 0.000250175 0.000070804 0.000262430 7 6 0.000739745 0.000097330 0.000328588 8 6 0.000072838 0.000045762 -0.000025842 9 1 0.000088510 0.000054506 0.000061072 10 6 -0.000099048 -0.000202286 -0.000346669 11 6 0.000194620 -0.000184082 -0.000183782 12 1 -0.000013005 0.000004681 -0.000013598 13 1 -0.000042317 -0.000030417 -0.000062028 14 1 -0.000002297 -0.000035262 -0.000040008 15 16 -0.002350094 -0.000951576 -0.002940950 16 8 -0.003232959 -0.000406120 -0.001017702 17 8 -0.000463395 -0.000854664 -0.000396448 18 1 0.000104093 0.000060403 0.000018099 19 1 0.000138947 0.000077821 0.000200855 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232959 RMS 0.000856359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008103052 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 2.12616 # 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 0.042587 2.097190 0.644396 2 6 0 0.840110 1.037250 0.401332 3 6 0 0.551098 -0.315482 0.930912 4 6 0 -0.539274 -0.586492 1.684629 5 1 0 2.195890 2.184703 -0.872005 6 1 0 0.196259 3.067049 0.190332 7 6 0 2.013457 1.187352 -0.470255 8 6 0 1.475602 -1.395179 0.556602 9 1 0 -1.174971 0.172595 2.119970 10 6 0 2.552672 -1.173736 -0.224042 11 6 0 2.827524 0.152311 -0.758459 12 1 0 1.251193 -2.387290 0.948289 13 1 0 3.244907 -1.973135 -0.487296 14 1 0 3.701177 0.265658 -1.397375 15 16 0 -2.074896 -0.286454 -0.338022 16 8 0 -1.875669 1.113877 -0.487347 17 8 0 -1.795047 -1.408832 -1.153412 18 1 0 -0.818276 2.075613 1.300215 19 1 0 -0.771201 -1.581739 2.037518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348553 0.000000 3 C 2.482269 1.481171 0.000000 4 C 2.936459 2.487185 1.352940 0.000000 5 H 2.635118 2.185446 3.493820 4.658006 0.000000 6 H 1.081858 2.139895 3.480788 4.015258 2.430148 7 C 2.440201 1.469333 2.521958 3.782391 1.090594 8 C 3.775961 2.518863 1.469885 2.446660 3.921133 9 H 2.713638 2.786018 2.152066 1.081593 4.935909 10 C 4.213510 2.865732 2.465120 3.680762 3.438933 11 C 3.675109 2.465369 2.873138 4.224907 2.131308 12 H 4.654422 3.492224 2.186967 2.644020 5.010893 13 H 5.301239 3.954128 3.466372 4.578216 4.305353 14 H 4.572595 3.466469 3.960006 5.310964 2.494922 15 S 3.336261 3.285741 2.916656 2.557201 4.963000 16 O 2.434636 2.858510 3.153367 3.065076 4.227555 17 O 4.347552 3.917218 3.323284 3.210559 5.377757 18 H 1.082427 2.153237 2.780090 2.704148 3.716939 19 H 4.017158 3.483178 2.139266 1.081128 5.608479 6 7 8 9 10 6 H 0.000000 7 C 2.696636 0.000000 8 C 4.656431 2.830757 0.000000 9 H 3.739203 4.231438 3.453632 0.000000 10 C 4.869152 2.434360 1.348525 4.604597 0.000000 11 C 4.039735 1.347989 2.439631 4.930084 1.455866 12 H 5.606889 3.920635 1.089983 3.716465 2.130944 13 H 5.929325 3.391967 2.134056 5.562132 1.089740 14 H 4.759523 2.134823 3.395525 6.013085 2.183491 15 S 4.084518 4.347898 3.825658 2.657502 4.713242 16 O 2.926947 3.889858 4.314651 2.859212 4.991263 17 O 5.079809 4.659569 3.690729 3.687877 4.452152 18 H 1.801129 3.455761 4.226255 2.102548 4.923912 19 H 5.095028 4.659518 2.697414 1.802086 4.040946 11 12 13 14 15 11 C 0.000000 12 H 3.442003 0.000000 13 H 2.182948 2.491451 0.000000 14 H 1.088270 4.306124 2.459395 0.000000 15 S 4.939940 4.138959 5.582785 5.898312 0.000000 16 O 4.808132 4.908818 5.979126 5.713916 1.422293 17 O 4.895030 3.828069 5.115006 5.750819 1.415242 18 H 4.607503 4.931942 6.008079 5.565823 3.137240 19 H 4.875986 2.434216 4.759937 5.934099 3.003428 16 17 18 19 16 O 0.000000 17 O 2.610403 0.000000 18 H 2.288754 4.372153 0.000000 19 H 3.855016 3.355622 3.731227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789242 0.7757555 0.6661534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4466886388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909503793417E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.81D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-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 0.001596562 0.000781304 0.001250891 2 6 0.000833254 0.000358515 0.000535646 3 6 0.000557077 0.000329627 0.000470043 4 6 0.001238466 0.000660094 0.001478406 5 1 0.000089389 0.000007490 0.000044768 6 1 0.000219306 0.000060383 0.000225508 7 6 0.000749644 0.000096969 0.000351312 8 6 0.000068401 0.000057761 -0.000019919 9 1 0.000085648 0.000058061 0.000061089 10 6 -0.000113231 -0.000197671 -0.000353300 11 6 0.000201686 -0.000176130 -0.000163203 12 1 -0.000013523 0.000006296 -0.000012198 13 1 -0.000045584 -0.000029924 -0.000063309 14 1 -0.000000147 -0.000033429 -0.000035804 15 16 -0.002221452 -0.000936354 -0.002677533 16 8 -0.003028996 -0.000394616 -0.000890803 17 8 -0.000438582 -0.000781222 -0.000405784 18 1 0.000099178 0.000056353 0.000026984 19 1 0.000122904 0.000076492 0.000177207 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028996 RMS 0.000793421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007250241 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 2.39195 # 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 0.055238 2.102873 0.654034 2 6 0 0.846552 1.040417 0.405619 3 6 0 0.555277 -0.312933 0.934821 4 6 0 -0.529442 -0.581175 1.695947 5 1 0 2.204562 2.185711 -0.867509 6 1 0 0.216230 3.075517 0.208800 7 6 0 2.019627 1.188155 -0.467418 8 6 0 1.476260 -1.394755 0.556363 9 1 0 -1.168091 0.178960 2.124656 10 6 0 2.551635 -1.175414 -0.226839 11 6 0 2.829209 0.150992 -0.759724 12 1 0 1.249894 -2.386783 0.947189 13 1 0 3.240711 -1.976355 -0.493549 14 1 0 3.701572 0.262470 -1.400780 15 16 0 -2.081450 -0.289228 -0.345744 16 8 0 -1.893475 1.111421 -0.492382 17 8 0 -1.797630 -1.413357 -1.155918 18 1 0 -0.810837 2.079715 1.302723 19 1 0 -0.760736 -1.574924 2.053063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347851 0.000000 3 C 2.482941 1.482043 0.000000 4 C 2.937949 2.487543 1.351992 0.000000 5 H 2.634682 2.185576 3.494533 4.658513 0.000000 6 H 1.081752 2.139551 3.481903 4.017341 2.429745 7 C 2.439915 1.469736 2.522669 3.782649 1.090593 8 C 3.776539 2.519786 1.470300 2.446100 3.921425 9 H 2.713062 2.784957 2.151201 1.081421 4.935068 10 C 4.213680 2.866568 2.465517 3.680117 3.439197 11 C 3.674706 2.465772 2.873583 4.224563 2.131169 12 H 4.655121 3.493090 2.187121 2.643273 5.011210 13 H 5.301348 3.954922 3.466810 4.577606 4.305374 14 H 4.572209 3.466903 3.960466 5.310643 2.494849 15 S 3.359634 3.302377 2.931337 2.581175 4.976692 16 O 2.468751 2.884301 3.172078 3.084518 4.253084 17 O 4.367256 3.930789 3.334411 3.230164 5.390178 18 H 1.082322 2.152179 2.779637 2.704467 3.716689 19 H 4.018617 3.483885 2.138919 1.081002 5.609377 6 7 8 9 10 6 H 0.000000 7 C 2.696599 0.000000 8 C 4.657447 2.831042 0.000000 9 H 3.738568 4.230706 3.453798 0.000000 10 C 4.869734 2.434619 1.348313 4.604370 0.000000 11 C 4.039622 1.347803 2.439650 4.929386 1.456148 12 H 5.608065 3.920942 1.090002 3.717004 2.130795 13 H 5.929772 3.392028 2.133977 5.562187 1.089710 14 H 4.759369 2.134712 3.395411 6.012428 2.183576 15 S 4.111978 4.360768 3.833183 2.675126 4.718574 16 O 2.966510 3.913934 4.328499 2.871333 5.005909 17 O 5.105691 4.670477 3.694674 3.700535 4.453752 18 H 1.800876 3.455402 4.226087 2.101445 4.923580 19 H 5.097290 4.660241 2.697540 1.801992 4.040960 11 12 13 14 15 11 C 0.000000 12 H 3.442106 0.000000 13 H 2.183069 2.491491 0.000000 14 H 1.088300 4.306068 2.459228 0.000000 15 S 4.947701 4.143581 5.585127 5.904305 0.000000 16 O 4.826763 4.918390 5.991179 5.731531 1.420794 17 O 4.900184 3.828579 5.112786 5.754093 1.414426 18 H 4.606908 4.931797 6.007773 5.565352 3.153378 19 H 4.876296 2.434071 4.760037 5.934411 3.025156 16 17 18 19 16 O 0.000000 17 O 2.612273 0.000000 18 H 2.309134 4.384088 0.000000 19 H 3.870250 3.376212 3.731207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712179 0.7714705 0.6632506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0389164342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947821308114E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 0.001441896 0.000689128 0.001094087 2 6 0.000812812 0.000338203 0.000512381 3 6 0.000544102 0.000326681 0.000446843 4 6 0.001108221 0.000647205 0.001291966 5 1 0.000090472 0.000007449 0.000048824 6 1 0.000191321 0.000051925 0.000190799 7 6 0.000748772 0.000095097 0.000365063 8 6 0.000061318 0.000066045 -0.000017356 9 1 0.000081521 0.000059461 0.000059534 10 6 -0.000123412 -0.000189835 -0.000351152 11 6 0.000206751 -0.000165330 -0.000139199 12 1 -0.000014047 0.000007500 -0.000011226 13 1 -0.000047750 -0.000028583 -0.000062964 14 1 0.000002096 -0.000031280 -0.000031054 15 16 -0.002080844 -0.000913578 -0.002396445 16 8 -0.002814159 -0.000386433 -0.000773214 17 8 -0.000409381 -0.000699496 -0.000412453 18 1 0.000093504 0.000052617 0.000031928 19 1 0.000106805 0.000073225 0.000153637 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814159 RMS 0.000728447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006578925 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 2.65773 # 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 0.067699 2.108391 0.663214 2 6 0 0.853420 1.043650 0.410074 3 6 0 0.559739 -0.310159 0.938834 4 6 0 -0.519876 -0.575517 1.706742 5 1 0 2.214099 2.186869 -0.862261 6 1 0 0.235338 3.083402 0.225922 7 6 0 2.026295 1.189039 -0.464204 8 6 0 1.476879 -1.394229 0.556129 9 1 0 -1.160800 0.185760 2.129611 10 6 0 2.550449 -1.177153 -0.229865 11 6 0 2.831114 0.149613 -0.760890 12 1 0 1.248414 -2.386148 0.946055 13 1 0 3.236030 -1.979800 -0.500318 14 1 0 3.702245 0.259201 -1.403989 15 16 0 -2.088153 -0.292210 -0.353255 16 8 0 -1.911529 1.108839 -0.497154 17 8 0 -1.800257 -1.417758 -1.158693 18 1 0 -0.802872 2.084011 1.305670 19 1 0 -0.750831 -1.567807 2.067754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347261 0.000000 3 C 2.483436 1.482780 0.000000 4 C 2.938972 2.487769 1.351172 0.000000 5 H 2.634439 2.185687 3.495139 4.658881 0.000000 6 H 1.081653 2.139281 3.482777 4.018814 2.429693 7 C 2.439750 1.470080 2.523271 3.782810 1.090589 8 C 3.776983 2.520573 1.470652 2.445655 3.921681 9 H 2.712202 2.783858 2.150381 1.081269 4.934133 10 C 4.213839 2.867298 2.465860 3.679580 3.439433 11 C 3.674418 2.466117 2.873952 4.224234 2.131055 12 H 4.655638 3.493825 2.187249 2.642703 5.011490 13 H 5.301456 3.955616 3.467188 4.577112 4.305401 14 H 4.571954 3.467274 3.960851 5.310340 2.494785 15 S 3.382867 3.319646 2.946379 2.604485 4.991421 16 O 2.502579 2.910714 3.191047 3.103371 4.279749 17 O 4.386608 3.944814 3.346039 3.249532 5.403356 18 H 1.082237 2.151220 2.779087 2.704447 3.716533 19 H 4.019596 3.484428 2.138629 1.080884 5.610114 6 7 8 9 10 6 H 0.000000 7 C 2.696741 0.000000 8 C 4.658287 2.831291 0.000000 9 H 3.737587 4.229895 3.453919 0.000000 10 C 4.870299 2.434854 1.348133 4.604131 0.000000 11 C 4.039674 1.347651 2.439660 4.928659 1.456389 12 H 5.609001 3.921210 1.090019 3.717502 2.130669 13 H 5.930227 3.392094 2.133913 5.562219 1.089682 14 H 4.759429 2.134621 3.395313 6.011733 2.183647 15 S 4.138697 4.374367 3.840687 2.693151 4.723873 16 O 3.005124 3.938778 4.342357 2.883672 5.020603 17 O 5.130423 4.681902 3.698754 3.713908 4.455250 18 H 1.800700 3.455085 4.225781 2.100082 4.923192 19 H 5.098884 4.660841 2.697745 1.801915 4.041053 11 12 13 14 15 11 C 0.000000 12 H 3.442192 0.000000 13 H 2.183176 2.491531 0.000000 14 H 1.088327 4.306027 2.459086 0.000000 15 S 4.955861 4.147947 5.587173 5.910736 0.000000 16 O 4.845858 4.927781 6.003088 5.749669 1.419452 17 O 4.905558 3.829117 5.110140 5.757594 1.413673 18 H 4.606346 4.931472 6.007402 5.564914 3.170238 19 H 4.876586 2.434105 4.760229 5.934715 3.045794 16 17 18 19 16 O 0.000000 17 O 2.614136 0.000000 18 H 2.330291 4.396617 0.000000 19 H 3.884638 3.396140 3.730852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638203 0.7671437 0.6602781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6336770395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982821687160E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-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 0.001298989 0.000610738 0.000945867 2 6 0.000782792 0.000317163 0.000482615 3 6 0.000522129 0.000318485 0.000416733 4 6 0.000983581 0.000622246 0.001118620 5 1 0.000090239 0.000006887 0.000051414 6 1 0.000166927 0.000045112 0.000159703 7 6 0.000738958 0.000091673 0.000370578 8 6 0.000051799 0.000071155 -0.000018548 9 1 0.000076585 0.000059161 0.000056918 10 6 -0.000129033 -0.000179421 -0.000341145 11 6 0.000210612 -0.000152764 -0.000112909 12 1 -0.000014666 0.000008350 -0.000010796 13 1 -0.000048790 -0.000026572 -0.000061130 14 1 0.000004394 -0.000028967 -0.000026012 15 16 -0.001936312 -0.000885377 -0.002114170 16 8 -0.002599303 -0.000380105 -0.000666687 17 8 -0.000377966 -0.000615812 -0.000416201 18 1 0.000087480 0.000049337 0.000033755 19 1 0.000091584 0.000068712 0.000131396 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599303 RMS 0.000664557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006078608 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 2.92352 # 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 0.080017 2.113803 0.671905 2 6 0 0.860678 1.046957 0.414656 3 6 0 0.564432 -0.307179 0.942901 4 6 0 -0.510589 -0.569574 1.716996 5 1 0 2.224491 2.188157 -0.856300 6 1 0 0.253726 3.090807 0.241716 7 6 0 2.033459 1.189996 -0.460631 8 6 0 1.477429 -1.393611 0.555860 9 1 0 -1.153162 0.192932 2.134780 10 6 0 2.549132 -1.178941 -0.233077 11 6 0 2.833265 0.148189 -0.761913 12 1 0 1.246710 -2.385402 0.944822 13 1 0 3.230913 -1.983436 -0.507512 14 1 0 3.703252 0.255865 -1.406924 15 16 0 -2.094996 -0.295407 -0.360498 16 8 0 -1.929826 1.106098 -0.501668 17 8 0 -1.802913 -1.421989 -1.161757 18 1 0 -0.794453 2.088540 1.308894 19 1 0 -0.741520 -1.560465 2.081521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.483798 1.483404 0.000000 4 C 2.939651 2.487898 1.350461 0.000000 5 H 2.634332 2.185784 3.495657 4.659141 0.000000 6 H 1.081561 2.139070 3.483462 4.019828 2.429883 7 C 2.439670 1.470375 2.523781 3.782899 1.090584 8 C 3.777324 2.521248 1.470951 2.445299 3.921907 9 H 2.711177 2.782757 2.149609 1.081138 4.933156 10 C 4.213987 2.867936 2.466156 3.679131 3.439644 11 C 3.674214 2.466414 2.874257 4.223924 2.130958 12 H 4.656018 3.494451 2.187354 2.642268 5.011740 13 H 5.301560 3.956222 3.467515 4.576711 4.305430 14 H 4.571793 3.467594 3.961172 5.310055 2.494729 15 S 3.405999 3.337486 2.961680 2.627070 5.007183 16 O 2.536180 2.937696 3.210211 3.121631 4.307547 17 O 4.405629 3.959228 3.358082 3.268628 5.417235 18 H 1.082170 2.150352 2.778487 2.704200 3.716451 19 H 4.020223 3.484843 2.138386 1.080774 5.610720 6 7 8 9 10 6 H 0.000000 7 C 2.697002 0.000000 8 C 4.658985 2.831509 0.000000 9 H 3.736403 4.229048 3.454000 0.000000 10 C 4.870838 2.435069 1.347980 4.603886 0.000000 11 C 4.039838 1.347524 2.439664 4.927924 1.456597 12 H 5.609745 3.921446 1.090034 3.717955 2.130562 13 H 5.930677 3.392162 2.133860 5.562230 1.089657 14 H 4.759636 2.134544 3.395229 6.011022 2.183708 15 S 4.164805 4.388689 3.848114 2.711446 4.729142 16 O 3.042956 3.964385 4.356179 2.896193 5.035335 17 O 5.154107 4.693803 3.702925 3.727909 4.456659 18 H 1.800580 3.454806 4.225386 2.098592 4.922770 19 H 5.099974 4.661339 2.698003 1.801857 4.041202 11 12 13 14 15 11 C 0.000000 12 H 3.442265 0.000000 13 H 2.183271 2.491569 0.000000 14 H 1.088352 4.305996 2.458967 0.000000 15 S 4.964440 4.151980 5.588950 5.917650 0.000000 16 O 4.865424 4.936931 6.014855 5.768357 1.418248 17 O 4.911159 3.829627 5.107119 5.761349 1.412981 18 H 4.605816 4.931029 6.006987 5.564505 3.187709 19 H 4.876854 2.434269 4.760486 5.935007 3.065245 16 17 18 19 16 O 0.000000 17 O 2.615922 0.000000 18 H 2.352104 4.409639 0.000000 19 H 3.898140 3.415346 3.730281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567477 0.7627851 0.6572367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2314827944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101465361470E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001169939 0.000544773 0.000810350 2 6 0.000745687 0.000296100 0.000448041 3 6 0.000493116 0.000306348 0.000381272 4 6 0.000867990 0.000589631 0.000961640 5 1 0.000088853 0.000005870 0.000052645 6 1 0.000146152 0.000039572 0.000132797 7 6 0.000721875 0.000086862 0.000368785 8 6 0.000040152 0.000073644 -0.000023348 9 1 0.000071269 0.000057626 0.000053627 10 6 -0.000129997 -0.000167070 -0.000324609 11 6 0.000213937 -0.000139340 -0.000085316 12 1 -0.000015443 0.000008911 -0.000010945 13 1 -0.000048749 -0.000024088 -0.000058055 14 1 0.000006727 -0.000026610 -0.000020867 15 16 -0.001793045 -0.000853172 -0.001842805 16 8 -0.002391537 -0.000374393 -0.000571206 17 8 -0.000346120 -0.000534728 -0.000416555 18 1 0.000081427 0.000046493 0.000033352 19 1 0.000077766 0.000063572 0.000111197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391537 RMS 0.000603740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005747833 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 3.18931 # 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 0.092237 2.119160 0.680088 2 6 0 0.868281 1.050337 0.419316 3 6 0 0.569298 -0.304013 0.946960 4 6 0 -0.501590 -0.563395 1.726700 5 1 0 2.235710 2.189551 -0.849685 6 1 0 0.271542 3.097828 0.256239 7 6 0 2.041106 1.191017 -0.456725 8 6 0 1.477879 -1.392911 0.555510 9 1 0 -1.145237 0.200424 2.140118 10 6 0 2.547707 -1.180763 -0.236423 11 6 0 2.835691 0.146734 -0.762746 12 1 0 1.244725 -2.384564 0.943409 13 1 0 3.225428 -1.987224 -0.515023 14 1 0 3.704652 0.252481 -1.409496 15 16 0 -2.101971 -0.298822 -0.367423 16 8 0 -1.948358 1.103174 -0.505920 17 8 0 -1.805588 -1.426018 -1.165120 18 1 0 -0.785642 2.093338 1.312256 19 1 0 -0.732818 -1.552958 2.094332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346339 0.000000 3 C 2.484065 1.483936 0.000000 4 C 2.940090 2.487958 1.349842 0.000000 5 H 2.634319 2.185871 3.496102 4.659322 0.000000 6 H 1.081476 2.138905 3.484004 4.020516 2.430225 7 C 2.439648 1.470631 2.524216 3.782937 1.090578 8 C 3.777587 2.521828 1.471207 2.445012 3.922106 9 H 2.710088 2.781685 2.148887 1.081025 4.932175 10 C 4.214121 2.868496 2.466412 3.678751 3.439832 11 C 3.674067 2.466671 2.874509 4.223632 2.130877 12 H 4.656296 3.494986 2.187442 2.641934 5.011962 13 H 5.301657 3.956754 3.467797 4.576382 4.305461 14 H 4.571695 3.467870 3.961441 5.309788 2.494678 15 S 3.429063 3.355829 2.977131 2.648881 5.023948 16 O 2.569606 2.965183 3.229494 3.139297 4.336452 17 O 4.424344 3.973958 3.370438 3.287423 5.431751 18 H 1.082116 2.149571 2.777876 2.703827 3.716425 19 H 4.020603 3.485160 2.138184 1.080673 5.611218 6 7 8 9 10 6 H 0.000000 7 C 2.697333 0.000000 8 C 4.659566 2.831700 0.000000 9 H 3.735132 4.228197 3.454047 0.000000 10 C 4.871343 2.435265 1.347849 4.603636 0.000000 11 C 4.040068 1.347419 2.439663 4.927199 1.456777 12 H 5.610340 3.921654 1.090047 3.718359 2.130470 13 H 5.931109 3.392231 2.133817 5.562220 1.089634 14 H 4.759929 2.134480 3.395155 6.010315 2.183760 15 S 4.190436 4.403713 3.855407 2.729899 4.734394 16 O 3.080177 3.990735 4.369917 2.908862 5.050109 17 O 5.176863 4.706139 3.707130 3.742456 4.458004 18 H 1.800503 3.454560 4.224940 2.097090 4.922332 19 H 5.100699 4.661753 2.698290 1.801814 4.041385 11 12 13 14 15 11 C 0.000000 12 H 3.442326 0.000000 13 H 2.183356 2.491603 0.000000 14 H 1.088376 4.305974 2.458865 0.000000 15 S 4.973460 4.155595 5.590498 5.925092 0.000000 16 O 4.885475 4.945771 6.026500 5.787629 1.417170 17 O 4.917003 3.830027 5.103792 5.765398 1.412351 18 H 4.605317 4.930521 6.006548 5.564120 3.205694 19 H 4.877100 2.434516 4.760780 5.935281 3.083451 16 17 18 19 16 O 0.000000 17 O 2.617583 0.000000 18 H 2.374468 4.423070 0.000000 19 H 3.910739 3.433799 3.729598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500164 0.7584043 0.6541274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8328483862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000024 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104352943171E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-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 0.001054931 0.000489145 0.000689558 2 6 0.000703845 0.000275450 0.000410300 3 6 0.000459124 0.000291479 0.000342241 4 6 0.000763142 0.000553048 0.000822070 5 1 0.000086501 0.000004503 0.000052702 6 1 0.000128673 0.000034981 0.000110095 7 6 0.000699052 0.000080999 0.000360851 8 6 0.000026903 0.000074022 -0.000031157 9 1 0.000065897 0.000055273 0.000049948 10 6 -0.000126675 -0.000153431 -0.000303167 11 6 0.000217150 -0.000125816 -0.000057342 12 1 -0.000016375 0.000009257 -0.000011621 13 1 -0.000047726 -0.000021332 -0.000054040 14 1 0.000009088 -0.000024300 -0.000015755 15 16 -0.001654285 -0.000817880 -0.001590507 16 8 -0.002195166 -0.000368369 -0.000485904 17 8 -0.000315190 -0.000459295 -0.000413111 18 1 0.000075549 0.000043970 0.000031506 19 1 0.000065562 0.000058296 0.000093333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195166 RMS 0.000547139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005578200 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 3.45509 # 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 0.104400 2.124503 0.687761 2 6 0 0.876187 1.053788 0.423997 3 6 0 0.574276 -0.300683 0.950944 4 6 0 -0.492885 -0.557017 1.735850 5 1 0 2.247714 2.191022 -0.842489 6 1 0 0.288925 3.104551 0.269579 7 6 0 2.049220 1.192089 -0.452519 8 6 0 1.478194 -1.392140 0.555030 9 1 0 -1.137072 0.208196 2.145581 10 6 0 2.546207 -1.182601 -0.239849 11 6 0 2.838424 0.145262 -0.763341 12 1 0 1.242397 -2.383652 0.941723 13 1 0 3.219651 -1.991124 -0.522729 14 1 0 3.706511 0.249065 -1.411615 15 16 0 -2.109066 -0.302453 -0.373993 16 8 0 -1.967121 1.100052 -0.509899 17 8 0 -1.808272 -1.429822 -1.168780 18 1 0 -0.776488 2.098428 1.315645 19 1 0 -0.724723 -1.545328 2.106179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345979 0.000000 3 C 2.484266 1.484390 0.000000 4 C 2.940372 2.487973 1.349303 0.000000 5 H 2.634367 2.185950 3.496483 4.659446 0.000000 6 H 1.081397 2.138774 3.484437 4.020977 2.430655 7 C 2.439664 1.470855 2.524586 3.782939 1.090571 8 C 3.777791 2.522329 1.471426 2.444775 3.922279 9 H 2.709008 2.780663 2.148215 1.080928 4.931221 10 C 4.214240 2.868988 2.466634 3.678427 3.440001 11 C 3.673960 2.466894 2.874719 4.223360 2.130807 12 H 4.656500 3.495446 2.187517 2.641673 5.012158 13 H 5.301742 3.957222 3.468042 4.576109 4.305492 14 H 4.571636 3.468110 3.961667 5.309542 2.494632 15 S 3.452081 3.374598 2.992621 2.669884 5.041671 16 O 2.602900 2.993109 3.248817 3.156364 4.366425 17 O 4.442779 3.988932 3.383005 3.305890 5.446835 18 H 1.082073 2.148871 2.777284 2.703404 3.716439 19 H 4.020823 3.485406 2.138015 1.080580 5.611626 6 7 8 9 10 6 H 0.000000 7 C 2.697698 0.000000 8 C 4.660051 2.831866 0.000000 9 H 3.733862 4.227366 3.454062 0.000000 10 C 4.871808 2.435442 1.347735 4.603383 0.000000 11 C 4.040329 1.347331 2.439658 4.926495 1.456933 12 H 5.610816 3.921836 1.090059 3.718712 2.130390 13 H 5.931510 3.392298 2.133780 5.562187 1.089613 14 H 4.760263 2.134426 3.395090 6.009626 2.183806 15 S 4.215711 4.419407 3.862504 2.748415 4.739644 16 O 3.116945 4.017804 4.383525 2.921637 5.064934 17 O 5.198813 4.718866 3.711308 3.757472 4.459319 18 H 1.800456 3.454342 4.224476 2.095661 4.921892 19 H 5.101173 4.662097 2.698588 1.801786 4.041585 11 12 13 14 15 11 C 0.000000 12 H 3.442376 0.000000 13 H 2.183432 2.491633 0.000000 14 H 1.088398 4.305956 2.458780 0.000000 15 S 4.982941 4.158702 5.591866 5.933108 0.000000 16 O 4.906028 4.954231 6.038057 5.807527 1.416205 17 O 4.923115 3.830222 5.100241 5.769790 1.411781 18 H 4.604849 4.929986 6.006096 5.563755 3.224108 19 H 4.877321 2.434811 4.761090 5.935534 3.100386 16 17 18 19 16 O 0.000000 17 O 2.619087 0.000000 18 H 2.397285 4.436835 0.000000 19 H 3.922429 3.451489 3.728886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436428 0.7540106 0.6509521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4383047393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000506 0.000252 0.000322 Rot= 1.000000 -0.000022 -0.000049 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106969118494E-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=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000953028 0.000441745 0.000583884 2 6 0.000659317 0.000255493 0.000371022 3 6 0.000422230 0.000274862 0.000301486 4 6 0.000669471 0.000515224 0.000699535 5 1 0.000083377 0.000002923 0.000051791 6 1 0.000113997 0.000031078 0.000091276 7 6 0.000671913 0.000074486 0.000348098 8 6 0.000012685 0.000072796 -0.000041077 9 1 0.000060689 0.000052430 0.000046076 10 6 -0.000119708 -0.000139117 -0.000278516 11 6 0.000220409 -0.000112801 -0.000029854 12 1 -0.000017413 0.000009474 -0.000012718 13 1 -0.000045880 -0.000018487 -0.000049437 14 1 0.000011424 -0.000022108 -0.000010812 15 16 -0.001521980 -0.000780205 -0.001362088 16 8 -0.002012408 -0.000361513 -0.000409668 17 8 -0.000286122 -0.000391143 -0.000405687 18 1 0.000069975 0.000041650 0.000028844 19 1 0.000054993 0.000053214 0.000077845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012408 RMS 0.000495288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005559559 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 3.72088 # 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 0.116533 2.129860 0.694926 2 6 0 0.884348 1.057302 0.428645 3 6 0 0.579309 -0.297208 0.954785 4 6 0 -0.484477 -0.550469 1.744444 5 1 0 2.260451 2.192541 -0.834793 6 1 0 0.305996 3.111045 0.281834 7 6 0 2.057775 1.193201 -0.448051 8 6 0 1.478342 -1.391309 0.554369 9 1 0 -1.128708 0.216214 2.151126 10 6 0 2.544669 -1.184439 -0.243300 11 6 0 2.841498 0.143785 -0.763651 12 1 0 1.239664 -2.382686 0.939674 13 1 0 3.213668 -1.995097 -0.530513 14 1 0 3.708897 0.245635 -1.413189 15 16 0 -2.116266 -0.306294 -0.380185 16 8 0 -1.986104 1.096724 -0.513587 17 8 0 -1.810962 -1.433391 -1.172727 18 1 0 -0.767034 2.103821 1.318976 19 1 0 -0.717225 -1.537607 2.117076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345669 0.000000 3 C 2.484421 1.484780 0.000000 4 C 2.940556 2.487959 1.348830 0.000000 5 H 2.634455 2.186024 3.496810 4.659528 0.000000 6 H 1.081326 2.138669 3.484789 4.021289 2.431131 7 C 2.439702 1.471052 2.524902 3.782918 1.090563 8 C 3.777950 2.522763 1.471615 2.444575 3.922428 9 H 2.707985 2.779706 2.147593 1.080846 4.930312 10 C 4.214343 2.869422 2.466826 3.678148 3.440151 11 C 3.673877 2.467087 2.874891 4.223108 2.130746 12 H 4.656650 3.495842 2.187582 2.641464 5.012328 13 H 5.301812 3.957632 3.468254 4.575877 4.305521 14 H 4.571600 3.468318 3.961856 5.309314 2.494590 15 S 3.475069 3.393713 3.008048 2.690056 5.060286 16 O 2.636088 3.021399 3.268105 3.172827 4.397410 17 O 4.460956 4.004078 3.395676 3.324003 5.462415 18 H 1.082038 2.148244 2.776727 2.702983 3.716484 19 H 4.020943 3.485597 2.137875 1.080494 5.611959 6 7 8 9 10 6 H 0.000000 7 C 2.698071 0.000000 8 C 4.660457 2.832010 0.000000 9 H 3.732650 4.226570 3.454052 0.000000 10 C 4.872228 2.435603 1.347637 4.603130 0.000000 11 C 4.040599 1.347256 2.439649 4.925820 1.457070 12 H 5.611200 3.921995 1.090071 3.719016 2.130319 13 H 5.931875 3.392363 2.133749 5.562132 1.089594 14 H 4.760610 2.134380 3.395033 6.008962 2.183845 15 S 4.240735 4.435731 3.869349 2.766915 4.744913 16 O 3.153396 4.045561 4.396956 2.934471 5.079829 17 O 5.220073 4.731941 3.715394 3.772885 4.460643 18 H 1.800432 3.454151 4.224011 2.094359 4.921457 19 H 5.101477 4.662383 2.698883 1.801768 4.041788 11 12 13 14 15 11 C 0.000000 12 H 3.442418 0.000000 13 H 2.183501 2.491659 0.000000 14 H 1.088418 4.305943 2.458709 0.000000 15 S 4.992900 4.161214 5.593107 5.941738 0.000000 16 O 4.927105 4.962241 6.049567 5.828093 1.415343 17 O 4.929524 3.830107 5.096553 5.774581 1.411270 18 H 4.604408 4.929447 6.005640 5.563410 3.242874 19 H 4.877517 2.435128 4.761401 5.935762 3.116049 16 17 18 19 16 O 0.000000 17 O 2.620424 0.000000 18 H 2.420468 4.450869 0.000000 19 H 3.933210 3.468418 3.728196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376429 0.7496127 0.6477134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0483962329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109338813668E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000862768 0.000400709 0.000492583 2 6 0.000613829 0.000236391 0.000331671 3 6 0.000384254 0.000257347 0.000260718 4 6 0.000586642 0.000477936 0.000592870 5 1 0.000079682 0.000001254 0.000050160 6 1 0.000101621 0.000027681 0.000075839 7 6 0.000641752 0.000067733 0.000331958 8 6 -0.000001718 0.000070433 -0.000052051 9 1 0.000055783 0.000049323 0.000042147 10 6 -0.000109974 -0.000124667 -0.000252305 11 6 0.000223589 -0.000100743 -0.000003681 12 1 -0.000018472 0.000009640 -0.000014097 13 1 -0.000043394 -0.000015696 -0.000044560 14 1 0.000013669 -0.000020086 -0.000006147 15 16 -0.001397281 -0.000740641 -0.001159579 16 8 -0.001843986 -0.000353599 -0.000341439 17 8 -0.000259454 -0.000330959 -0.000394460 18 1 0.000064743 0.000039434 0.000025785 19 1 0.000045950 0.000048507 0.000064588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843986 RMS 0.000448297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005671344 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 3.98667 # 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 0.128658 2.135248 0.701594 2 6 0 0.892722 1.060872 0.433207 3 6 0 0.584345 -0.293609 0.958423 4 6 0 -0.476367 -0.543776 1.752483 5 1 0 2.273861 2.194078 -0.826675 6 1 0 0.322852 3.117364 0.293106 7 6 0 2.066746 1.194339 -0.443356 8 6 0 1.478293 -1.390428 0.553484 9 1 0 -1.120181 0.224456 2.156711 10 6 0 2.543129 -1.186264 -0.246725 11 6 0 2.844943 0.142313 -0.763633 12 1 0 1.236473 -2.381680 0.937176 13 1 0 3.207560 -1.999106 -0.538265 14 1 0 3.711869 0.242205 -1.414139 15 16 0 -2.123557 -0.310335 -0.385987 16 8 0 -2.005298 1.093189 -0.516960 17 8 0 -1.813654 -1.436721 -1.176941 18 1 0 -0.757319 2.109511 1.322180 19 1 0 -0.710307 -1.529814 2.127048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345403 0.000000 3 C 2.484544 1.485115 0.000000 4 C 2.940679 2.487928 1.348415 0.000000 5 H 2.634571 2.186094 3.497089 4.659577 0.000000 6 H 1.081260 2.138584 3.485077 4.021501 2.431626 7 C 2.439755 1.471228 2.525171 3.782879 1.090555 8 C 3.778074 2.523139 1.471778 2.444405 3.922557 9 H 2.707045 2.778818 2.147019 1.080776 4.929455 10 C 4.214430 2.869803 2.466992 3.677904 3.440285 11 C 3.673811 2.467255 2.875033 4.222874 2.130692 12 H 4.656758 3.496185 2.187638 2.641295 5.012476 13 H 5.301865 3.957992 3.468437 4.575678 4.305550 14 H 4.571579 3.468501 3.962014 5.309104 2.494552 15 S 3.498026 3.413096 3.023318 2.709387 5.079722 16 O 2.669182 3.049981 3.287281 3.188676 4.429344 17 O 4.478887 4.019330 3.408355 3.341738 5.478428 18 H 1.082010 2.147685 2.776215 2.702597 3.716556 19 H 4.021003 3.485749 2.137758 1.080416 5.612229 6 7 8 9 10 6 H 0.000000 7 C 2.698439 0.000000 8 C 4.660797 2.832134 0.000000 9 H 3.731525 4.225816 3.454020 0.000000 10 C 4.872603 2.435749 1.347550 4.602877 0.000000 11 C 4.040863 1.347192 2.439636 4.925177 1.457190 12 H 5.611507 3.922134 1.090082 3.719278 2.130256 13 H 5.932199 3.392425 2.133722 5.562056 1.089576 14 H 4.760952 2.134340 3.394980 6.008327 2.183880 15 S 4.265583 4.452637 3.875891 2.785332 4.750221 16 O 3.189635 4.073965 4.410172 2.947312 5.094813 17 O 5.240742 4.745327 3.719333 3.788621 4.462016 18 H 1.800424 3.453984 4.223557 2.093214 4.921032 19 H 5.101668 4.662618 2.699168 1.801760 4.041989 11 12 13 14 15 11 C 0.000000 12 H 3.442451 0.000000 13 H 2.183565 2.491681 0.000000 14 H 1.088437 4.305931 2.458649 0.000000 15 S 5.003349 4.163055 5.594278 5.951016 0.000000 16 O 4.948723 4.969739 6.061075 5.849368 1.414574 17 O 4.936264 3.829584 5.092817 5.779832 1.410813 18 H 4.603996 4.928918 6.005186 5.563085 3.261916 19 H 4.877689 2.435452 4.761703 5.935966 3.130455 16 17 18 19 16 O 0.000000 17 O 2.621592 0.000000 18 H 2.443931 4.465110 0.000000 19 H 3.943086 3.484593 3.727561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320312 0.7452186 0.6444145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6636696168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000040 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111486247070E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000782512 0.000364577 0.000414214 2 6 0.000568734 0.000218270 0.000293498 3 6 0.000346698 0.000239575 0.000221391 4 6 0.000513865 0.000442165 0.000500521 5 1 0.000075609 -0.000000394 0.000048056 6 1 0.000091080 0.000024662 0.000063231 7 6 0.000609749 0.000061083 0.000313817 8 6 -0.000015527 0.000067358 -0.000063074 9 1 0.000051235 0.000046097 0.000038247 10 6 -0.000098427 -0.000110533 -0.000225932 11 6 0.000226379 -0.000089925 0.000020448 12 1 -0.000019442 0.000009832 -0.000015595 13 1 -0.000040470 -0.000013060 -0.000039688 14 1 0.000015732 -0.000018266 -0.000001854 15 16 -0.001280816 -0.000699724 -0.000982989 16 8 -0.001689594 -0.000344608 -0.000280360 17 8 -0.000235432 -0.000278611 -0.000379836 18 1 0.000059841 0.000037253 0.000022574 19 1 0.000038274 0.000044250 0.000053330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689594 RMS 0.000405998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005891941 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 4.25245 # 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 0.140783 2.140675 0.707772 2 6 0 0.901267 1.064487 0.437639 3 6 0 0.589340 -0.289906 0.961806 4 6 0 -0.468554 -0.536955 1.759968 5 1 0 2.287888 2.195611 -0.818204 6 1 0 0.339561 3.123547 0.303488 7 6 0 2.076107 1.195492 -0.438466 8 6 0 1.478028 -1.389504 0.552338 9 1 0 -1.111523 0.232900 2.162293 10 6 0 2.541621 -1.188062 -0.250083 11 6 0 2.848785 0.140854 -0.763253 12 1 0 1.232781 -2.380648 0.934160 13 1 0 3.201407 -2.003119 -0.545894 14 1 0 3.715478 0.238787 -1.414398 15 16 0 -2.130922 -0.314563 -0.391398 16 8 0 -2.024689 1.089452 -0.519991 17 8 0 -1.816349 -1.439814 -1.181397 18 1 0 -0.747388 2.115483 1.325197 19 1 0 -0.703951 -1.521961 2.136127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345172 0.000000 3 C 2.484645 1.485405 0.000000 4 C 2.940768 2.487887 1.348050 0.000000 5 H 2.634707 2.186162 3.497327 4.659600 0.000000 6 H 1.081201 2.138513 3.485316 4.021649 2.432126 7 C 2.439819 1.471385 2.525400 3.782828 1.090546 8 C 3.778167 2.523466 1.471919 2.444257 3.922666 9 H 2.706198 2.778001 2.146493 1.080717 4.928651 10 C 4.214498 2.870139 2.467135 3.677689 3.440404 11 C 3.673755 2.467401 2.875148 4.222655 2.130645 12 H 4.656831 3.496482 2.187689 2.641156 5.012602 13 H 5.301898 3.958306 3.468595 4.575505 4.305578 14 H 4.571567 3.468660 3.962145 5.308908 2.494518 15 S 3.520939 3.432675 3.038354 2.727876 5.099904 16 O 2.702173 3.078782 3.306281 3.203899 4.462156 17 O 4.496580 4.034630 3.420957 3.359068 5.494815 18 H 1.081987 2.147188 2.775751 2.702259 3.716651 19 H 4.021029 3.485871 2.137661 1.080344 5.612443 6 7 8 9 10 6 H 0.000000 7 C 2.698793 0.000000 8 C 4.661079 2.832242 0.000000 9 H 3.730501 4.225106 3.453972 0.000000 10 C 4.872933 2.435881 1.347474 4.602624 0.000000 11 C 4.041113 1.347137 2.439621 4.924564 1.457296 12 H 5.611751 3.922254 1.090092 3.719503 2.130201 13 H 5.932479 3.392484 2.133699 5.561962 1.089560 14 H 4.761280 2.134306 3.394932 6.007719 2.183911 15 S 4.290309 4.470076 3.882095 2.803611 4.755589 16 O 3.225730 4.102977 4.423137 2.960102 5.109902 17 O 5.260903 4.758992 3.723075 3.804605 4.463477 18 H 1.800428 3.453841 4.223118 2.092234 4.920619 19 H 5.101786 4.662811 2.699438 1.801759 4.042181 11 12 13 14 15 11 C 0.000000 12 H 3.442478 0.000000 13 H 2.183623 2.491701 0.000000 14 H 1.088456 4.305920 2.458600 0.000000 15 S 5.014297 4.164170 5.595429 5.960966 0.000000 16 O 4.970892 4.976672 6.072622 5.871380 1.413888 17 O 4.943363 3.828569 5.089111 5.785594 1.410406 18 H 4.603612 4.928405 6.004735 5.562782 3.281157 19 H 4.877837 2.435775 4.761992 5.936145 3.143635 16 17 18 19 16 O 0.000000 17 O 2.622604 0.000000 18 H 2.467581 4.479490 0.000000 19 H 3.952061 3.500020 3.726995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268204 0.7408354 0.6410592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2846574146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113434069261E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-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 0.000710644 0.000332262 0.000347013 2 6 0.000525031 0.000201168 0.000257452 3 6 0.000310719 0.000222032 0.000184623 4 6 0.000450133 0.000408342 0.000420834 5 1 0.000071334 -0.000001954 0.000045701 6 1 0.000081982 0.000021933 0.000052918 7 6 0.000576931 0.000054777 0.000294908 8 6 -0.000028037 0.000063923 -0.000073317 9 1 0.000047061 0.000042833 0.000034438 10 6 -0.000085991 -0.000097054 -0.000200486 11 6 0.000228381 -0.000080457 0.000041962 12 1 -0.000020221 0.000010105 -0.000017074 13 1 -0.000037296 -0.000010639 -0.000035023 14 1 0.000017527 -0.000016658 0.000002007 15 16 -0.001172868 -0.000657951 -0.000830901 16 8 -0.001548292 -0.000334661 -0.000225762 17 8 -0.000214062 -0.000233517 -0.000362446 18 1 0.000055236 0.000035073 0.000019341 19 1 0.000031788 0.000040442 0.000043812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548292 RMS 0.000368060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006213198 at pt 95 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 4.51824 # 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 0.152905 2.146140 0.713467 2 6 0 0.909949 1.068138 0.441905 3 6 0 0.594260 -0.286114 0.964892 4 6 0 -0.461036 -0.530025 1.766905 5 1 0 2.302481 2.197120 -0.809432 6 1 0 0.356170 3.129620 0.313058 7 6 0 2.085834 1.196651 -0.433406 8 6 0 1.477534 -1.388543 0.550905 9 1 0 -1.102765 0.241524 2.167830 10 6 0 2.540176 -1.189823 -0.253340 11 6 0 2.853042 0.139414 -0.762485 12 1 0 1.228566 -2.379596 0.930578 13 1 0 3.195272 -2.007112 -0.553329 14 1 0 3.719761 0.235390 -1.413916 15 16 0 -2.138349 -0.318959 -0.396426 16 8 0 -2.044257 1.085520 -0.522652 17 8 0 -1.819049 -1.442679 -1.186063 18 1 0 -0.737290 2.121710 1.327967 19 1 0 -0.698138 -1.514059 2.144344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344972 0.000000 3 C 2.484728 1.485656 0.000000 4 C 2.940836 2.487841 1.347727 0.000000 5 H 2.634861 2.186227 3.497527 4.659598 0.000000 6 H 1.081146 2.138453 3.485515 4.021753 2.432625 7 C 2.439890 1.471526 2.525593 3.782767 1.090537 8 C 3.778234 2.523750 1.472042 2.444129 3.922758 9 H 2.705447 2.777252 2.146010 1.080669 4.927894 10 C 4.214550 2.870434 2.467259 3.677499 3.440512 11 C 3.673707 2.467528 2.875240 4.222449 2.130605 12 H 4.656874 3.496740 2.187735 2.641043 5.012710 13 H 5.301913 3.958580 3.468731 4.575354 4.305605 14 H 4.571562 3.468801 3.962253 5.308723 2.494488 15 S 3.543787 3.452385 3.053100 2.745529 5.120762 16 O 2.735037 3.107733 3.325047 3.218485 4.495778 17 O 4.514028 4.049928 3.433411 3.375967 5.511534 18 H 1.081968 2.146746 2.775332 2.701977 3.716769 19 H 4.021038 3.485970 2.137580 1.080278 5.612607 6 7 8 9 10 6 H 0.000000 7 C 2.699132 0.000000 8 C 4.661312 2.832335 0.000000 9 H 3.729580 4.224436 3.453912 0.000000 10 C 4.873220 2.436002 1.347407 4.602373 0.000000 11 C 4.041348 1.347089 2.439604 4.923981 1.457390 12 H 5.611939 3.922359 1.090102 3.719700 2.130151 13 H 5.932718 3.392541 2.133679 5.561852 1.089544 14 H 4.761591 2.134277 3.394887 6.007137 2.183939 15 S 4.314938 4.488002 3.887938 2.821700 4.761037 16 O 3.261717 4.132549 4.435823 2.972782 5.125109 17 O 5.280612 4.772910 3.726587 3.820760 4.465060 18 H 1.800439 3.453723 4.222695 2.091421 4.920220 19 H 5.101855 4.662965 2.699694 1.801763 4.042362 11 12 13 14 15 11 C 0.000000 12 H 3.442499 0.000000 13 H 2.183677 2.491718 0.000000 14 H 1.088473 4.305910 2.458560 0.000000 15 S 5.025743 4.164526 5.596606 5.971603 0.000000 16 O 4.993613 4.982999 6.084240 5.894147 1.413276 17 O 4.950846 3.827001 5.085505 5.791913 1.410045 18 H 4.603257 4.927907 6.004290 5.562502 3.300510 19 H 4.877962 2.436097 4.762266 5.936296 3.155628 16 17 18 19 16 O 0.000000 17 O 2.623476 0.000000 18 H 2.491314 4.493932 0.000000 19 H 3.960141 3.514704 3.726503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220203 0.7364693 0.6376519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9118605703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115202896678E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645730 0.000302971 0.000289203 2 6 0.000483389 0.000185091 0.000224154 3 6 0.000277091 0.000205050 0.000151139 4 6 0.000394406 0.000376569 0.000352233 5 1 0.000066994 -0.000003390 0.000043281 6 1 0.000074005 0.000019439 0.000044421 7 6 0.000544130 0.000048953 0.000276185 8 6 -0.000038709 0.000060389 -0.000082197 9 1 0.000043247 0.000039579 0.000030767 10 6 -0.000073453 -0.000084449 -0.000176717 11 6 0.000229249 -0.000072316 0.000060549 12 1 -0.000020732 0.000010491 -0.000018423 13 1 -0.000034045 -0.000008453 -0.000030706 14 1 0.000018975 -0.000015264 0.000005394 15 16 -0.001073454 -0.000615823 -0.000701052 16 8 -0.001418813 -0.000323915 -0.000177109 17 8 -0.000195212 -0.000194846 -0.000343024 18 1 0.000050877 0.000032879 0.000016123 19 1 0.000026324 0.000037046 0.000035779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418813 RMS 0.000334064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006626933 at pt 95 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 4.78403 # 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 0.165011 2.151636 0.718677 2 6 0 0.918737 1.071815 0.445977 3 6 0 0.599079 -0.282251 0.967654 4 6 0 -0.453810 -0.523004 1.773296 5 1 0 2.317596 2.198594 -0.800388 6 1 0 0.372699 3.135598 0.321874 7 6 0 2.095904 1.197809 -0.428191 8 6 0 1.476809 -1.387549 0.549169 9 1 0 -1.093938 0.250306 2.173280 10 6 0 2.538820 -1.191539 -0.256475 11 6 0 2.857725 0.137998 -0.761313 12 1 0 1.223820 -2.378526 0.926402 13 1 0 3.189210 -2.011064 -0.560526 14 1 0 3.724739 0.232021 -1.412663 15 16 0 -2.145827 -0.323505 -0.401083 16 8 0 -2.063978 1.081404 -0.524917 17 8 0 -1.821759 -1.445323 -1.190910 18 1 0 -0.727085 2.128157 1.330425 19 1 0 -0.692844 -1.506121 2.151731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344798 0.000000 3 C 2.484796 1.485874 0.000000 4 C 2.940894 2.487792 1.347440 0.000000 5 H 2.635031 2.186290 3.497694 4.659575 0.000000 6 H 1.081095 2.138401 3.485680 4.021829 2.433120 7 C 2.439968 1.471654 2.525756 3.782695 1.090528 8 C 3.778277 2.523997 1.472149 2.444016 3.922837 9 H 2.704788 2.776566 2.145567 1.080629 4.927180 10 C 4.214583 2.870693 2.467365 3.677327 3.440609 11 C 3.673665 2.467637 2.875311 4.222253 2.130569 12 H 4.656887 3.496961 2.187778 2.640954 5.012802 13 H 5.301906 3.958818 3.468848 4.575220 4.305632 14 H 4.571563 3.468925 3.962339 5.308546 2.494462 15 S 3.566533 3.472173 3.067516 2.762362 5.142235 16 O 2.767728 3.136769 3.343531 3.232422 4.530143 17 O 4.531213 4.065182 3.445663 3.392414 5.528554 18 H 1.081953 2.146355 2.774956 2.701753 3.716909 19 H 4.021038 3.486050 2.137513 1.080218 5.612724 6 7 8 9 10 6 H 0.000000 7 C 2.699456 0.000000 8 C 4.661499 2.832416 0.000000 9 H 3.728758 4.223802 3.453845 0.000000 10 C 4.873467 2.436112 1.347348 4.602125 0.000000 11 C 4.041565 1.347048 2.439587 4.923422 1.457474 12 H 5.612078 3.922451 1.090112 3.719875 2.130107 13 H 5.932916 3.392594 2.133661 5.561730 1.089530 14 H 4.761885 2.134252 3.394846 6.006577 2.183964 15 S 4.339474 4.506375 3.893412 2.839556 4.766582 16 O 3.297600 4.162635 4.448209 2.985293 5.140436 17 O 5.299905 4.787063 3.729848 3.837011 4.466791 18 H 1.800454 3.453628 4.222286 2.090768 4.919834 19 H 5.101893 4.663083 2.699937 1.801770 4.042532 11 12 13 14 15 11 C 0.000000 12 H 3.442516 0.000000 13 H 2.183727 2.491734 0.000000 14 H 1.088490 4.305900 2.458528 0.000000 15 S 5.037686 4.164114 5.597847 5.982929 0.000000 16 O 5.016877 4.988693 6.095951 5.917667 1.412729 17 O 4.958732 3.824844 5.082053 5.798818 1.409723 18 H 4.602930 4.927419 6.003850 5.562247 3.319880 19 H 4.878062 2.436416 4.762525 5.936419 3.166480 16 17 18 19 16 O 0.000000 17 O 2.624226 0.000000 18 H 2.515010 4.508348 0.000000 19 H 3.967334 3.528653 3.726083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176384 0.7321255 0.6341976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5457329672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000524 0.000276 0.000248 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116811120301E-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=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000586542 0.000276131 0.000239117 2 6 0.000444184 0.000169996 0.000193915 3 6 0.000246283 0.000188814 0.000121316 4 6 0.000345698 0.000346779 0.000293276 5 1 0.000062694 -0.000004699 0.000040936 6 1 0.000066902 0.000017141 0.000037354 7 6 0.000511966 0.000043664 0.000258317 8 6 -0.000047237 0.000056931 -0.000089386 9 1 0.000039757 0.000036373 0.000027275 10 6 -0.000061393 -0.000072815 -0.000155060 11 6 0.000228742 -0.000065390 0.000076111 12 1 -0.000020927 0.000010999 -0.000019571 13 1 -0.000030848 -0.000006500 -0.000026810 14 1 0.000020034 -0.000014067 0.000008307 15 16 -0.000982392 -0.000573815 -0.000590808 16 8 -0.001299796 -0.000312532 -0.000133930 17 8 -0.000178663 -0.000161691 -0.000322301 18 1 0.000046725 0.000030671 0.000012936 19 1 0.000021730 0.000034010 0.000029006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299796 RMS 0.000303567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007146997 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 5.04981 # 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 0.177078 2.157150 0.723392 2 6 0 0.927606 1.075509 0.449837 3 6 0 0.603782 -0.278329 0.970076 4 6 0 -0.446868 -0.515908 1.779149 5 1 0 2.333203 2.200025 -0.791086 6 1 0 0.389151 3.141486 0.329976 7 6 0 2.106303 1.198961 -0.422825 8 6 0 1.475859 -1.386522 0.547125 9 1 0 -1.085070 0.259220 2.178604 10 6 0 2.537571 -1.193206 -0.259475 11 6 0 2.862836 0.136606 -0.759729 12 1 0 1.218556 -2.377437 0.921621 13 1 0 3.183262 -2.014958 -0.567457 14 1 0 3.730421 0.228682 -1.410623 15 16 0 -2.153348 -0.328182 -0.405385 16 8 0 -2.083825 1.077114 -0.526761 17 8 0 -1.824485 -1.447752 -1.195907 18 1 0 -0.716840 2.134785 1.332493 19 1 0 -0.688046 -1.498157 2.158320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344646 0.000000 3 C 2.484852 1.486064 0.000000 4 C 2.940948 2.487741 1.347186 0.000000 5 H 2.635215 2.186351 3.497832 4.659528 0.000000 6 H 1.081049 2.138355 3.485818 4.021885 2.433612 7 C 2.440051 1.471770 2.525891 3.782611 1.090518 8 C 3.778296 2.524211 1.472243 2.443917 3.922904 9 H 2.704219 2.775938 2.145162 1.080597 4.926498 10 C 4.214598 2.870919 2.467455 3.677172 3.440697 11 C 3.673628 2.467732 2.875364 4.222063 2.130538 12 H 4.656872 3.497151 2.187819 2.640886 5.012880 13 H 5.301879 3.959022 3.468949 4.575101 4.305659 14 H 4.571570 3.469034 3.962406 5.308371 2.494441 15 S 3.589136 3.491996 3.081582 2.778400 5.164276 16 O 2.800186 3.165828 3.361693 3.245700 4.565187 17 O 4.548108 4.080359 3.457675 3.408390 5.545858 18 H 1.081940 2.146008 2.774619 2.701585 3.717070 19 H 4.021036 3.486115 2.137457 1.080162 5.612797 6 7 8 9 10 6 H 0.000000 7 C 2.699763 0.000000 8 C 4.661646 2.832488 0.000000 9 H 3.728031 4.223199 3.453774 0.000000 10 C 4.873675 2.436214 1.347296 4.601880 0.000000 11 C 4.041766 1.347013 2.439568 4.922885 1.457550 12 H 5.612171 3.922532 1.090121 3.720035 2.130069 13 H 5.933073 3.392644 2.133647 5.561600 1.089517 14 H 4.762162 2.134232 3.394807 6.006034 2.183987 15 S 4.363904 4.525163 3.898526 2.857142 4.772240 16 O 3.333353 4.193188 4.460279 2.997576 5.155880 17 O 5.318798 4.801442 3.732852 3.853287 4.468695 18 H 1.800473 3.453556 4.221888 2.090273 4.919459 19 H 5.101909 4.663169 2.700166 1.801780 4.042689 11 12 13 14 15 11 C 0.000000 12 H 3.442530 0.000000 13 H 2.183774 2.491750 0.000000 14 H 1.088506 4.305890 2.458503 0.000000 15 S 5.050118 4.162947 5.599186 5.994943 0.000000 16 O 5.040664 4.993741 6.107763 5.941928 1.412240 17 O 4.967034 3.822086 5.078799 5.806334 1.409437 18 H 4.602629 4.926938 6.003414 5.562018 3.339159 19 H 4.878137 2.436737 4.762769 5.936512 3.176245 16 17 18 19 16 O 0.000000 17 O 2.624874 0.000000 18 H 2.538531 4.522639 0.000000 19 H 3.973648 3.541874 3.725733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136797 0.7278077 0.6307012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1866720854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118274915474E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000532075 0.000251333 0.000195324 2 6 0.000407578 0.000155823 0.000166784 3 6 0.000218475 0.000173417 0.000095218 4 6 0.000303131 0.000318850 0.000242728 5 1 0.000058499 -0.000005899 0.000038754 6 1 0.000060480 0.000015013 0.000031401 7 6 0.000480845 0.000038910 0.000241705 8 6 -0.000053528 0.000053637 -0.000094801 9 1 0.000036566 0.000033234 0.000023974 10 6 -0.000050181 -0.000062179 -0.000135677 11 6 0.000226769 -0.000059519 0.000088763 12 1 -0.000020794 0.000011620 -0.000020491 13 1 -0.000027797 -0.000004755 -0.000023357 14 1 0.000020692 -0.000013048 0.000010775 15 16 -0.000899306 -0.000532377 -0.000497477 16 8 -0.001189954 -0.000300617 -0.000095766 17 8 -0.000164184 -0.000133178 -0.000300936 18 1 0.000042755 0.000028454 0.000009783 19 1 0.000017878 0.000031281 0.000023297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189954 RMS 0.000276139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007790796 at pt 143 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 5.31560 # 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 0.189074 2.162666 0.727592 2 6 0 0.936534 1.079210 0.453475 3 6 0 0.608360 -0.274361 0.972150 4 6 0 -0.440204 -0.508757 1.784474 5 1 0 2.349280 2.201410 -0.781518 6 1 0 0.405511 3.147281 0.337384 7 6 0 2.117019 1.200105 -0.417306 8 6 0 1.474696 -1.385465 0.544773 9 1 0 -1.076188 0.268239 2.183767 10 6 0 2.536445 -1.194819 -0.262336 11 6 0 2.868378 0.135241 -0.757727 12 1 0 1.212794 -2.376325 0.916240 13 1 0 3.177457 -2.018783 -0.574115 14 1 0 3.736807 0.225376 -1.407792 15 16 0 -2.160911 -0.332970 -0.409350 16 8 0 -2.103764 1.072663 -0.528159 17 8 0 -1.827235 -1.449975 -1.201028 18 1 0 -0.706635 2.141548 1.334083 19 1 0 -0.683719 -1.490179 2.164143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344512 0.000000 3 C 2.484896 1.486229 0.000000 4 C 2.941002 2.487691 1.346958 0.000000 5 H 2.635414 2.186411 3.497942 4.659457 0.000000 6 H 1.081006 2.138313 3.485931 4.021930 2.434102 7 C 2.440140 1.471876 2.526003 3.782516 1.090508 8 C 3.778290 2.524396 1.472325 2.443832 3.922960 9 H 2.703736 2.775362 2.144792 1.080572 4.925840 10 C 4.214595 2.871116 2.467531 3.677030 3.440777 11 C 3.673594 2.467814 2.875401 4.221875 2.130512 12 H 4.656826 3.497312 2.187857 2.640841 5.012947 13 H 5.301829 3.959196 3.469035 4.574996 4.305685 14 H 4.571582 3.469131 3.962454 5.308194 2.494425 15 S 3.611546 3.511821 3.095293 2.793671 5.186850 16 O 2.832335 3.194849 3.379500 3.258312 4.600854 17 O 4.564674 4.095434 3.469423 3.423882 5.563441 18 H 1.081930 2.145703 2.774315 2.701473 3.717253 19 H 4.021035 3.486168 2.137412 1.080110 5.612828 6 7 8 9 10 6 H 0.000000 7 C 2.700057 0.000000 8 C 4.661754 2.832551 0.000000 9 H 3.727392 4.222620 3.453701 0.000000 10 C 4.873846 2.436307 1.347250 4.601639 0.000000 11 C 4.041951 1.346983 2.439549 4.922365 1.457618 12 H 5.612219 3.922603 1.090130 3.720186 2.130035 13 H 5.933189 3.392692 2.133634 5.561464 1.089504 14 H 4.762425 2.134215 3.394770 6.005502 2.184008 15 S 4.388198 4.544344 3.903298 2.874428 4.778028 16 O 3.368927 4.224161 4.472019 3.009577 5.171429 17 O 5.337287 4.816044 3.735604 3.869518 4.470789 18 H 1.800494 3.453505 4.221497 2.089933 4.919092 19 H 5.101913 4.663222 2.700385 1.801791 4.042833 11 12 13 14 15 11 C 0.000000 12 H 3.442541 0.000000 13 H 2.183819 2.491765 0.000000 14 H 1.088521 4.305881 2.458484 0.000000 15 S 5.063036 4.161054 5.600650 6.007638 0.000000 16 O 5.064944 4.998136 6.119677 5.966902 1.411803 17 O 4.975762 3.818734 5.075776 5.814475 1.409182 18 H 4.602353 4.926457 6.002978 5.561813 3.358231 19 H 4.878187 2.437063 4.762999 5.936573 3.184980 16 17 18 19 16 O 0.000000 17 O 2.625438 0.000000 18 H 2.561723 4.536691 0.000000 19 H 3.979093 3.554382 3.725449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101482 0.7235187 0.6271679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8350188704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 -0.000015 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119608395383E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.17D-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 0.000481561 0.000228271 0.000156650 2 6 0.000373549 0.000142495 0.000142608 3 6 0.000193634 0.000158872 0.000072696 4 6 0.000265954 0.000292634 0.000199490 5 1 0.000054444 -0.000007016 0.000036785 6 1 0.000054601 0.000013040 0.000026317 7 6 0.000451004 0.000034653 0.000226529 8 6 -0.000057661 0.000050539 -0.000098546 9 1 0.000033643 0.000030187 0.000020896 10 6 -0.000039997 -0.000052492 -0.000118542 11 6 0.000223402 -0.000054529 0.000098786 12 1 -0.000020351 0.000012332 -0.000021173 13 1 -0.000024943 -0.000003190 -0.000020335 14 1 0.000020964 -0.000012182 0.000012845 15 16 -0.000823708 -0.000491898 -0.000418513 16 8 -0.001088163 -0.000288262 -0.000062159 17 8 -0.000151547 -0.000108511 -0.000279482 18 1 0.000038950 0.000026244 0.000006654 19 1 0.000014663 0.000028814 0.000018495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088163 RMS 0.000251387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008574103 at pt 143 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 5.58138 # 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 0.200962 2.168163 0.731250 2 6 0 0.945503 1.082909 0.456881 3 6 0 0.612810 -0.270360 0.973876 4 6 0 -0.433804 -0.501570 1.789282 5 1 0 2.365815 2.202749 -0.771662 6 1 0 0.421750 3.152976 0.344099 7 6 0 2.128044 1.201238 -0.411622 8 6 0 1.473338 -1.384377 0.542117 9 1 0 -1.067312 0.277335 2.188741 10 6 0 2.535455 -1.196374 -0.265058 11 6 0 2.874347 0.133904 -0.755307 12 1 0 1.206566 -2.375185 0.910266 13 1 0 3.171818 -2.022529 -0.580504 14 1 0 3.743893 0.222106 -1.404166 15 16 0 -2.168515 -0.337850 -0.412995 16 8 0 -2.123758 1.068064 -0.529089 17 8 0 -1.830019 -1.451992 -1.206251 18 1 0 -0.696557 2.148399 1.335091 19 1 0 -0.679831 -1.482203 2.169235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344395 0.000000 3 C 2.484931 1.486373 0.000000 4 C 2.941060 2.487640 1.346754 0.000000 5 H 2.635628 2.186469 3.498028 4.659361 0.000000 6 H 1.080967 2.138274 3.486023 4.021969 2.434593 7 C 2.440235 1.471972 2.526092 3.782407 1.090498 8 C 3.778260 2.524554 1.472398 2.443759 3.923009 9 H 2.703336 2.774835 2.144452 1.080552 4.925197 10 C 4.214570 2.871285 2.467595 3.676897 3.440852 11 C 3.673561 2.467884 2.875423 4.221686 2.130491 12 H 4.656748 3.497445 2.187894 2.640818 5.013005 13 H 5.301753 3.959342 3.469109 4.574901 4.305712 14 H 4.571598 3.469217 3.962486 5.308011 2.494415 15 S 3.633706 3.531621 3.108655 2.808212 5.209936 16 O 2.864086 3.223774 3.396923 3.270251 4.637091 17 O 4.580864 4.110384 3.480894 3.438886 5.581310 18 H 1.081922 2.145433 2.774043 2.701418 3.717458 19 H 4.021041 3.486210 2.137373 1.080062 5.612816 6 7 8 9 10 6 H 0.000000 7 C 2.700339 0.000000 8 C 4.661825 2.832607 0.000000 9 H 3.726838 4.222059 3.453629 0.000000 10 C 4.873979 2.436393 1.347208 4.601400 0.000000 11 C 4.042118 1.346956 2.439531 4.921856 1.457680 12 H 5.612223 3.922667 1.090139 3.720334 2.130007 13 H 5.933263 3.392737 2.133624 5.561323 1.089493 14 H 4.762674 2.134201 3.394735 6.004975 2.184028 15 S 4.412316 4.563903 3.907755 2.891389 4.783961 16 O 3.404251 4.255508 4.483419 3.021246 5.187067 17 O 5.355351 4.830873 3.738118 3.885648 4.473092 18 H 1.800515 3.453475 4.221108 2.089750 4.918729 19 H 5.101910 4.663244 2.700596 1.801804 4.042963 11 12 13 14 15 11 C 0.000000 12 H 3.442550 0.000000 13 H 2.183861 2.491781 0.000000 14 H 1.088535 4.305874 2.458471 0.000000 15 S 5.076434 4.158477 5.602264 6.021009 0.000000 16 O 5.089684 5.001876 6.131683 5.992557 1.411409 17 O 4.984925 3.814810 5.073011 5.823253 1.408952 18 H 4.602099 4.925969 6.002539 5.561631 3.376966 19 H 4.878210 2.437399 4.763215 5.936599 3.192747 16 17 18 19 16 O 0.000000 17 O 2.625932 0.000000 18 H 2.584413 4.550381 0.000000 19 H 3.983684 3.566195 3.725231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070471 0.7192599 0.6236026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4910666377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000533 0.000284 0.000201 Rot= 1.000000 -0.000009 -0.000010 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120823859014E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-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 0.000434409 0.000206710 0.000122149 2 6 0.000341987 0.000129949 0.000121097 3 6 0.000171601 0.000145161 0.000053458 4 6 0.000233521 0.000268006 0.000162618 5 1 0.000050539 -0.000008086 0.000035047 6 1 0.000049162 0.000011209 0.000021919 7 6 0.000422534 0.000030851 0.000212828 8 6 -0.000059846 0.000047613 -0.000100828 9 1 0.000030963 0.000027251 0.000018062 10 6 -0.000030862 -0.000043682 -0.000103491 11 6 0.000218809 -0.000050255 0.000106547 12 1 -0.000019635 0.000013108 -0.000021647 13 1 -0.000022307 -0.000001780 -0.000017711 14 1 0.000020892 -0.000011449 0.000014578 15 16 -0.000755002 -0.000452712 -0.000351652 16 8 -0.000993520 -0.000275521 -0.000032649 17 8 -0.000140559 -0.000087001 -0.000258348 18 1 0.000035320 0.000024057 0.000003557 19 1 0.000011996 0.000026571 0.000014466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993520 RMS 0.000228970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009523297 at pt 143 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 5.84717 # 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 0.212694 2.173620 0.734324 2 6 0 0.954495 1.086596 0.460050 3 6 0 0.617134 -0.266338 0.975256 4 6 0 -0.427656 -0.494364 1.793590 5 1 0 2.382803 2.204043 -0.761485 6 1 0 0.437826 3.158557 0.350104 7 6 0 2.139376 1.202361 -0.405757 8 6 0 1.471803 -1.383257 0.539163 9 1 0 -1.058458 0.286480 2.193502 10 6 0 2.534612 -1.197871 -0.267646 11 6 0 2.880743 0.132596 -0.752465 12 1 0 1.199907 -2.374013 0.903710 13 1 0 3.166363 -2.026187 -0.586636 14 1 0 3.751677 0.218875 -1.399742 15 16 0 -2.176165 -0.342803 -0.416337 16 8 0 -2.143767 1.063332 -0.529527 17 8 0 -1.832849 -1.453806 -1.211555 18 1 0 -0.686700 2.155287 1.335405 19 1 0 -0.676350 -1.474241 2.173629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344291 0.000000 3 C 2.484958 1.486499 0.000000 4 C 2.941128 2.487590 1.346570 0.000000 5 H 2.635857 2.186527 3.498091 4.659237 0.000000 6 H 1.080930 2.138237 3.486097 4.022008 2.435090 7 C 2.440334 1.472062 2.526162 3.782282 1.090488 8 C 3.778203 2.524686 1.472463 2.443698 3.923051 9 H 2.703022 2.774351 2.144141 1.080536 4.924558 10 C 4.214523 2.871428 2.467647 3.676771 3.440921 11 C 3.673528 2.467942 2.875430 4.221490 2.130474 12 H 4.656635 3.497553 2.187930 2.640819 5.013054 13 H 5.301649 3.959461 3.469171 4.574815 4.305739 14 H 4.571616 3.469293 3.962501 5.307815 2.494409 15 S 3.655551 3.551376 3.121682 2.822062 5.233521 16 O 2.895335 3.252542 3.413937 3.281513 4.673849 17 O 4.596619 4.125190 3.492082 3.453403 5.599477 18 H 1.081916 2.145196 2.773798 2.701423 3.717684 19 H 4.021056 3.486244 2.137342 1.080017 5.612761 6 7 8 9 10 6 H 0.000000 7 C 2.700611 0.000000 8 C 4.661859 2.832658 0.000000 9 H 3.726367 4.221508 3.453561 0.000000 10 C 4.874074 2.436473 1.347172 4.601163 0.000000 11 C 4.042270 1.346934 2.439513 4.921352 1.457737 12 H 5.612181 3.922724 1.090146 3.720484 2.129982 13 H 5.933293 3.392779 2.133616 5.561179 1.089482 14 H 4.762909 2.134190 3.394703 6.004446 2.184046 15 S 4.436204 4.583834 3.911929 2.908011 4.790060 16 O 3.439236 4.287185 4.494468 3.032537 5.202774 17 O 5.372954 4.845937 3.740416 3.901627 4.475621 18 H 1.800536 3.453464 4.220714 2.089730 4.918362 19 H 5.101907 4.663233 2.700800 1.801816 4.043078 11 12 13 14 15 11 C 0.000000 12 H 3.442559 0.000000 13 H 2.183901 2.491799 0.000000 14 H 1.088548 4.305867 2.458463 0.000000 15 S 5.090315 4.155261 5.604051 6.035054 0.000000 16 O 5.114848 5.004964 6.143767 6.018857 1.411055 17 O 4.994535 3.810346 5.070529 5.832684 1.408746 18 H 4.601861 4.925465 6.002088 5.561466 3.395226 19 H 4.878203 2.437750 4.763418 5.936586 3.199612 16 17 18 19 16 O 0.000000 17 O 2.626369 0.000000 18 H 2.606411 4.563574 0.000000 19 H 3.987435 3.577342 3.725077 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043807 0.7150319 0.6200101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1550812449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121932087879E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-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 0.000390200 0.000186472 0.000091072 2 6 0.000312721 0.000118151 0.000101928 3 6 0.000152123 0.000132216 0.000037130 4 6 0.000205291 0.000244861 0.000131294 5 1 0.000046781 -0.000009133 0.000033549 6 1 0.000044087 0.000009510 0.000018068 7 6 0.000395437 0.000027468 0.000200542 8 6 -0.000060359 0.000044824 -0.000101925 9 1 0.000028512 0.000024441 0.000015479 10 6 -0.000022703 -0.000035639 -0.000090300 11 6 0.000213240 -0.000046596 0.000112454 12 1 -0.000018686 0.000013934 -0.000021945 13 1 -0.000019888 -0.000000498 -0.000015439 14 1 0.000020521 -0.000010829 0.000016046 15 16 -0.000692589 -0.000415057 -0.000294895 16 8 -0.000905329 -0.000262443 -0.000006785 17 8 -0.000131044 -0.000068106 -0.000237863 18 1 0.000031889 0.000021906 0.000000493 19 1 0.000009799 0.000024517 0.000011100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905329 RMS 0.000208606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010663634 at pt 143 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 6.11296 # 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 0.224218 2.179011 0.736765 2 6 0 0.963493 1.090260 0.462972 3 6 0 0.621335 -0.262306 0.976293 4 6 0 -0.421740 -0.487160 1.797414 5 1 0 2.400243 2.205296 -0.750944 6 1 0 0.453687 3.164007 0.355368 7 6 0 2.151013 1.203473 -0.399690 8 6 0 1.470112 -1.382109 0.535913 9 1 0 -1.049636 0.295643 2.198037 10 6 0 2.533929 -1.199306 -0.270102 11 6 0 2.887569 0.131320 -0.749192 12 1 0 1.192851 -2.372807 0.896577 13 1 0 3.161112 -2.029749 -0.592523 14 1 0 3.760160 0.215689 -1.394507 15 16 0 -2.183866 -0.347812 -0.419388 16 8 0 -2.163749 1.058481 -0.529446 17 8 0 -1.835739 -1.455411 -1.216926 18 1 0 -0.677165 2.162158 1.334895 19 1 0 -0.673239 -1.466310 2.177363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344198 0.000000 3 C 2.484976 1.486609 0.000000 4 C 2.941209 2.487541 1.346404 0.000000 5 H 2.636105 2.186583 3.498131 4.659081 0.000000 6 H 1.080896 2.138202 3.486155 4.022051 2.435597 7 C 2.440439 1.472144 2.526213 3.782138 1.090478 8 C 3.778117 2.524795 1.472520 2.443649 3.923087 9 H 2.702794 2.773906 2.143854 1.080525 4.923914 10 C 4.214448 2.871546 2.467688 3.676650 3.440987 11 C 3.673491 2.467990 2.875423 4.221284 2.130461 12 H 4.656483 3.497635 2.187966 2.640846 5.013097 13 H 5.301510 3.959552 3.469223 4.574736 4.305766 14 H 4.571634 3.469359 3.962498 5.307602 2.494410 15 S 3.677009 3.571062 3.134389 2.835263 5.257598 16 O 2.925964 3.281089 3.430513 3.292093 4.711079 17 O 4.611872 4.139831 3.502988 3.467441 5.617958 18 H 1.081913 2.144988 2.773576 2.701491 3.717933 19 H 4.021084 3.486269 2.137315 1.079975 5.612660 6 7 8 9 10 6 H 0.000000 7 C 2.700874 0.000000 8 C 4.661855 2.832704 0.000000 9 H 3.725979 4.220959 3.453497 0.000000 10 C 4.874128 2.436548 1.347139 4.600926 0.000000 11 C 4.042403 1.346914 2.439497 4.920848 1.457791 12 H 5.612092 3.922775 1.090153 3.720641 2.129962 13 H 5.933275 3.392817 2.133609 5.561032 1.089472 14 H 4.763130 2.134182 3.394672 6.003907 2.184064 15 S 4.459799 4.604134 3.915856 2.924282 4.796344 16 O 3.473774 4.319147 4.505153 3.043407 5.218528 17 O 5.390047 4.861248 3.742521 3.917413 4.478399 18 H 1.800556 3.453470 4.220308 2.089887 4.917986 19 H 5.101908 4.663190 2.701000 1.801827 4.043179 11 12 13 14 15 11 C 0.000000 12 H 3.442568 0.000000 13 H 2.183939 2.491819 0.000000 14 H 1.088561 4.305862 2.458460 0.000000 15 S 5.104683 4.151456 5.606040 6.049780 0.000000 16 O 5.140401 5.007398 6.155915 6.045769 1.410736 17 O 5.004610 3.805373 5.068359 5.842790 1.408558 18 H 4.601636 4.924935 6.001617 5.561316 3.412860 19 H 4.878165 2.438122 4.763610 5.936531 3.205643 16 17 18 19 16 O 0.000000 17 O 2.626761 0.000000 18 H 2.627509 4.576123 0.000000 19 H 3.990363 3.587858 3.724990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021553 0.7108349 0.6163950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8273286039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122942650562E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-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 0.000348636 0.000167405 0.000062838 2 6 0.000285574 0.000107081 0.000084763 3 6 0.000134924 0.000119989 0.000023309 4 6 0.000180794 0.000223107 0.000104796 5 1 0.000043155 -0.000010183 0.000032275 6 1 0.000039330 0.000007942 0.000014660 7 6 0.000369665 0.000024474 0.000189585 8 6 -0.000059479 0.000042130 -0.000102112 9 1 0.000026278 0.000021769 0.000013153 10 6 -0.000015409 -0.000028274 -0.000078721 11 6 0.000206979 -0.000043454 0.000116916 12 1 -0.000017552 0.000014797 -0.000022116 13 1 -0.000017663 0.000000675 -0.000013472 14 1 0.000019892 -0.000010314 0.000017313 15 16 -0.000635877 -0.000379110 -0.000246549 16 8 -0.000823096 -0.000249089 0.000015847 17 8 -0.000122847 -0.000051374 -0.000218248 18 1 0.000028690 0.000019802 -0.000002540 19 1 0.000008008 0.000022624 0.000008301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823096 RMS 0.000190070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012027902 at pt 191 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 6.37874 # 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 0.235474 2.184308 0.738510 2 6 0 0.972476 1.093889 0.465637 3 6 0 0.625417 -0.258279 0.976989 4 6 0 -0.416038 -0.479981 1.800771 5 1 0 2.418134 2.206510 -0.739991 6 1 0 0.469267 3.169305 0.359840 7 6 0 2.162955 1.204574 -0.393398 8 6 0 1.468286 -1.380934 0.532368 9 1 0 -1.040852 0.304793 2.202335 10 6 0 2.533420 -1.200676 -0.272431 11 6 0 2.894828 0.130081 -0.745475 12 1 0 1.185432 -2.371565 0.888868 13 1 0 3.156085 -2.033204 -0.598181 14 1 0 3.769350 0.212556 -1.388438 15 16 0 -2.191626 -0.352858 -0.422159 16 8 0 -2.183657 1.053528 -0.528818 17 8 0 -1.838705 -1.456802 -1.222353 18 1 0 -0.668063 2.168959 1.333422 19 1 0 -0.670456 -1.458428 2.180473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344115 0.000000 3 C 2.484987 1.486704 0.000000 4 C 2.941310 2.487493 1.346253 0.000000 5 H 2.636373 2.186640 3.498149 4.658888 0.000000 6 H 1.080864 2.138169 3.486200 4.022105 2.436121 7 C 2.440548 1.472220 2.526247 3.781971 1.090468 8 C 3.777998 2.524882 1.472572 2.443612 3.923119 9 H 2.702660 2.773496 2.143589 1.080517 4.923250 10 C 4.214341 2.871640 2.467719 3.676529 3.441049 11 C 3.673449 2.468026 2.875401 4.221064 2.130452 12 H 4.656287 3.497691 2.188003 2.640902 5.013134 13 H 5.301332 3.959617 3.469265 4.574663 4.305794 14 H 4.571650 3.469415 3.962479 5.307365 2.494418 15 S 3.697997 3.590654 3.146791 2.847857 5.282165 16 O 2.955838 3.309342 3.446621 3.301986 4.748731 17 O 4.626541 4.154283 3.513611 3.481011 5.636773 18 H 1.081913 2.144807 2.773377 2.701631 3.718207 19 H 4.021131 3.486289 2.137292 1.079935 5.612510 6 7 8 9 10 6 H 0.000000 7 C 2.701132 0.000000 8 C 4.661810 2.832748 0.000000 9 H 3.725677 4.220404 3.453438 0.000000 10 C 4.874138 2.436617 1.347110 4.600687 0.000000 11 C 4.042518 1.346898 2.439482 4.920334 1.457841 12 H 5.611951 3.922821 1.090160 3.720810 2.129946 13 H 5.933203 3.392853 2.133604 5.560882 1.089463 14 H 4.763338 2.134176 3.394643 6.003348 2.184082 15 S 4.483024 4.624802 3.919568 2.940197 4.802840 16 O 3.507738 4.351344 4.515463 3.053818 5.234309 17 O 5.406563 4.876820 3.744461 3.932973 4.481454 18 H 1.800576 3.453492 4.219883 2.090237 4.917590 19 H 5.101919 4.663111 2.701198 1.801838 4.043265 11 12 13 14 15 11 C 0.000000 12 H 3.442578 0.000000 13 H 2.183976 2.491842 0.000000 14 H 1.088573 4.305860 2.458462 0.000000 15 S 5.119549 4.147107 5.608259 6.065197 0.000000 16 O 5.166305 5.009177 6.168110 6.073259 1.410447 17 O 5.015171 3.799928 5.066534 5.853598 1.408387 18 H 4.601416 4.924370 6.001114 5.561175 3.429704 19 H 4.878092 2.438520 4.763791 5.936428 3.210909 16 17 18 19 16 O 0.000000 17 O 2.627116 0.000000 18 H 2.647480 4.587867 0.000000 19 H 3.992488 3.597782 3.724974 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003802 0.7066687 0.6127622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5081069765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 0.000007 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123864187826E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-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 0.000309521 0.000149367 0.000036987 2 6 0.000260366 0.000096764 0.000069290 3 6 0.000119745 0.000108428 0.000011643 4 6 0.000159607 0.000202677 0.000082462 5 1 0.000039647 -0.000011249 0.000031217 6 1 0.000034857 0.000006499 0.000011616 7 6 0.000345158 0.000021859 0.000179875 8 6 -0.000057467 0.000039492 -0.000101661 9 1 0.000024249 0.000019238 0.000011072 10 6 -0.000008845 -0.000021490 -0.000068502 11 6 0.000200290 -0.000040787 0.000120283 12 1 -0.000016270 0.000015694 -0.000022203 13 1 -0.000015616 0.000001747 -0.000011771 14 1 0.000019047 -0.000009893 0.000018453 15 16 -0.000584319 -0.000345031 -0.000205210 16 8 -0.000746470 -0.000235505 0.000035637 17 8 -0.000115846 -0.000036432 -0.000199640 18 1 0.000025776 0.000017752 -0.000005544 19 1 0.000006571 0.000020871 0.000005996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746470 RMS 0.000173188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013649414 at pt 191 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 6.64452 # 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 0.246392 2.189478 0.739484 2 6 0 0.981421 1.097467 0.468027 3 6 0 0.629385 -0.254274 0.977344 4 6 0 -0.410528 -0.472850 1.803680 5 1 0 2.436476 2.207691 -0.728576 6 1 0 0.484488 3.174423 0.363455 7 6 0 2.175202 1.205664 -0.386853 8 6 0 1.466346 -1.379736 0.528526 9 1 0 -1.032104 0.313896 2.206393 10 6 0 2.533104 -1.201977 -0.274633 11 6 0 2.902532 0.128883 -0.741295 12 1 0 1.177685 -2.370290 0.880575 13 1 0 3.151309 -2.036542 -0.603620 14 1 0 3.779262 0.209487 -1.381499 15 16 0 -2.199451 -0.357921 -0.424656 16 8 0 -2.203441 1.048495 -0.527612 17 8 0 -1.841767 -1.457965 -1.227824 18 1 0 -0.659510 2.175627 1.330831 19 1 0 -0.667956 -1.450616 2.182998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344041 0.000000 3 C 2.484993 1.486788 0.000000 4 C 2.941436 2.487446 1.346115 0.000000 5 H 2.636664 2.186696 3.498144 4.658653 0.000000 6 H 1.080834 2.138135 3.486233 4.022176 2.436670 7 C 2.440663 1.472291 2.526263 3.781778 1.090457 8 C 3.777841 2.524945 1.472619 2.443587 3.923148 9 H 2.702626 2.773119 2.143345 1.080511 4.922555 10 C 4.214197 2.871708 2.467738 3.676408 3.441109 11 C 3.673396 2.468052 2.875365 4.220822 2.130449 12 H 4.656039 3.497721 2.188040 2.640989 5.013165 13 H 5.301106 3.959653 3.469298 4.574594 4.305823 14 H 4.571663 3.469462 3.962441 5.307098 2.494433 15 S 3.718415 3.610122 3.158901 2.859884 5.307217 16 O 2.984804 3.337220 3.462224 3.311185 4.786747 17 O 4.640534 4.168517 3.523951 3.494126 5.655939 18 H 1.081916 2.144648 2.773197 2.701852 3.718510 19 H 4.021200 3.486302 2.137272 1.079897 5.612305 6 7 8 9 10 6 H 0.000000 7 C 2.701387 0.000000 8 C 4.661723 2.832789 0.000000 9 H 3.725465 4.219833 3.453387 0.000000 10 C 4.874101 2.436683 1.347084 4.600442 0.000000 11 C 4.042613 1.346883 2.439468 4.919802 1.457888 12 H 5.611753 3.922864 1.090165 3.720997 2.129934 13 H 5.933070 3.392885 2.133600 5.560727 1.089453 14 H 4.763532 2.134173 3.394615 6.002759 2.184100 15 S 4.505785 4.645839 3.923102 2.955749 4.809575 16 O 3.540979 4.383723 4.525380 3.063731 5.250093 17 O 5.422421 4.892667 3.746264 3.948277 4.484818 18 H 1.800595 3.453529 4.219427 2.090808 4.917164 19 H 5.101946 4.662994 2.701398 1.801847 4.043335 11 12 13 14 15 11 C 0.000000 12 H 3.442589 0.000000 13 H 2.184012 2.491870 0.000000 14 H 1.088584 4.305860 2.458469 0.000000 15 S 5.134926 4.142258 5.610742 6.081324 0.000000 16 O 5.192524 5.010298 6.180338 6.101294 1.410185 17 O 5.026248 3.794044 5.065095 5.865149 1.408231 18 H 4.601197 4.923756 6.000567 5.561037 3.445579 19 H 4.877980 2.438955 4.763963 5.936273 3.215481 16 17 18 19 16 O 0.000000 17 O 2.627441 0.000000 18 H 2.666075 4.598634 0.000000 19 H 3.993829 3.607159 3.725036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990681 0.7025338 0.6091169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1977845010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124704660173E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-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 0.000272752 0.000132220 0.000013164 2 6 0.000236946 0.000087260 0.000055247 3 6 0.000106332 0.000097490 0.000001779 4 6 0.000141362 0.000183515 0.000063728 5 1 0.000036239 -0.000012345 0.000030365 6 1 0.000030642 0.000005176 0.000008871 7 6 0.000321847 0.000019618 0.000171341 8 6 -0.000054541 0.000036881 -0.000100816 9 1 0.000022419 0.000016857 0.000009229 10 6 -0.000002896 -0.000015214 -0.000059421 11 6 0.000193416 -0.000038565 0.000122862 12 1 -0.000014870 0.000016628 -0.000022247 13 1 -0.000013714 0.000002730 -0.000010292 14 1 0.000018009 -0.000009565 0.000019523 15 16 -0.000537432 -0.000312930 -0.000169696 16 8 -0.000675220 -0.000221741 0.000052932 17 8 -0.000109930 -0.000023005 -0.000182143 18 1 0.000023206 0.000015756 -0.000008537 19 1 0.000005433 0.000019234 0.000004109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675220 RMS 0.000157830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015578982 at pt 191 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 6.91030 # 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 0.256892 2.194485 0.739601 2 6 0 0.990300 1.100978 0.470122 3 6 0 0.633240 -0.250310 0.977353 4 6 0 -0.405187 -0.465796 1.806159 5 1 0 2.455263 2.208840 -0.716643 6 1 0 0.499259 3.179330 0.366130 7 6 0 2.187752 1.206742 -0.380030 8 6 0 1.464314 -1.378523 0.524382 9 1 0 -1.023392 0.322912 2.210211 10 6 0 2.533002 -1.203206 -0.276707 11 6 0 2.910692 0.127733 -0.736625 12 1 0 1.169642 -2.368988 0.871681 13 1 0 3.146817 -2.039749 -0.608845 14 1 0 3.789918 0.206500 -1.373643 15 16 0 -2.207345 -0.362981 -0.426880 16 8 0 -2.223042 1.043405 -0.525791 17 8 0 -1.844944 -1.458887 -1.233331 18 1 0 -0.651633 2.182097 1.326956 19 1 0 -0.665693 -1.442901 2.184976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343973 0.000000 3 C 2.484992 1.486860 0.000000 4 C 2.941597 2.487400 1.345988 0.000000 5 H 2.636984 2.186753 3.498115 4.658367 0.000000 6 H 1.080806 2.138103 3.486255 4.022269 2.437253 7 C 2.440784 1.472357 2.526261 3.781552 1.090445 8 C 3.777641 2.524987 1.472662 2.443575 3.923174 9 H 2.702704 2.772770 2.143117 1.080507 4.921813 10 C 4.214008 2.871750 2.467747 3.676283 3.441168 11 C 3.673330 2.468066 2.875313 4.220554 2.130450 12 H 4.655732 3.497724 2.188079 2.641112 5.013192 13 H 5.300822 3.959659 3.469321 4.574528 4.305853 14 H 4.571669 3.469499 3.962383 5.306791 2.494458 15 S 3.738152 3.629424 3.170724 2.871377 5.332742 16 O 3.012686 3.364628 3.477282 3.319680 4.825060 17 O 4.653741 4.182495 3.534003 3.506797 5.675471 18 H 1.081923 2.144511 2.773036 2.702168 3.718846 19 H 4.021300 3.486310 2.137254 1.079861 5.612038 6 7 8 9 10 6 H 0.000000 7 C 2.701641 0.000000 8 C 4.661588 2.832828 0.000000 9 H 3.725349 4.219236 3.453344 0.000000 10 C 4.874010 2.436744 1.347061 4.600189 0.000000 11 C 4.042687 1.346871 2.439457 4.919243 1.457934 12 H 5.611491 3.922903 1.090169 3.721207 2.129928 13 H 5.932868 3.392914 2.133598 5.560565 1.089444 14 H 4.763714 2.134172 3.394588 6.002126 2.184119 15 S 4.527973 4.667237 3.926487 2.970933 4.816577 16 O 3.573321 4.416223 4.534886 3.073106 5.265858 17 O 5.437519 4.908802 3.747960 3.963298 4.488531 18 H 1.800614 3.453581 4.218931 2.091630 4.916697 19 H 5.101993 4.662833 2.701601 1.801855 4.043388 11 12 13 14 15 11 C 0.000000 12 H 3.442603 0.000000 13 H 2.184047 2.491902 0.000000 14 H 1.088594 4.305864 2.458481 0.000000 15 S 5.150829 4.136951 5.613529 6.098183 0.000000 16 O 5.219016 5.010754 6.192586 6.129841 1.409947 17 O 5.037872 3.787755 5.064095 5.877489 1.408086 18 H 4.600971 4.923078 5.999961 5.560899 3.460289 19 H 4.877824 2.439434 4.764126 5.936056 3.219427 16 17 18 19 16 O 0.000000 17 O 2.627743 0.000000 18 H 2.683024 4.608234 0.000000 19 H 3.994410 3.616036 3.725186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982359 0.6984312 0.6054653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8968348098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 0.000018 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125471550079E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-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 0.000238263 0.000115810 -0.000008926 2 6 0.000215194 0.000078670 0.000042417 3 6 0.000094476 0.000087154 -0.000006559 4 6 0.000125725 0.000165579 0.000048066 5 1 0.000032914 -0.000013476 0.000029707 6 1 0.000026679 0.000003975 0.000006381 7 6 0.000299644 0.000017767 0.000163922 8 6 -0.000050866 0.000034278 -0.000099783 9 1 0.000020772 0.000014623 0.000007600 10 6 0.000002523 -0.000009381 -0.000051278 11 6 0.000186591 -0.000036773 0.000124927 12 1 -0.000013379 0.000017601 -0.000022285 13 1 -0.000011940 0.000003619 -0.000009010 14 1 0.000016787 -0.000009327 0.000020584 15 16 -0.000494810 -0.000282883 -0.000139070 16 8 -0.000609171 -0.000207898 0.000068052 17 8 -0.000105002 -0.000010838 -0.000165789 18 1 0.000021049 0.000013805 -0.000011540 19 1 0.000004550 0.000017695 0.000002584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609171 RMS 0.000143903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017880097 at pt 287 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 7.17607 # 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 0.266885 2.199286 0.738763 2 6 0 0.999076 1.104400 0.471895 3 6 0 0.636984 -0.246410 0.977012 4 6 0 -0.399993 -0.458854 1.808223 5 1 0 2.474480 2.209961 -0.704140 6 1 0 0.513472 3.183989 0.367768 7 6 0 2.200595 1.207808 -0.372901 8 6 0 1.462214 -1.377302 0.519927 9 1 0 -1.014712 0.331795 2.213790 10 6 0 2.533142 -1.204356 -0.278647 11 6 0 2.919322 0.126642 -0.731432 12 1 0 1.161341 -2.367666 0.862169 13 1 0 3.142651 -2.042808 -0.613859 14 1 0 3.801345 0.203612 -1.364810 15 16 0 -2.215311 -0.368014 -0.428828 16 8 0 -2.242395 1.038286 -0.523320 17 8 0 -1.848258 -1.459547 -1.238863 18 1 0 -0.644566 2.188298 1.321618 19 1 0 -0.663614 -1.435316 2.186444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343911 0.000000 3 C 2.484988 1.486924 0.000000 4 C 2.941799 2.487355 1.345870 0.000000 5 H 2.637339 2.186810 3.498060 4.658019 0.000000 6 H 1.080779 2.138070 3.486269 4.022392 2.437882 7 C 2.440913 1.472420 2.526241 3.781286 1.090433 8 C 3.777391 2.525005 1.472701 2.443577 3.923197 9 H 2.702909 2.772446 2.142905 1.080505 4.921004 10 C 4.213765 2.871763 2.467743 3.676151 3.441227 11 C 3.673248 2.468067 2.875242 4.220250 2.130457 12 H 4.655355 3.497697 2.188119 2.641278 5.013215 13 H 5.300469 3.959633 3.469334 4.574463 4.305885 14 H 4.571667 3.469527 3.962301 5.306435 2.494492 15 S 3.757072 3.648505 3.182256 2.882365 5.358721 16 O 3.039286 3.391454 3.491742 3.327457 4.863581 17 O 4.666036 4.196169 3.543759 3.519033 5.695374 18 H 1.081935 2.144393 2.772891 2.702594 3.719221 19 H 4.021435 3.486313 2.137237 1.079826 5.611698 6 7 8 9 10 6 H 0.000000 7 C 2.701901 0.000000 8 C 4.661399 2.832867 0.000000 9 H 3.725339 4.218597 3.453310 0.000000 10 C 4.873858 2.436802 1.347040 4.599921 0.000000 11 C 4.042738 1.346861 2.439449 4.918643 1.457980 12 H 5.611153 3.922940 1.090172 3.721449 2.129927 13 H 5.932586 3.392938 2.133597 5.560396 1.089436 14 H 4.763883 2.134173 3.394563 6.001435 2.184139 15 S 4.549455 4.688983 3.929757 2.985733 4.823880 16 O 3.604563 4.448766 4.543959 3.081900 5.281577 17 O 5.451739 4.925229 3.749578 3.978005 4.492639 18 H 1.800634 3.453649 4.218380 2.092745 4.916174 19 H 5.102068 4.662622 2.701813 1.801860 4.043423 11 12 13 14 15 11 C 0.000000 12 H 3.442620 0.000000 13 H 2.184081 2.491942 0.000000 14 H 1.088603 4.305871 2.458497 0.000000 15 S 5.167273 4.131230 5.616665 6.115796 0.000000 16 O 5.245735 5.010540 6.204841 6.158862 1.409732 17 O 5.050080 3.781098 5.063595 5.890669 1.407952 18 H 4.600732 4.922316 5.999277 5.560755 3.473619 19 H 4.877618 2.439968 4.764283 5.935769 3.222816 16 17 18 19 16 O 0.000000 17 O 2.628026 0.000000 18 H 2.698032 4.616461 0.000000 19 H 3.994256 3.624458 3.725435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979045 0.6943636 0.6018148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6058769733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 0.000025 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126172018897E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-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 0.000206063 0.000099966 -0.000029521 2 6 0.000194980 0.000071123 0.000030626 3 6 0.000083986 0.000077417 -0.000013633 4 6 0.000112386 0.000148838 0.000035020 5 1 0.000029657 -0.000014639 0.000029237 6 1 0.000022957 0.000002889 0.000004101 7 6 0.000278494 0.000016325 0.000157607 8 6 -0.000046571 0.000031661 -0.000098743 9 1 0.000019301 0.000012545 0.000006169 10 6 0.000007487 -0.000003938 -0.000043899 11 6 0.000179971 -0.000035405 0.000126661 12 1 -0.000011808 0.000018618 -0.000022338 13 1 -0.000010268 0.000004414 -0.000007890 14 1 0.000015385 -0.000009181 0.000021685 15 16 -0.000456114 -0.000254961 -0.000112534 16 8 -0.000548191 -0.000194029 0.000081288 17 8 -0.000100977 0.000000237 -0.000150616 18 1 0.000019383 0.000011887 -0.000014584 19 1 0.000003881 0.000016235 0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548191 RMS 0.000131340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020629837 at pt 287 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.44183 # 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 0.276270 2.203831 0.736863 2 6 0 1.007708 1.107710 0.473316 3 6 0 0.640614 -0.242602 0.976311 4 6 0 -0.394926 -0.452066 1.809888 5 1 0 2.494097 2.211058 -0.691017 6 1 0 0.527004 3.188357 0.368258 7 6 0 2.213715 1.208860 -0.365441 8 6 0 1.460072 -1.376084 0.515155 9 1 0 -1.006063 0.340495 2.217133 10 6 0 2.533553 -1.205420 -0.280445 11 6 0 2.928436 0.125620 -0.725683 12 1 0 1.152823 -2.366337 0.852017 13 1 0 3.138860 -2.045699 -0.618653 14 1 0 3.813567 0.200849 -1.354934 15 16 0 -2.223345 -0.372991 -0.430494 16 8 0 -2.261422 1.033175 -0.520159 17 8 0 -1.851732 -1.459924 -1.244409 18 1 0 -0.638447 2.194148 1.314633 19 1 0 -0.661669 -1.427902 2.187438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343853 0.000000 3 C 2.484979 1.486978 0.000000 4 C 2.942053 2.487310 1.345760 0.000000 5 H 2.637736 2.186870 3.497975 4.657597 0.000000 6 H 1.080753 2.138038 3.486275 4.022553 2.438572 7 C 2.441052 1.472479 2.526200 3.780971 1.090420 8 C 3.777080 2.524998 1.472737 2.443596 3.923219 9 H 2.703257 2.772146 2.142706 1.080504 4.920108 10 C 4.213459 2.871746 2.467726 3.676007 3.441286 11 C 3.673144 2.468054 2.875151 4.219903 2.130471 12 H 4.654894 3.497638 2.188163 2.641492 5.013234 13 H 5.300034 3.959570 3.469337 4.574399 4.305919 14 H 4.571654 3.469544 3.962194 5.306017 2.494539 15 S 3.775025 3.667295 3.193488 2.892867 5.385113 16 O 3.064380 3.417566 3.505545 3.334496 4.902200 17 O 4.677278 4.209480 3.553204 3.530834 5.715644 18 H 1.081952 2.144293 2.772762 2.703151 3.719644 19 H 4.021615 3.486311 2.137220 1.079793 5.611274 6 7 8 9 10 6 H 0.000000 7 C 2.702168 0.000000 8 C 4.661149 2.832907 0.000000 9 H 3.725446 4.217904 3.453287 0.000000 10 C 4.873636 2.436857 1.347022 4.599634 0.000000 11 C 4.042764 1.346852 2.439444 4.917989 1.458025 12 H 5.610730 3.922974 1.090174 3.721729 2.129933 13 H 5.932211 3.392959 2.133597 5.560215 1.089427 14 H 4.764041 2.134176 3.394538 6.000666 2.184160 15 S 4.570079 4.711049 3.932939 3.000128 4.831515 16 O 3.634476 4.481255 4.552573 3.090065 5.297222 17 O 5.464942 4.941948 3.751152 3.992360 4.497191 18 H 1.800654 3.453732 4.217760 2.094201 4.915580 19 H 5.102176 4.662353 2.702037 1.801864 4.043439 11 12 13 14 15 11 C 0.000000 12 H 3.442642 0.000000 13 H 2.184116 2.491992 0.000000 14 H 1.088611 4.305884 2.458520 0.000000 15 S 5.184264 4.125139 5.620196 6.134182 0.000000 16 O 5.272619 5.009652 6.217090 6.188303 1.409536 17 O 5.062907 3.774114 5.063666 5.904743 1.407827 18 H 4.600473 4.921451 5.998496 5.560598 3.485336 19 H 4.877352 2.440572 4.764436 5.935400 3.225715 16 17 18 19 16 O 0.000000 17 O 2.628293 0.000000 18 H 2.710787 4.623093 0.000000 19 H 3.993393 3.632472 3.725798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980976 0.6903356 0.5981750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3257021898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126813019111E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-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 0.000176186 0.000084491 -0.000048823 2 6 0.000176202 0.000064789 0.000019739 3 6 0.000074699 0.000068295 -0.000019651 4 6 0.000101065 0.000133259 0.000024169 5 1 0.000026450 -0.000015824 0.000028942 6 1 0.000019481 0.000001916 0.000002004 7 6 0.000258314 0.000015307 0.000152378 8 6 -0.000041723 0.000029035 -0.000097830 9 1 0.000017990 0.000010625 0.000004913 10 6 0.000012030 0.000001133 -0.000037132 11 6 0.000173705 -0.000034427 0.000128232 12 1 -0.000010176 0.000019665 -0.000022426 13 1 -0.000008685 0.000005107 -0.000006917 14 1 0.000013790 -0.000009124 0.000022866 15 16 -0.000421083 -0.000229177 -0.000089466 16 8 -0.000492142 -0.000180258 0.000092927 17 8 -0.000097774 0.000010369 -0.000136628 18 1 0.000018287 0.000009978 -0.000017705 19 1 0.000003384 0.000014841 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492142 RMS 0.000120095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023921945 at pt 287 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 7.70757 # 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 0.284939 2.208068 0.733791 2 6 0 1.016147 1.110879 0.474348 3 6 0 0.644128 -0.238918 0.975241 4 6 0 -0.389968 -0.445477 1.811166 5 1 0 2.514067 2.212135 -0.677233 6 1 0 0.539720 3.192384 0.367483 7 6 0 2.227084 1.209898 -0.357631 8 6 0 1.457916 -1.374882 0.510061 9 1 0 -0.997448 0.348949 2.220240 10 6 0 2.534270 -1.206392 -0.282088 11 6 0 2.938038 0.124680 -0.719341 12 1 0 1.144137 -2.365014 0.841209 13 1 0 3.135505 -2.048400 -0.623216 14 1 0 3.826601 0.198239 -1.343948 15 16 0 -2.231440 -0.377881 -0.431869 16 8 0 -2.280032 1.028109 -0.516272 17 8 0 -1.855386 -1.459991 -1.249955 18 1 0 -0.633420 2.199559 1.305816 19 1 0 -0.659805 -1.420706 2.187994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343799 0.000000 3 C 2.484966 1.487025 0.000000 4 C 2.942370 2.487265 1.345657 0.000000 5 H 2.638185 2.186932 3.497857 4.657087 0.000000 6 H 1.080729 2.138005 3.486274 4.022758 2.439338 7 C 2.441202 1.472536 2.526136 3.780596 1.090405 8 C 3.776699 2.524964 1.472772 2.443633 3.923240 9 H 2.703769 2.771866 2.142518 1.080503 4.919101 10 C 4.213078 2.871696 2.467695 3.675850 3.441347 11 C 3.673014 2.468026 2.875037 4.219499 2.130491 12 H 4.654335 3.497542 2.188209 2.641764 5.013249 13 H 5.299501 3.959466 3.469329 4.574335 4.305956 14 H 4.571628 3.469549 3.962055 5.305523 2.494600 15 S 3.791840 3.685709 3.204397 2.902893 5.411859 16 O 3.087723 3.442814 3.518619 3.340773 4.940770 17 O 4.687312 4.222357 3.562315 3.542195 5.736257 18 H 1.081975 2.144209 2.772649 2.703861 3.720124 19 H 4.021846 3.486305 2.137202 1.079760 5.610751 6 7 8 9 10 6 H 0.000000 7 C 2.702450 0.000000 8 C 4.660830 2.832948 0.000000 9 H 3.725684 4.217138 3.453276 0.000000 10 C 4.873336 2.436909 1.347006 4.599322 0.000000 11 C 4.042763 1.346844 2.439442 4.917264 1.458071 12 H 5.610206 3.923007 1.090173 3.722057 2.129946 13 H 5.931729 3.392974 2.133599 5.560020 1.089417 14 H 4.764188 2.134182 3.394514 5.999800 2.184183 15 S 4.589671 4.733390 3.936062 3.014083 4.839510 16 O 3.662801 4.513569 4.560699 3.097543 5.312752 17 O 5.476974 4.958942 3.752715 4.006317 4.502239 18 H 1.800675 3.453834 4.217054 2.096055 4.914896 19 H 5.102325 4.662017 2.702277 1.801866 4.043433 11 12 13 14 15 11 C 0.000000 12 H 3.442669 0.000000 13 H 2.184150 2.492053 0.000000 14 H 1.088618 4.305902 2.458548 0.000000 15 S 5.201799 4.118731 5.624175 6.153346 0.000000 16 O 5.299592 5.008091 6.229316 6.218095 1.409359 17 O 5.076381 3.766852 5.064387 5.919758 1.407709 18 H 4.600185 4.920457 5.997593 5.560425 3.495198 19 H 4.877016 2.441261 4.764585 5.934934 3.228189 16 17 18 19 16 O 0.000000 17 O 2.628547 0.000000 18 H 2.720961 4.627902 0.000000 19 H 3.991852 3.640117 3.726292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988406 0.6863546 0.5945579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0572982067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000520 0.000249 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127401365125E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-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 0.000148723 0.000069168 -0.000067002 2 6 0.000158710 0.000059849 0.000009669 3 6 0.000066507 0.000059791 -0.000024803 4 6 0.000091484 0.000118820 0.000015145 5 1 0.000023301 -0.000017004 0.000028814 6 1 0.000016253 0.000001041 0.000000055 7 6 0.000239042 0.000014720 0.000148221 8 6 -0.000036410 0.000026417 -0.000097145 9 1 0.000016816 0.000008872 0.000003806 10 6 0.000016200 0.000005854 -0.000030833 11 6 0.000167874 -0.000033800 0.000129737 12 1 -0.000008494 0.000020729 -0.000022559 13 1 -0.000007179 0.000005686 -0.000006068 14 1 0.000011998 -0.000009146 0.000024156 15 16 -0.000389514 -0.000205567 -0.000069311 16 8 -0.000440869 -0.000166630 0.000103231 17 8 -0.000095312 0.000019646 -0.000123852 18 1 0.000017836 0.000008056 -0.000020934 19 1 0.000003033 0.000013498 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440869 RMS 0.000110137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027852240 at pt 287 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 7.97331 # 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 0.292780 2.211936 0.729438 2 6 0 1.024333 1.113879 0.474956 3 6 0 0.647519 -0.235394 0.973794 4 6 0 -0.385106 -0.439144 1.812066 5 1 0 2.534318 2.213194 -0.662763 6 1 0 0.551475 3.196019 0.365323 7 6 0 2.240658 1.210920 -0.349458 8 6 0 1.455780 -1.373710 0.504644 9 1 0 -0.988880 0.357091 2.223105 10 6 0 2.535326 -1.207261 -0.283559 11 6 0 2.948127 0.123836 -0.712376 12 1 0 1.135346 -2.363714 0.829739 13 1 0 3.132649 -2.050885 -0.627526 14 1 0 3.840452 0.195812 -1.331793 15 16 0 -2.239579 -0.382646 -0.432941 16 8 0 -2.298119 1.023136 -0.511625 17 8 0 -1.859238 -1.459725 -1.255484 18 1 0 -0.629620 2.204438 1.294996 19 1 0 -0.657970 -1.413785 2.188144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343748 0.000000 3 C 2.484949 1.487066 0.000000 4 C 2.942761 2.487220 1.345559 0.000000 5 H 2.638695 2.186996 3.497700 4.656470 0.000000 6 H 1.080705 2.137972 3.486267 4.023017 2.440199 7 C 2.441367 1.472590 2.526046 3.780150 1.090389 8 C 3.776236 2.524901 1.472804 2.443692 3.923259 9 H 2.704468 2.771602 2.142339 1.080502 4.917954 10 C 4.212610 2.871609 2.467646 3.675673 3.441411 11 C 3.672853 2.467981 2.874894 4.219029 2.130520 12 H 4.653660 3.497406 2.188259 2.642104 5.013260 13 H 5.298853 3.959317 3.469309 4.574267 4.305997 14 H 4.571586 3.469542 3.961880 5.304938 2.494678 15 S 3.807338 3.703644 3.214952 2.912442 5.438868 16 O 3.109058 3.467025 3.530885 3.346255 4.979109 17 O 4.695976 4.234718 3.571064 3.553099 5.757168 18 H 1.082005 2.144142 2.772550 2.704750 3.720672 19 H 4.022139 3.486293 2.137184 1.079729 5.610111 6 7 8 9 10 6 H 0.000000 7 C 2.702753 0.000000 8 C 4.660430 2.832991 0.000000 9 H 3.726065 4.216280 3.453280 0.000000 10 C 4.872945 2.436959 1.346993 4.598977 0.000000 11 C 4.042733 1.346838 2.439443 4.916450 1.458118 12 H 5.609566 3.923038 1.090171 3.722443 2.129967 13 H 5.931122 3.392984 2.133603 5.559806 1.089408 14 H 4.764328 2.134190 3.394490 5.998813 2.184208 15 S 4.608042 4.755937 3.939156 3.027547 4.847888 16 O 3.689260 4.545553 4.568307 3.104267 5.328121 17 O 5.487669 4.976180 3.754303 4.019817 4.507834 18 H 1.800697 3.453955 4.216242 2.098367 4.914103 19 H 5.102522 4.661603 2.702539 1.801867 4.043403 11 12 13 14 15 11 C 0.000000 12 H 3.442703 0.000000 13 H 2.184184 2.492128 0.000000 14 H 1.088624 4.305926 2.458582 0.000000 15 S 5.219856 4.112068 5.628651 6.173275 0.000000 16 O 5.326550 5.005866 6.241496 6.248135 1.409199 17 O 5.090520 3.759373 5.065840 5.935747 1.407599 18 H 4.599861 4.919307 5.996543 5.560229 3.502961 19 H 4.876601 2.442051 4.764734 5.934355 3.230297 16 17 18 19 16 O 0.000000 17 O 2.628791 0.000000 18 H 2.728230 4.630658 0.000000 19 H 3.989665 3.647428 3.726936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001582 0.6824309 0.5909783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8018414380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 0.000045 0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127943761546E-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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-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 0.000123767 0.000053781 -0.000084206 2 6 0.000142387 0.000056484 0.000000354 3 6 0.000059276 0.000051945 -0.000029244 4 6 0.000083395 0.000105495 0.000007600 5 1 0.000020203 -0.000018142 0.000028826 6 1 0.000013281 0.000000255 -0.000001769 7 6 0.000220614 0.000014561 0.000145097 8 6 -0.000030664 0.000023811 -0.000096757 9 1 0.000015760 0.000007292 0.000002832 10 6 0.000019999 0.000010212 -0.000024898 11 6 0.000162563 -0.000033444 0.000131276 12 1 -0.000006778 0.000021773 -0.000022730 13 1 -0.000005739 0.000006136 -0.000005319 14 1 0.000010002 -0.000009230 0.000025576 15 16 -0.000361237 -0.000184107 -0.000051645 16 8 -0.000394181 -0.000153267 0.000112459 17 8 -0.000093527 0.000028160 -0.000112274 18 1 0.000018086 0.000006089 -0.000024289 19 1 0.000002792 0.000012195 -0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394181 RMS 0.000101441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032512842 at pt 287 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.23903 # 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 0.299684 2.215374 0.723709 2 6 0 1.032203 1.116676 0.475105 3 6 0 0.650776 -0.232068 0.971964 4 6 0 -0.380334 -0.433125 1.812597 5 1 0 2.554746 2.214240 -0.647600 6 1 0 0.562122 3.199207 0.361670 7 6 0 2.254375 1.211925 -0.340923 8 6 0 1.453701 -1.372586 0.498914 9 1 0 -0.980381 0.364846 2.225720 10 6 0 2.536755 -1.208019 -0.284839 11 6 0 2.958684 0.123105 -0.704766 12 1 0 1.126524 -2.362456 0.817619 13 1 0 3.130363 -2.053125 -0.631556 14 1 0 3.855101 0.193604 -1.318427 15 16 0 -2.247739 -0.387249 -0.433700 16 8 0 -2.315564 1.018306 -0.506195 17 8 0 -1.863303 -1.459101 -1.260974 18 1 0 -0.627167 2.208685 1.282030 19 1 0 -0.656119 -1.407200 2.187921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343698 0.000000 3 C 2.484928 1.487100 0.000000 4 C 2.943238 2.487173 1.345465 0.000000 5 H 2.639279 2.187064 3.497500 4.655728 0.000000 6 H 1.080682 2.137938 3.486254 4.023338 2.441176 7 C 2.441550 1.472643 2.525928 3.779620 1.090372 8 C 3.775678 2.524807 1.472835 2.443774 3.923278 9 H 2.705375 2.771352 2.142168 1.080502 4.916639 10 C 4.212039 2.871480 2.467580 3.675474 3.441479 11 C 3.672657 2.467916 2.874719 4.218478 2.130558 12 H 4.652850 3.497224 2.188313 2.642522 5.013266 13 H 5.298072 3.959118 3.469275 4.574197 4.306042 14 H 4.571528 3.469521 3.961664 5.304245 2.494775 15 S 3.821336 3.720985 3.225114 2.921499 5.466018 16 O 3.128124 3.490009 3.542253 3.350905 5.016988 17 O 4.703111 4.246475 3.579415 3.563518 5.778306 18 H 1.082044 2.144089 2.772464 2.705843 3.721300 19 H 4.022502 3.486276 2.137163 1.079698 5.609337 6 7 8 9 10 6 H 0.000000 7 C 2.703082 0.000000 8 C 4.659940 2.833037 0.000000 9 H 3.726606 4.215310 3.453300 0.000000 10 C 4.872452 2.437008 1.346981 4.598593 0.000000 11 C 4.042672 1.346834 2.439449 4.915528 1.458168 12 H 5.608791 3.923068 1.090166 3.722898 2.129998 13 H 5.930375 3.392988 2.133610 5.559570 1.089397 14 H 4.764461 2.134201 3.394466 5.997681 2.184235 15 S 4.624997 4.778597 3.942247 3.040453 4.856666 16 O 3.713569 4.577023 4.575365 3.110157 5.343269 17 O 5.496862 4.993610 3.755956 4.032787 4.514022 18 H 1.800723 3.454098 4.215303 2.101202 4.913181 19 H 5.102773 4.661099 2.702829 1.801866 4.043348 11 12 13 14 15 11 C 0.000000 12 H 3.442744 0.000000 13 H 2.184219 2.492221 0.000000 14 H 1.088629 4.305957 2.458623 0.000000 15 S 5.238394 4.105227 5.633672 6.193931 0.000000 16 O 5.353364 5.002999 6.253600 6.278293 1.409057 17 O 5.105321 3.751755 5.068109 5.952720 1.407494 18 H 4.599492 4.917971 5.995320 5.560005 3.508398 19 H 4.876093 2.442961 4.764884 5.933646 3.232097 16 17 18 19 16 O 0.000000 17 O 2.629026 0.000000 18 H 2.732294 4.631150 0.000000 19 H 3.986865 3.654431 3.727748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020709 0.6785782 0.5874540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5606594812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 0.000052 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128446787184E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-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 0.000101417 0.000038149 -0.000100540 2 6 0.000127074 0.000054808 -0.000008272 3 6 0.000052910 0.000044798 -0.000033123 4 6 0.000076545 0.000093241 0.000001226 5 1 0.000017181 -0.000019182 0.000028944 6 1 0.000010581 -0.000000463 -0.000003487 7 6 0.000202987 0.000014799 0.000142956 8 6 -0.000024530 0.000021243 -0.000096699 9 1 0.000014797 0.000005898 0.000001970 10 6 0.000023452 0.000014158 -0.000019197 11 6 0.000157809 -0.000033225 0.000132886 12 1 -0.000005052 0.000022738 -0.000022923 13 1 -0.000004366 0.000006447 -0.000004656 14 1 0.000007810 -0.000009350 0.000027119 15 16 -0.000336110 -0.000164744 -0.000036092 16 8 -0.000351854 -0.000140278 0.000120848 17 8 -0.000092345 0.000035976 -0.000101891 18 1 0.000019059 0.000004056 -0.000027761 19 1 0.000002637 0.000010928 -0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351854 RMS 0.000093983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037948905 at pt 382 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 8.50473 # 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 0.305556 2.218323 0.716538 2 6 0 1.039691 1.119240 0.474764 3 6 0 0.653890 -0.228980 0.969750 4 6 0 -0.375653 -0.427481 1.812763 5 1 0 2.575221 2.215277 -0.631769 6 1 0 0.571529 3.201895 0.356442 7 6 0 2.268155 1.212911 -0.332039 8 6 0 1.451720 -1.371524 0.492892 9 1 0 -0.971987 0.372141 2.228063 10 6 0 2.538587 -1.208655 -0.285906 11 6 0 2.969673 0.122503 -0.696504 12 1 0 1.117760 -2.361259 0.804885 13 1 0 3.128715 -2.055093 -0.635271 14 1 0 3.870501 0.191647 -1.303833 15 16 0 -2.255889 -0.391649 -0.434136 16 8 0 -2.332238 1.013670 -0.499972 17 8 0 -1.867587 -1.458101 -1.266401 18 1 0 -0.626149 2.212207 1.266822 19 1 0 -0.654215 -1.401015 2.187353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343649 0.000000 3 C 2.484903 1.487128 0.000000 4 C 2.943812 2.487124 1.345375 0.000000 5 H 2.639947 2.187136 3.497251 4.654843 0.000000 6 H 1.080660 2.137903 3.486235 4.023729 2.442286 7 C 2.441754 1.472695 2.525778 3.778992 1.090351 8 C 3.775012 2.524679 1.472866 2.443884 3.923297 9 H 2.706513 2.771112 2.142003 1.080501 4.915127 10 C 4.211354 2.871307 2.467492 3.675247 3.441551 11 C 3.672420 2.467830 2.874508 4.217833 2.130607 12 H 4.651887 3.496991 2.188371 2.643028 5.013267 13 H 5.297140 3.958862 3.469227 4.574121 4.306092 14 H 4.571449 3.469485 3.961400 5.303425 2.494895 15 S 3.833667 3.737611 3.234837 2.930039 5.493155 16 O 3.144684 3.511575 3.552636 3.354680 5.054146 17 O 4.708576 4.257535 3.587332 3.573415 5.799570 18 H 1.082092 2.144051 2.772389 2.707166 3.722019 19 H 4.022942 3.486254 2.137139 1.079668 5.608411 6 7 8 9 10 6 H 0.000000 7 C 2.703444 0.000000 8 C 4.659348 2.833087 0.000000 9 H 3.727320 4.214207 3.453338 0.000000 10 C 4.871846 2.437056 1.346971 4.598161 0.000000 11 C 4.042580 1.346830 2.439459 4.914479 1.458221 12 H 5.607865 3.923097 1.090158 3.723433 2.130040 13 H 5.929470 3.392987 2.133619 5.559308 1.089387 14 H 4.764591 2.134216 3.394440 5.996379 2.184265 15 S 4.640352 4.801251 3.945365 3.052717 4.865848 16 O 3.735456 4.607767 4.581841 3.115127 5.358124 17 O 5.504404 5.011157 3.757713 4.045140 4.520836 18 H 1.800752 3.454265 4.214218 2.104621 4.912109 19 H 5.103084 4.660493 2.703152 1.801865 4.043266 11 12 13 14 15 11 C 0.000000 12 H 3.442793 0.000000 13 H 2.184254 2.492334 0.000000 14 H 1.088632 4.305996 2.458670 0.000000 15 S 5.257347 4.098298 5.639279 6.215244 0.000000 16 O 5.379876 4.999528 6.265590 6.308398 1.408930 17 O 5.120759 3.744091 5.071268 5.970655 1.407396 18 H 4.599070 4.916420 5.993897 5.559747 3.511321 19 H 4.875480 2.444009 4.765038 5.932791 3.233634 16 17 18 19 16 O 0.000000 17 O 2.629252 0.000000 18 H 2.732908 4.629205 0.000000 19 H 3.983489 3.661140 3.728744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045917 0.6748126 0.5840049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3351368739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 0.000059 0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128916831780E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-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 0.000081758 0.000022170 -0.000116061 2 6 0.000112624 0.000054853 -0.000016236 3 6 0.000047307 0.000038374 -0.000036566 4 6 0.000070693 0.000082015 -0.000004272 5 1 0.000014269 -0.000020054 0.000029125 6 1 0.000008161 -0.000001137 -0.000005113 7 6 0.000186176 0.000015379 0.000141662 8 6 -0.000018059 0.000018729 -0.000096946 9 1 0.000013894 0.000004701 0.000001206 10 6 0.000026586 0.000017659 -0.000013655 11 6 0.000153601 -0.000032996 0.000134581 12 1 -0.000003350 0.000023551 -0.000023112 13 1 -0.000003058 0.000006606 -0.000004049 14 1 0.000005461 -0.000009472 0.000028760 15 16 -0.000313986 -0.000147365 -0.000022331 16 8 -0.000313624 -0.000127795 0.000128613 17 8 -0.000091712 0.000043138 -0.000092688 18 1 0.000020714 0.000001949 -0.000031301 19 1 0.000002546 0.000009696 -0.000001617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313986 RMS 0.000087732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044312071 at pt 50 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 8.77042 # 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 0.310325 2.220731 0.707893 2 6 0 1.046735 1.121544 0.473914 3 6 0 0.656848 -0.226165 0.967158 4 6 0 -0.371076 -0.422268 1.812563 5 1 0 2.595587 2.216309 -0.615326 6 1 0 0.579590 3.204040 0.349594 7 6 0 2.281902 1.213878 -0.322839 8 6 0 1.449881 -1.370541 0.486612 9 1 0 -0.963750 0.378906 2.230105 10 6 0 2.540843 -1.209162 -0.286738 11 6 0 2.981038 0.122044 -0.687603 12 1 0 1.109154 -2.360139 0.791600 13 1 0 3.127769 -2.056762 -0.638631 14 1 0 3.886571 0.189972 -1.288036 15 16 0 -2.263995 -0.395807 -0.434247 16 8 0 -2.348015 1.009280 -0.492963 17 8 0 -1.872092 -1.456712 -1.271739 18 1 0 -0.626609 2.214919 1.249345 19 1 0 -0.652232 -1.395290 2.186463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343599 0.000000 3 C 2.484874 1.487152 0.000000 4 C 2.944495 2.487071 1.345286 0.000000 5 H 2.640710 2.187213 3.496948 4.653797 0.000000 6 H 1.080638 2.137866 3.486211 4.024196 2.443548 7 C 2.441982 1.472745 2.525592 3.778255 1.090328 8 C 3.774226 2.524514 1.472895 2.444024 3.923315 9 H 2.707899 2.770878 2.141841 1.080501 4.913391 10 C 4.210542 2.871087 2.467382 3.674989 3.441630 11 C 3.672139 2.467722 2.874255 4.217082 2.130667 12 H 4.650754 3.496704 2.188435 2.643633 5.013263 13 H 5.296042 3.958546 3.469163 4.574040 4.306147 14 H 4.571350 3.469432 3.961083 5.302463 2.495039 15 S 3.844201 3.753404 3.244077 2.938026 5.520098 16 O 3.158551 3.531541 3.561948 3.357538 5.090295 17 O 4.712268 4.267816 3.594779 3.582742 5.820835 18 H 1.082151 2.144025 2.772325 2.708739 3.722841 19 H 4.023468 3.486225 2.137112 1.079640 5.607317 6 7 8 9 10 6 H 0.000000 7 C 2.703845 0.000000 8 C 4.658645 2.833141 0.000000 9 H 3.728218 4.212951 3.453396 0.000000 10 C 4.871117 2.437104 1.346964 4.597676 0.000000 11 C 4.042454 1.346828 2.439474 4.913283 1.458277 12 H 5.606773 3.923125 1.090146 3.724056 2.130093 13 H 5.928394 3.392979 2.133631 5.559015 1.089375 14 H 4.764720 2.134233 3.394412 5.994883 2.184298 15 S 4.653954 4.823762 3.948539 3.064243 4.875426 16 O 3.754697 4.637557 4.587714 3.119079 5.372610 17 O 5.510179 5.028730 3.759618 4.056782 4.528300 18 H 1.800786 3.454458 4.212967 2.108672 4.910869 19 H 5.103461 4.659774 2.703514 1.801865 4.043154 11 12 13 14 15 11 C 0.000000 12 H 3.442852 0.000000 13 H 2.184291 2.492469 0.000000 14 H 1.088634 4.306042 2.458724 0.000000 15 S 5.276622 4.091386 5.645500 6.237112 0.000000 16 O 5.405911 4.995508 6.277423 6.338254 1.408821 17 O 5.136784 3.736492 5.075381 5.989494 1.407302 18 H 4.598588 4.914627 5.992251 5.559452 3.511610 19 H 4.874752 2.445212 4.765198 5.931773 3.234945 16 17 18 19 16 O 0.000000 17 O 2.629469 0.000000 18 H 2.729916 4.624712 0.000000 19 H 3.979568 3.667559 3.729940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077225 0.6711516 0.5806517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1265702602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 0.000065 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129359984431E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-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 0.000064800 0.000005903 -0.000130768 2 6 0.000098943 0.000056457 -0.000023562 3 6 0.000042410 0.000032682 -0.000039699 4 6 0.000065595 0.000071748 -0.000009153 5 1 0.000011507 -0.000020687 0.000029296 6 1 0.000006025 -0.000001792 -0.000006665 7 6 0.000170213 0.000016201 0.000141040 8 6 -0.000011348 0.000016315 -0.000097428 9 1 0.000013019 0.000003703 0.000000519 10 6 0.000029446 0.000020641 -0.000008197 11 6 0.000149939 -0.000032557 0.000136380 12 1 -0.000001706 0.000024131 -0.000023258 13 1 -0.000001820 0.000006612 -0.000003479 14 1 0.000003012 -0.000009553 0.000030436 15 16 -0.000294716 -0.000131791 -0.000010106 16 8 -0.000279194 -0.000116011 0.000135925 17 8 -0.000091563 0.000049712 -0.000084616 18 1 0.000022938 -0.000000218 -0.000034813 19 1 0.000002499 0.000008505 -0.000001852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294716 RMS 0.000082643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051133322 at pt 101 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 9.03610 # 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 0.313961 2.222560 0.697792 2 6 0 1.053281 1.123565 0.472545 3 6 0 0.659638 -0.223655 0.964201 4 6 0 -0.366625 -0.417534 1.811995 5 1 0 2.615671 2.217342 -0.598360 6 1 0 0.586243 3.205611 0.341133 7 6 0 2.295509 1.214827 -0.313371 8 6 0 1.448227 -1.369648 0.480122 9 1 0 -0.955734 0.385082 2.231803 10 6 0 2.543538 -1.209531 -0.287311 11 6 0 2.992706 0.121741 -0.678096 12 1 0 1.100813 -2.359114 0.777855 13 1 0 3.127577 -2.058114 -0.641592 14 1 0 3.903203 0.188607 -1.271094 15 16 0 -2.272020 -0.399693 -0.434033 16 8 0 -2.362781 1.005176 -0.485194 17 8 0 -1.876809 -1.454933 -1.276962 18 1 0 -0.628532 2.216759 1.229651 19 1 0 -0.650162 -1.390076 2.185267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343548 0.000000 3 C 2.484840 1.487172 0.000000 4 C 2.945291 2.487015 1.345199 0.000000 5 H 2.641573 2.187293 3.496588 4.652577 0.000000 6 H 1.080617 2.137828 3.486181 4.024745 2.444975 7 C 2.442234 1.472794 2.525369 3.777398 1.090302 8 C 3.773314 2.524312 1.472924 2.444196 3.923333 9 H 2.709546 2.770647 2.141682 1.080500 4.911409 10 C 4.209594 2.870815 2.467247 3.674696 3.441716 11 C 3.671809 2.467588 2.873959 4.216215 2.130740 12 H 4.649439 3.496359 2.188503 2.644344 5.013253 13 H 5.294767 3.958167 3.469083 4.573952 4.306209 14 H 4.571229 3.469363 3.960709 5.301346 2.495210 15 S 3.852860 3.768266 3.252794 2.945419 5.546657 16 O 3.169609 3.549755 3.570125 3.359438 5.125148 17 O 4.714136 4.277248 3.601725 3.591450 5.841959 18 H 1.082220 2.144010 2.772267 2.710575 3.723772 19 H 4.024084 3.486190 2.137082 1.079612 5.606042 6 7 8 9 10 6 H 0.000000 7 C 2.704290 0.000000 8 C 4.657824 2.833201 0.000000 9 H 3.729304 4.211528 3.453475 0.000000 10 C 4.870258 2.437151 1.346958 4.597132 0.000000 11 C 4.042294 1.346827 2.439492 4.911927 1.458338 12 H 5.605504 3.923153 1.090131 3.724776 2.130158 13 H 5.927135 3.392965 2.133645 5.558690 1.089362 14 H 4.764851 2.134254 3.394381 5.993176 2.184333 15 S 4.665701 4.845983 3.951801 3.074925 4.885383 16 O 3.771137 4.666170 4.592974 3.121918 5.386655 17 O 5.514121 5.046223 3.761713 4.067612 4.536419 18 H 1.800825 3.454678 4.211536 2.113388 4.909446 19 H 5.103907 4.658936 2.703918 1.801867 4.043013 11 12 13 14 15 11 C 0.000000 12 H 3.442919 0.000000 13 H 2.184328 2.492630 0.000000 14 H 1.088634 4.306096 2.458785 0.000000 15 S 5.296112 4.084607 5.652353 6.259405 0.000000 16 O 5.431290 4.991015 6.289058 6.367651 1.408727 17 O 5.153321 3.729082 5.080493 6.009143 1.407214 18 H 4.598038 4.912572 5.990363 5.559114 3.509234 19 H 4.873902 2.446581 4.765367 5.930582 3.236050 16 17 18 19 16 O 0.000000 17 O 2.629677 0.000000 18 H 2.723279 4.617643 0.000000 19 H 3.975131 3.673677 3.731344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5114522 0.6676120 0.5774140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9359937996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129781882603E-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-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 0.000050474 -0.000010428 -0.000144591 2 6 0.000085986 0.000059294 -0.000030281 3 6 0.000038148 0.000027715 -0.000042629 4 6 0.000061016 0.000062356 -0.000013659 5 1 0.000008961 -0.000021014 0.000029400 6 1 0.000004180 -0.000002443 -0.000008131 7 6 0.000155182 0.000017136 0.000140827 8 6 -0.000004471 0.000014027 -0.000098016 9 1 0.000012141 0.000002908 -0.000000099 10 6 0.000032098 0.000023054 -0.000002764 11 6 0.000146748 -0.000031727 0.000138227 12 1 -0.000000164 0.000024404 -0.000023322 13 1 -0.000000661 0.000006472 -0.000002921 14 1 0.000000560 -0.000009549 0.000032075 15 16 -0.000278121 -0.000117800 0.000000859 16 8 -0.000248263 -0.000105057 0.000142876 17 8 -0.000091830 0.000055690 -0.000077647 18 1 0.000025539 -0.000002404 -0.000038157 19 1 0.000002476 0.000007366 -0.000002048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278121 RMS 0.000078637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058164490 at pt 101 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 9.30178 # 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 0.316474 2.223787 0.686304 2 6 0 1.059294 1.125291 0.470664 3 6 0 0.662254 -0.221467 0.960899 4 6 0 -0.362328 -0.413313 1.811049 5 1 0 2.635301 2.218378 -0.580992 6 1 0 0.591481 3.206592 0.331122 7 6 0 2.308870 1.215758 -0.303699 8 6 0 1.446801 -1.368855 0.473480 9 1 0 -0.948012 0.390629 2.233104 10 6 0 2.546676 -1.209759 -0.287604 11 6 0 3.004592 0.121602 -0.668035 12 1 0 1.092845 -2.358194 0.763766 13 1 0 3.128180 -2.059135 -0.644108 14 1 0 3.920265 0.187568 -1.253108 15 16 0 -2.279931 -0.403283 -0.433506 16 8 0 -2.376452 1.001392 -0.476712 17 8 0 -1.881728 -1.452772 -1.282050 18 1 0 -0.631839 2.217691 1.207877 19 1 0 -0.648012 -1.385409 2.183771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343494 0.000000 3 C 2.484801 1.487188 0.000000 4 C 2.946205 2.486954 1.345113 0.000000 5 H 2.642541 2.187377 3.496167 4.651176 0.000000 6 H 1.080596 2.137788 3.486147 4.025376 2.446572 7 C 2.442513 1.472842 2.525108 3.776418 1.090273 8 C 3.772269 2.524071 1.472953 2.444402 3.923351 9 H 2.711454 2.770415 2.141524 1.080499 4.909168 10 C 4.208507 2.870493 2.467088 3.674367 3.441809 11 C 3.671429 2.467430 2.873616 4.215227 2.130826 12 H 4.647935 3.495955 2.188577 2.645164 5.013238 13 H 5.293308 3.957723 3.468985 4.573857 4.306278 14 H 4.571084 3.469275 3.960274 5.300068 2.495408 15 S 3.859636 3.782127 3.260962 2.952173 5.572644 16 O 3.177847 3.566122 3.577128 3.360348 5.158449 17 O 4.714191 4.285793 3.608154 3.599488 5.862795 18 H 1.082300 2.144004 2.772214 2.712681 3.724816 19 H 4.024790 3.486149 2.137047 1.079586 5.604581 6 7 8 9 10 6 H 0.000000 7 C 2.704781 0.000000 8 C 4.656883 2.833266 0.000000 9 H 3.730579 4.209927 3.453577 0.000000 10 C 4.869267 2.437200 1.346953 4.596526 0.000000 11 C 4.042101 1.346828 2.439515 4.910403 1.458402 12 H 5.604051 3.923179 1.090111 3.725598 2.130236 13 H 5.925689 3.392944 2.133664 5.558329 1.089349 14 H 4.764986 2.134278 3.394345 5.991246 2.184369 15 S 4.675560 4.867775 3.955185 3.084657 4.895694 16 O 3.784724 4.693413 4.597630 3.123552 5.400198 17 O 5.516227 5.063530 3.764045 4.077531 4.545189 18 H 1.800871 3.454925 4.209917 2.118776 4.907834 19 H 5.104422 4.657974 2.704369 1.801872 4.042842 11 12 13 14 15 11 C 0.000000 12 H 3.442996 0.000000 13 H 2.184367 2.492816 0.000000 14 H 1.088632 4.306157 2.458852 0.000000 15 S 5.315702 4.078081 5.659846 6.281980 0.000000 16 O 5.455847 4.986143 6.300461 6.396385 1.408650 17 O 5.170280 3.721993 5.086632 6.029484 1.407132 18 H 4.597419 4.910244 5.988224 5.558732 3.504261 19 H 4.872924 2.448123 4.765546 5.929211 3.236953 16 17 18 19 16 O 0.000000 17 O 2.629875 0.000000 18 H 2.713097 4.608064 0.000000 19 H 3.970200 3.679471 3.732956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5157562 0.6642070 0.5743072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7639886484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000439 0.000133 -0.000153 Rot= 1.000000 0.000041 0.000078 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130187540623E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-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 0.000038633 -0.000026417 -0.000157362 2 6 0.000073786 0.000062870 -0.000036430 3 6 0.000034481 0.000023426 -0.000045444 4 6 0.000056730 0.000053749 -0.000018000 5 1 0.000006687 -0.000020994 0.000029379 6 1 0.000002613 -0.000003104 -0.000009502 7 6 0.000141188 0.000018042 0.000140727 8 6 0.000002467 0.000011900 -0.000098546 9 1 0.000011233 0.000002308 -0.000000664 10 6 0.000034621 0.000024869 0.000002662 11 6 0.000143938 -0.000030366 0.000140055 12 1 0.000001242 0.000024320 -0.000023267 13 1 0.000000413 0.000006209 -0.000002350 14 1 -0.000001792 -0.000009425 0.000033594 15 16 -0.000263965 -0.000105133 0.000010719 16 8 -0.000220539 -0.000095151 0.000149486 17 8 -0.000092472 0.000061140 -0.000071657 18 1 0.000028282 -0.000004534 -0.000041161 19 1 0.000002455 0.000006290 -0.000002238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263965 RMS 0.000075600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064883447 at pt 101 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 9.56746 # 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 0.317927 2.224416 0.673546 2 6 0 1.064759 1.126720 0.468292 3 6 0 0.664692 -0.219611 0.957276 4 6 0 -0.358222 -0.409621 1.809709 5 1 0 2.654319 2.219423 -0.563357 6 1 0 0.595356 3.206991 0.319676 7 6 0 2.321891 1.216674 -0.293896 8 6 0 1.445643 -1.368167 0.466752 9 1 0 -0.940662 0.395529 2.233944 10 6 0 2.550255 -1.209844 -0.287596 11 6 0 3.016611 0.121633 -0.657488 12 1 0 1.085348 -2.357385 0.749460 13 1 0 3.129599 -2.059821 -0.646135 14 1 0 3.937617 0.186864 -1.234204 15 16 0 -2.287701 -0.406568 -0.432680 16 8 0 -2.388984 0.997942 -0.467579 17 8 0 -1.886834 -1.450248 -1.286986 18 1 0 -0.636393 2.217714 1.184233 19 1 0 -0.645808 -1.381305 2.181966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343437 0.000000 3 C 2.484757 1.487201 0.000000 4 C 2.947234 2.486889 1.345028 0.000000 5 H 2.643611 2.187464 3.495687 4.649593 0.000000 6 H 1.080576 2.137745 3.486107 4.026089 2.448339 7 C 2.442817 1.472889 2.524808 3.775314 1.090240 8 C 3.771094 2.523793 1.472982 2.444641 3.923369 9 H 2.713616 2.770178 2.141365 1.080499 4.906666 10 C 4.207282 2.870121 2.466904 3.674001 3.441911 11 C 3.671000 2.467246 2.873227 4.214118 2.130925 12 H 4.646245 3.495493 2.188656 2.646093 5.013216 13 H 5.291667 3.957216 3.468871 4.573754 4.306353 14 H 4.570917 3.469169 3.959779 5.298626 2.495634 15 S 3.864597 3.794959 3.268571 2.958244 5.597899 16 O 3.183359 3.580611 3.582957 3.360248 5.190000 17 O 4.712516 4.293444 3.614065 3.606810 5.883213 18 H 1.082392 2.144006 2.772163 2.715048 3.725971 19 H 4.025585 3.486103 2.137009 1.079561 5.602935 6 7 8 9 10 6 H 0.000000 7 C 2.705319 0.000000 8 C 4.655823 2.833337 0.000000 9 H 3.732036 4.208148 3.453700 0.000000 10 C 4.868145 2.437249 1.346950 4.595856 0.000000 11 C 4.041876 1.346830 2.439541 4.908708 1.458471 12 H 5.602418 3.923204 1.090087 3.726520 2.130326 13 H 5.924060 3.392917 2.133685 5.557934 1.089335 14 H 4.765125 2.134306 3.394306 5.989090 2.184407 15 S 4.683574 4.889019 3.958725 3.093341 4.906335 16 O 3.795517 4.719147 4.601717 3.123902 5.413205 17 O 5.516566 5.080557 3.766661 4.086452 4.554595 18 H 1.800926 3.455197 4.208110 2.124813 4.906033 19 H 5.105005 4.656890 2.704866 1.801883 4.042642 11 12 13 14 15 11 C 0.000000 12 H 3.443081 0.000000 13 H 2.184408 2.493029 0.000000 14 H 1.088627 4.306225 2.458926 0.000000 15 S 5.335285 4.071929 5.667976 6.304696 0.000000 16 O 5.479456 4.981002 6.311621 6.424285 1.408589 17 O 5.187566 3.715357 5.093807 6.050384 1.407054 18 H 4.596731 4.907642 5.985838 5.558306 3.496867 19 H 4.871820 2.449838 4.765736 5.927661 3.237638 16 17 18 19 16 O 0.000000 17 O 2.630060 0.000000 18 H 2.699612 4.596137 0.000000 19 H 3.964791 3.684906 3.734769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205986 0.6609444 0.5713408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6105477776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130581176649E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-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 0.000029065 -0.000041527 -0.000168847 2 6 0.000062473 0.000066581 -0.000042046 3 6 0.000031380 0.000019733 -0.000048212 4 6 0.000052528 0.000045839 -0.000022351 5 1 0.000004713 -0.000020622 0.000029172 6 1 0.000001317 -0.000003759 -0.000010757 7 6 0.000128323 0.000018784 0.000140433 8 6 0.000009378 0.000009975 -0.000098836 9 1 0.000010277 0.000001873 -0.000001196 10 6 0.000037088 0.000026095 0.000008095 11 6 0.000141408 -0.000028395 0.000141790 12 1 0.000002488 0.000023868 -0.000023068 13 1 0.000001394 0.000005852 -0.000001753 14 1 -0.000003957 -0.000009160 0.000034904 15 16 -0.000251997 -0.000093548 0.000019633 16 8 -0.000195776 -0.000086422 0.000155673 17 8 -0.000093428 0.000066063 -0.000066542 18 1 0.000030898 -0.000006526 -0.000043650 19 1 0.000002428 0.000005298 -0.000002442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251997 RMS 0.000073378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070811976 at pt 101 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 9.83315 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 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 -0.105013 2.022157 0.533176 2 6 0 0.802383 1.003896 0.370076 3 6 0 0.531161 -0.325764 0.897401 4 6 0 -0.648340 -0.611943 1.552379 5 1 0 2.148218 2.181071 -0.880250 6 1 0 -0.040283 2.945097 -0.031053 7 6 0 1.974336 1.182810 -0.477737 8 6 0 1.468964 -1.391471 0.562334 9 1 0 -1.201902 0.136188 2.108518 10 6 0 2.557761 -1.160116 -0.210942 11 6 0 2.819714 0.158427 -0.746027 12 1 0 1.256992 -2.383404 0.960073 13 1 0 3.261679 -1.955883 -0.455300 14 1 0 3.702912 0.290801 -1.367024 15 16 0 -2.019288 -0.269688 -0.262618 16 8 0 -1.709930 1.146706 -0.421130 17 8 0 -1.773510 -1.370034 -1.138172 18 1 0 -0.842647 2.051201 1.328793 19 1 0 -0.876385 -1.619298 1.877935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373618 0.000000 3 C 2.459698 1.455895 0.000000 4 C 2.876189 2.472523 1.379172 0.000000 5 H 2.664597 2.181818 3.472627 4.641050 0.000000 6 H 1.083679 2.153892 3.447768 3.940751 2.468685 7 C 2.459704 1.457488 2.499911 3.771066 1.090310 8 C 3.759138 2.493808 1.458587 2.463905 3.912224 9 H 2.691049 2.791461 2.164188 1.084169 4.933313 10 C 4.215560 2.846381 2.455947 3.699848 3.432089 11 C 3.696469 2.455632 2.858806 4.231257 2.135419 12 H 4.631012 3.468222 2.182805 2.668181 5.001550 13 H 5.304386 3.935692 3.455838 4.596215 4.305203 14 H 4.594416 3.455299 3.945602 5.317072 2.495425 15 S 3.090354 3.159769 2.802423 2.300185 4.873992 16 O 2.062249 2.637824 2.988173 2.848606 4.020698 17 O 4.133310 3.813867 3.247393 3.013266 5.296870 18 H 1.085335 2.173042 2.779103 2.679568 3.720485 19 H 3.957725 3.460209 2.148455 1.082938 5.585572 6 7 8 9 10 6 H 0.000000 7 C 2.713645 0.000000 8 C 4.629877 2.822069 0.000000 9 H 3.717134 4.227602 3.443538 0.000000 10 C 4.861581 2.429171 1.355345 4.603842 0.000000 11 C 4.056637 1.354993 2.436908 4.931766 1.446890 12 H 5.572986 3.911491 1.089522 3.703165 2.135348 13 H 5.924740 3.392514 2.137280 5.556390 1.090163 14 H 4.779291 2.138806 3.397497 6.013360 2.180150 15 S 3.782185 4.255004 3.755908 2.540697 4.663144 16 O 2.484772 3.684877 4.185082 2.770984 4.855800 17 O 4.780183 4.582525 3.661396 3.624422 4.434381 18 H 1.814392 3.457318 4.216990 2.098645 4.924035 19 H 5.017668 4.639785 2.698772 1.800239 4.045691 11 12 13 14 15 11 C 0.000000 12 H 3.437118 0.000000 13 H 2.179486 2.490948 0.000000 14 H 1.087749 4.306887 2.464450 0.000000 15 S 4.881896 4.086169 5.546980 5.854693 0.000000 16 O 4.647572 4.813733 5.860385 5.561129 1.458424 17 O 4.856715 3.822759 5.114945 5.727299 1.427503 18 H 4.615232 4.920382 6.007096 5.570328 3.050180 19 H 4.868945 2.444918 4.762441 5.928591 2.776624 16 17 18 19 16 O 0.000000 17 O 2.617666 0.000000 18 H 2.152329 4.319407 0.000000 19 H 3.692055 3.156559 3.711504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663039 0.8141362 0.6910233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4301598520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= -0.018727 -0.009112 -0.006765 Rot= 0.999990 0.002503 -0.001693 -0.003145 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558131357491E-02 A.U. after 18 cycles NFock= 17 Conv=0.77D-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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002441268 -0.000876464 -0.001300076 2 6 0.000171727 -0.000779447 -0.000284265 3 6 0.000349723 0.000148167 -0.000568075 4 6 -0.001604035 0.000019104 -0.001424485 5 1 -0.000022801 -0.000003873 0.000007227 6 1 -0.000147512 -0.000115693 -0.000115821 7 6 -0.000410442 0.000044481 0.000203407 8 6 -0.000203004 0.000172441 0.000190297 9 1 0.000096904 -0.000091335 0.000040562 10 6 0.000148707 0.000237982 -0.000062396 11 6 0.000026570 -0.000192987 0.000126643 12 1 -0.000002449 0.000008302 0.000004194 13 1 -0.000001635 0.000005296 0.000007471 14 1 -0.000003034 0.000014544 0.000013921 15 16 0.001209414 -0.000241765 0.001954979 16 8 0.002421711 0.001291143 0.001144098 17 8 0.000261700 0.000303120 0.000127636 18 1 0.000191311 0.000063341 0.000010219 19 1 -0.000041587 -0.000006359 -0.000075537 ------------------------------------------------------------------- Cartesian Forces: Max 0.002441268 RMS 0.000714987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003959 at pt 36 Maximum DWI gradient std dev = 0.079973116 at pt 39 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 0.26575 # 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 -0.123031 2.013004 0.521410 2 6 0 0.801586 0.999487 0.367913 3 6 0 0.531987 -0.325178 0.893833 4 6 0 -0.660053 -0.611710 1.538963 5 1 0 2.146003 2.180782 -0.878895 6 1 0 -0.060863 2.932477 -0.049516 7 6 0 1.971872 1.182622 -0.476455 8 6 0 1.468200 -1.390190 0.563360 9 1 0 -1.198151 0.133990 2.113719 10 6 0 2.558413 -1.158757 -0.210996 11 6 0 2.819682 0.157798 -0.745037 12 1 0 1.256743 -2.382268 0.960746 13 1 0 3.261509 -1.955573 -0.454534 14 1 0 3.702760 0.292457 -1.365592 15 16 0 -2.015189 -0.269527 -0.256216 16 8 0 -1.694305 1.153340 -0.413250 17 8 0 -1.771779 -1.368143 -1.137436 18 1 0 -0.837618 2.053176 1.338095 19 1 0 -0.882568 -1.619669 1.867313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380468 0.000000 3 C 2.456592 1.450522 0.000000 4 C 2.865821 2.470567 1.385371 0.000000 5 H 2.671613 2.181157 3.468061 4.638749 0.000000 6 H 1.084090 2.157432 3.442920 3.929828 2.474504 7 C 2.464525 1.454670 2.494878 3.769425 1.090231 8 C 3.757061 2.488601 1.456007 2.467244 3.910417 9 H 2.687383 2.792109 2.166180 1.084418 4.932389 10 C 4.217419 2.842463 2.453956 3.704070 3.430553 11 C 3.702058 2.453530 2.855294 4.232889 2.136405 12 H 4.627657 3.463364 2.182056 2.672699 4.999649 13 H 5.306334 3.931924 3.453486 4.599853 4.305098 14 H 4.599754 3.452788 3.942116 5.318655 2.495224 15 S 3.065113 3.151849 2.795321 2.275115 4.869010 16 O 2.020277 2.619801 2.975040 2.827757 4.002553 17 O 4.111240 3.807093 3.243635 2.995202 5.292516 18 H 1.085920 2.176810 2.780244 2.678338 3.719317 19 H 3.947742 3.456090 2.150428 1.083194 5.581876 6 7 8 9 10 6 H 0.000000 7 C 2.715931 0.000000 8 C 4.625916 2.820330 0.000000 9 H 3.715446 4.225835 3.440373 0.000000 10 C 4.860543 2.428282 1.357112 4.602963 0.000000 11 C 4.059572 1.356901 2.436119 4.931129 1.444569 12 H 5.568054 3.909655 1.089426 3.699650 2.136423 13 H 5.924122 3.392921 2.138159 5.554347 1.090216 14 H 4.781906 2.139844 3.397855 6.012458 2.179139 15 S 3.756986 4.248987 3.749879 2.539089 4.659464 16 O 2.442491 3.666839 4.174296 2.769624 4.844823 17 O 4.754590 4.578015 3.659325 3.627046 4.433136 18 H 1.817136 3.455964 4.215896 2.101155 4.924350 19 H 5.007142 4.636153 2.697974 1.798785 4.046252 11 12 13 14 15 11 C 0.000000 12 H 3.435755 0.000000 13 H 2.178518 2.490818 0.000000 14 H 1.087681 4.306856 2.465435 0.000000 15 S 4.878271 4.080467 5.543070 5.851622 0.000000 16 O 4.634357 4.805942 5.850397 5.547647 1.467029 17 O 4.854275 3.821357 5.113260 5.725402 1.429249 18 H 4.616030 4.919543 6.007198 5.570017 3.053433 19 H 4.867281 2.445419 4.762056 5.927322 2.759545 16 17 18 19 16 O 0.000000 17 O 2.624561 0.000000 18 H 2.147284 4.325082 0.000000 19 H 3.680960 3.143641 3.711049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745643 0.8172473 0.6929153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7634918961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= -0.000218 -0.000117 -0.000107 Rot= 1.000000 0.000020 0.000001 -0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620803009195E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005671206 -0.002430379 -0.003264025 2 6 0.000144629 -0.001579190 -0.000677670 3 6 0.000608153 0.000241536 -0.001203123 4 6 -0.003652700 0.000090427 -0.003628733 5 1 -0.000051507 -0.000007573 0.000027786 6 1 -0.000436906 -0.000272613 -0.000375518 7 6 -0.000833277 0.000043249 0.000471790 8 6 -0.000361153 0.000409606 0.000396602 9 1 0.000171308 -0.000134909 0.000110337 10 6 0.000292702 0.000486223 -0.000112309 11 6 0.000045834 -0.000359524 0.000293659 12 1 -0.000006021 0.000023810 0.000013409 13 1 -0.000007057 0.000008626 0.000014707 14 1 -0.000005662 0.000036364 0.000029752 15 16 0.002936584 -0.000330183 0.004761871 16 8 0.005995084 0.003011803 0.002965790 17 8 0.000645863 0.000669345 0.000282805 18 1 0.000306992 0.000101521 0.000107197 19 1 -0.000121662 -0.000008139 -0.000214328 ------------------------------------------------------------------- Cartesian Forces: Max 0.005995084 RMS 0.001721017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004414 at pt 68 Maximum DWI gradient std dev = 0.039400137 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.53144 # 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 -0.141660 2.003943 0.509709 2 6 0 0.801373 0.994768 0.365757 3 6 0 0.533427 -0.324469 0.890115 4 6 0 -0.671857 -0.611302 1.526014 5 1 0 2.143962 2.180439 -0.877593 6 1 0 -0.079570 2.920902 -0.066220 7 6 0 1.969446 1.182539 -0.474922 8 6 0 1.467350 -1.388816 0.564519 9 1 0 -1.193170 0.131510 2.120098 10 6 0 2.559211 -1.157298 -0.211236 11 6 0 2.819754 0.156866 -0.744066 12 1 0 1.256427 -2.381151 0.961260 13 1 0 3.261170 -1.955414 -0.454020 14 1 0 3.702475 0.293969 -1.364491 15 16 0 -2.011449 -0.269765 -0.250081 16 8 0 -1.678809 1.160991 -0.405403 17 8 0 -1.770092 -1.366655 -1.136834 18 1 0 -0.830873 2.056540 1.348024 19 1 0 -0.887574 -1.619780 1.858233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388693 0.000000 3 C 2.453967 1.444692 0.000000 4 C 2.855432 2.469021 1.392606 0.000000 5 H 2.679519 2.180431 3.463117 4.636807 0.000000 6 H 1.084602 2.161633 3.438426 3.919500 2.480062 7 C 2.470015 1.451342 2.489287 3.768036 1.090140 8 C 3.755361 2.482842 1.452949 2.470872 3.908589 9 H 2.684219 2.793050 2.168389 1.084653 4.931603 10 C 4.219942 2.838010 2.451608 3.708902 3.428841 11 C 3.708587 2.451050 2.851232 4.234937 2.137609 12 H 4.624673 3.458111 2.181223 2.677610 4.997720 13 H 5.308911 3.927621 3.450690 4.603898 4.304979 14 H 4.605868 3.449822 3.938094 5.320651 2.494956 15 S 3.040254 3.144880 2.789163 2.250704 4.864639 16 O 1.977581 2.602618 2.962929 2.808086 3.984447 17 O 4.089477 3.800859 3.240505 2.977824 5.288562 18 H 1.086532 2.180926 2.782121 2.678498 3.717306 19 H 3.937801 3.451940 2.152748 1.083481 5.578227 6 7 8 9 10 6 H 0.000000 7 C 2.717980 0.000000 8 C 4.622171 2.818581 0.000000 9 H 3.714942 4.223853 3.436508 0.000000 10 C 4.859621 2.427383 1.359248 4.601794 0.000000 11 C 4.062690 1.359215 2.435266 4.930277 1.441810 12 H 5.563486 3.907800 1.089322 3.695524 2.137711 13 H 5.923630 3.393484 2.139215 5.551799 1.090265 14 H 4.784366 2.141093 3.398327 6.011331 2.177895 15 S 3.734477 4.243497 3.744048 2.539360 4.656196 16 O 2.402061 3.648982 4.164203 2.770168 4.834561 17 O 4.731514 4.573911 3.657339 3.631107 4.432091 18 H 1.819797 3.453809 4.214996 2.105492 4.924705 19 H 4.997417 4.632404 2.696796 1.796936 4.046841 11 12 13 14 15 11 C 0.000000 12 H 3.434189 0.000000 13 H 2.177315 2.490635 0.000000 14 H 1.087622 4.306801 2.466461 0.000000 15 S 4.875095 4.074839 5.539270 5.848815 0.000000 16 O 4.621691 4.798975 5.841039 5.534420 1.477105 17 O 4.852016 3.819819 5.111406 5.723503 1.430996 18 H 4.616565 4.919300 6.007325 5.569169 3.059313 19 H 4.865460 2.445606 4.761432 5.925954 2.744198 16 17 18 19 16 O 0.000000 17 O 2.632930 0.000000 18 H 2.143714 4.333003 0.000000 19 H 3.671892 3.132625 3.711988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822817 0.8201759 0.6946450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0708177706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= -0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000009 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.747224659227E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010244638 -0.004585912 -0.005983197 2 6 0.000249541 -0.002684871 -0.001201094 3 6 0.001083432 0.000372349 -0.002078865 4 6 -0.006385120 0.000266392 -0.006517273 5 1 -0.000086893 -0.000015553 0.000053921 6 1 -0.000760766 -0.000468911 -0.000662627 7 6 -0.001370470 0.000058681 0.000920959 8 6 -0.000579460 0.000761246 0.000706162 9 1 0.000293831 -0.000189631 0.000243785 10 6 0.000529669 0.000843553 -0.000226055 11 6 0.000097978 -0.000666364 0.000513064 12 1 -0.000014257 0.000045136 0.000019136 13 1 -0.000019604 0.000007913 0.000017348 14 1 -0.000013966 0.000062353 0.000040459 15 16 0.004959014 -0.000782293 0.008368731 16 8 0.010812211 0.005823720 0.005448532 17 8 0.001158440 0.000964200 0.000422694 18 1 0.000488281 0.000189695 0.000279213 19 1 -0.000197222 -0.000001702 -0.000364892 ------------------------------------------------------------------- Cartesian Forces: Max 0.010812211 RMS 0.003093594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004744 at pt 68 Maximum DWI gradient std dev = 0.017356271 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 0.79718 # 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 -0.160813 1.994985 0.498068 2 6 0 0.801674 0.989869 0.363556 3 6 0 0.535366 -0.323765 0.886292 4 6 0 -0.683652 -0.610768 1.513564 5 1 0 2.142084 2.180064 -0.876361 6 1 0 -0.096467 2.910399 -0.081205 7 6 0 1.967057 1.182576 -0.473165 8 6 0 1.466414 -1.387383 0.565794 9 1 0 -1.187321 0.128787 2.127119 10 6 0 2.560156 -1.155754 -0.211634 11 6 0 2.819919 0.155662 -0.743105 12 1 0 1.256075 -2.380094 0.961616 13 1 0 3.260690 -1.955384 -0.453719 14 1 0 3.702072 0.295356 -1.363691 15 16 0 -2.008038 -0.270357 -0.244187 16 8 0 -1.663442 1.169532 -0.397597 17 8 0 -1.768439 -1.365490 -1.136326 18 1 0 -0.822715 2.061020 1.358052 19 1 0 -0.891711 -1.619709 1.850328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398117 0.000000 3 C 2.451935 1.438682 0.000000 4 C 2.845090 2.467944 1.400659 0.000000 5 H 2.688242 2.179600 3.457983 4.635220 0.000000 6 H 1.085210 2.166312 3.434397 3.909820 2.485311 7 C 2.476112 1.447534 2.483329 3.766886 1.090038 8 C 3.754047 2.476713 1.449432 2.474709 3.906791 9 H 2.681459 2.794229 2.170739 1.084930 4.930879 10 C 4.223092 2.833161 2.448963 3.714244 3.427000 11 C 3.715963 2.448247 2.846747 4.237332 2.139023 12 H 4.622096 3.452653 2.180272 2.682854 4.995820 13 H 5.312061 3.922909 3.447492 4.608257 4.304861 14 H 4.612674 3.446453 3.933670 5.322991 2.494629 15 S 3.015785 3.138790 2.783836 2.227009 4.860835 16 O 1.934291 2.586200 2.951791 2.789623 3.966411 17 O 4.067984 3.795107 3.237853 2.961129 5.284952 18 H 1.087220 2.185183 2.784626 2.679920 3.714405 19 H 3.927955 3.447889 2.155315 1.083817 5.574676 6 7 8 9 10 6 H 0.000000 7 C 2.719768 0.000000 8 C 4.618673 2.816872 0.000000 9 H 3.715377 4.221617 3.432028 0.000000 10 C 4.858833 2.426510 1.361733 4.600369 0.000000 11 C 4.065955 1.361908 2.434375 4.929187 1.438663 12 H 5.559332 3.905984 1.089217 3.690944 2.139194 13 H 5.923269 3.394209 2.140434 5.548810 1.090303 14 H 4.786661 2.142539 3.398925 6.009964 2.176449 15 S 3.714549 4.238493 3.738400 2.540864 4.653319 16 O 2.363500 3.631308 4.154749 2.772010 4.824968 17 O 4.710838 4.570158 3.655402 3.636019 4.431227 18 H 1.822180 3.450774 4.214174 2.111380 4.924973 19 H 4.988498 4.628603 2.695321 1.794780 4.047509 11 12 13 14 15 11 C 0.000000 12 H 3.432455 0.000000 13 H 2.175900 2.490389 0.000000 14 H 1.087582 4.306738 2.467529 0.000000 15 S 4.872328 4.069323 5.535586 5.846253 0.000000 16 O 4.609537 4.792796 5.832266 5.521437 1.488477 17 O 4.849902 3.818176 5.109410 5.721590 1.432701 18 H 4.616712 4.919555 6.007346 5.567688 3.067162 19 H 4.863542 2.445604 4.760645 5.924545 2.730188 16 17 18 19 16 O 0.000000 17 O 2.642552 0.000000 18 H 2.140999 4.342497 0.000000 19 H 3.664506 3.123040 3.714143 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894806 0.8229356 0.6962197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3555069217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= -0.000107 -0.000074 -0.000028 Rot= 1.000000 0.000013 -0.000016 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.956319888030E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.70D-09 Max=9.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016081940 -0.007247918 -0.009359768 2 6 0.000523182 -0.004039154 -0.001895591 3 6 0.001805334 0.000462386 -0.003174691 4 6 -0.009707528 0.000508568 -0.009899994 5 1 -0.000126689 -0.000026883 0.000081606 6 1 -0.001092575 -0.000677582 -0.000951097 7 6 -0.002009399 0.000127605 0.001551373 8 6 -0.000869824 0.001203407 0.001130782 9 1 0.000466151 -0.000262297 0.000430726 10 6 0.000879397 0.001315977 -0.000412147 11 6 0.000191422 -0.001138792 0.000788518 12 1 -0.000024709 0.000068316 0.000020315 13 1 -0.000039514 0.000002828 0.000014660 14 1 -0.000029030 0.000091238 0.000043754 15 16 0.007106907 -0.001743697 0.012624710 16 8 0.016732064 0.009842380 0.008481028 17 8 0.001789252 0.001165169 0.000542817 18 1 0.000751258 0.000340650 0.000497733 19 1 -0.000263760 0.000007799 -0.000514734 ------------------------------------------------------------------- Cartesian Forces: Max 0.016732064 RMS 0.004794845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003857 at pt 69 Maximum DWI gradient std dev = 0.009300635 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 1.06295 # 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 -0.180364 1.986075 0.486467 2 6 0 0.802332 0.984969 0.361250 3 6 0 0.537624 -0.323207 0.882436 4 6 0 -0.695328 -0.610164 1.501574 5 1 0 2.140334 2.179676 -0.875218 6 1 0 -0.111790 2.900849 -0.094671 7 6 0 1.964704 1.182733 -0.471233 8 6 0 1.465411 -1.385926 0.567169 9 1 0 -1.180941 0.125837 2.134331 10 6 0 2.561230 -1.154150 -0.212145 11 6 0 2.820159 0.154249 -0.742143 12 1 0 1.255728 -2.379125 0.961843 13 1 0 3.260100 -1.955456 -0.453581 14 1 0 3.701568 0.296653 -1.363146 15 16 0 -2.004906 -0.271244 -0.238479 16 8 0 -1.648167 1.178843 -0.389840 17 8 0 -1.766800 -1.364565 -1.135885 18 1 0 -0.813404 2.066377 1.367716 19 1 0 -0.895272 -1.619555 1.843217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408397 0.000000 3 C 2.450527 1.432840 0.000000 4 C 2.834799 2.467342 1.409201 0.000000 5 H 2.697648 2.178629 3.452890 4.633932 0.000000 6 H 1.085926 2.171193 3.430891 3.900734 2.490263 7 C 2.482713 1.443345 2.477263 3.765928 1.089929 8 C 3.753062 2.470469 1.445529 2.478652 3.905063 9 H 2.679010 2.795584 2.173096 1.085310 4.930162 10 C 4.226749 2.828133 2.446131 3.719936 3.425086 11 C 3.724004 2.445240 2.842039 4.239958 2.140613 12 H 4.619882 3.447232 2.179169 2.688336 4.993995 13 H 5.315651 3.917993 3.443988 4.612793 4.304761 14 H 4.620022 3.442802 3.929046 5.325564 2.494253 15 S 2.991653 3.133421 2.779138 2.204006 4.857515 16 O 1.890498 2.570344 2.941517 2.772344 3.948417 17 O 4.046676 3.789744 3.235492 2.945057 5.281599 18 H 1.088020 2.189296 2.787631 2.682486 3.710547 19 H 3.918218 3.444072 2.157964 1.084236 5.571261 6 7 8 9 10 6 H 0.000000 7 C 2.721314 0.000000 8 C 4.615413 2.815240 0.000000 9 H 3.716479 4.219131 3.427040 0.000000 10 C 4.858174 2.425694 1.364503 4.598713 0.000000 11 C 4.069319 1.364908 2.433470 4.927850 1.435218 12 H 5.555578 3.904252 1.089118 3.686043 2.140828 13 H 5.923019 3.395083 2.141776 5.545441 1.090322 14 H 4.788796 2.144142 3.399644 6.008362 2.174857 15 S 3.696855 4.233913 3.732919 2.542994 4.650786 16 O 2.326560 3.613790 4.145874 2.774628 4.815958 17 O 4.692221 4.566685 3.653497 3.641269 4.430509 18 H 1.824056 3.446802 4.213344 2.118602 4.925029 19 H 4.980291 4.624820 2.693642 1.792414 4.048274 11 12 13 14 15 11 C 0.000000 12 H 3.430597 0.000000 13 H 2.174321 2.490066 0.000000 14 H 1.087568 4.306680 2.468642 0.000000 15 S 4.869904 4.063947 5.532009 5.843905 0.000000 16 O 4.597809 4.787357 5.824000 5.508652 1.500974 17 O 4.847888 3.816473 5.107291 5.719645 1.434358 18 H 4.616331 4.920216 6.007137 5.565474 3.076363 19 H 4.861574 2.445520 4.759751 5.923137 2.717111 16 17 18 19 16 O 0.000000 17 O 2.653221 0.000000 18 H 2.138585 4.352969 0.000000 19 H 3.658473 3.114423 3.717378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962119 0.8255550 0.6976579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6224825427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126198469303E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.53D-07 Max=7.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-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 -0.022636369 -0.010210656 -0.013101545 2 6 0.000881520 -0.005403545 -0.002767913 3 6 0.002627086 0.000382319 -0.004356511 4 6 -0.013237956 0.000761514 -0.013430572 5 1 -0.000166653 -0.000038753 0.000107088 6 1 -0.001399127 -0.000873165 -0.001210141 7 6 -0.002684102 0.000266498 0.002298732 8 6 -0.001200946 0.001670219 0.001635810 9 1 0.000657605 -0.000350276 0.000622354 10 6 0.001318975 0.001849490 -0.000638487 11 6 0.000317596 -0.001718796 0.001104948 12 1 -0.000032755 0.000088289 0.000017585 13 1 -0.000064177 -0.000006293 0.000007643 14 1 -0.000049854 0.000121492 0.000039777 15 16 0.009191350 -0.003125723 0.017190589 16 8 0.023239092 0.014727206 0.011782836 17 8 0.002498111 0.001309339 0.000658885 18 1 0.001069972 0.000535711 0.000705063 19 1 -0.000329369 0.000015131 -0.000666142 ------------------------------------------------------------------- Cartesian Forces: Max 0.023239092 RMS 0.006674264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001558 at pt 71 Maximum DWI gradient std dev = 0.005938344 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 1.32872 # 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 -0.200179 1.977110 0.474859 2 6 0 0.803146 0.980255 0.358783 3 6 0 0.539980 -0.322924 0.878616 4 6 0 -0.706790 -0.609538 1.489942 5 1 0 2.138682 2.179296 -0.874157 6 1 0 -0.125844 2.892056 -0.106881 7 6 0 1.962403 1.182998 -0.469179 8 6 0 1.464378 -1.384482 0.568616 9 1 0 -1.174381 0.122690 2.141289 10 6 0 2.562408 -1.152523 -0.212715 11 6 0 2.820450 0.152708 -0.741168 12 1 0 1.255429 -2.378260 0.961978 13 1 0 3.259431 -1.955604 -0.453557 14 1 0 3.700983 0.297898 -1.362796 15 16 0 -2.001982 -0.272353 -0.232881 16 8 0 -1.632932 1.188781 -0.382119 17 8 0 -1.765152 -1.363785 -1.135479 18 1 0 -0.803252 2.072338 1.376581 19 1 0 -0.898572 -1.619404 1.836493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419104 0.000000 3 C 2.449696 1.427501 0.000000 4 C 2.824499 2.467159 1.417851 0.000000 5 H 2.707581 2.177498 3.448067 4.632847 0.000000 6 H 1.086772 2.175971 3.427918 3.892108 2.494959 7 C 2.489696 1.438924 2.471364 3.765094 1.089813 8 C 3.752312 2.464395 1.441360 2.482610 3.903434 9 H 2.676738 2.797027 2.175304 1.085842 4.929394 10 C 4.230750 2.823181 2.443246 3.725792 3.423166 11 C 3.732475 2.442180 2.837335 4.242675 2.142325 12 H 4.617935 3.442096 2.177894 2.693960 4.992278 13 H 5.319502 3.913119 3.440312 4.617358 4.304693 14 H 4.627720 3.439026 3.924447 5.328228 2.493834 15 S 2.967739 3.128552 2.774807 2.181589 4.854577 16 O 1.846254 2.554779 2.931936 2.756139 3.930431 17 O 4.025407 3.784640 3.233204 2.929480 5.278412 18 H 1.088976 2.192960 2.790971 2.686004 3.705704 19 H 3.908543 3.440596 2.160514 1.084761 5.568003 6 7 8 9 10 6 H 0.000000 7 C 2.722667 0.000000 8 C 4.612362 2.813717 0.000000 9 H 3.717940 4.216422 3.421684 0.000000 10 C 4.857624 2.424961 1.367462 4.596857 0.000000 11 C 4.072714 1.368108 2.432574 4.926270 1.431598 12 H 5.552170 3.902637 1.089030 3.680965 2.142552 13 H 5.922844 3.396079 2.143183 5.541771 1.090315 14 H 4.790781 2.145835 3.400464 6.006536 2.173191 15 S 3.680931 4.229685 3.727584 2.545125 4.648523 16 O 2.290898 3.596393 4.137500 2.777482 4.807419 17 O 4.675203 4.563412 3.651607 3.646344 4.429887 18 H 1.825234 3.441890 4.212430 2.126885 4.924759 19 H 4.972633 4.621121 2.691883 1.789934 4.049149 11 12 13 14 15 11 C 0.000000 12 H 3.428672 0.000000 13 H 2.172649 2.489659 0.000000 14 H 1.087584 4.306637 2.469809 0.000000 15 S 4.867739 4.058725 5.528517 5.841721 0.000000 16 O 4.586390 4.782572 5.816139 5.496002 1.514392 17 O 4.845924 3.814760 5.105067 5.717647 1.435965 18 H 4.615307 4.921166 6.006590 5.562459 3.086243 19 H 4.859613 2.445476 4.758818 5.921773 2.704509 16 17 18 19 16 O 0.000000 17 O 2.664700 0.000000 18 H 2.135900 4.363787 0.000000 19 H 3.653413 3.106271 3.721500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025738 0.8280743 0.6989875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8784531508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= -0.000040 -0.000048 -0.000010 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166732350743E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-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 -0.029000509 -0.013198776 -0.016770515 2 6 0.001127087 -0.006459860 -0.003767759 3 6 0.003281989 0.000034652 -0.005429478 4 6 -0.016440463 0.000967436 -0.016715071 5 1 -0.000201611 -0.000047442 0.000127966 6 1 -0.001648663 -0.001034805 -0.001414091 7 6 -0.003285686 0.000461274 0.003045328 8 6 -0.001500370 0.002070069 0.002145637 9 1 0.000823330 -0.000443721 0.000759327 10 6 0.001782772 0.002345946 -0.000840079 11 6 0.000452114 -0.002277243 0.001433009 12 1 -0.000033340 0.000100397 0.000013441 13 1 -0.000088811 -0.000017896 -0.000001135 14 1 -0.000073600 0.000151339 0.000031330 15 16 0.011050475 -0.004657326 0.021635914 16 8 0.029544362 0.019792133 0.014946998 17 8 0.003225121 0.001463423 0.000788552 18 1 0.001390459 0.000734655 0.000834527 19 1 -0.000404656 0.000015745 -0.000823901 ------------------------------------------------------------------- Cartesian Forces: Max 0.029544362 RMS 0.008498978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003316 at pt 27 Maximum DWI gradient std dev = 0.004621638 at pt 12 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 1.59451 # 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 -0.220128 1.967982 0.463197 2 6 0 0.803913 0.975870 0.356114 3 6 0 0.542230 -0.322996 0.874881 4 6 0 -0.717973 -0.608925 1.478540 5 1 0 2.137104 2.178947 -0.873157 6 1 0 -0.138902 2.883826 -0.118100 7 6 0 1.960175 1.183356 -0.467053 8 6 0 1.463359 -1.383087 0.570109 9 1 0 -1.167947 0.119375 2.147628 10 6 0 2.563660 -1.150907 -0.213291 11 6 0 2.820773 0.151123 -0.740167 12 1 0 1.255219 -2.377507 0.962063 13 1 0 3.258715 -1.955809 -0.453602 14 1 0 3.700332 0.299131 -1.362580 15 16 0 -1.999191 -0.273615 -0.227307 16 8 0 -1.617694 1.199205 -0.374423 17 8 0 -1.763469 -1.363056 -1.135078 18 1 0 -0.792581 2.078631 1.384299 19 1 0 -0.901889 -1.619317 1.829792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429830 0.000000 3 C 2.449337 1.422902 0.000000 4 C 2.814111 2.467297 1.426279 0.000000 5 H 2.717883 2.176212 3.443686 4.631865 0.000000 6 H 1.087784 2.180385 3.425443 3.883799 2.499434 7 C 2.496943 1.434432 2.465856 3.764317 1.089691 8 C 3.751696 2.458728 1.437066 2.486520 3.901928 9 H 2.674513 2.798453 2.177219 1.086544 4.928523 10 C 4.234924 2.818530 2.440437 3.731642 3.421301 11 C 3.741141 2.439213 2.832829 4.245357 2.144099 12 H 4.616145 3.437439 2.176458 2.699652 4.990694 13 H 5.323439 3.908508 3.436603 4.621831 4.304677 14 H 4.635572 3.435277 3.920061 5.330849 2.493377 15 S 2.943912 3.123937 2.770573 2.159598 4.851919 16 O 1.801615 2.539241 2.922863 2.740858 3.912434 17 O 4.004023 3.779640 3.230775 2.914236 5.275306 18 H 1.090126 2.195914 2.794466 2.690243 3.699895 19 H 3.898859 3.437512 2.162819 1.085401 5.564910 6 7 8 9 10 6 H 0.000000 7 C 2.723875 0.000000 8 C 4.609493 2.812323 0.000000 9 H 3.719496 4.213521 3.416099 0.000000 10 C 4.857158 2.424329 1.370506 4.594829 0.000000 11 C 4.076066 1.371395 2.431707 4.924455 1.427931 12 H 5.549050 3.901164 1.088954 3.675829 2.144300 13 H 5.922705 3.397167 2.144598 5.537881 1.090283 14 H 4.792609 2.147549 3.401352 6.004500 2.171520 15 S 3.666338 4.225733 3.722371 2.546709 4.646444 16 O 2.256208 3.579103 4.129559 2.780116 4.799241 17 O 4.659343 4.560263 3.649724 3.650809 4.429306 18 H 1.825606 3.436086 4.211373 2.135944 4.924080 19 H 4.965354 4.617563 2.690168 1.787417 4.050140 11 12 13 14 15 11 C 0.000000 12 H 3.426735 0.000000 13 H 2.170962 2.489163 0.000000 14 H 1.087625 4.306615 2.471036 0.000000 15 S 4.865745 4.053658 5.525085 5.839644 0.000000 16 O 4.575176 4.778357 5.808593 5.483429 1.528523 17 O 4.843962 3.813082 5.102755 5.715571 1.437530 18 H 4.613563 4.922290 6.005630 5.558618 3.096166 19 H 4.857711 2.445593 4.757914 5.920483 2.691959 16 17 18 19 16 O 0.000000 17 O 2.676757 0.000000 18 H 2.132441 4.374368 0.000000 19 H 3.648974 3.098136 3.726290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086842 0.8305350 0.7002381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1303174054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000023 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216245193768E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.51D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-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 -0.034255467 -0.015910599 -0.019926985 2 6 0.001072194 -0.007000388 -0.004802855 3 6 0.003543157 -0.000574452 -0.006246956 4 6 -0.018876053 0.001081485 -0.019446841 5 1 -0.000227324 -0.000049981 0.000144062 6 1 -0.001816565 -0.001149213 -0.001547896 7 6 -0.003717899 0.000677513 0.003672012 8 6 -0.001694140 0.002324113 0.002579744 9 1 0.000925732 -0.000530648 0.000801973 10 6 0.002194956 0.002713618 -0.000952607 11 6 0.000567670 -0.002680565 0.001742505 12 1 -0.000023226 0.000102287 0.000011254 13 1 -0.000108269 -0.000029604 -0.000008504 14 1 -0.000096558 0.000179135 0.000022764 15 16 0.012593536 -0.006032397 0.025589502 16 8 0.034847246 0.024281333 0.017566247 17 8 0.003911973 0.001696061 0.000946985 18 1 0.001654481 0.000895202 0.000843452 19 1 -0.000495443 0.000007099 -0.000987855 ------------------------------------------------------------------- Cartesian Forces: Max 0.034847246 RMS 0.010040762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005455 at pt 28 Maximum DWI gradient std dev = 0.003862085 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.86031 # 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 -0.240080 1.958620 0.451447 2 6 0 0.804461 0.971881 0.353209 3 6 0 0.544219 -0.323456 0.871238 4 6 0 -0.728862 -0.608354 1.467231 5 1 0 2.135586 2.178648 -0.872187 6 1 0 -0.151144 2.876019 -0.128548 7 6 0 1.958035 1.183790 -0.464891 8 6 0 1.462390 -1.381771 0.571628 9 1 0 -1.161868 0.115907 2.153092 10 6 0 2.564963 -1.149333 -0.213828 11 6 0 2.821111 0.149568 -0.739128 12 1 0 1.255139 -2.376872 0.962139 13 1 0 3.257984 -1.956053 -0.453678 14 1 0 3.699630 0.300383 -1.362441 15 16 0 -1.996459 -0.274974 -0.221672 16 8 0 -1.602444 1.209989 -0.366754 17 8 0 -1.761725 -1.362295 -1.134652 18 1 0 -0.781680 2.085021 1.390623 19 1 0 -0.905445 -1.619338 1.822831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440268 0.000000 3 C 2.449331 1.419147 0.000000 4 C 2.803583 2.467643 1.434263 0.000000 5 H 2.728408 2.174805 3.439841 4.630909 0.000000 6 H 1.089001 2.184265 3.423411 3.875709 2.503689 7 C 2.504346 1.430009 2.460875 3.763547 1.089568 8 C 3.751142 2.453621 1.432772 2.490355 3.900561 9 H 2.672243 2.799771 2.178743 1.087407 4.927516 10 C 4.239131 2.814329 2.437796 3.737365 3.419541 11 C 3.749804 2.436448 2.828652 4.247914 2.145883 12 H 4.614431 3.433373 2.174899 2.705371 4.989258 13 H 5.327323 3.904311 3.432972 4.626135 4.304728 14 H 4.643410 3.431672 3.916008 5.333328 2.492882 15 S 2.920085 3.119341 2.766197 2.137835 4.849456 16 O 1.756683 2.523535 2.914144 2.726356 3.894435 17 O 3.982410 3.774575 3.228027 2.899143 5.272210 18 H 1.091494 2.197988 2.797951 2.694981 3.693171 19 H 3.889112 3.434819 2.164801 1.086150 5.561986 6 7 8 9 10 6 H 0.000000 7 C 2.724959 0.000000 8 C 4.606790 2.811074 0.000000 9 H 3.720976 4.210464 3.410396 0.000000 10 C 4.856745 2.423810 1.373548 4.592648 0.000000 11 C 4.079295 1.374671 2.430885 4.922418 1.424323 12 H 5.546178 3.899844 1.088888 3.670727 2.146017 13 H 5.922566 3.398324 2.145975 5.533838 1.090231 14 H 4.794252 2.149222 3.402280 6.002264 2.169899 15 S 3.652754 4.221987 3.717252 2.547320 4.644474 16 O 2.222311 3.561928 4.122013 2.782219 4.791353 17 O 4.644300 4.557164 3.647834 3.654336 4.428713 18 H 1.825139 3.429459 4.210137 2.145533 4.922939 19 H 4.958335 4.614186 2.688604 1.784909 4.051249 11 12 13 14 15 11 C 0.000000 12 H 3.424832 0.000000 13 H 2.169327 2.488577 0.000000 14 H 1.087686 4.306612 2.472328 0.000000 15 S 4.863844 4.048737 5.521687 5.837621 0.000000 16 O 4.564098 4.774652 5.801305 5.470902 1.543182 17 O 4.841958 3.811478 5.100369 5.713387 1.439062 18 H 4.611065 4.923486 6.004216 5.553957 3.105601 19 H 4.855912 2.445970 4.757102 5.919291 2.679108 16 17 18 19 16 O 0.000000 17 O 2.689179 0.000000 18 H 2.127841 4.384232 0.000000 19 H 3.644884 3.089659 3.731541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146575 0.8329736 0.7014350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3840041482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= -0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 -0.000021 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272689348839E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037746393 -0.018052829 -0.022237793 2 6 0.000641907 -0.007018000 -0.005776212 3 6 0.003331523 -0.001341820 -0.006769720 4 6 -0.020351816 0.001077743 -0.021469541 5 1 -0.000241653 -0.000045330 0.000156918 6 1 -0.001887693 -0.001208802 -0.001608583 7 6 -0.003938279 0.000879883 0.004103556 8 6 -0.001743436 0.002394529 0.002886139 9 1 0.000948620 -0.000601834 0.000744044 10 6 0.002502806 0.002905982 -0.000940252 11 6 0.000646313 -0.002850248 0.002013928 12 1 -0.000001893 0.000094277 0.000013893 13 1 -0.000118760 -0.000038878 -0.000011850 14 1 -0.000115329 0.000203716 0.000018181 15 16 0.013791212 -0.007041840 0.028828038 16 8 0.038540821 0.027615266 0.019328877 17 8 0.004519745 0.002049691 0.001141366 18 1 0.001821546 0.000990105 0.000729739 19 1 -0.000599240 -0.000011613 -0.001150729 ------------------------------------------------------------------- Cartesian Forces: Max 0.038540821 RMS 0.011141964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006610 at pt 28 Maximum DWI gradient std dev = 0.003243666 at pt 24 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 2.12611 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259903 1.949009 0.439599 2 6 0 0.804658 0.968286 0.350037 3 6 0 0.545839 -0.324302 0.867657 4 6 0 -0.739491 -0.607853 1.455872 5 1 0 2.134119 2.178417 -0.871209 6 1 0 -0.162650 2.868553 -0.138397 7 6 0 1.955986 1.184288 -0.462715 8 6 0 1.461501 -1.380558 0.573160 9 1 0 -1.156302 0.112283 2.157521 10 6 0 2.566301 -1.147819 -0.214287 11 6 0 2.821455 0.148099 -0.738034 12 1 0 1.255222 -2.376356 0.962247 13 1 0 3.257270 -1.956318 -0.453751 14 1 0 3.698888 0.301686 -1.362325 15 16 0 -1.993723 -0.276389 -0.215887 16 8 0 -1.587208 1.221024 -0.359139 17 8 0 -1.759888 -1.361425 -1.134174 18 1 0 -0.770782 2.091327 1.395414 19 1 0 -0.909408 -1.619504 1.815387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450216 0.000000 3 C 2.449570 1.416228 0.000000 4 C 2.792912 2.468093 1.441691 0.000000 5 H 2.739012 2.173322 3.436552 4.629929 0.000000 6 H 1.090459 2.187525 3.421757 3.867795 2.507678 7 C 2.511798 1.425756 2.456471 3.762757 1.089445 8 C 3.750611 2.449142 1.428580 2.494117 3.899348 9 H 2.669897 2.800911 2.179826 1.088411 4.926357 10 C 4.243269 2.810649 2.435375 3.742894 3.417919 11 C 3.758306 2.433943 2.824860 4.250297 2.147640 12 H 4.612759 3.429933 2.173269 2.711115 4.987983 13 H 5.331057 3.900602 3.429499 4.630240 4.304855 14 H 4.651089 3.428281 3.912339 5.335607 2.492351 15 S 2.896237 3.114550 2.761474 2.116068 4.847123 16 O 1.711632 2.507555 2.905676 2.712505 3.876480 17 O 3.960516 3.769262 3.224800 2.883993 5.269054 18 H 1.093085 2.199100 2.801299 2.700038 3.685596 19 H 3.879295 3.432482 2.166445 1.086996 5.559232 6 7 8 9 10 6 H 0.000000 7 C 2.725903 0.000000 8 C 4.604250 2.809980 0.000000 9 H 3.722313 4.207276 3.404654 0.000000 10 C 4.856354 2.423411 1.376526 4.590327 0.000000 11 C 4.082317 1.377870 2.430123 4.920170 1.420851 12 H 5.543541 3.898689 1.088831 3.665713 2.147665 13 H 5.922389 3.399534 2.147286 5.529691 1.090163 14 H 4.795652 2.150812 3.403225 5.999838 2.168365 15 S 3.639985 4.218377 3.712190 2.546646 4.642543 16 O 2.189166 3.544898 4.114856 2.783625 4.783726 17 O 4.629844 4.554035 3.645916 3.656691 4.428062 18 H 1.823865 3.422079 4.208701 2.155469 4.921313 19 H 4.951523 4.611017 2.687272 1.782442 4.052482 11 12 13 14 15 11 C 0.000000 12 H 3.422998 0.000000 13 H 2.167793 2.487907 0.000000 14 H 1.087757 4.306628 2.473684 0.000000 15 S 4.861971 4.043947 5.518304 5.835607 0.000000 16 O 4.553135 4.771437 5.794258 5.458422 1.558211 17 O 4.839865 3.809981 5.097917 5.711062 1.440567 18 H 4.607809 4.924684 6.002337 5.548503 3.114154 19 H 4.854247 2.446690 4.756431 5.918210 2.665665 16 17 18 19 16 O 0.000000 17 O 2.701766 0.000000 18 H 2.121895 4.393022 0.000000 19 H 3.640958 3.080557 3.737093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7205976 0.8354210 0.7025981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6441845616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333391035383E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-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 -0.039119746 -0.019356996 -0.023490202 2 6 -0.000115405 -0.006649272 -0.006613958 3 6 0.002702182 -0.002132720 -0.007043503 4 6 -0.020888147 0.000946354 -0.022748507 5 1 -0.000244375 -0.000034115 0.000168729 6 1 -0.001855542 -0.001209387 -0.001601215 7 6 -0.003956993 0.001042942 0.004316172 8 6 -0.001650147 0.002284579 0.003047888 9 1 0.000895774 -0.000653096 0.000604709 10 6 0.002685644 0.002923819 -0.000798604 11 6 0.000682705 -0.002772920 0.002240308 12 1 0.000028949 0.000078608 0.000023087 13 1 -0.000118233 -0.000043581 -0.000009529 14 1 -0.000127584 0.000224267 0.000020550 15 16 0.014634674 -0.007607899 0.031261463 16 8 0.040244551 0.029453946 0.020030736 17 8 0.005032349 0.002533489 0.001369385 18 1 0.001876373 0.001011663 0.000523766 19 1 -0.000707028 -0.000039682 -0.001301275 ------------------------------------------------------------------- Cartesian Forces: Max 0.040244551 RMS 0.011720990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007107 at pt 19 Maximum DWI gradient std dev = 0.002859148 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 2.39190 # 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 -0.279440 1.939193 0.427665 2 6 0 0.804407 0.965030 0.346555 3 6 0 0.547019 -0.325519 0.864069 4 6 0 -0.749946 -0.607458 1.444294 5 1 0 2.132696 2.178272 -0.870177 6 1 0 -0.173413 2.861402 -0.147789 7 6 0 1.954016 1.184844 -0.460534 8 6 0 1.460709 -1.379465 0.574704 9 1 0 -1.151353 0.108470 2.160825 10 6 0 2.567671 -1.146367 -0.214635 11 6 0 2.821799 0.146759 -0.736862 12 1 0 1.255507 -2.375960 0.962431 13 1 0 3.256607 -1.956585 -0.453789 14 1 0 3.698116 0.303071 -1.362174 15 16 0 -1.990920 -0.277839 -0.209844 16 8 0 -1.572057 1.232213 -0.351638 17 8 0 -1.757915 -1.360368 -1.133615 18 1 0 -0.760049 2.097426 1.398624 19 1 0 -0.913917 -1.619862 1.807258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459553 0.000000 3 C 2.449980 1.414067 0.000000 4 C 2.782147 2.468554 1.448540 0.000000 5 H 2.749537 2.171808 3.433796 4.628898 0.000000 6 H 1.092181 2.190145 3.420431 3.860066 2.511305 7 C 2.519179 1.421729 2.452633 3.761931 1.089327 8 C 3.750097 2.445289 1.424557 2.497834 3.898300 9 H 2.667512 2.801832 2.180456 1.089540 4.925041 10 C 4.247266 2.807496 2.433193 3.748206 3.416455 11 C 3.766513 2.431713 2.821462 4.252487 2.149344 12 H 4.611136 3.427099 2.171621 2.716916 4.986877 13 H 5.334574 3.897393 3.426222 4.634148 4.305067 14 H 4.658472 3.425127 3.909053 5.337656 2.491782 15 S 2.872423 3.109366 2.756211 2.094000 4.844867 16 O 1.666731 2.491273 2.897405 2.699190 3.858641 17 O 3.938348 3.763492 3.220927 2.868534 5.265761 18 H 1.094890 2.199248 2.804432 2.705288 3.677223 19 H 3.869458 3.430446 2.167779 1.087930 5.556648 6 7 8 9 10 6 H 0.000000 7 C 2.726648 0.000000 8 C 4.601880 2.809048 0.000000 9 H 3.723533 4.203976 3.398911 0.000000 10 C 4.855947 2.423135 1.379404 4.587871 0.000000 11 C 4.085044 1.380950 2.429430 4.917722 1.417561 12 H 5.541152 3.897701 1.088780 3.660808 2.149222 13 H 5.922135 3.400789 2.148515 5.525466 1.090083 14 H 4.796720 2.152292 3.404176 5.997227 2.166939 15 S 3.627950 4.214833 3.707133 2.544441 4.640594 16 O 2.156854 3.528073 4.108119 2.784288 4.776375 17 O 4.615826 4.550778 3.643935 3.657696 4.427304 18 H 1.821866 3.414004 4.207063 2.165644 4.919199 19 H 4.944925 4.608069 2.686230 1.780033 4.053850 11 12 13 14 15 11 C 0.000000 12 H 3.421254 0.000000 13 H 2.166390 2.487158 0.000000 14 H 1.087833 4.306661 2.475104 0.000000 15 S 4.860071 4.039261 5.514911 5.833562 0.000000 16 O 4.542310 4.768733 5.787475 5.446027 1.573471 17 O 4.837626 3.808615 5.095398 5.708550 1.442052 18 H 4.603806 4.925841 5.999997 5.542287 3.121553 19 H 4.852738 2.447819 4.755943 5.917248 2.651351 16 17 18 19 16 O 0.000000 17 O 2.714315 0.000000 18 H 2.114561 4.400490 0.000000 19 H 3.637075 3.070571 3.742845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266020 0.8379053 0.7037414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9144962258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= -0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 -0.000012 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395399316737E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038223984 -0.019585625 -0.023553541 2 6 -0.001075668 -0.006073478 -0.007269705 3 6 0.001774099 -0.002835738 -0.007147017 4 6 -0.020607591 0.000688584 -0.023307653 5 1 -0.000236335 -0.000017785 0.000181573 6 1 -0.001720269 -0.001148864 -0.001533984 7 6 -0.003810184 0.001150516 0.004318787 8 6 -0.001441132 0.002022243 0.003070333 9 1 0.000782581 -0.000684814 0.000413521 10 6 0.002745569 0.002795987 -0.000542118 11 6 0.000679701 -0.002477702 0.002422768 12 1 0.000066354 0.000058114 0.000039697 13 1 -0.000105924 -0.000042121 -0.000000540 14 1 -0.000131766 0.000240261 0.000031653 15 16 0.015100182 -0.007749252 0.032870626 16 8 0.039736727 0.029637092 0.019541479 17 8 0.005450380 0.003131952 0.001620755 18 1 0.001824189 0.000966948 0.000270982 19 1 -0.000806929 -0.000076316 -0.001427614 ------------------------------------------------------------------- Cartesian Forces: Max 0.039736727 RMS 0.011746015 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= -0.0023740708 Current lowest Hessian eigenvalue = 0.0002699762 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007320 at pt 19 Maximum DWI gradient std dev = 0.002621400 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 2.65770 # 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 -0.298483 1.929288 0.415681 2 6 0 0.803625 0.962013 0.342688 3 6 0 0.547694 -0.327105 0.860359 4 6 0 -0.760365 -0.607214 1.432277 5 1 0 2.131311 2.178234 -0.869027 6 1 0 -0.183347 2.854589 -0.156851 7 6 0 1.952105 1.185454 -0.458341 8 6 0 1.460026 -1.378508 0.576270 9 1 0 -1.147091 0.104394 2.162943 10 6 0 2.569080 -1.144973 -0.214833 11 6 0 2.822141 0.145583 -0.735572 12 1 0 1.256041 -2.375686 0.962747 13 1 0 3.256036 -1.956826 -0.453748 14 1 0 3.697327 0.304579 -1.361923 15 16 0 -1.987988 -0.279322 -0.203397 16 8 0 -1.557114 1.243465 -0.344353 17 8 0 -1.755741 -1.359032 -1.132940 18 1 0 -0.749569 2.103256 1.400268 19 1 0 -0.919115 -1.620477 1.798218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468193 0.000000 3 C 2.450522 1.412553 0.000000 4 C 2.771397 2.468956 1.454844 0.000000 5 H 2.759773 2.170298 3.431521 4.627797 0.000000 6 H 1.094181 2.192144 3.419402 3.852578 2.514416 7 C 2.526331 1.417949 2.449321 3.761062 1.089215 8 C 3.749621 2.442020 1.420741 2.501555 3.897425 9 H 2.665201 2.802522 2.180645 1.090787 4.923573 10 C 4.251064 2.804826 2.431244 3.753313 3.415159 11 C 3.774292 2.429735 2.818429 4.254483 2.150983 12 H 4.609623 3.424819 2.170005 2.722837 4.985948 13 H 5.337827 3.894644 3.423154 4.637890 4.305366 14 H 4.665410 3.422196 3.906117 5.339470 2.491171 15 S 2.848797 3.103583 2.750190 2.071232 4.842650 16 O 1.622393 2.474738 2.889331 2.686305 3.841035 17 O 3.915977 3.757005 3.216198 2.852428 5.262230 18 H 1.096884 2.198482 2.807320 2.710681 3.668077 19 H 3.859717 3.428652 2.168852 1.088952 5.554232 6 7 8 9 10 6 H 0.000000 7 C 2.727098 0.000000 8 C 4.599701 2.808285 0.000000 9 H 3.724757 4.200576 3.393168 0.000000 10 C 4.855482 2.422982 1.382167 4.585266 0.000000 11 C 4.087370 1.383890 2.428815 4.915068 1.414476 12 H 5.539053 3.896885 1.088732 3.655996 2.150680 13 H 5.921758 3.402084 2.149661 5.521162 1.089997 14 H 4.797330 2.153648 3.405127 5.994426 2.165631 15 S 3.616668 4.211282 3.702012 2.540455 4.638573 16 O 2.125586 3.511549 4.101880 2.784265 4.769370 17 O 4.602149 4.547265 3.641832 3.657174 4.426379 18 H 1.819265 3.405265 4.205231 2.176039 4.916602 19 H 4.938609 4.605346 2.685520 1.777688 4.055365 11 12 13 14 15 11 C 0.000000 12 H 3.419613 0.000000 13 H 2.165135 2.486340 0.000000 14 H 1.087909 4.306715 2.476585 0.000000 15 S 4.858096 4.034645 5.511487 5.831461 0.000000 16 O 4.531697 4.766613 5.781024 5.433793 1.588836 17 O 4.835161 3.807404 5.092797 5.705786 1.443524 18 H 4.599066 4.926948 5.997209 5.535325 3.127635 19 H 4.851397 2.449419 4.755667 5.916407 2.635840 16 17 18 19 16 O 0.000000 17 O 2.726593 0.000000 18 H 2.105961 4.406468 0.000000 19 H 3.633154 3.059410 3.748772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327721 0.8404559 0.7048746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1978668176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= -0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455685828372E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035019724 -0.018541932 -0.022347057 2 6 -0.002087209 -0.005444657 -0.007714034 3 6 0.000673489 -0.003382938 -0.007154448 4 6 -0.019641934 0.000310912 -0.023175048 5 1 -0.000218554 0.000002086 0.000197051 6 1 -0.001487170 -0.001027161 -0.001415386 7 6 -0.003535527 0.001191753 0.004131306 8 6 -0.001152379 0.001643646 0.002966676 9 1 0.000628393 -0.000700207 0.000200489 10 6 0.002695387 0.002560309 -0.000191605 11 6 0.000645254 -0.002011804 0.002564535 12 1 0.000107013 0.000035650 0.000063917 13 1 -0.000081634 -0.000033286 0.000016081 14 1 -0.000126675 0.000251190 0.000052556 15 16 0.015129527 -0.007532202 0.033648520 16 8 0.036892685 0.028113137 0.017778246 17 8 0.005783253 0.003815091 0.001878505 18 1 0.001682166 0.000871142 0.000018564 19 1 -0.000886361 -0.000120729 -0.001518868 ------------------------------------------------------------------- Cartesian Forces: Max 0.036892685 RMS 0.011213891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007444 at pt 29 Maximum DWI gradient std dev = 0.002562495 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 2.92348 # 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 -0.316710 1.919509 0.403724 2 6 0 0.802226 0.959097 0.338312 3 6 0 0.547780 -0.329085 0.856351 4 6 0 -0.770946 -0.607191 1.419515 5 1 0 2.129955 2.178330 -0.867664 6 1 0 -0.192265 2.848188 -0.165713 7 6 0 1.950220 1.186116 -0.456121 8 6 0 1.459463 -1.377709 0.577875 9 1 0 -1.143578 0.099906 2.163809 10 6 0 2.570553 -1.143616 -0.214830 11 6 0 2.822487 0.144607 -0.734106 12 1 0 1.256891 -2.375537 0.963276 13 1 0 3.255619 -1.956998 -0.453563 14 1 0 3.696544 0.306269 -1.361478 15 16 0 -1.984857 -0.280851 -0.196334 16 8 0 -1.542597 1.254672 -0.337463 17 8 0 -1.753260 -1.357284 -1.132104 18 1 0 -0.739350 2.108816 1.400407 19 1 0 -0.925177 -1.621459 1.787946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476038 0.000000 3 C 2.451202 1.411567 0.000000 4 C 2.760866 2.469236 1.460663 0.000000 5 H 2.769402 2.168819 3.429671 4.626613 0.000000 6 H 1.096444 2.193563 3.418677 3.845448 2.516774 7 C 2.533016 1.414409 2.446478 3.760147 1.089111 8 C 3.749236 2.439265 1.417155 2.505351 3.896737 9 H 2.663188 2.802998 2.180407 1.092161 4.921961 10 C 4.254601 2.802561 2.429506 3.758251 3.414037 11 C 3.781467 2.427948 2.815711 4.256295 2.152550 12 H 4.608334 3.423023 2.168464 2.728978 4.985208 13 H 5.340766 3.892276 3.420288 4.641512 4.305756 14 H 4.671690 3.419437 3.903480 5.341049 2.490515 15 S 2.825663 3.096958 2.743123 2.047204 4.840448 16 O 1.579293 2.458095 2.881520 2.673753 3.823859 17 O 3.893561 3.749433 3.210285 2.835197 5.258313 18 H 1.099017 2.196896 2.809993 2.716258 3.658126 19 H 3.850293 3.427043 2.169723 1.090076 5.551981 6 7 8 9 10 6 H 0.000000 7 C 2.727098 0.000000 8 C 4.597754 2.807701 0.000000 9 H 3.726221 4.197079 3.387382 0.000000 10 C 4.854902 2.422949 1.384810 4.582471 0.000000 11 C 4.089151 1.386674 2.428286 4.912187 1.411608 12 H 5.537326 3.896250 1.088683 3.651212 2.152039 13 H 5.921198 3.403415 2.150724 5.516741 1.089908 14 H 4.797295 2.154866 3.406083 5.991412 2.164446 15 S 3.606274 4.207649 3.696733 2.534364 4.636428 16 O 2.095755 3.495504 4.096296 2.783714 4.762859 17 O 4.588749 4.543303 3.639510 3.654881 4.425201 18 H 1.816234 3.395859 4.203236 2.186756 4.913528 19 H 4.932716 4.602849 2.685181 1.775407 4.057039 11 12 13 14 15 11 C 0.000000 12 H 3.418088 0.000000 13 H 2.164036 2.485463 0.000000 14 H 1.087982 4.306794 2.478125 0.000000 15 S 4.856003 4.030054 5.508015 5.829287 0.000000 16 O 4.521452 4.765236 5.775048 5.421870 1.604165 17 O 4.832343 3.806371 5.090083 5.702665 1.444995 18 H 4.593576 4.928030 5.993982 5.527597 3.132312 19 H 4.850229 2.451557 4.755629 5.915683 2.618686 16 17 18 19 16 O 0.000000 17 O 2.738275 0.000000 18 H 2.096415 4.410836 0.000000 19 H 3.629146 3.046670 3.754952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392253 0.8431076 0.7060029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4966334921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= -0.000029 -0.000049 -0.000164 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511282929948E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-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=1.35D-02 Max=8.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029574662 -0.016102551 -0.019848264 2 6 -0.002997000 -0.004864456 -0.007919896 3 6 -0.000488905 -0.003745296 -0.007119133 4 6 -0.018080987 -0.000179317 -0.022343150 5 1 -0.000191640 0.000023998 0.000216099 6 1 -0.001167102 -0.000847658 -0.001252927 7 6 -0.003158018 0.001157106 0.003770274 8 6 -0.000820485 0.001183456 0.002747654 9 1 0.000453066 -0.000703913 -0.000007281 10 6 0.002550899 0.002253218 0.000232735 11 6 0.000591339 -0.001427342 0.002666304 12 1 0.000147537 0.000013712 0.000095415 13 1 -0.000045085 -0.000016105 0.000041865 14 1 -0.000110782 0.000256210 0.000084031 15 16 0.014617793 -0.007033231 0.033555012 16 8 0.031690992 0.024918789 0.014719831 17 8 0.006042740 0.004543144 0.002118064 18 1 0.001472405 0.000742820 -0.000192334 19 1 -0.000932103 -0.000172584 -0.001564298 ------------------------------------------------------------------- Cartesian Forces: Max 0.033555012 RMS 0.010151486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007439 at pt 29 Maximum DWI gradient std dev = 0.002792372 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.18921 # 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 -0.333558 1.910252 0.391946 2 6 0 0.800089 0.956092 0.333222 3 6 0 0.547128 -0.331547 0.851763 4 6 0 -0.781952 -0.607516 1.405580 5 1 0 2.128635 2.178613 -0.865931 6 1 0 -0.199810 2.842366 -0.174512 7 6 0 1.948326 1.186827 -0.453853 8 6 0 1.459035 -1.377104 0.579545 9 1 0 -1.140894 0.094734 2.163312 10 6 0 2.572130 -1.142267 -0.214531 11 6 0 2.822848 0.143885 -0.732365 12 1 0 1.258169 -2.375526 0.964155 13 1 0 3.255470 -1.957027 -0.453104 14 1 0 3.695816 0.308229 -1.360679 15 16 0 -1.981452 -0.282465 -0.188327 16 8 0 -1.528914 1.265674 -0.331291 17 8 0 -1.750288 -1.354916 -1.131034 18 1 0 -0.729329 2.114172 1.399123 19 1 0 -0.932339 -1.623008 1.775961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482912 0.000000 3 C 2.452081 1.410988 0.000000 4 C 2.750940 2.469348 1.466058 0.000000 5 H 2.777889 2.167385 3.428197 4.625342 0.000000 6 H 1.098909 2.194453 3.418316 3.838916 2.517992 7 C 2.538841 1.411089 2.444064 3.759199 1.089017 8 C 3.749039 2.436942 1.413813 2.509307 3.896265 9 H 2.661886 2.803317 2.179747 1.093688 4.920232 10 C 4.257782 2.800583 2.427937 3.763055 3.413100 11 C 3.787747 2.426254 2.813254 4.257934 2.154040 12 H 4.607484 3.421636 2.167040 2.735472 4.984687 13 H 5.343321 3.890175 3.417598 4.645068 4.306239 14 H 4.676968 3.416761 3.901083 5.342395 2.489813 15 S 2.803619 3.089176 2.734578 2.021138 4.838271 16 O 1.538645 2.441655 2.874141 2.661488 3.807487 17 O 3.871422 3.740218 3.202638 2.816149 5.253774 18 H 1.101192 2.194633 2.812559 2.722205 3.647270 19 H 3.841609 3.425574 2.170446 1.091339 5.549907 6 7 8 9 10 6 H 0.000000 7 C 2.726413 0.000000 8 C 4.596118 2.807323 0.000000 9 H 3.728344 4.193507 3.381458 0.000000 10 C 4.854127 2.423032 1.387330 4.579394 0.000000 11 C 4.090167 1.389276 2.427859 4.909034 1.408971 12 H 5.536124 3.895822 1.088632 3.646322 2.153305 13 H 5.920367 3.404768 2.151709 5.512111 1.089819 14 H 4.796326 2.155920 3.407052 5.988143 2.163392 15 S 3.597084 4.203865 3.691181 2.525673 4.634118 16 O 2.068105 3.480293 4.091668 2.782932 4.757140 17 O 4.575598 4.538588 3.636803 3.650420 4.423629 18 H 1.813004 3.385753 4.201149 2.198068 4.909979 19 H 4.927526 4.600595 2.685247 1.773181 4.058875 11 12 13 14 15 11 C 0.000000 12 H 3.416699 0.000000 13 H 2.163095 2.484548 0.000000 14 H 1.088053 4.306915 2.479714 0.000000 15 S 4.853767 4.025452 5.504509 5.827066 0.000000 16 O 4.511886 4.764909 5.769833 5.410559 1.619248 17 O 4.828967 3.805559 5.087214 5.699021 1.446473 18 H 4.587290 4.929171 5.990327 5.519044 3.135551 19 H 4.849231 2.454310 4.755843 5.915066 2.599254 16 17 18 19 16 O 0.000000 17 O 2.748834 0.000000 18 H 2.086532 4.413459 0.000000 19 H 3.625038 3.031755 3.761613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461063 0.8459014 0.7071226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8119299146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= -0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559519073763E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-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 -0.022196181 -0.012312508 -0.016172840 2 6 -0.003658669 -0.004376779 -0.007848938 3 6 -0.001611311 -0.003918260 -0.007068340 4 6 -0.015950854 -0.000776491 -0.020735504 5 1 -0.000155428 0.000046333 0.000238379 6 1 -0.000781241 -0.000621090 -0.001054180 7 6 -0.002686061 0.001036838 0.003243553 8 6 -0.000482482 0.000672816 0.002415879 9 1 0.000277441 -0.000700782 -0.000183160 10 6 0.002329397 0.001906895 0.000711757 11 6 0.000536942 -0.000781551 0.002722353 12 1 0.000184183 -0.000005599 0.000132881 13 1 0.000004449 0.000010139 0.000079493 14 1 -0.000081588 0.000253633 0.000126717 15 16 0.013400175 -0.006311840 0.032475493 16 8 0.024344857 0.020245584 0.010496011 17 8 0.006237124 0.005262936 0.002302331 18 1 0.001217689 0.000601862 -0.000331171 19 1 -0.000928442 -0.000232134 -0.001550715 ------------------------------------------------------------------- Cartesian Forces: Max 0.032475493 RMS 0.008648081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007036 at pt 29 Maximum DWI gradient std dev = 0.003428377 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 3.45481 # 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 -0.347988 1.902249 0.380663 2 6 0 0.797056 0.952741 0.327112 3 6 0 0.545473 -0.334661 0.846136 4 6 0 -0.793631 -0.608439 1.389980 5 1 0 2.127393 2.179166 -0.863569 6 1 0 -0.205306 2.837451 -0.183360 7 6 0 1.946405 1.187573 -0.451538 8 6 0 1.458767 -1.376775 0.581296 9 1 0 -1.139148 0.088390 2.161311 10 6 0 2.573881 -1.140881 -0.213762 11 6 0 2.823263 0.143511 -0.730189 12 1 0 1.260061 -2.375679 0.965616 13 1 0 3.255825 -1.956766 -0.452101 14 1 0 3.695277 0.310582 -1.359228 15 16 0 -1.977739 -0.284214 -0.178916 16 8 0 -1.516870 1.276154 -0.326433 17 8 0 -1.746512 -1.351575 -1.129633 18 1 0 -0.719431 2.119465 1.396504 19 1 0 -0.940845 -1.625505 1.761599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488475 0.000000 3 C 2.453305 1.410703 0.000000 4 C 2.742421 2.469262 1.471026 0.000000 5 H 2.784296 2.166018 3.427081 4.624024 0.000000 6 H 1.101400 2.194867 3.418454 3.833494 2.517441 7 C 2.543139 1.407993 2.442082 3.758276 1.088936 8 C 3.749215 2.434978 1.410762 2.513485 3.896076 9 H 2.662090 2.803618 2.178670 1.095402 4.918489 10 C 4.260434 2.798733 2.426482 3.767707 3.412376 11 C 3.792622 2.424511 2.811010 4.259397 2.155439 12 H 4.607457 3.420591 2.165795 2.742421 4.984455 13 H 5.345368 3.888181 3.415062 4.648584 4.306808 14 H 4.680663 3.414058 3.898876 5.343503 2.489084 15 S 2.783853 3.079871 2.723945 1.992151 4.836228 16 O 1.502753 2.426102 2.867560 2.649686 3.792704 17 O 3.850225 3.728500 3.192330 2.794402 5.248244 18 H 1.103216 2.191934 2.815248 2.728920 3.635368 19 H 3.834516 3.424238 2.171058 1.092793 5.548073 6 7 8 9 10 6 H 0.000000 7 C 2.724679 0.000000 8 C 4.594947 2.807208 0.000000 9 H 3.731873 4.189966 3.375251 0.000000 10 C 4.853033 2.423214 1.389691 4.575878 0.000000 11 C 4.090057 1.391615 2.427573 4.905559 1.406610 12 H 5.535717 3.895659 1.088575 3.641089 2.154479 13 H 5.919135 3.406090 2.152607 5.507120 1.089734 14 H 4.793983 2.156749 3.408047 5.984582 2.162491 15 S 3.589753 4.199926 3.685266 2.513708 4.631666 16 O 2.044094 3.466665 4.088572 2.782504 4.752788 17 O 4.562750 4.532629 3.633418 3.643171 4.421426 18 H 1.809916 3.374960 4.199143 2.210510 4.905987 19 H 4.923603 4.598652 2.685725 1.771026 4.060813 11 12 13 14 15 11 C 0.000000 12 H 3.415504 0.000000 13 H 2.162314 2.483643 0.000000 14 H 1.088122 4.307107 2.481302 0.000000 15 S 4.851440 4.020886 5.501113 5.824948 0.000000 16 O 4.503627 4.766195 5.765950 5.400506 1.633680 17 O 4.824695 3.805041 5.084160 5.694607 1.447959 18 H 4.580163 4.930555 5.986289 5.509606 3.137349 19 H 4.848395 2.457709 4.756284 5.914526 2.576783 16 17 18 19 16 O 0.000000 17 O 2.757321 0.000000 18 H 2.077401 4.414111 0.000000 19 H 3.620954 3.013861 3.769234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535611 0.8488663 0.7082077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1405387942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= -0.000016 -0.000058 -0.000230 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598554339095E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-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 -0.013788821 -0.007615429 -0.011778447 2 6 -0.003938893 -0.003963777 -0.007448305 3 6 -0.002567460 -0.003906252 -0.006994544 4 6 -0.013224400 -0.001471180 -0.018187901 5 1 -0.000109476 0.000066238 0.000260698 6 1 -0.000374472 -0.000375017 -0.000832547 7 6 -0.002120029 0.000824733 0.002558946 8 6 -0.000182409 0.000146276 0.001965497 9 1 0.000128426 -0.000695217 -0.000295519 10 6 0.002057005 0.001552225 0.001218667 11 6 0.000515279 -0.000151671 0.002717436 12 1 0.000211786 -0.000020507 0.000172060 13 1 0.000067714 0.000045033 0.000132955 14 1 -0.000035416 0.000240407 0.000180426 15 16 0.011252244 -0.005386171 0.030190620 16 8 0.015660024 0.014647070 0.005612856 17 8 0.006362752 0.005893564 0.002370964 18 1 0.000941021 0.000469163 -0.000384248 19 1 -0.000854875 -0.000299486 -0.001459615 ------------------------------------------------------------------- Cartesian Forces: Max 0.030190620 RMS 0.006919182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005845 at pt 33 Maximum DWI gradient std dev = 0.004444077 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 = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 3.72004 # 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 -0.358366 1.896681 0.370422 2 6 0 0.793000 0.948772 0.319685 3 6 0 0.542453 -0.338653 0.838851 4 6 0 -0.805836 -0.610421 1.372680 5 1 0 2.126392 2.180100 -0.860230 6 1 0 -0.207720 2.833979 -0.192256 7 6 0 1.944519 1.188287 -0.449283 8 6 0 1.458689 -1.376886 0.583059 9 1 0 -1.138348 0.080139 2.157912 10 6 0 2.575896 -1.139422 -0.212224 11 6 0 2.823829 0.143621 -0.727371 12 1 0 1.262799 -2.376041 0.967986 13 1 0 3.257165 -1.955946 -0.449986 14 1 0 3.695272 0.313426 -1.356587 15 16 0 -1.973915 -0.286105 -0.167703 16 8 0 -1.507852 1.285510 -0.323809 17 8 0 -1.741475 -1.346755 -1.127811 18 1 0 -0.709766 2.124890 1.392651 19 1 0 -0.950554 -1.629614 1.744406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492230 0.000000 3 C 2.455121 1.410592 0.000000 4 C 2.736843 2.469040 1.475369 0.000000 5 H 2.787266 2.164787 3.426347 4.622862 0.000000 6 H 1.103552 2.194887 3.419288 3.830229 2.514324 7 C 2.544998 1.405231 2.440619 3.757572 1.088874 8 C 3.750086 2.433350 1.408135 2.517745 3.896288 9 H 2.665205 2.804230 2.177246 1.097282 4.917067 10 C 4.262310 2.796819 2.425053 3.771986 3.411918 11 C 3.795357 2.422573 2.808971 4.260664 2.156691 12 H 4.608840 3.419851 2.164838 2.749625 4.984634 13 H 5.346762 3.886115 3.412682 4.651938 4.307414 14 H 4.682011 3.411266 3.896847 5.344377 2.488418 15 S 2.768417 3.068923 2.710724 1.960196 4.834695 16 O 1.475400 2.412758 2.862418 2.639215 3.780975 17 O 3.831131 3.713254 3.178106 2.769487 5.241250 18 H 1.104768 2.189250 2.818473 2.737071 3.622473 19 H 3.830571 3.423139 2.171561 1.094476 5.546678 6 7 8 9 10 6 H 0.000000 7 C 2.721487 0.000000 8 C 4.594498 2.807467 0.000000 9 H 3.738046 4.186828 3.368633 0.000000 10 C 4.851477 2.423440 1.391768 4.571705 0.000000 11 C 4.088357 1.393502 2.427504 4.901810 1.404651 12 H 5.536505 3.895873 1.088509 3.635141 2.155539 13 H 5.917367 3.407234 2.153372 5.501574 1.089665 14 H 4.789801 2.157248 3.409059 5.980803 2.161790 15 S 3.585383 4.196098 3.679160 2.498158 4.629353 16 O 2.026180 3.456018 4.087925 2.783594 4.750763 17 O 4.550407 4.524752 3.628916 3.632597 4.418255 18 H 1.807425 3.363803 4.197627 2.224931 4.901727 19 H 4.922003 4.597203 2.686456 1.769042 4.062578 11 12 13 14 15 11 C 0.000000 12 H 3.414637 0.000000 13 H 2.161690 2.482865 0.000000 14 H 1.088191 4.307412 2.482723 0.000000 15 S 4.849354 4.016707 5.498386 5.823449 0.000000 16 O 4.497803 4.769926 5.764403 5.392965 1.646681 17 O 4.819084 3.804924 5.081039 5.689178 1.449418 18 H 4.572331 4.932518 5.982063 5.499460 3.137782 19 H 4.847681 2.461485 4.756758 5.913988 2.551165 16 17 18 19 16 O 0.000000 17 O 2.762212 0.000000 18 H 2.070685 4.412422 0.000000 19 H 3.617463 2.992523 3.778626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615710 0.8519364 0.7091759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4661658715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000020 -0.000065 -0.000247 Rot= 1.000000 -0.000023 0.000039 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628263507836E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006307025 -0.003179944 -0.007721081 2 6 -0.003764632 -0.003545845 -0.006696703 3 6 -0.003156761 -0.003712396 -0.006829286 4 6 -0.009936166 -0.002217300 -0.014556713 5 1 -0.000056055 0.000077819 0.000273085 6 1 -0.000033755 -0.000165354 -0.000621150 7 6 -0.001491467 0.000535963 0.001767249 8 6 0.000023577 -0.000338248 0.001397801 9 1 0.000044749 -0.000688564 -0.000304985 10 6 0.001791154 0.001224037 0.001694609 11 6 0.000578878 0.000341349 0.002632139 12 1 0.000222339 -0.000029757 0.000201011 13 1 0.000142133 0.000083935 0.000204562 14 1 0.000029750 0.000213223 0.000241093 15 16 0.008018159 -0.004223232 0.026475495 16 8 0.007526948 0.009315332 0.001246008 17 8 0.006388223 0.006313949 0.002236407 18 1 0.000672102 0.000365119 -0.000366668 19 1 -0.000692150 -0.000370087 -0.001272871 ------------------------------------------------------------------- Cartesian Forces: Max 0.026475495 RMS 0.005310882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003878 at pt 33 Maximum DWI gradient std dev = 0.004970105 at pt 36 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 = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 3.98463 # 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 -0.363683 1.894399 0.361522 2 6 0 0.788076 0.944116 0.310984 3 6 0 0.537965 -0.343598 0.829496 4 6 0 -0.817361 -0.614079 1.355240 5 1 0 2.125942 2.181421 -0.855768 6 1 0 -0.206489 2.832260 -0.201191 7 6 0 1.942863 1.188818 -0.447376 8 6 0 1.458793 -1.377644 0.584557 9 1 0 -1.137843 0.069264 2.154259 10 6 0 2.578291 -1.137894 -0.209581 11 6 0 2.824770 0.144282 -0.723775 12 1 0 1.266436 -2.376661 0.971407 13 1 0 3.260223 -1.954244 -0.445850 14 1 0 3.696465 0.316673 -1.352051 15 16 0 -1.970734 -0.287955 -0.154993 16 8 0 -1.503083 1.293153 -0.324024 17 8 0 -1.734784 -1.340025 -1.125658 18 1 0 -0.700807 2.130615 1.387640 19 1 0 -0.960100 -1.636124 1.725257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494035 0.000000 3 C 2.457763 1.410538 0.000000 4 C 2.736011 2.468981 1.478673 0.000000 5 H 2.786110 2.163820 3.426005 4.622381 0.000000 6 H 1.104961 2.194668 3.420907 3.830521 2.508445 7 C 2.544074 1.403041 2.439763 3.757485 1.088835 8 C 3.751989 2.432133 1.406118 2.521480 3.896994 9 H 2.672892 2.805743 2.175726 1.099135 4.916682 10 C 4.263351 2.794749 2.423534 3.775380 3.411749 11 C 3.795656 2.420451 2.807162 4.261752 2.157711 12 H 4.612071 3.419437 2.164290 2.756127 4.985321 13 H 5.347578 3.883915 3.410480 4.654745 4.307940 14 H 4.680849 3.408533 3.895026 5.345123 2.487996 15 S 2.758998 3.057150 2.695531 1.928064 4.834424 16 O 1.459350 2.403013 2.859273 2.632047 3.773804 17 O 3.814855 3.694058 3.159253 2.742903 5.232459 18 H 1.105608 2.187176 2.822731 2.747359 3.609151 19 H 3.831459 3.422561 2.171914 1.096296 5.546079 6 7 8 9 10 6 H 0.000000 7 C 2.716841 0.000000 8 C 4.594981 2.808191 0.000000 9 H 3.748295 4.184813 3.361551 0.000000 10 C 4.849452 2.423614 1.393345 4.566686 0.000000 11 C 4.084954 1.394708 2.427732 4.898062 1.403254 12 H 5.538714 3.896555 1.088435 3.627981 2.156442 13 H 5.915113 3.407972 2.153916 5.495283 1.089624 14 H 4.783900 2.157357 3.410034 5.977119 2.161322 15 S 3.584750 4.193160 3.673692 2.480717 4.628067 16 O 2.016208 3.449732 4.090402 2.788045 4.751916 17 O 4.538533 4.514444 3.622869 3.619432 4.413917 18 H 1.805835 3.353097 4.197224 2.242293 4.897627 19 H 4.923981 4.596502 2.686829 1.767480 4.063501 11 12 13 14 15 11 C 0.000000 12 H 3.414264 0.000000 13 H 2.161174 2.482386 0.000000 14 H 1.088256 4.307847 2.483660 0.000000 15 S 4.848422 4.013819 5.497638 5.823716 0.000000 16 O 4.495556 4.776601 5.766239 5.389402 1.657459 17 O 4.811882 3.805209 5.078335 5.682813 1.450764 18 H 4.564349 4.935467 5.978086 5.489288 3.137182 19 H 4.846942 2.464579 4.756683 5.913276 2.524734 16 17 18 19 16 O 0.000000 17 O 2.762233 0.000000 18 H 2.067555 4.408074 0.000000 19 H 3.615943 2.969095 3.790718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697045 0.8548273 0.7098806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7554223821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000097 -0.000081 -0.000221 Rot= 1.000000 -0.000036 0.000058 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650433636438E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-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 -0.001877372 -0.000462360 -0.005166746 2 6 -0.003241592 -0.003043435 -0.005728266 3 6 -0.003166325 -0.003348530 -0.006424778 4 6 -0.006454383 -0.002867050 -0.010146770 5 1 -0.000006340 0.000072477 0.000259067 6 1 0.000146101 -0.000051032 -0.000474378 7 6 -0.000914182 0.000227703 0.001012565 8 6 0.000105829 -0.000694555 0.000759647 9 1 0.000058750 -0.000675407 -0.000196559 10 6 0.001631287 0.000948268 0.002036993 11 6 0.000766347 0.000575263 0.002476291 12 1 0.000207704 -0.000034057 0.000198354 13 1 0.000215521 0.000115102 0.000284905 14 1 0.000105103 0.000175026 0.000297344 15 16 0.004034721 -0.002817670 0.021564406 16 8 0.002148645 0.005579585 -0.001265074 17 8 0.006243072 0.006428861 0.001844815 18 1 0.000451920 0.000296412 -0.000326825 19 1 -0.000454803 -0.000424601 -0.001004990 ------------------------------------------------------------------- Cartesian Forces: Max 0.021564406 RMS 0.004037941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002026 at pt 33 Maximum DWI gradient std dev = 0.004018319 at pt 35 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 = 0.26439 NET REACTION COORDINATE UP TO THIS POINT = 4.24902 # 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 -0.365414 1.894547 0.353123 2 6 0 0.782667 0.938977 0.301312 3 6 0 0.532551 -0.349308 0.818285 4 6 0 -0.826423 -0.619821 1.340438 5 1 0 2.126252 2.182854 -0.850620 6 1 0 -0.202783 2.831568 -0.210836 7 6 0 1.941604 1.188983 -0.446106 8 6 0 1.459021 -1.379149 0.585354 9 1 0 -1.135923 0.055410 2.152660 10 6 0 2.581318 -1.136351 -0.205662 11 6 0 2.826457 0.145339 -0.719348 12 1 0 1.270626 -2.377608 0.975353 13 1 0 3.265705 -1.951542 -0.438777 14 1 0 3.699628 0.320105 -1.345012 15 16 0 -1.969301 -0.289370 -0.141812 16 8 0 -1.502173 1.299246 -0.326407 17 8 0 -1.726340 -1.331199 -1.123521 18 1 0 -0.692868 2.136748 1.381304 19 1 0 -0.967207 -1.645474 1.706308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494619 0.000000 3 C 2.461220 1.410496 0.000000 4 C 2.740322 2.469576 1.480754 0.000000 5 H 2.782178 2.163192 3.425927 4.623204 0.000000 6 H 1.105670 2.194381 3.423124 3.835031 2.500911 7 C 2.541440 1.401524 2.439355 3.758388 1.088810 8 C 3.754941 2.431429 1.404698 2.523884 3.898088 9 H 2.685972 2.808766 2.174432 1.100650 4.918078 10 C 4.264013 2.792697 2.421849 3.777556 3.411771 11 C 3.794464 2.418405 2.805529 4.262830 2.158469 12 H 4.616829 3.419383 2.164123 2.760565 4.986391 13 H 5.348320 3.881792 3.408444 4.656673 4.308271 14 H 4.678364 3.406178 3.893372 5.346049 2.487925 15 S 2.754434 3.046067 2.680419 1.900640 4.836099 16 O 1.452021 2.396731 2.857998 2.630176 3.771078 17 O 3.799741 3.671371 3.136449 2.717904 5.221639 18 H 1.105913 2.185919 2.828271 2.760105 3.595977 19 H 3.837319 3.422786 2.172075 1.098020 5.546483 6 7 8 9 10 6 H 0.000000 7 C 2.711426 0.000000 8 C 4.596264 2.809288 0.000000 9 H 3.763498 4.184464 3.353825 0.000000 10 C 4.847228 2.423680 1.394348 4.560686 0.000000 11 C 4.080527 1.395285 2.428207 4.894585 1.402389 12 H 5.541976 3.897606 1.088354 3.618992 2.157181 13 H 5.912740 3.408254 2.154201 5.487962 1.089616 14 H 4.777301 2.157227 3.410879 5.973803 2.161018 15 S 3.586865 4.192052 3.670120 2.465359 4.629210 16 O 2.012407 3.447620 4.095580 2.797685 4.756218 17 O 4.525798 4.501557 3.615118 3.606194 4.408667 18 H 1.804957 3.343371 4.198297 2.263461 4.894071 19 H 4.929878 4.596544 2.685899 1.766551 4.062865 11 12 13 14 15 11 C 0.000000 12 H 3.414365 0.000000 13 H 2.160687 2.482264 0.000000 14 H 1.088313 4.308341 2.483934 0.000000 15 S 4.849929 4.013219 5.500572 5.827169 0.000000 16 O 4.496992 4.785630 5.771733 5.390269 1.666129 17 O 4.803278 3.805529 5.076831 5.676001 1.451961 18 H 4.556764 4.939587 5.974706 5.479691 3.136114 19 H 4.845896 2.465403 4.755272 5.912141 2.501752 16 17 18 19 16 O 0.000000 17 O 2.757695 0.000000 18 H 2.067042 4.401008 0.000000 19 H 3.617941 2.946690 3.806061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774864 0.8571453 0.7102048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9828789849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000216 -0.000118 -0.000151 Rot= 1.000000 -0.000039 0.000073 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667239253612E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-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 -0.000369573 0.000370702 -0.004057719 2 6 -0.002616125 -0.002499150 -0.004793020 3 6 -0.002636708 -0.002861248 -0.005652565 4 6 -0.003448738 -0.003193976 -0.005920250 5 1 0.000023536 0.000048080 0.000209699 6 1 0.000168084 -0.000030336 -0.000412442 7 6 -0.000502882 -0.000045627 0.000429212 8 6 0.000129479 -0.000872970 0.000143216 9 1 0.000145286 -0.000645159 -0.000033660 10 6 0.001640393 0.000712597 0.002173989 11 6 0.001041911 0.000570376 0.002309106 12 1 0.000169186 -0.000037611 0.000150335 13 1 0.000269827 0.000128429 0.000349040 14 1 0.000170499 0.000138849 0.000337561 15 16 0.000281229 -0.001350835 0.016426830 16 8 -0.000404754 0.003460662 -0.001913079 17 8 0.005847947 0.006295189 0.001278226 18 1 0.000304565 0.000245609 -0.000302276 19 1 -0.000213164 -0.000433579 -0.000722205 ------------------------------------------------------------------- Cartesian Forces: Max 0.016426830 RMS 0.003072400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001037 at pt 33 Maximum DWI gradient std dev = 0.003713263 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 = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 4.51359 # 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 -0.365947 1.895345 0.344100 2 6 0 0.777140 0.933602 0.290934 3 6 0 0.527179 -0.355412 0.806149 4 6 0 -0.831981 -0.627392 1.330225 5 1 0 2.127120 2.183877 -0.845845 6 1 0 -0.198695 2.830523 -0.222302 7 6 0 1.940748 1.188610 -0.445635 8 6 0 1.459400 -1.381315 0.585057 9 1 0 -1.130952 0.038992 2.154880 10 6 0 2.585388 -1.134895 -0.200555 11 6 0 2.829298 0.146534 -0.714026 12 1 0 1.274733 -2.379015 0.978545 13 1 0 3.273934 -1.948065 -0.428481 14 1 0 3.705262 0.323662 -1.335188 15 16 0 -1.970328 -0.289977 -0.129165 16 8 0 -1.504069 1.304149 -0.329629 17 8 0 -1.716471 -1.320262 -1.121841 18 1 0 -0.685813 2.143150 1.373432 19 1 0 -0.970440 -1.657189 1.689454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494799 0.000000 3 C 2.465172 1.410491 0.000000 4 C 2.748423 2.471051 1.481872 0.000000 5 H 2.777517 2.162845 3.425913 4.625450 0.000000 6 H 1.106048 2.194077 3.425607 3.842989 2.493265 7 C 2.538503 1.400552 2.439087 3.760261 1.088788 8 C 3.758517 2.431219 1.403707 2.524698 3.899221 9 H 2.703738 2.813438 2.173483 1.101593 4.921373 10 C 4.264901 2.791058 2.420180 3.778791 3.411840 11 C 3.793094 2.416769 2.804039 4.264140 2.158980 12 H 4.622175 3.419625 2.164145 2.762265 4.987478 13 H 5.349525 3.880147 3.406687 4.657871 4.308401 14 H 4.675996 3.404438 3.891873 5.347476 2.488049 15 S 2.752027 3.036808 2.667702 1.881356 4.839696 16 O 1.448705 2.392972 2.858339 2.633945 3.771727 17 O 3.783256 3.646084 3.111598 2.697224 5.208488 18 H 1.106004 2.185186 2.834779 2.774731 3.583217 19 H 3.846542 3.423753 2.172029 1.099408 5.547648 6 7 8 9 10 6 H 0.000000 7 C 2.706099 0.000000 8 C 4.597900 2.810433 0.000000 9 H 3.783218 4.185646 3.345376 0.000000 10 C 4.845217 2.423695 1.394905 4.553819 0.000000 11 C 4.076067 1.395520 2.428695 4.891397 1.401857 12 H 5.545476 3.898693 1.088274 3.608025 2.157760 13 H 5.910715 3.408285 2.154298 5.479523 1.089629 14 H 4.771136 2.157070 3.411478 5.970810 2.160763 15 S 3.589551 4.193195 3.669355 2.455532 4.633955 16 O 2.011302 3.448705 4.102501 2.812939 4.763324 17 O 4.510191 4.486306 3.606020 3.595456 4.403308 18 H 1.804476 3.334513 4.200634 2.288294 4.891193 19 H 4.938619 4.596976 2.683266 1.766187 4.060645 11 12 13 14 15 11 C 0.000000 12 H 3.414654 0.000000 13 H 2.160227 2.482387 0.000000 14 H 1.088361 4.308746 2.483727 0.000000 15 S 4.854793 4.015161 5.508279 5.834669 0.000000 16 O 4.501766 4.795701 5.780655 5.395334 1.672967 17 O 4.793936 3.805243 5.077305 5.669496 1.453044 18 H 4.549721 4.944659 5.971978 5.470713 3.134945 19 H 4.844393 2.463174 4.752364 5.910534 2.485240 16 17 18 19 16 O 0.000000 17 O 2.749590 0.000000 18 H 2.067337 4.391339 0.000000 19 H 3.623669 2.928047 3.824063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848932 0.8585657 0.7101047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1436256424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000345 -0.000173 -0.000072 Rot= 1.000000 -0.000029 0.000079 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680354001295E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180947 0.000245742 -0.003582344 2 6 -0.002048681 -0.002041648 -0.004022402 3 6 -0.001887890 -0.002344289 -0.004596340 4 6 -0.001426522 -0.003066018 -0.002877420 5 1 0.000027540 0.000014271 0.000135134 6 1 0.000115286 -0.000058035 -0.000396304 7 6 -0.000259935 -0.000275452 0.000022711 8 6 0.000187808 -0.000898425 -0.000347622 9 1 0.000227867 -0.000584400 0.000086004 10 6 0.001763433 0.000504663 0.002128241 11 6 0.001323062 0.000468206 0.002179727 12 1 0.000121210 -0.000045286 0.000071326 13 1 0.000293940 0.000125522 0.000374919 14 1 0.000212232 0.000115629 0.000358683 15 16 -0.002275832 -0.000187557 0.012167114 16 8 -0.001549840 0.002171306 -0.001626026 17 8 0.005183560 0.006044453 0.000706438 18 1 0.000218375 0.000197968 -0.000287566 19 1 -0.000044667 -0.000386650 -0.000494271 ------------------------------------------------------------------- Cartesian Forces: Max 0.012167114 RMS 0.002412042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.003716827 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 = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 4.77819 # 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 -0.366600 1.895536 0.334193 2 6 0 0.771864 0.928162 0.280251 3 6 0 0.522704 -0.361459 0.794448 4 6 0 -0.834358 -0.635683 1.324424 5 1 0 2.127969 2.183982 -0.842692 6 1 0 -0.195717 2.828129 -0.235928 7 6 0 1.940225 1.187573 -0.446029 8 6 0 1.460080 -1.383887 0.583588 9 1 0 -1.123023 0.021722 2.160393 10 6 0 2.590723 -1.133645 -0.194623 11 6 0 2.833496 0.147697 -0.707853 12 1 0 1.278198 -2.381001 0.979675 13 1 0 3.284464 -1.944272 -0.415798 14 1 0 3.713296 0.327427 -1.322879 15 16 0 -1.973567 -0.289743 -0.117629 16 8 0 -1.508191 1.307844 -0.332559 17 8 0 -1.706095 -1.307559 -1.120954 18 1 0 -0.679381 2.149378 1.364288 19 1 0 -0.970329 -1.669644 1.675511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494932 0.000000 3 C 2.469155 1.410533 0.000000 4 C 2.757975 2.473026 1.482460 0.000000 5 H 2.773290 2.162662 3.425840 4.628421 0.000000 6 H 1.106331 2.193747 3.428013 3.852344 2.486484 7 C 2.536021 1.399944 2.438780 3.762588 1.088770 8 C 3.762124 2.431302 1.403031 2.524498 3.900006 9 H 2.723667 2.819071 2.172798 1.101977 4.925732 10 C 4.266303 2.790126 2.418933 3.779768 3.411859 11 C 3.792284 2.415741 2.802839 4.265792 2.159260 12 H 4.627179 3.419961 2.164170 2.761862 4.988207 13 H 5.351344 3.879243 3.405482 4.658913 4.308387 14 H 4.674442 3.403371 3.890696 5.349481 2.488099 15 S 2.749896 3.029685 2.658645 1.870024 4.844339 16 O 1.446780 2.391306 2.860289 2.641390 3.774853 17 O 3.764507 3.619683 3.087298 2.681644 5.193104 18 H 1.106058 2.184632 2.841484 2.789654 3.571159 19 H 3.856700 3.424994 2.171812 1.100376 5.548985 6 7 8 9 10 6 H 0.000000 7 C 2.701447 0.000000 8 C 4.599386 2.811238 0.000000 9 H 3.805019 4.187616 3.336836 0.000000 10 C 4.843718 2.423717 1.395202 4.546744 0.000000 11 C 4.072291 1.395646 2.428959 4.888430 1.401492 12 H 5.548437 3.899440 1.088211 3.596253 2.158147 13 H 5.909299 3.408276 2.154340 5.470634 1.089638 14 H 4.766063 2.156965 3.411773 5.967966 2.160523 15 S 3.591082 4.196197 3.671347 2.451493 4.642288 16 O 2.010770 3.452378 4.110399 2.831479 4.772943 17 O 4.490927 4.469547 3.596659 3.588063 4.398974 18 H 1.804252 3.326357 4.203660 2.314632 4.888970 19 H 4.948089 4.597385 2.679709 1.766110 4.057806 11 12 13 14 15 11 C 0.000000 12 H 3.414824 0.000000 13 H 2.159862 2.482576 0.000000 14 H 1.088397 4.308949 2.483406 0.000000 15 S 4.862876 4.018882 5.520259 5.845847 0.000000 16 O 4.509660 4.805570 5.792472 5.404247 1.677811 17 O 4.785008 3.804067 5.080189 5.664252 1.454012 18 H 4.543215 4.950190 5.969820 5.462233 3.133736 19 H 4.842751 2.458880 4.748922 5.908890 2.475069 16 17 18 19 16 O 0.000000 17 O 2.738806 0.000000 18 H 2.067462 4.379610 0.000000 19 H 3.631401 2.914220 3.842713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922478 0.8589637 0.7096074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2473643002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000436 -0.000219 -0.000030 Rot= 1.000000 -0.000010 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691094343247E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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=1.30D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276301 -0.000084819 -0.003261379 2 6 -0.001588248 -0.001723692 -0.003417216 3 6 -0.001227929 -0.001898295 -0.003551284 4 6 -0.000381921 -0.002601387 -0.001263432 5 1 0.000014953 -0.000016159 0.000057548 6 1 0.000056731 -0.000092977 -0.000386033 7 6 -0.000125544 -0.000456737 -0.000255659 8 6 0.000289960 -0.000838830 -0.000637627 9 1 0.000257615 -0.000490580 0.000126483 10 6 0.001877854 0.000346918 0.001987493 11 6 0.001542156 0.000375919 0.002083805 12 1 0.000081943 -0.000055755 -0.000004017 13 1 0.000290790 0.000113933 0.000364475 14 1 0.000231027 0.000104204 0.000364269 15 16 -0.003421158 0.000421797 0.009232478 16 8 -0.002166418 0.001313841 -0.001063695 17 8 0.004340924 0.005735134 0.000236742 18 1 0.000172315 0.000156150 -0.000272034 19 1 0.000031251 -0.000308665 -0.000340917 ------------------------------------------------------------------- Cartesian Forces: Max 0.009232478 RMS 0.001999100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 32 Maximum DWI gradient std dev = 0.003861684 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 = 0.26499 NET REACTION COORDINATE UP TO THIS POINT = 5.04318 # 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 -0.367653 1.894756 0.323637 2 6 0 0.767056 0.922699 0.269561 3 6 0 0.519392 -0.367219 0.783915 4 6 0 -0.834723 -0.643566 1.321341 5 1 0 2.128321 2.182992 -0.841820 6 1 0 -0.194180 2.824178 -0.251353 7 6 0 1.939950 1.185873 -0.447256 8 6 0 1.461199 -1.386628 0.581257 9 1 0 -1.113479 0.005537 2.167177 10 6 0 2.597212 -1.132608 -0.188202 11 6 0 2.838984 0.148804 -0.700946 12 1 0 1.280971 -2.383560 0.978460 13 1 0 3.296459 -1.940504 -0.401874 14 1 0 3.723296 0.331485 -1.308633 15 16 0 -1.978152 -0.289015 -0.107155 16 8 0 -1.514191 1.310429 -0.334504 17 8 0 -1.696183 -1.293594 -1.120995 18 1 0 -0.673155 2.155235 1.354343 19 1 0 -0.968505 -1.681229 1.664261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495119 0.000000 3 C 2.472901 1.410598 0.000000 4 C 2.767064 2.474899 1.482843 0.000000 5 H 2.769704 2.162533 3.425674 4.631234 0.000000 6 H 1.106585 2.193387 3.430157 3.861205 2.480682 7 C 2.534131 1.399560 2.438413 3.764783 1.088766 8 C 3.765441 2.431457 1.402592 2.524108 3.900306 9 H 2.742999 2.824631 2.172241 1.102033 4.929974 10 C 4.268177 2.789858 2.418298 3.781013 3.411786 11 C 3.792181 2.415302 2.802070 4.267742 2.159354 12 H 4.631495 3.420233 2.164135 2.760672 4.988468 13 H 5.353625 3.879000 3.404911 4.660277 4.308285 14 H 4.673755 3.402879 3.889980 5.351918 2.487958 15 S 2.747389 3.024290 2.652894 1.863796 4.849090 16 O 1.445384 2.391509 2.863708 2.649829 3.779766 17 O 3.743999 3.593487 3.065229 2.670141 5.176043 18 H 1.106136 2.184056 2.847864 2.803655 3.559800 19 H 3.866001 3.426047 2.171513 1.101016 5.550042 6 7 8 9 10 6 H 0.000000 7 C 2.697579 0.000000 8 C 4.600478 2.811548 0.000000 9 H 3.826112 4.189496 3.328998 0.000000 10 C 4.842728 2.423728 1.395392 4.540089 0.000000 11 C 4.069379 1.395755 2.428968 4.885552 1.401206 12 H 5.550589 3.899714 1.088175 3.585279 2.158348 13 H 5.908418 3.408285 2.154416 5.462110 1.089632 14 H 4.762139 2.156912 3.411845 5.965055 2.160325 15 S 3.591005 4.200295 3.675295 2.450919 4.653189 16 O 2.010169 3.458224 4.118941 2.849863 4.784712 17 O 4.468594 4.452318 3.588227 3.583205 4.396505 18 H 1.804207 3.318695 4.206889 2.340039 4.887193 19 H 4.956595 4.597595 2.676405 1.766103 4.055482 11 12 13 14 15 11 C 0.000000 12 H 3.414772 0.000000 13 H 2.159614 2.482702 0.000000 14 H 1.088423 4.308969 2.483211 0.000000 15 S 4.873301 4.023376 5.534961 5.859614 0.000000 16 O 4.520374 4.814806 5.806501 5.416505 1.680824 17 O 4.777519 3.802523 5.085479 5.660993 1.454839 18 H 4.537080 4.955861 5.968016 5.454015 3.132627 19 H 4.841507 2.454330 4.746162 5.907800 2.468918 16 17 18 19 16 O 0.000000 17 O 2.726284 0.000000 18 H 2.067182 4.366728 0.000000 19 H 3.639072 2.904725 3.860276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999078 0.8584678 0.7087863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3119228105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700281834781E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-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=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343111 -0.000332661 -0.002968848 2 6 -0.001232735 -0.001501772 -0.002949390 3 6 -0.000756019 -0.001557459 -0.002736016 4 6 0.000064961 -0.002043756 -0.000587918 5 1 -0.000000103 -0.000037956 -0.000005471 6 1 0.000016310 -0.000117957 -0.000369863 7 6 -0.000044074 -0.000575769 -0.000441287 8 6 0.000391194 -0.000749767 -0.000735772 9 1 0.000245746 -0.000383042 0.000116197 10 6 0.001911007 0.000250117 0.001833356 11 6 0.001664513 0.000317745 0.001993125 12 1 0.000058493 -0.000061956 -0.000052402 13 1 0.000272653 0.000099923 0.000337069 14 1 0.000233412 0.000097489 0.000359080 15 16 -0.003636425 0.000553694 0.007308167 16 8 -0.002498676 0.000788355 -0.000474981 17 8 0.003450902 0.005360178 -0.000131155 18 1 0.000151408 0.000126500 -0.000254955 19 1 0.000050547 -0.000231907 -0.000238935 ------------------------------------------------------------------- Cartesian Forces: Max 0.007308167 RMS 0.001716327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004230888 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 = 0.26536 NET REACTION COORDINATE UP TO THIS POINT = 5.30854 # 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 -0.368963 1.893160 0.312667 2 6 0 0.762753 0.917209 0.258909 3 6 0 0.517103 -0.372675 0.774495 4 6 0 -0.834023 -0.650515 1.319492 5 1 0 2.128092 2.181014 -0.843202 6 1 0 -0.193789 2.818892 -0.268188 7 6 0 1.939881 1.183618 -0.449226 8 6 0 1.462798 -1.389397 0.578503 9 1 0 -1.103414 -0.008456 2.173627 10 6 0 2.604600 -1.131707 -0.181408 11 6 0 2.845546 0.149883 -0.693420 12 1 0 1.283352 -2.386523 0.975535 13 1 0 3.309292 -1.936861 -0.387312 14 1 0 3.734787 0.335826 -1.292899 15 16 0 -1.983350 -0.288204 -0.097496 16 8 0 -1.521709 1.312230 -0.335084 17 8 0 -1.687374 -1.278818 -1.122006 18 1 0 -0.666613 2.160916 1.343931 19 1 0 -0.966118 -1.691183 1.655287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495377 0.000000 3 C 2.476370 1.410664 0.000000 4 C 2.774935 2.476346 1.483159 0.000000 5 H 2.766618 2.162407 3.425427 4.633457 0.000000 6 H 1.106823 2.192990 3.432005 3.868774 2.475614 7 C 2.532724 1.399307 2.437998 3.766557 1.088779 8 C 3.768448 2.431591 1.402311 2.523964 3.900217 9 H 2.760206 2.829413 2.171705 1.101979 4.933322 10 C 4.270364 2.790042 2.418165 3.782641 3.411620 11 C 3.792662 2.415314 2.801693 4.269857 2.159321 12 H 4.635216 3.420413 2.164057 2.759585 4.988365 13 H 5.356173 3.879198 3.404819 4.662073 4.308127 14 H 4.673745 3.402808 3.889676 5.354576 2.487653 15 S 2.744600 3.020120 2.649484 1.860128 4.853562 16 O 1.444260 2.393248 2.868244 2.657612 3.786029 17 O 3.722626 3.568274 3.045904 2.661557 5.158095 18 H 1.106252 2.183384 2.853861 2.816518 3.548848 19 H 3.873854 3.426744 2.171222 1.101453 5.550720 6 7 8 9 10 6 H 0.000000 7 C 2.694336 0.000000 8 C 4.601181 2.811448 0.000000 9 H 3.844968 4.190709 3.322177 0.000000 10 C 4.842081 2.423697 1.395558 4.534010 0.000000 11 C 4.067184 1.395875 2.428819 4.882551 1.400958 12 H 5.552040 3.899600 1.088162 3.575931 2.158420 13 H 5.907872 3.408299 2.154544 5.454276 1.089615 14 H 4.759135 2.156901 3.411814 5.961839 2.160182 15 S 3.589667 4.204963 3.680426 2.451642 4.665600 16 O 2.009447 3.465859 4.128040 2.865801 4.798216 17 O 4.444213 4.435448 3.581555 3.579949 4.396295 18 H 1.804278 3.311243 4.210106 2.363339 4.885577 19 H 4.963570 4.597639 2.673980 1.766097 4.054195 11 12 13 14 15 11 C 0.000000 12 H 3.414559 0.000000 13 H 2.159459 2.482737 0.000000 14 H 1.088440 4.308887 2.483191 0.000000 15 S 4.885210 4.028111 5.551047 5.874988 0.000000 16 O 4.533472 4.823574 5.822190 5.431530 1.682542 17 O 4.772026 3.801565 5.093080 5.660044 1.455521 18 H 4.531038 4.961581 5.966305 5.445746 3.132044 19 H 4.840943 2.450648 4.744650 5.907544 2.464825 16 17 18 19 16 O 0.000000 17 O 2.712973 0.000000 18 H 2.066531 4.353685 0.000000 19 H 3.645648 2.898899 3.876251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079680 0.8572810 0.7077030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3501573454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000494 -0.000227 -0.000048 Rot= 1.000000 0.000043 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708319147659E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343063 -0.000454653 -0.002689066 2 6 -0.000962943 -0.001326120 -0.002593945 3 6 -0.000446611 -0.001300269 -0.002174606 4 6 0.000240873 -0.001552150 -0.000345107 5 1 -0.000009530 -0.000051489 -0.000048006 6 1 -0.000007341 -0.000131728 -0.000349256 7 6 0.000017214 -0.000631387 -0.000556661 8 6 0.000465967 -0.000653432 -0.000703321 9 1 0.000218393 -0.000283988 0.000088415 10 6 0.001864548 0.000198817 0.001702777 11 6 0.001687816 0.000280957 0.001888583 12 1 0.000047730 -0.000060779 -0.000071811 13 1 0.000249343 0.000087527 0.000308389 14 1 0.000224315 0.000090735 0.000346020 15 16 -0.003423722 0.000424851 0.005952349 16 8 -0.002622252 0.000503394 0.000069773 17 8 0.002603922 0.004920864 -0.000419577 18 1 0.000145689 0.000109084 -0.000238432 19 1 0.000049650 -0.000170235 -0.000166521 ------------------------------------------------------------------- Cartesian Forces: Max 0.005952349 RMS 0.001494760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004560916 at pt 36 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 = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 5.57407 # 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 -0.370310 1.891047 0.301437 2 6 0 0.758915 0.911711 0.248206 3 6 0 0.515595 -0.377856 0.765842 4 6 0 -0.832746 -0.656480 1.318065 5 1 0 2.127478 2.178267 -0.846462 6 1 0 -0.194183 2.812580 -0.286195 7 6 0 1.940026 1.180959 -0.451830 8 6 0 1.464860 -1.392104 0.575709 9 1 0 -1.093349 -0.019984 2.178999 10 6 0 2.612641 -1.130855 -0.174221 11 6 0 2.852907 0.150949 -0.685404 12 1 0 1.285673 -2.389641 0.971816 13 1 0 3.322629 -1.933305 -0.372218 14 1 0 3.747322 0.340344 -1.276059 15 16 0 -1.988737 -0.287583 -0.088507 16 8 0 -1.530391 1.313580 -0.334069 17 8 0 -1.680041 -1.263615 -1.123988 18 1 0 -0.659285 2.166762 1.333234 19 1 0 -0.963594 -1.699426 1.648254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495688 0.000000 3 C 2.479601 1.410722 0.000000 4 C 2.781595 2.477338 1.483443 0.000000 5 H 2.763894 2.162273 3.425122 4.635071 0.000000 6 H 1.107048 2.192552 3.433577 3.875021 2.471105 7 C 2.531657 1.399131 2.437547 3.767887 1.088805 8 C 3.771227 2.431704 1.402125 2.524129 3.899896 9 H 2.774899 2.833179 2.171126 1.101929 4.935529 10 C 4.272720 2.790487 2.418331 3.784526 3.411390 11 C 3.793537 2.415613 2.801567 4.271986 2.159214 12 H 4.638532 3.420528 2.163960 2.758883 4.988041 13 H 5.358850 3.879648 3.405003 4.664170 4.307937 14 H 4.674191 3.403001 3.889631 5.357252 2.487249 15 S 2.741860 3.016832 2.647592 1.857645 4.857791 16 O 1.443303 2.396135 2.873468 2.664092 3.793446 17 O 3.701233 3.544498 3.029330 2.655210 5.140114 18 H 1.106404 2.182597 2.859608 2.828606 3.537973 19 H 3.880386 3.427129 2.170990 1.101764 5.551111 6 7 8 9 10 6 H 0.000000 7 C 2.691555 0.000000 8 C 4.601595 2.811099 0.000000 9 H 3.861231 4.191049 3.316276 0.000000 10 C 4.841640 2.423626 1.395725 4.528360 0.000000 11 C 4.065514 1.396004 2.428599 4.879237 1.400734 12 H 5.552988 3.899248 1.088158 3.568237 2.158423 13 H 5.907520 3.408309 2.154709 5.447052 1.089593 14 H 4.756810 2.156920 3.411752 5.958133 2.160086 15 S 3.587551 4.209965 3.686256 2.452532 4.678796 16 O 2.008668 3.474946 4.137626 2.878351 4.813058 17 O 4.418715 4.419573 3.577133 3.577784 4.398500 18 H 1.804425 3.303737 4.213236 2.384447 4.883871 19 H 4.969133 4.597606 2.672487 1.766083 4.053905 11 12 13 14 15 11 C 0.000000 12 H 3.414264 0.000000 13 H 2.159361 2.482712 0.000000 14 H 1.088449 4.308767 2.483299 0.000000 15 S 4.897970 4.032951 5.567720 5.891260 0.000000 16 O 4.548455 4.832121 5.839137 5.448741 1.683480 17 O 4.768748 3.802076 5.102974 5.661455 1.456074 18 H 4.524808 4.967322 5.964458 5.437130 3.132507 19 H 4.841025 2.448095 4.744335 5.908045 2.461820 16 17 18 19 16 O 0.000000 17 O 2.699685 0.000000 18 H 2.065585 4.341355 0.000000 19 H 3.650899 2.896300 3.890918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8163081 0.8555709 0.7063962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3677829463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000507 -0.000202 -0.000065 Rot= 1.000000 0.000072 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715420620446E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-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=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-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 -0.000297299 -0.000482009 -0.002425405 2 6 -0.000757140 -0.001171937 -0.002320958 3 6 -0.000250925 -0.001096577 -0.001799871 4 6 0.000308546 -0.001176976 -0.000273621 5 1 -0.000012071 -0.000058528 -0.000072530 6 1 -0.000020793 -0.000137709 -0.000326800 7 6 0.000071166 -0.000638222 -0.000620129 8 6 0.000512935 -0.000554720 -0.000600091 9 1 0.000189309 -0.000204800 0.000059654 10 6 0.001767625 0.000174122 0.001600619 11 6 0.001633478 0.000251988 0.001763777 12 1 0.000044282 -0.000054022 -0.000070413 13 1 0.000225479 0.000078228 0.000284487 14 1 0.000207634 0.000082531 0.000326531 15 16 -0.003061453 0.000211408 0.004899384 16 8 -0.002600078 0.000362116 0.000549104 17 8 0.001846246 0.004440185 -0.000634856 18 1 0.000147768 0.000099954 -0.000224157 19 1 0.000045291 -0.000125033 -0.000114726 ------------------------------------------------------------------- Cartesian Forces: Max 0.004899384 RMS 0.001308938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005030454 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 5.83966 # 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 -0.371510 1.888685 0.290047 2 6 0 0.755496 0.906251 0.237359 3 6 0 0.514661 -0.382772 0.757641 4 6 0 -0.831112 -0.661627 1.316654 5 1 0 2.126750 2.174968 -0.851165 6 1 0 -0.195110 2.805494 -0.305245 7 6 0 1.940414 1.178037 -0.454969 8 6 0 1.467355 -1.394665 0.573165 9 1 0 -1.083506 -0.029291 2.183075 10 6 0 2.621147 -1.129986 -0.166577 11 6 0 2.860806 0.151994 -0.677047 12 1 0 1.288184 -2.392664 0.968112 13 1 0 3.336307 -1.929764 -0.356485 14 1 0 3.760494 0.344902 -1.258493 15 16 0 -1.994094 -0.287277 -0.080155 16 8 0 -1.539926 1.314714 -0.331307 17 8 0 -1.674388 -1.248313 -1.126883 18 1 0 -0.650840 2.173069 1.322341 19 1 0 -0.960985 -1.706211 1.642776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496026 0.000000 3 C 2.482631 1.410771 0.000000 4 C 2.787337 2.477992 1.483698 0.000000 5 H 2.761453 2.162144 3.424780 4.636233 0.000000 6 H 1.107262 2.192075 3.434900 3.880204 2.467108 7 C 2.530822 1.399006 2.437071 3.768868 1.088837 8 C 3.773853 2.431815 1.401993 2.524494 3.899462 9 H 2.787315 2.836014 2.170472 1.101924 4.936711 10 C 4.275146 2.791071 2.418634 3.786479 3.411130 11 C 3.794632 2.416066 2.801553 4.274001 2.159070 12 H 4.641584 3.420614 2.163863 2.758511 4.987607 13 H 5.361573 3.880235 3.405312 4.666363 4.307733 14 H 4.674901 3.403336 3.889696 5.359787 2.486801 15 S 2.739460 3.014228 2.646672 1.855732 4.861941 16 O 1.442470 2.399830 2.878991 2.669104 3.801947 17 O 3.680481 3.522448 3.015382 2.650696 5.122844 18 H 1.106585 2.181695 2.865240 2.840428 3.526916 19 H 3.885954 3.427311 2.170827 1.101989 5.551343 6 7 8 9 10 6 H 0.000000 7 C 2.689144 0.000000 8 C 4.601818 2.810630 0.000000 9 H 3.875176 4.190586 3.311034 0.000000 10 C 4.841336 2.423538 1.395891 4.522925 0.000000 11 C 4.064225 1.396139 2.428352 4.875527 1.400531 12 H 5.553597 3.898778 1.088157 3.561823 2.158394 13 H 5.907300 3.408319 2.154893 5.440213 1.089571 14 H 4.754997 2.156955 3.411679 5.953885 2.160020 15 S 3.585003 4.215209 3.692528 2.453148 4.692342 16 O 2.007894 3.485217 4.147595 2.887349 4.828894 17 O 4.392802 4.405160 3.575211 3.576447 4.403159 18 H 1.804629 3.295985 4.216247 2.403841 4.881900 19 H 4.973614 4.597558 2.671696 1.766068 4.054314 11 12 13 14 15 11 C 0.000000 12 H 3.413938 0.000000 13 H 2.159300 2.482669 0.000000 14 H 1.088453 4.308637 2.483476 0.000000 15 S 4.911140 4.037929 5.584559 5.907911 0.000000 16 O 4.564854 4.840593 5.857040 5.467600 1.683960 17 O 4.767725 3.804652 5.115169 5.665121 1.456517 18 H 4.518180 4.973048 5.962301 5.427961 3.134426 19 H 4.841549 2.446457 4.744865 5.909043 2.459508 16 17 18 19 16 O 0.000000 17 O 2.687030 0.000000 18 H 2.064412 4.330381 0.000000 19 H 3.654883 2.896486 3.904828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247521 0.8534592 0.7048918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3669845539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721730575813E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-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 -0.000231604 -0.000454827 -0.002182330 2 6 -0.000597205 -0.001031276 -0.002099586 3 6 -0.000127526 -0.000927240 -0.001539969 4 6 0.000331317 -0.000912992 -0.000270757 5 1 -0.000009910 -0.000061020 -0.000084479 6 1 -0.000028994 -0.000139442 -0.000303854 7 6 0.000119046 -0.000615469 -0.000647474 8 6 0.000539501 -0.000455797 -0.000466601 9 1 0.000162534 -0.000147515 0.000035259 10 6 0.001646747 0.000163820 0.001518913 11 6 0.001530140 0.000224760 0.001620973 12 1 0.000044256 -0.000044476 -0.000057344 13 1 0.000202674 0.000071819 0.000265541 14 1 0.000186886 0.000073239 0.000301910 15 16 -0.002674317 0.000012216 0.004029184 16 8 -0.002485542 0.000296602 0.000952802 17 8 0.001197681 0.003946219 -0.000779000 18 1 0.000152366 0.000095062 -0.000213026 19 1 0.000041951 -0.000093682 -0.000080160 ------------------------------------------------------------------- Cartesian Forces: Max 0.004029184 RMS 0.001150184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005787509 at pt 72 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 6.10528 # 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 -0.372441 1.886267 0.278567 2 6 0 0.752459 0.900878 0.226337 3 6 0 0.514153 -0.387411 0.749691 4 6 0 -0.829234 -0.666194 1.315027 5 1 0 2.126121 2.171284 -0.856947 6 1 0 -0.196424 2.797807 -0.325247 7 6 0 1.941063 1.174952 -0.458559 8 6 0 1.470259 -1.397002 0.571079 9 1 0 -1.074010 -0.036872 2.185878 10 6 0 2.629984 -1.129051 -0.158429 11 6 0 2.869023 0.153000 -0.668511 12 1 0 1.291048 -2.395390 0.965017 13 1 0 3.350234 -1.926165 -0.339991 14 1 0 3.773948 0.349369 -1.240596 15 16 0 -1.999315 -0.287298 -0.072458 16 8 0 -1.550051 1.315777 -0.326733 17 8 0 -1.670506 -1.233194 -1.130583 18 1 0 -0.641112 2.180037 1.311278 19 1 0 -0.958243 -1.711922 1.638365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496368 0.000000 3 C 2.485481 1.410808 0.000000 4 C 2.792484 2.478449 1.483918 0.000000 5 H 2.759246 2.162033 3.424420 4.637120 0.000000 6 H 1.107465 2.191566 3.435990 3.884617 2.463626 7 C 2.530143 1.398921 2.436580 3.769612 1.088870 8 C 3.776368 2.431940 1.401897 2.524918 3.898984 9 H 2.797945 2.838162 2.169739 1.101972 4.937163 10 C 4.277576 2.791730 2.418978 3.788337 3.410868 11 C 3.795821 2.416592 2.801563 4.275816 2.158908 12 H 4.644458 3.420688 2.163772 2.758301 4.987125 13 H 5.364285 3.880894 3.405661 4.668465 4.307527 14 H 4.675729 3.403740 3.889775 5.362076 2.486341 15 S 2.737576 3.012191 2.646407 1.854121 4.866135 16 O 1.441739 2.404075 2.884524 2.672669 3.811465 17 O 3.660835 3.502321 3.003917 2.647684 5.106832 18 H 1.106787 2.180685 2.870855 2.852444 3.515517 19 H 3.890910 3.427397 2.170719 1.102152 5.551503 6 7 8 9 10 6 H 0.000000 7 C 2.687058 0.000000 8 C 4.601918 2.810117 0.000000 9 H 3.887327 4.189538 3.306181 0.000000 10 C 4.841138 2.423452 1.396045 4.517543 0.000000 11 C 4.063225 1.396272 2.428091 4.871457 1.400349 12 H 5.553976 3.898260 1.088156 3.556207 2.158355 13 H 5.907192 3.408335 2.155079 5.433541 1.089549 14 H 4.753584 2.156997 3.411591 5.949168 2.159968 15 S 3.582204 4.220643 3.699125 2.453362 4.705991 16 O 2.007167 3.496439 4.157825 2.893007 4.845431 17 O 4.366973 4.392518 3.575877 3.575738 4.410232 18 H 1.804883 3.287879 4.219122 2.422192 4.879567 19 H 4.977329 4.597511 2.671311 1.766059 4.055069 11 12 13 14 15 11 C 0.000000 12 H 3.413606 0.000000 13 H 2.159263 2.482632 0.000000 14 H 1.088453 4.308506 2.483683 0.000000 15 S 4.924414 4.043130 5.601351 5.924563 0.000000 16 O 4.582257 4.849044 5.875641 5.487627 1.684145 17 O 4.768896 3.809599 5.129627 5.670863 1.456867 18 H 4.511041 4.978722 5.959734 5.418132 3.138022 19 H 4.842270 2.445371 4.745816 5.910243 2.457703 16 17 18 19 16 O 0.000000 17 O 2.675432 0.000000 18 H 2.063055 4.321167 0.000000 19 H 3.657706 2.898892 3.918534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331461 0.8510348 0.7032110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3489028634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000540 -0.000145 -0.000082 Rot= 1.000000 0.000128 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727362607523E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-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 -0.000164101 -0.000403113 -0.001961940 2 6 -0.000470854 -0.000903574 -0.001906635 3 6 -0.000047607 -0.000783895 -0.001345046 4 6 0.000332035 -0.000737506 -0.000297396 5 1 -0.000005790 -0.000060696 -0.000088830 6 1 -0.000034573 -0.000139351 -0.000280862 7 6 0.000157828 -0.000578390 -0.000651098 8 6 0.000553247 -0.000360222 -0.000326804 9 1 0.000138655 -0.000109378 0.000016248 10 6 0.001519173 0.000161445 0.001447773 11 6 0.001401871 0.000198504 0.001466978 12 1 0.000045577 -0.000034166 -0.000039379 13 1 0.000181436 0.000067591 0.000249805 14 1 0.000164894 0.000063780 0.000273812 15 16 -0.002314815 -0.000132187 0.003293356 16 8 -0.002316089 0.000268993 0.001274042 17 8 0.000663168 0.003463544 -0.000859023 18 1 0.000156180 0.000091624 -0.000205155 19 1 0.000039766 -0.000073001 -0.000059847 ------------------------------------------------------------------- Cartesian Forces: Max 0.003463544 RMS 0.001014697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006853340 at pt 72 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 6.37091 # 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 -0.373036 1.883910 0.267052 2 6 0 0.749779 0.895628 0.215172 3 6 0 0.513976 -0.391767 0.741907 4 6 0 -0.827189 -0.670417 1.313031 5 1 0 2.125701 2.167329 -0.863551 6 1 0 -0.198041 2.789627 -0.346103 7 6 0 1.941968 1.171772 -0.462530 8 6 0 1.473566 -1.399048 0.569594 9 1 0 -1.064957 -0.043307 2.187532 10 6 0 2.639058 -1.128010 -0.149764 11 6 0 2.877379 0.153954 -0.659958 12 1 0 1.294376 -2.397680 0.962920 13 1 0 3.364337 -1.922453 -0.322682 14 1 0 3.787386 0.353653 -1.222748 15 16 0 -2.004356 -0.287589 -0.065444 16 8 0 -1.560535 1.316856 -0.320372 17 8 0 -1.668393 -1.218481 -1.134941 18 1 0 -0.630082 2.187765 1.300037 19 1 0 -0.955330 -1.716957 1.634488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496698 0.000000 3 C 2.488169 1.410829 0.000000 4 C 2.797305 2.478834 1.484100 0.000000 5 H 2.757222 2.161950 3.424051 4.637874 0.000000 6 H 1.107658 2.191033 3.436860 3.888504 2.460646 7 C 2.529560 1.398875 2.436080 3.770214 1.088903 8 C 3.778794 2.432082 1.401827 2.525287 3.898491 9 H 2.807341 2.839907 2.168937 1.102067 4.937238 10 C 4.279966 2.792430 2.419318 3.789990 3.410615 11 C 3.797010 2.417150 2.801554 4.277393 2.158738 12 H 4.647204 3.420759 2.163690 2.758089 4.986623 13 H 5.366949 3.881595 3.406010 4.670336 4.307328 14 H 4.676569 3.404175 3.889823 5.364065 2.485889 15 S 2.736269 3.010649 2.646633 1.852693 4.870418 16 O 1.441101 2.408691 2.889884 2.674893 3.821870 17 O 3.642577 3.484224 2.994787 2.645858 5.092397 18 H 1.107005 2.179580 2.876520 2.865000 3.503694 19 H 3.895535 3.427455 2.170642 1.102270 5.551633 6 7 8 9 10 6 H 0.000000 7 C 2.685265 0.000000 8 C 4.601931 2.809590 0.000000 9 H 3.898252 4.188179 3.301493 0.000000 10 C 4.841029 2.423377 1.396176 4.512123 0.000000 11 C 4.062447 1.396396 2.427819 4.867147 1.400189 12 H 5.554188 3.897726 1.088154 3.550943 2.158308 13 H 5.907181 3.408360 2.155255 5.426878 1.089527 14 H 4.752484 2.157038 3.411482 5.944141 2.159925 15 S 3.579219 4.226214 3.706016 2.453170 4.719609 16 O 2.006517 3.508389 4.168207 2.895725 4.862413 17 O 4.341559 4.381798 3.579099 3.575472 4.419603 18 H 1.805181 3.279380 4.221861 2.440174 4.876840 19 H 4.980515 4.597453 2.671067 1.766063 4.055864 11 12 13 14 15 11 C 0.000000 12 H 3.413278 0.000000 13 H 2.159248 2.482610 0.000000 14 H 1.088451 4.308372 2.483897 0.000000 15 S 4.937584 4.048660 5.617990 5.940944 0.000000 16 O 4.600298 4.857482 5.894701 5.508385 1.684105 17 O 4.772130 3.817005 5.146232 5.678453 1.457140 18 H 4.503359 4.984325 5.956719 5.407628 3.143334 19 H 4.842978 2.444496 4.746816 5.911393 2.456281 16 17 18 19 16 O 0.000000 17 O 2.665162 0.000000 18 H 2.061541 4.313899 0.000000 19 H 3.659476 2.902873 3.932492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413760 0.8483663 0.7013751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3146095671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000556 -0.000123 -0.000089 Rot= 1.000000 0.000151 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732411842866E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-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 -0.000104834 -0.000345273 -0.001764067 2 6 -0.000370670 -0.000790530 -0.001728960 3 6 0.000006365 -0.000663635 -0.001186491 4 6 0.000320015 -0.000626345 -0.000334977 5 1 -0.000001719 -0.000058854 -0.000088975 6 1 -0.000038679 -0.000138685 -0.000257887 7 6 0.000184627 -0.000536410 -0.000639723 8 6 0.000559230 -0.000272066 -0.000194279 9 1 0.000117566 -0.000085946 0.000002322 10 6 0.001394386 0.000163673 0.001379730 11 6 0.001264839 0.000174596 0.001309709 12 1 0.000047286 -0.000024280 -0.000020683 13 1 0.000161955 0.000064917 0.000235603 14 1 0.000143564 0.000054989 0.000244045 15 16 -0.002002218 -0.000214852 0.002672258 16 8 -0.002115492 0.000259359 0.001509746 17 8 0.000238312 0.003011450 -0.000887122 18 1 0.000157478 0.000088042 -0.000200014 19 1 0.000037990 -0.000060151 -0.000050235 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011450 RMS 0.000899588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008208932 at pt 72 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 6.63656 # 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 -0.373276 1.881673 0.255548 2 6 0 0.747430 0.890520 0.203942 3 6 0 0.514072 -0.395848 0.734271 4 6 0 -0.825038 -0.674506 1.310571 5 1 0 2.125499 2.163177 -0.870803 6 1 0 -0.199903 2.781021 -0.367688 7 6 0 1.943095 1.168537 -0.466825 8 6 0 1.477273 -1.400763 0.568800 9 1 0 -1.056422 -0.049152 2.188203 10 6 0 2.648300 -1.126831 -0.140605 11 6 0 2.885734 0.154857 -0.651530 12 1 0 1.298243 -2.399453 0.962047 13 1 0 3.378557 -1.918575 -0.304584 14 1 0 3.800570 0.357706 -1.205284 15 16 0 -2.009211 -0.288066 -0.059121 16 8 0 -1.571167 1.317996 -0.312345 17 8 0 -1.667971 -1.204332 -1.139803 18 1 0 -0.617852 2.196262 1.288593 19 1 0 -0.952243 -1.721676 1.630643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497007 0.000000 3 C 2.490715 1.410832 0.000000 4 C 2.802001 2.479232 1.484247 0.000000 5 H 2.755320 2.161899 3.423678 4.638589 0.000000 6 H 1.107840 2.190478 3.437524 3.892045 2.458119 7 C 2.529024 1.398870 2.435577 3.770743 1.088935 8 C 3.781144 2.432236 1.401781 2.525532 3.897990 9 H 2.816013 2.841506 2.168080 1.102200 4.937261 10 C 4.282284 2.793157 2.419642 3.791383 3.410376 11 C 3.798136 2.417722 2.801517 4.278728 2.158562 12 H 4.649856 3.420825 2.163617 2.757759 4.986109 13 H 5.369533 3.882325 3.406346 4.671900 4.307141 14 H 4.677339 3.404625 3.889830 5.365746 2.485451 15 S 2.735519 3.009540 2.647271 1.851393 4.874756 16 O 1.440547 2.413540 2.894976 2.675935 3.832955 17 O 3.625833 3.468172 2.987827 2.644916 5.079655 18 H 1.107233 2.178399 2.882283 2.878318 3.491427 19 H 3.900028 3.427526 2.170573 1.102358 5.551740 6 7 8 9 10 6 H 0.000000 7 C 2.683724 0.000000 8 C 4.601875 2.809059 0.000000 9 H 3.908463 4.186770 3.296806 0.000000 10 C 4.840985 2.423313 1.396280 4.506629 0.000000 11 C 4.061830 1.396507 2.427534 4.862746 1.400051 12 H 5.554273 3.897186 1.088153 3.545676 2.158254 13 H 5.907247 3.408392 2.155414 5.420127 1.089506 14 H 4.751611 2.157077 3.411348 5.938995 2.159888 15 S 3.576046 4.231859 3.713213 2.452621 4.733135 16 O 2.005959 3.520829 4.178643 2.895997 4.879608 17 O 4.316761 4.373008 3.584755 3.575480 4.431094 18 H 1.805517 3.270498 4.224481 2.458358 4.873735 19 H 4.983335 4.597357 2.670776 1.766087 4.056485 11 12 13 14 15 11 C 0.000000 12 H 3.412954 0.000000 13 H 2.159251 2.482601 0.000000 14 H 1.088446 4.308235 2.484111 0.000000 15 S 4.950517 4.054625 5.634435 5.956867 0.000000 16 O 4.618648 4.865903 5.913985 5.529471 1.683877 17 O 4.777241 3.826814 5.164802 5.687634 1.457348 18 H 4.495167 4.989854 5.953266 5.396495 3.150253 19 H 4.843528 2.443581 4.747600 5.912321 2.455142 16 17 18 19 16 O 0.000000 17 O 2.656351 0.000000 18 H 2.059893 4.308584 0.000000 19 H 3.660311 2.907797 3.947031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493669 0.8455091 0.6994078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2654495023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000570 -0.000109 -0.000099 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736958134247E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057996 -0.000291220 -0.001587173 2 6 -0.000291970 -0.000693169 -0.001561145 3 6 0.000044258 -0.000565144 -0.001049689 4 6 0.000300315 -0.000558918 -0.000372415 5 1 0.000001258 -0.000056293 -0.000086880 6 1 -0.000041760 -0.000137857 -0.000234966 7 6 0.000198338 -0.000494443 -0.000618917 8 6 0.000559607 -0.000194439 -0.000076383 9 1 0.000099160 -0.000072793 -0.000007238 10 6 0.001276721 0.000168823 0.001310488 11 6 0.001128723 0.000154314 0.001156079 12 1 0.000048928 -0.000015403 -0.000003550 13 1 0.000144293 0.000063322 0.000221881 14 1 0.000123912 0.000047373 0.000214281 15 16 -0.001739078 -0.000244960 0.002155445 16 8 -0.001899012 0.000256507 0.001661808 17 8 -0.000087350 0.002603513 -0.000877314 18 1 0.000155610 0.000083526 -0.000196692 19 1 0.000036039 -0.000052737 -0.000047621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603513 RMS 0.000801823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009825338 at pt 72 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 6.90223 # 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 -0.373177 1.879568 0.244092 2 6 0 0.745378 0.885550 0.192741 3 6 0 0.514399 -0.399683 0.726804 4 6 0 -0.822834 -0.678630 1.307604 5 1 0 2.125458 2.158876 -0.878587 6 1 0 -0.201969 2.772029 -0.389857 7 6 0 1.944384 1.165270 -0.471392 8 6 0 1.481378 -1.402129 0.568739 9 1 0 -1.048447 -0.054878 2.188075 10 6 0 2.657659 -1.125482 -0.131000 11 6 0 2.893983 0.155719 -0.643341 12 1 0 1.302699 -2.400680 0.962495 13 1 0 3.392847 -1.914482 -0.285775 14 1 0 3.813324 0.361527 -1.188464 15 16 0 -2.013893 -0.288636 -0.053465 16 8 0 -1.581752 1.319216 -0.302853 17 8 0 -1.669111 -1.190824 -1.145025 18 1 0 -0.604602 2.205468 1.276908 19 1 0 -0.949016 -1.726377 1.626430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497290 0.000000 3 C 2.493148 1.410814 0.000000 4 C 2.806711 2.479691 1.484363 0.000000 5 H 2.753470 2.161880 3.423304 4.639321 0.000000 6 H 1.108011 2.189907 3.438003 3.895368 2.455958 7 C 2.528484 1.398904 2.435079 3.771246 1.088966 8 C 3.783425 2.432394 1.401760 2.525622 3.897479 9 H 2.824383 2.843161 2.167185 1.102360 4.937488 10 C 4.284505 2.793899 2.419953 3.792504 3.410150 11 C 3.799148 2.418303 2.801462 4.279843 2.158380 12 H 4.652439 3.420882 2.163552 2.757254 4.985586 13 H 5.372012 3.883072 3.406670 4.673132 4.306964 14 H 4.677976 3.405087 3.889807 5.367145 2.485031 15 S 2.735251 3.008805 2.648285 1.850197 4.879074 16 O 1.440068 2.418515 2.899768 2.675989 3.844464 17 O 3.610595 3.454085 2.982845 2.644601 5.068553 18 H 1.107465 2.177166 2.888181 2.892506 3.478729 19 H 3.904522 3.427623 2.170491 1.102428 5.551819 6 7 8 9 10 6 H 0.000000 7 C 2.682378 0.000000 8 C 4.601755 2.808520 0.000000 9 H 3.918374 4.185518 3.292013 0.000000 10 C 4.840978 2.423256 1.396354 4.501057 0.000000 11 C 4.061311 1.396602 2.427237 4.858397 1.399935 12 H 5.554260 3.896639 1.088152 3.540158 2.158189 13 H 5.907362 3.408427 2.155554 5.413239 1.089486 14 H 4.750881 2.157112 3.411189 5.933904 2.159858 15 S 3.572659 4.237507 3.720743 2.451782 4.746548 16 O 2.005502 3.533517 4.189052 2.894351 4.896804 17 O 4.292666 4.366040 3.592662 3.575633 4.444486 18 H 1.805882 3.261272 4.227005 2.477173 4.870295 19 H 4.985895 4.597200 2.670331 1.766138 4.056814 11 12 13 14 15 11 C 0.000000 12 H 3.412634 0.000000 13 H 2.159271 2.482597 0.000000 14 H 1.088441 4.308091 2.484323 0.000000 15 S 4.963129 4.061120 5.650680 5.972219 0.000000 16 O 4.637010 4.874299 5.933273 5.550525 1.683486 17 O 4.784004 3.838886 5.185114 5.698138 1.457505 18 H 4.486527 4.995324 5.949418 5.384817 3.158568 19 H 4.843841 2.442482 4.748020 5.912940 2.454203 16 17 18 19 16 O 0.000000 17 O 2.648997 0.000000 18 H 2.058133 4.305083 0.000000 19 H 3.660345 2.913129 3.962348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570786 0.8425101 0.6973354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2031309150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741066842566E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024295 -0.000245361 -0.001429078 2 6 -0.000231113 -0.000611224 -0.001401934 3 6 0.000071286 -0.000486301 -0.000927740 4 6 0.000276365 -0.000519159 -0.000402863 5 1 0.000002843 -0.000053469 -0.000083569 6 1 -0.000043990 -0.000136812 -0.000212252 7 6 0.000200123 -0.000454614 -0.000592075 8 6 0.000554967 -0.000128894 0.000023199 9 1 0.000083344 -0.000066245 -0.000013307 10 6 0.001167285 0.000175562 0.001238373 11 6 0.000998765 0.000138292 0.001011150 12 1 0.000050216 -0.000007780 0.000010931 13 1 0.000128359 0.000062454 0.000208144 14 1 0.000106338 0.000041093 0.000185820 15 16 -0.001519891 -0.000237609 0.001733718 16 8 -0.001677329 0.000253932 0.001737164 17 8 -0.000327583 0.002247086 -0.000842596 18 1 0.000150618 0.000077837 -0.000194191 19 1 0.000033693 -0.000048788 -0.000048894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247086 RMS 0.000718214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011663674 at pt 72 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.16792 # 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 -0.372775 1.877579 0.232705 2 6 0 0.743586 0.880694 0.181659 3 6 0 0.514926 -0.403318 0.719537 4 6 0 -0.820618 -0.682920 1.304130 5 1 0 2.125487 2.154454 -0.886818 6 1 0 -0.204205 2.762672 -0.412460 7 6 0 1.945770 1.161983 -0.476190 8 6 0 1.485874 -1.403149 0.569412 9 1 0 -1.041035 -0.060851 2.187326 10 6 0 2.667097 -1.123937 -0.121009 11 6 0 2.902048 0.156562 -0.635473 12 1 0 1.307769 -2.401372 0.964267 13 1 0 3.407173 -1.910128 -0.266362 14 1 0 3.825532 0.365143 -1.172465 15 16 0 -2.018426 -0.289218 -0.048423 16 8 0 -1.592122 1.320510 -0.292145 17 8 0 -1.671654 -1.177956 -1.150494 18 1 0 -0.590551 2.215281 1.264948 19 1 0 -0.945697 -1.731283 1.621566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497547 0.000000 3 C 2.495497 1.410775 0.000000 4 C 2.811524 2.480235 1.484453 0.000000 5 H 2.751600 2.161887 3.422935 4.640094 0.000000 6 H 1.108172 2.189321 3.438322 3.898557 2.454061 7 C 2.527896 1.398976 2.434593 3.771751 1.088996 8 C 3.785647 2.432547 1.401764 2.525558 3.896954 9 H 2.832777 2.845010 2.166265 1.102538 4.938097 10 C 4.286611 2.794646 2.420259 3.793372 3.409934 11 C 3.800012 2.418890 2.801405 4.280774 2.158192 12 H 4.654979 3.420926 2.163496 2.756559 4.985050 13 H 5.374364 3.883826 3.406988 4.674045 4.306798 14 H 4.678434 3.405560 3.889771 5.368302 2.484629 15 S 2.735362 3.008378 2.649651 1.849093 4.883283 16 O 1.439653 2.423523 2.904261 2.675265 3.856127 17 O 3.596751 3.441810 2.979633 2.644712 5.058929 18 H 1.107698 2.175904 2.894237 2.907582 3.465640 19 H 3.909100 3.427745 2.170384 1.102487 5.551857 6 7 8 9 10 6 H 0.000000 7 C 2.681168 0.000000 8 C 4.601577 2.807969 0.000000 9 H 3.928289 4.184572 3.287048 0.000000 10 C 4.840977 2.423199 1.396399 4.495421 0.000000 11 C 4.060832 1.396678 2.426931 4.854211 1.399840 12 H 5.554169 3.896082 1.088154 3.534232 2.158110 13 H 5.907492 3.408459 2.155675 5.406197 1.089466 14 H 4.750215 2.157141 3.411011 5.929009 2.159836 15 S 3.569027 4.243090 3.728629 2.450718 4.759848 16 O 2.005148 3.546221 4.199364 2.891303 4.913813 17 O 4.269268 4.360706 3.602606 3.575842 4.459543 18 H 1.806266 3.251757 4.229462 2.496897 4.866572 19 H 4.988257 4.596972 2.669688 1.766216 4.056811 11 12 13 14 15 11 C 0.000000 12 H 3.412318 0.000000 13 H 2.159306 2.482592 0.000000 14 H 1.088435 4.307942 2.484534 0.000000 15 S 4.975380 4.068207 5.666742 5.986944 0.000000 16 O 4.655127 4.882658 5.952364 5.571236 1.682961 17 O 4.792174 3.853041 5.206942 5.709702 1.457623 18 H 4.477518 5.000751 5.945225 5.372689 3.168010 19 H 4.843895 2.441141 4.748024 5.913226 2.453398 16 17 18 19 16 O 0.000000 17 O 2.642994 0.000000 18 H 2.056283 4.303162 0.000000 19 H 3.659727 2.918476 3.978527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645007 0.8394091 0.6951858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1296373701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744789864087E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002454 -0.000208738 -0.001287440 2 6 -0.000184659 -0.000542867 -0.001251812 3 6 0.000090415 -0.000424181 -0.000817482 4 6 0.000250697 -0.000495292 -0.000422852 5 1 0.000003197 -0.000050599 -0.000079543 6 1 -0.000045468 -0.000135346 -0.000189998 7 6 0.000192454 -0.000417545 -0.000561120 8 6 0.000544989 -0.000075459 0.000103339 9 1 0.000069962 -0.000063580 -0.000016776 10 6 0.001065649 0.000182772 0.001163120 11 6 0.000877698 0.000126157 0.000878109 12 1 0.000050937 -0.000001434 0.000022374 13 1 0.000113952 0.000062007 0.000194244 14 1 0.000090863 0.000036059 0.000159542 15 16 -0.001336386 -0.000208022 0.001396213 16 8 -0.001458690 0.000248175 0.001746715 17 8 -0.000497102 0.001943586 -0.000793156 18 1 0.000142949 0.000071063 -0.000191686 19 1 0.000030994 -0.000046756 -0.000051790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943586 RMS 0.000645730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013676466 at pt 72 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.43364 # 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 -0.372119 1.875671 0.221397 2 6 0 0.742011 0.875924 0.170766 3 6 0 0.515627 -0.406804 0.712501 4 6 0 -0.818418 -0.687466 1.300178 5 1 0 2.125491 2.149931 -0.895434 6 1 0 -0.206589 2.752965 -0.435364 7 6 0 1.947187 1.158680 -0.481177 8 6 0 1.490741 -1.403845 0.570792 9 1 0 -1.034164 -0.067331 2.186123 10 6 0 2.676586 -1.122176 -0.110694 11 6 0 2.909878 0.157409 -0.627969 12 1 0 1.313454 -2.401560 0.967304 13 1 0 3.421508 -1.905473 -0.246453 14 1 0 3.837129 0.368600 -1.157386 15 16 0 -2.022831 -0.289752 -0.043916 16 8 0 -1.602141 1.321859 -0.280489 17 8 0 -1.675434 -1.165669 -1.156125 18 1 0 -0.575923 2.225578 1.252675 19 1 0 -0.942333 -1.736549 1.615881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497780 0.000000 3 C 2.497792 1.410715 0.000000 4 C 2.816491 2.480867 1.484525 0.000000 5 H 2.749652 2.161918 3.422573 4.640919 0.000000 6 H 1.108323 2.188725 3.438507 3.901667 2.452328 7 C 2.527226 1.399082 2.434127 3.772275 1.089026 8 C 3.787816 2.432686 1.401791 2.525356 3.896414 9 H 2.841426 2.847137 2.165330 1.102729 4.939196 10 C 4.288586 2.795389 2.420568 3.794020 3.409722 11 C 3.800704 2.419481 2.801363 4.281560 2.157995 12 H 4.657492 3.420953 2.163447 2.755686 4.984502 13 H 5.376573 3.884577 3.407307 4.674675 4.306638 14 H 4.678683 3.406041 3.889743 5.369266 2.484243 15 S 2.735744 3.008196 2.651346 1.848073 4.887301 16 O 1.439288 2.428485 2.908478 2.673970 3.867699 17 O 3.584124 3.431149 2.977984 2.645105 5.050563 18 H 1.107928 2.174637 2.900466 2.923506 3.452207 19 H 3.913804 3.427884 2.170246 1.102542 5.551844 6 7 8 9 10 6 H 0.000000 7 C 2.680037 0.000000 8 C 4.601342 2.807404 0.000000 9 H 3.938418 4.184023 3.281876 0.000000 10 C 4.840953 2.423135 1.396420 4.489736 0.000000 11 C 4.060342 1.396734 2.426621 4.850266 1.399763 12 H 5.554019 3.895513 1.088158 3.527811 2.158016 13 H 5.907606 3.408482 2.155778 5.399000 1.089446 14 H 4.749544 2.157166 3.410820 5.924405 2.159823 15 S 3.565121 4.248552 3.736877 2.449491 4.773039 16 O 2.004898 3.558741 4.209519 2.887320 4.930480 17 O 4.246492 4.356781 3.614364 3.576058 4.476035 18 H 1.806660 3.242006 4.231876 2.517686 4.862617 19 H 4.990457 4.596666 2.668849 1.766323 4.056488 11 12 13 14 15 11 C 0.000000 12 H 3.412006 0.000000 13 H 2.159352 2.482579 0.000000 14 H 1.088429 4.307787 2.484743 0.000000 15 S 4.987252 4.075916 5.682640 6.001031 0.000000 16 O 4.672793 4.890963 5.971086 5.591360 1.682331 17 O 4.801517 3.869085 5.230069 5.722092 1.457712 18 H 4.468216 5.006155 5.940742 5.360204 3.178298 19 H 4.843704 2.439563 4.747624 5.913199 2.452676 16 17 18 19 16 O 0.000000 17 O 2.638163 0.000000 18 H 2.054367 4.302534 0.000000 19 H 3.658609 2.923586 3.995576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716441 0.8362388 0.6929851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0470472713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748167576744E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-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 0.000009659 -0.000180527 -0.001160071 2 6 -0.000149416 -0.000485568 -0.001111531 3 6 0.000103453 -0.000375182 -0.000717445 4 6 0.000225082 -0.000479131 -0.000431472 5 1 0.000002691 -0.000047779 -0.000075033 6 1 -0.000046293 -0.000133297 -0.000168480 7 6 0.000178537 -0.000383189 -0.000527190 8 6 0.000529441 -0.000033173 0.000164480 9 1 0.000058778 -0.000062924 -0.000018447 10 6 0.000970678 0.000189263 0.001085230 11 6 0.000766743 0.000117135 0.000758539 12 1 0.000050936 0.000003719 0.000030808 13 1 0.000100814 0.000061707 0.000180191 14 1 0.000077342 0.000032048 0.000135933 15 16 -0.001180474 -0.000168673 0.001130422 16 8 -0.001249535 0.000238056 0.001703679 17 8 -0.000609798 0.001689550 -0.000736088 18 1 0.000133253 0.000063476 -0.000188653 19 1 0.000028108 -0.000045511 -0.000054874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703679 RMS 0.000581797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015827527 at pt 72 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 7.69939 # 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 -0.371263 1.873806 0.210164 2 6 0 0.740615 0.871208 0.160112 3 6 0 0.516482 -0.410189 0.705716 4 6 0 -0.816253 -0.692325 1.295798 5 1 0 2.125389 2.145321 -0.904377 6 1 0 -0.209106 2.742911 -0.458460 7 6 0 1.948584 1.155366 -0.486319 8 6 0 1.495953 -1.404241 0.572829 9 1 0 -1.027788 -0.074487 2.184604 10 6 0 2.686100 -1.120185 -0.100115 11 6 0 2.917445 0.158282 -0.620847 12 1 0 1.319729 -2.401289 0.971504 13 1 0 3.435830 -1.900486 -0.226156 14 1 0 3.848092 0.371946 -1.143256 15 16 0 -2.027129 -0.290201 -0.039854 16 8 0 -1.611708 1.323234 -0.268135 17 8 0 -1.680290 -1.153867 -1.161861 18 1 0 -0.560925 2.236241 1.240055 19 1 0 -0.938964 -1.742269 1.609297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497991 0.000000 3 C 2.500059 1.410637 0.000000 4 C 2.821639 2.481584 1.484582 0.000000 5 H 2.747579 2.161967 3.422223 4.641795 0.000000 6 H 1.108466 2.188121 3.438579 3.904728 2.450678 7 C 2.526446 1.399217 2.433685 3.772827 1.089057 8 C 3.789936 2.432805 1.401842 2.525036 3.895859 9 H 2.850488 2.849588 2.164389 1.102926 4.940838 10 C 4.290422 2.796119 2.420888 3.794485 3.409511 11 C 3.801210 2.420073 2.801348 4.282238 2.157792 12 H 4.659992 3.420960 2.163406 2.754658 4.983942 13 H 5.378625 3.885316 3.407633 4.675063 4.306483 14 H 4.678705 3.406530 3.889737 5.370081 2.483873 15 S 2.736298 3.008200 2.653344 1.847131 4.891071 16 O 1.438960 2.433340 2.912445 2.672286 3.878985 17 O 3.572508 3.421889 2.977702 2.645689 5.043226 18 H 1.108155 2.173383 2.906874 2.940204 3.438479 19 H 3.918654 3.428029 2.170074 1.102597 5.551772 6 7 8 9 10 6 H 0.000000 7 C 2.678937 0.000000 8 C 4.601050 2.806823 0.000000 9 H 3.948893 4.183916 3.276482 0.000000 10 C 4.840882 2.423059 1.396421 4.484015 0.000000 11 C 4.059803 1.396770 2.426310 4.846607 1.399701 12 H 5.553821 3.894932 1.088164 3.520860 2.157907 13 H 5.907678 3.408492 2.155866 5.391654 1.089427 14 H 4.748819 2.157184 3.410623 5.920149 2.159820 15 S 3.560928 4.253856 3.745474 2.448148 4.786129 16 O 2.004744 3.570919 4.219466 2.882796 4.946683 17 O 4.224220 4.354037 3.627720 3.576262 4.493751 18 H 1.807055 3.232072 4.234270 2.539605 4.858479 19 H 4.992509 4.596284 2.667836 1.766455 4.055881 11 12 13 14 15 11 C 0.000000 12 H 3.411698 0.000000 13 H 2.159405 2.482555 0.000000 14 H 1.088424 4.307628 2.484951 0.000000 15 S 4.998751 4.084238 5.698391 6.014496 0.000000 16 O 4.689856 4.899193 5.989305 5.610722 1.681624 17 O 4.811819 3.886826 5.254300 5.735107 1.457778 18 H 4.458691 5.011553 5.936020 5.347448 3.189174 19 H 4.843298 2.437782 4.746867 5.912898 2.452000 16 17 18 19 16 O 0.000000 17 O 2.634289 0.000000 18 H 2.052405 4.302908 0.000000 19 H 3.657136 2.928327 4.013451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785337 0.8330258 0.6907567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9573485244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000212 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751231383818E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-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 0.000014360 -0.000159030 -0.001045093 2 6 -0.000122531 -0.000436617 -0.000981693 3 6 0.000111669 -0.000335840 -0.000626861 4 6 0.000200607 -0.000465288 -0.000429484 5 1 0.000001734 -0.000045034 -0.000070141 6 1 -0.000046584 -0.000130623 -0.000147934 7 6 0.000161407 -0.000351177 -0.000490921 8 6 0.000508279 -0.000000552 0.000208063 9 1 0.000049500 -0.000063061 -0.000018978 10 6 0.000881243 0.000194030 0.001005438 11 6 0.000666295 0.000110203 0.000652823 12 1 0.000050126 0.000007809 0.000036481 13 1 0.000088697 0.000061316 0.000166056 14 1 0.000065577 0.000028805 0.000115168 15 16 -0.001045458 -0.000128325 0.000923163 16 8 -0.001054623 0.000223892 0.001621879 17 8 -0.000677734 0.001478383 -0.000675739 18 1 0.000122222 0.000055410 -0.000184882 19 1 0.000025214 -0.000044302 -0.000057346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621879 RMS 0.000524429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018106971 at pt 72 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.96515 # 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 -0.370254 1.871946 0.198991 2 6 0 0.739363 0.866521 0.149730 3 6 0 0.517472 -0.413513 0.699191 4 6 0 -0.814131 -0.697528 1.291043 5 1 0 2.125130 2.140634 -0.913594 6 1 0 -0.211749 2.732510 -0.481675 7 6 0 1.949923 1.152041 -0.491578 8 6 0 1.501475 -1.404368 0.575464 9 1 0 -1.021857 -0.082415 2.182882 10 6 0 2.695616 -1.117960 -0.089325 11 6 0 2.924740 0.159200 -0.614099 12 1 0 1.326549 -2.400607 0.976746 13 1 0 3.450117 -1.895152 -0.205566 14 1 0 3.858431 0.375224 -1.130056 15 16 0 -2.031339 -0.290545 -0.036149 16 8 0 -1.620759 1.324605 -0.255305 17 8 0 -1.686077 -1.142442 -1.167666 18 1 0 -0.545728 2.247169 1.227054 19 1 0 -0.935617 -1.748492 1.601796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498185 0.000000 3 C 2.502316 1.410543 0.000000 4 C 2.826978 2.482376 1.484628 0.000000 5 H 2.745356 2.162029 3.421886 4.642720 0.000000 6 H 1.108603 2.187510 3.438557 3.907756 2.449056 7 C 2.525544 1.399375 2.433270 3.773412 1.089088 8 C 3.792010 2.432900 1.401914 2.524620 3.895290 9 H 2.860060 2.852383 2.163446 1.103128 4.943040 10 C 4.292112 2.796827 2.421221 3.794800 3.409298 11 C 3.801526 2.420663 2.801369 4.282839 2.157581 12 H 4.662484 3.420946 2.163373 2.753502 4.983371 13 H 5.380515 3.886034 3.407968 4.675249 4.306329 14 H 4.678496 3.407023 3.889762 5.370787 2.483518 15 S 2.736944 3.008346 2.655614 1.846258 4.894566 16 O 1.438655 2.438047 2.916188 2.670368 3.889850 17 O 3.561696 3.413829 2.978611 2.646410 5.036709 18 H 1.108376 2.172159 2.913462 2.957596 3.424501 19 H 3.923655 3.428170 2.169869 1.102656 5.551636 6 7 8 9 10 6 H 0.000000 7 C 2.677836 0.000000 8 C 4.600700 2.806227 0.000000 9 H 3.959791 4.184267 3.270865 0.000000 10 C 4.840747 2.422967 1.396405 4.478268 0.000000 11 C 4.059190 1.396787 2.426003 4.843254 1.399651 12 H 5.553579 3.894338 1.088171 3.513373 2.157784 13 H 5.907687 3.408485 2.155942 5.384167 1.089409 14 H 4.748006 2.157198 3.410423 5.916266 2.159828 15 S 3.556440 4.258980 3.754390 2.446727 4.799119 16 O 2.004682 3.582649 4.229163 2.878046 4.962335 17 O 4.202319 4.352268 3.642471 3.576453 4.512499 18 H 1.807444 3.221999 4.236665 2.562668 4.854200 19 H 4.994419 4.595829 2.666682 1.766610 4.055035 11 12 13 14 15 11 C 0.000000 12 H 3.411394 0.000000 13 H 2.159464 2.482516 0.000000 14 H 1.088419 4.307467 2.485157 0.000000 15 S 5.009891 4.093132 5.714002 6.027376 0.000000 16 O 4.706215 4.907319 6.006921 5.629213 1.680868 17 O 4.822897 3.906072 5.279460 5.748590 1.457829 18 H 4.449001 5.016961 5.931105 5.334488 3.200424 19 H 4.842709 2.435844 4.745811 5.912366 2.451342 16 17 18 19 16 O 0.000000 17 O 2.631158 0.000000 18 H 2.050416 4.304015 0.000000 19 H 3.655430 2.932645 4.032090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851999 0.8297913 0.6885192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8623146139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000569 -0.000117 -0.000171 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754006239472E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-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 0.000013770 -0.000142340 -0.000941000 2 6 -0.000101779 -0.000393709 -0.000862485 3 6 0.000115919 -0.000303051 -0.000545273 4 6 0.000177832 -0.000450439 -0.000418530 5 1 0.000000678 -0.000042346 -0.000064913 6 1 -0.000046470 -0.000127415 -0.000128521 7 6 0.000143683 -0.000321120 -0.000452809 8 6 0.000481937 0.000023939 0.000235962 9 1 0.000041819 -0.000063233 -0.000018868 10 6 0.000796329 0.000196197 0.000924622 11 6 0.000576191 0.000104589 0.000560527 12 1 0.000048491 0.000010972 0.000039741 13 1 0.000077409 0.000060641 0.000151935 14 1 0.000055369 0.000026098 0.000097209 15 16 -0.000926281 -0.000092225 0.000761802 16 8 -0.000877040 0.000206808 0.001514321 17 8 -0.000710797 0.001302135 -0.000614464 18 1 0.000110494 0.000047181 -0.000180424 19 1 0.000022444 -0.000042682 -0.000058832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514321 RMS 0.000472203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020543971 at pt 72 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 8.23092 # 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 -0.369138 1.870063 0.187852 2 6 0 0.738230 0.861845 0.139634 3 6 0 0.518580 -0.416803 0.692927 4 6 0 -0.812056 -0.703084 1.285964 5 1 0 2.124690 2.135883 -0.923023 6 1 0 -0.214521 2.721754 -0.504973 7 6 0 1.951186 1.148710 -0.496917 8 6 0 1.507265 -1.404254 0.578628 9 1 0 -1.016317 -0.091160 2.181043 10 6 0 2.705111 -1.115503 -0.078376 11 6 0 2.931766 0.160176 -0.607702 12 1 0 1.333854 -2.399560 0.982895 13 1 0 3.464339 -1.889469 -0.184778 14 1 0 3.868178 0.378469 -1.117728 15 16 0 -2.035471 -0.290782 -0.032720 16 8 0 -1.629261 1.325946 -0.242175 17 8 0 -1.692665 -1.131290 -1.173514 18 1 0 -0.530467 2.258291 1.213634 19 1 0 -0.932304 -1.755233 1.593400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498363 0.000000 3 C 2.504576 1.410433 0.000000 4 C 2.832510 2.483237 1.484669 0.000000 5 H 2.742970 2.162102 3.421563 4.643688 0.000000 6 H 1.108734 2.186896 3.438451 3.910757 2.447431 7 C 2.524512 1.399554 2.432884 3.774031 1.089119 8 C 3.794040 2.432968 1.402006 2.524126 3.894707 9 H 2.870200 2.855522 2.162508 1.103332 4.945793 10 C 4.293657 2.797509 2.421572 3.794993 3.409081 11 C 3.801655 2.421249 2.801429 4.283385 2.157363 12 H 4.664970 3.420909 2.163348 2.752237 4.982789 13 H 5.382237 3.886727 3.408315 4.675270 4.306173 14 H 4.678059 3.407519 3.889825 5.371413 2.483176 15 S 2.737621 3.008600 2.658124 1.845445 4.897784 16 O 1.438366 2.442577 2.919728 2.668332 3.900218 17 O 3.551501 3.406788 2.980553 2.647237 5.030842 18 H 1.108592 2.170974 2.920234 2.975612 3.410300 19 H 3.928802 3.428296 2.169633 1.102720 5.551430 6 7 8 9 10 6 H 0.000000 7 C 2.676718 0.000000 8 C 4.600291 2.805618 0.000000 9 H 3.971151 4.185071 3.265029 0.000000 10 C 4.840535 2.422859 1.396376 4.472503 0.000000 11 C 4.058492 1.396785 2.425701 4.840209 1.399613 12 H 5.553294 3.893734 1.088180 3.505363 2.157647 13 H 5.907615 3.408460 2.156006 5.376551 1.089391 14 H 4.747092 2.157205 3.410226 5.912760 2.159845 15 S 3.551655 4.263924 3.763582 2.445255 4.812003 16 O 2.004702 3.593870 4.238573 2.873304 4.977378 17 O 4.180647 4.351303 3.658424 3.576642 4.532109 18 H 1.807825 3.211815 4.239083 2.586861 4.849819 19 H 4.996178 4.595304 2.665416 1.766782 4.053995 11 12 13 14 15 11 C 0.000000 12 H 3.411095 0.000000 13 H 2.159524 2.482462 0.000000 14 H 1.088415 4.307303 2.485363 0.000000 15 S 5.020698 4.102532 5.729471 6.039719 0.000000 16 O 4.721821 4.915307 6.023865 5.646781 1.680086 17 O 4.834603 3.926630 5.305387 5.762418 1.457868 18 H 4.439190 5.022400 5.926040 5.321377 3.211885 19 H 4.841970 2.433792 4.744513 5.911643 2.450686 16 17 18 19 16 O 0.000000 17 O 2.628578 0.000000 18 H 2.048413 4.305629 0.000000 19 H 3.653594 2.936540 4.051428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916744 0.8265523 0.6862869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7634555221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000560 -0.000127 -0.000187 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756512716932E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-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 0.000009582 -0.000128705 -0.000846632 2 6 -0.000085274 -0.000354845 -0.000753953 3 6 0.000116960 -0.000274748 -0.000472244 4 6 0.000156925 -0.000432757 -0.000400522 5 1 -0.000000224 -0.000039681 -0.000059398 6 1 -0.000046091 -0.000123863 -0.000110305 7 6 0.000126893 -0.000292558 -0.000413186 8 6 0.000450771 0.000041807 0.000250338 9 1 0.000035449 -0.000063000 -0.000018466 10 6 0.000715455 0.000195431 0.000843483 11 6 0.000496064 0.000099387 0.000480801 12 1 0.000046076 0.000013332 0.000040961 13 1 0.000066826 0.000059542 0.000137933 14 1 0.000046537 0.000023750 0.000081887 15 16 -0.000819353 -0.000062833 0.000635233 16 8 -0.000718272 0.000188227 0.001392244 17 8 -0.000716796 0.001152908 -0.000553441 18 1 0.000098600 0.000039041 -0.000175509 19 1 0.000019874 -0.000040433 -0.000059223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392244 RMS 0.000424148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023206497 at pt 72 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 8.49671 # 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 -0.367948 1.868133 0.176714 2 6 0 0.737197 0.857170 0.129829 3 6 0 0.519789 -0.420078 0.686917 4 6 0 -0.810026 -0.708985 1.280610 5 1 0 2.124075 2.131082 -0.932598 6 1 0 -0.217429 2.710625 -0.528357 7 6 0 1.952371 1.145379 -0.502297 8 6 0 1.513275 -1.403926 0.582247 9 1 0 -1.011118 -0.100722 2.179145 10 6 0 2.714561 -1.112825 -0.067315 11 6 0 2.938536 0.161219 -0.601620 12 1 0 1.341566 -2.398192 0.989812 13 1 0 3.478461 -1.883452 -0.163879 14 1 0 3.877381 0.381709 -1.106190 15 16 0 -2.039535 -0.290917 -0.029500 16 8 0 -1.637205 1.327234 -0.228873 17 8 0 -1.699938 -1.120326 -1.179381 18 1 0 -0.515238 2.269571 1.199748 19 1 0 -0.929032 -1.762476 1.584159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498529 0.000000 3 C 2.506849 1.410311 0.000000 4 C 2.838231 2.484158 1.484704 0.000000 5 H 2.740419 2.162182 3.421254 4.644698 0.000000 6 H 1.108861 2.186278 3.438267 3.913728 2.445797 7 C 2.523353 1.399748 2.432525 3.774687 1.089151 8 C 3.796028 2.433010 1.402115 2.523565 3.894113 9 H 2.880936 2.858997 2.161576 1.103535 4.949074 10 C 4.295058 2.798163 2.421939 3.795089 3.408859 11 C 3.801604 2.421829 2.801530 4.283895 2.157140 12 H 4.667451 3.420850 2.163330 2.750878 4.982198 13 H 5.383795 3.887390 3.408673 4.675151 4.306015 14 H 4.677405 3.408015 3.889926 5.371984 2.482845 15 S 2.738288 3.008942 2.660841 1.844684 4.900746 16 O 1.438084 2.446919 2.923080 2.666262 3.910068 17 O 3.541761 3.400610 2.983387 2.648150 5.025498 18 H 1.108804 2.169837 2.927198 2.994200 3.395887 19 H 3.934086 3.428402 2.169368 1.102790 5.551154 6 7 8 9 10 6 H 0.000000 7 C 2.675575 0.000000 8 C 4.599816 2.804995 0.000000 9 H 3.982987 4.186307 3.258986 0.000000 10 C 4.840237 2.422732 1.396337 4.466724 0.000000 11 C 4.057703 1.396767 2.425404 4.837462 1.399583 12 H 5.552955 3.893118 1.088190 3.496857 2.157498 13 H 5.907451 3.408415 2.156062 5.368818 1.089373 14 H 4.746073 2.157208 3.410031 5.909619 2.159872 15 S 3.546573 4.268699 3.772994 2.443753 4.824768 16 O 2.004800 3.604565 4.247668 2.868728 4.991779 17 O 4.159069 4.351003 3.675391 3.576837 4.552422 18 H 1.808194 3.201539 4.241550 2.612165 4.845374 19 H 4.997773 4.594714 2.664066 1.766968 4.052798 11 12 13 14 15 11 C 0.000000 12 H 3.410799 0.000000 13 H 2.159586 2.482394 0.000000 14 H 1.088411 4.307137 2.485566 0.000000 15 S 5.031196 4.112353 5.744780 6.051577 0.000000 16 O 4.736659 4.923116 6.040097 5.663424 1.679295 17 O 4.846814 3.948302 5.331925 5.776500 1.457900 18 H 4.429292 5.027902 5.920870 5.308152 3.223450 19 H 4.841106 2.431665 4.743022 5.910762 2.450020 16 17 18 19 16 O 0.000000 17 O 2.626395 0.000000 18 H 2.046403 4.307571 0.000000 19 H 3.651699 2.940034 4.071412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979868 0.8233231 0.6840701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6620256029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000550 -0.000137 -0.000203 Rot= 1.000000 0.000220 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758768492129E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.99D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-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 0.000003046 -0.000116724 -0.000761093 2 6 -0.000071900 -0.000318814 -0.000655690 3 6 0.000115234 -0.000249170 -0.000407357 4 6 0.000137841 -0.000411457 -0.000377284 5 1 -0.000000825 -0.000037001 -0.000053651 6 1 -0.000045585 -0.000120224 -0.000093261 7 6 0.000112217 -0.000265236 -0.000372556 8 6 0.000415736 0.000054203 0.000253208 9 1 0.000030140 -0.000062136 -0.000017998 10 6 0.000638165 0.000191401 0.000762923 11 6 0.000425186 0.000094344 0.000412459 12 1 0.000042970 0.000014983 0.000040504 13 1 0.000056879 0.000057935 0.000124155 14 1 0.000038917 0.000021640 0.000068963 15 16 -0.000722224 -0.000040728 0.000534358 16 8 -0.000578459 0.000169470 0.001264605 17 8 -0.000701801 0.001023858 -0.000493260 18 1 0.000086929 0.000031154 -0.000170476 19 1 0.000017533 -0.000037499 -0.000058549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264605 RMS 0.000379617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026216879 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 8.76250 # 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 -0.366715 1.866144 0.165530 2 6 0 0.736249 0.852494 0.120308 3 6 0 0.521081 -0.423345 0.681143 4 6 0 -0.808042 -0.715212 1.275021 5 1 0 2.123314 2.126249 -0.942239 6 1 0 -0.220489 2.699092 -0.551872 7 6 0 1.953488 1.142058 -0.507674 8 6 0 1.519454 -1.403409 0.586243 9 1 0 -1.006218 -0.111073 2.177229 10 6 0 2.723937 -1.109942 -0.056189 11 6 0 2.945070 0.162333 -0.595809 12 1 0 1.349598 -2.396545 0.997353 13 1 0 3.492439 -1.877125 -0.142954 14 1 0 3.886098 0.384962 -1.095342 15 16 0 -2.043535 -0.290963 -0.026432 16 8 0 -1.644604 1.328453 -0.215481 17 8 0 -1.707788 -1.109484 -1.185245 18 1 0 -0.500098 2.281009 1.185335 19 1 0 -0.925800 -1.770190 1.574133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498686 0.000000 3 C 2.509142 1.410176 0.000000 4 C 2.844140 2.485135 1.484738 0.000000 5 H 2.737709 2.162269 3.420957 4.645749 0.000000 6 H 1.108987 2.185657 3.438003 3.916660 2.444166 7 C 2.522071 1.399956 2.432192 3.775380 1.089184 8 C 3.797974 2.433024 1.402241 2.522948 3.893507 9 H 2.892280 2.862792 2.160656 1.103738 4.952844 10 C 4.296321 2.798787 2.422323 3.795103 3.408631 11 C 3.801385 2.422403 2.801668 4.284383 2.156911 12 H 4.669922 3.420770 2.163319 2.749434 4.981599 13 H 5.385192 3.888022 3.409044 4.674915 4.305853 14 H 4.676550 3.408510 3.890064 5.372518 2.482525 15 S 2.738920 3.009356 2.663727 1.843966 4.903493 16 O 1.437805 2.451072 2.926248 2.664207 3.919421 17 O 3.532340 3.395164 2.986980 2.649132 5.020593 18 H 1.109011 2.168753 2.934373 3.013339 3.381244 19 H 3.939500 3.428482 2.169076 1.102866 5.550807 6 7 8 9 10 6 H 0.000000 7 C 2.674413 0.000000 8 C 4.599264 2.804361 0.000000 9 H 3.995296 4.187947 3.252751 0.000000 10 C 4.839844 2.422588 1.396289 4.460936 0.000000 11 C 4.056827 1.396733 2.425114 4.834994 1.399562 12 H 5.552549 3.892493 1.088201 3.487887 2.157338 13 H 5.907184 3.408351 2.156110 5.360981 1.089355 14 H 4.744958 2.157205 3.409840 5.906821 2.159906 15 S 3.541188 4.273328 3.782565 2.442234 4.837396 16 O 2.004972 3.614746 4.256419 2.864409 5.005527 17 O 4.137447 4.351262 3.693190 3.577046 4.573287 18 H 1.808552 3.191171 4.244106 2.638573 4.840902 19 H 4.999184 4.594061 2.662652 1.767162 4.051476 11 12 13 14 15 11 C 0.000000 12 H 3.410507 0.000000 13 H 2.159648 2.482311 0.000000 14 H 1.088407 4.306970 2.485769 0.000000 15 S 5.041413 4.122495 5.759904 6.063002 0.000000 16 O 4.750747 4.930703 6.055594 5.679173 1.678509 17 O 4.859428 3.970878 5.358918 5.790770 1.457926 18 H 4.419326 5.033510 5.915640 5.294828 3.235060 19 H 4.840137 2.429491 4.741377 5.909749 2.449337 16 17 18 19 16 O 0.000000 17 O 2.624494 0.000000 18 H 2.044393 4.309710 0.000000 19 H 3.649793 2.943162 4.092016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041630 0.8201163 0.6818757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5590684530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760789341918E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-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 -0.000005017 -0.000105387 -0.000683666 2 6 -0.000060824 -0.000284724 -0.000567205 3 6 0.000111195 -0.000225366 -0.000350073 4 6 0.000120432 -0.000386479 -0.000350381 5 1 -0.000001070 -0.000034273 -0.000047755 6 1 -0.000045089 -0.000116792 -0.000077268 7 6 0.000099993 -0.000238950 -0.000331414 8 6 0.000377696 0.000062117 0.000246609 9 1 0.000025690 -0.000060554 -0.000017590 10 6 0.000564379 0.000184190 0.000683699 11 6 0.000362784 0.000089194 0.000354239 12 1 0.000039299 0.000016005 0.000038708 13 1 0.000047550 0.000055785 0.000110717 14 1 0.000032351 0.000019696 0.000058168 15 16 -0.000633261 -0.000025392 0.000452205 16 8 -0.000456684 0.000151620 0.001137974 17 8 -0.000670580 0.000909658 -0.000434335 18 1 0.000075738 0.000023578 -0.000165718 19 1 0.000015419 -0.000033926 -0.000056913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137974 RMS 0.000338182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029755542 at pt 71 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 9.02830 # 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 -0.365462 1.864090 0.154245 2 6 0 0.735376 0.847822 0.111059 3 6 0 0.522439 -0.426603 0.675583 4 6 0 -0.806101 -0.721734 1.269235 5 1 0 2.122452 2.121409 -0.951862 6 1 0 -0.223727 2.687109 -0.575602 7 6 0 1.954556 1.138757 -0.513000 8 6 0 1.525744 -1.402728 0.590536 9 1 0 -1.001578 -0.122165 2.175317 10 6 0 2.733210 -1.106877 -0.045044 11 6 0 2.951393 0.163522 -0.590218 12 1 0 1.357852 -2.394661 1.005372 13 1 0 3.506226 -1.870529 -0.122091 14 1 0 3.894393 0.388243 -1.085068 15 16 0 -2.047473 -0.290936 -0.023475 16 8 0 -1.651485 1.329591 -0.202039 17 8 0 -1.716110 -1.098719 -1.191082 18 1 0 -0.485079 2.292645 1.170311 19 1 0 -0.922604 -1.778328 1.563395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498836 0.000000 3 C 2.511460 1.410031 0.000000 4 C 2.850236 2.486167 1.484770 0.000000 5 H 2.734849 2.162361 3.420670 4.646843 0.000000 6 H 1.109111 2.185031 3.437649 3.919540 2.442569 7 C 2.520676 1.400177 2.431881 3.776111 1.089216 8 C 3.799882 2.433014 1.402381 2.522278 3.892890 9 H 2.904235 2.866888 2.159748 1.103939 4.957059 10 C 4.297455 2.799385 2.422722 3.795047 3.408397 11 C 3.801010 2.422971 2.801841 4.284857 2.156676 12 H 4.672385 3.420668 2.163314 2.747908 4.980991 13 H 5.386437 3.888625 3.409427 4.674578 4.305685 14 H 4.675508 3.409006 3.890236 5.373027 2.482214 15 S 2.739504 3.009837 2.666747 1.843283 4.906076 16 O 1.437527 2.455043 2.929229 2.662190 3.928334 17 O 3.523123 3.390336 2.991201 2.650169 5.016075 18 H 1.109215 2.167726 2.941795 3.033038 3.366327 19 H 3.945037 3.428533 2.168760 1.102948 5.550390 6 7 8 9 10 6 H 0.000000 7 C 2.673244 0.000000 8 C 4.598619 2.803716 0.000000 9 H 4.008070 4.189953 3.246341 0.000000 10 C 4.839349 2.422428 1.396233 4.455144 0.000000 11 C 4.055872 1.396685 2.424829 4.832782 1.399546 12 H 5.552050 3.891858 1.088213 3.478494 2.157168 13 H 5.906801 3.408269 2.156151 5.353052 1.089337 14 H 4.743759 2.157197 3.409651 5.904333 2.159948 15 S 3.535484 4.277838 3.792225 2.440711 4.849862 16 O 2.005217 3.624451 4.264800 2.860384 5.018622 17 O 4.115643 4.351998 3.711630 3.577270 4.594554 18 H 1.808900 3.180694 4.246802 2.666104 4.836447 19 H 5.000387 4.593349 2.661191 1.767361 4.050050 11 12 13 14 15 11 C 0.000000 12 H 3.410217 0.000000 13 H 2.159710 2.482217 0.000000 14 H 1.088404 4.306801 2.485970 0.000000 15 S 5.051375 4.132847 5.774809 6.074046 0.000000 16 O 4.764124 4.938016 6.070350 5.694087 1.677737 17 O 4.872358 3.994136 5.386208 5.805173 1.457951 18 H 4.409304 5.039289 5.910401 5.281406 3.246705 19 H 4.839079 2.427290 4.739610 5.908624 2.448637 16 17 18 19 16 O 0.000000 17 O 2.622799 0.000000 18 H 2.042381 4.311956 0.000000 19 H 3.647901 2.945957 4.113243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9102254 0.8169440 0.6797085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4554781390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762589835599E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-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 -0.000014150 -0.000094065 -0.000613710 2 6 -0.000051556 -0.000252094 -0.000487843 3 6 0.000105224 -0.000202764 -0.000299772 4 6 0.000104542 -0.000358238 -0.000321075 5 1 -0.000000970 -0.000031474 -0.000041809 6 1 -0.000044729 -0.000113875 -0.000062116 7 6 0.000090166 -0.000213623 -0.000290352 8 6 0.000337693 0.000066329 0.000232489 9 1 0.000021937 -0.000058266 -0.000017297 10 6 0.000494153 0.000174027 0.000606585 11 6 0.000307994 0.000083901 0.000304829 12 1 0.000035209 0.000016456 0.000035892 13 1 0.000038854 0.000053094 0.000097728 14 1 0.000026693 0.000017879 0.000049222 15 16 -0.000551430 -0.000015786 0.000383750 16 8 -0.000351315 0.000135464 0.001016716 17 8 -0.000626986 0.000806594 -0.000377143 18 1 0.000065161 0.000016270 -0.000161642 19 1 0.000013511 -0.000029829 -0.000054451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016716 RMS 0.000299580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034096696 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 9.29411 # 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 -0.364208 1.861970 0.142788 2 6 0 0.734570 0.843162 0.102068 3 6 0 0.523843 -0.429848 0.670214 4 6 0 -0.804204 -0.728518 1.263283 5 1 0 2.121548 2.116591 -0.961368 6 1 0 -0.227177 2.674606 -0.599672 7 6 0 1.955604 1.135494 -0.518226 8 6 0 1.532085 -1.401908 0.595040 9 1 0 -0.997165 -0.133933 2.173422 10 6 0 2.742347 -1.103657 -0.033927 11 6 0 2.957528 0.164786 -0.584792 12 1 0 1.366226 -2.392582 1.013718 13 1 0 3.519767 -1.863713 -0.101375 14 1 0 3.902328 0.391563 -1.075246 15 16 0 -2.051349 -0.290855 -0.020597 16 8 0 -1.657880 1.330640 -0.188550 17 8 0 -1.724803 -1.088004 -1.196867 18 1 0 -0.470187 2.304551 1.154567 19 1 0 -0.919440 -1.786837 1.552020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498981 0.000000 3 C 2.513810 1.409876 0.000000 4 C 2.856525 2.487252 1.484804 0.000000 5 H 2.731844 2.162458 3.420390 4.647982 0.000000 6 H 1.109235 2.184396 3.437190 3.922348 2.441047 7 C 2.519173 1.400409 2.431589 3.776884 1.089249 8 C 3.801758 2.432980 1.402535 2.521557 3.892262 9 H 2.916802 2.871259 2.158857 1.104137 4.961666 10 C 4.298471 2.799958 2.423137 3.794931 3.408157 11 C 3.800492 2.423533 2.802045 4.285324 2.156436 12 H 4.674841 3.420546 2.163315 2.746299 4.980373 13 H 5.387540 3.889200 3.409821 4.674150 4.305510 14 H 4.674295 3.409501 3.890438 5.373522 2.481908 15 S 2.740036 3.010380 2.669860 1.842625 4.908555 16 O 1.437249 2.458843 2.932014 2.660209 3.936882 17 O 3.514006 3.386022 2.995924 2.651239 5.011915 18 H 1.109416 2.166761 2.949514 3.053342 3.351059 19 H 3.950698 3.428557 2.168425 1.103036 5.549908 6 7 8 9 10 6 H 0.000000 7 C 2.672084 0.000000 8 C 4.597859 2.803059 0.000000 9 H 4.021296 4.192285 3.239777 0.000000 10 C 4.838741 2.422252 1.396169 4.449349 0.000000 11 C 4.054845 1.396624 2.424546 4.830795 1.399537 12 H 5.551429 3.891213 1.088226 3.468721 2.156988 13 H 5.906287 3.408168 2.156186 5.345046 1.089319 14 H 4.742496 2.157184 3.409464 5.902120 2.159996 15 S 3.529432 4.282263 3.801901 2.439190 4.862134 16 O 2.005537 3.633735 4.272787 2.856646 5.031074 17 O 4.093502 4.353147 3.730521 3.577507 4.616070 18 H 1.809240 3.170077 4.249706 2.694805 4.832057 19 H 5.001348 4.592583 2.659692 1.767562 4.048537 11 12 13 14 15 11 C 0.000000 12 H 3.409929 0.000000 13 H 2.159771 2.482112 0.000000 14 H 1.088402 4.306629 2.486170 0.000000 15 S 5.061105 4.143294 5.789451 6.084756 0.000000 16 O 4.776842 4.945002 6.084366 5.708240 1.676983 17 O 4.885524 4.017844 5.413625 5.819665 1.457975 18 H 4.399227 5.045326 5.905213 5.267872 3.258407 19 H 4.837943 2.425070 4.737741 5.907402 2.447919 16 17 18 19 16 O 0.000000 17 O 2.621263 0.000000 18 H 2.040363 4.314247 0.000000 19 H 3.646030 2.948449 4.135125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161928 0.8138180 0.6775720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3520642861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000515 -0.000167 -0.000257 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764183877417E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-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 -0.000024132 -0.000082442 -0.000550595 2 6 -0.000043810 -0.000220696 -0.000416915 3 6 0.000097711 -0.000181125 -0.000255753 4 6 0.000090039 -0.000327454 -0.000290370 5 1 -0.000000587 -0.000028600 -0.000035931 6 1 -0.000044622 -0.000111775 -0.000047509 7 6 0.000082370 -0.000189274 -0.000250011 8 6 0.000296816 0.000067498 0.000212745 9 1 0.000018760 -0.000055344 -0.000017121 10 6 0.000427705 0.000161312 0.000532343 11 6 0.000259960 0.000078502 0.000262928 12 1 0.000030866 0.000016393 0.000032353 13 1 0.000030831 0.000049897 0.000085300 14 1 0.000021804 0.000016172 0.000041846 15 16 -0.000476118 -0.000010717 0.000325569 16 8 -0.000260322 0.000121540 0.000903371 17 8 -0.000574291 0.000712383 -0.000322300 18 1 0.000055233 0.000009090 -0.000158638 19 1 0.000011785 -0.000025360 -0.000051311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903371 RMS 0.000263678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039572442 at pt 72 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 9.55992 # 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 -0.362974 1.859789 0.131077 2 6 0 0.733825 0.838527 0.093318 3 6 0 0.525270 -0.433071 0.665007 4 6 0 -0.802351 -0.735526 1.257197 5 1 0 2.120666 2.111829 -0.970654 6 1 0 -0.230884 2.661492 -0.624242 7 6 0 1.956658 1.132286 -0.523295 8 6 0 1.538416 -1.400974 0.599672 9 1 0 -0.992950 -0.146302 2.171550 10 6 0 2.751311 -1.100315 -0.022886 11 6 0 2.963501 0.166127 -0.579476 12 1 0 1.374612 -2.390353 1.022241 13 1 0 3.533001 -1.856734 -0.080900 14 1 0 3.909967 0.394932 -1.065751 15 16 0 -2.055160 -0.290736 -0.017771 16 8 0 -1.663828 1.331595 -0.174990 17 8 0 -1.733758 -1.077319 -1.202572 18 1 0 -0.455413 2.316833 1.137960 19 1 0 -0.916304 -1.795656 1.540092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499124 0.000000 3 C 2.516200 1.409710 0.000000 4 C 2.863015 2.488392 1.484838 0.000000 5 H 2.728700 2.162560 3.420116 4.649170 0.000000 6 H 1.109361 2.183749 3.436604 3.925063 2.439656 7 C 2.517570 1.400652 2.431312 3.777698 1.089282 8 C 3.803609 2.432925 1.402702 2.520784 3.891623 9 H 2.929983 2.875880 2.157985 1.104334 4.966609 10 C 4.299383 2.800510 2.423566 3.794759 3.407910 11 C 3.799843 2.424092 2.802275 4.285789 2.156188 12 H 4.677294 3.420404 2.163320 2.744600 4.979746 13 H 5.388516 3.889752 3.410227 4.673638 4.305328 14 H 4.672925 3.409999 3.890667 5.374008 2.481608 15 S 2.740512 3.010983 2.673025 1.841986 4.910991 16 O 1.436971 2.462488 2.934585 2.658249 3.945154 17 O 3.504893 3.382125 3.001019 2.652321 5.008098 18 H 1.109616 2.165861 2.957599 3.074326 3.335336 19 H 3.956485 3.428556 2.168074 1.103128 5.549367 6 7 8 9 10 6 H 0.000000 7 C 2.670955 0.000000 8 C 4.596958 2.802390 0.000000 9 H 4.034960 4.194897 3.233082 0.000000 10 C 4.838007 2.422063 1.396097 4.443555 0.000000 11 C 4.053757 1.396550 2.424265 4.829002 1.399533 12 H 5.550645 3.890558 1.088240 3.458616 2.156800 13 H 5.905626 3.408051 2.156215 5.336979 1.089300 14 H 4.741189 2.157166 3.409276 5.900139 2.160049 15 S 3.522987 4.286634 3.811517 2.437678 4.874178 16 O 2.005936 3.642658 4.280351 2.853157 5.042893 17 O 4.070849 4.354647 3.749662 3.577749 4.637675 18 H 1.809574 3.159273 4.252905 2.724755 4.827789 19 H 5.002031 4.591767 2.658160 1.767762 4.046949 11 12 13 14 15 11 C 0.000000 12 H 3.409641 0.000000 13 H 2.159833 2.481998 0.000000 14 H 1.088399 4.306454 2.486370 0.000000 15 S 5.070621 4.153716 5.803782 6.095174 0.000000 16 O 4.788955 4.951604 6.097650 5.721711 1.676251 17 O 4.898842 4.041759 5.440992 5.834199 1.458001 18 H 4.389088 5.051731 5.900147 5.254197 3.270217 19 H 4.836739 2.422835 4.735785 5.906097 2.447186 16 17 18 19 16 O 0.000000 17 O 2.619864 0.000000 18 H 2.038332 4.316541 0.000000 19 H 3.644173 2.950669 4.157728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220802 0.8107511 0.6754700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2496137695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000502 -0.000175 -0.000279 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765585188180E-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 -0.000034901 -0.000070433 -0.000493658 2 6 -0.000037403 -0.000190460 -0.000353758 3 6 0.000089068 -0.000160449 -0.000217294 4 6 0.000076837 -0.000295023 -0.000259097 5 1 -0.000000009 -0.000025663 -0.000030248 6 1 -0.000044864 -0.000110780 -0.000033080 7 6 0.000076034 -0.000166002 -0.000211086 8 6 0.000256169 0.000066215 0.000189239 9 1 0.000016058 -0.000051902 -0.000017037 10 6 0.000365399 0.000146591 0.000461716 11 6 0.000217896 0.000073036 0.000227296 12 1 0.000026438 0.000015875 0.000028375 13 1 0.000023544 0.000046256 0.000073550 14 1 0.000017564 0.000014571 0.000035775 15 16 -0.000407003 -0.000009023 0.000275400 16 8 -0.000181530 0.000110189 0.000799134 17 8 -0.000515435 0.000625876 -0.000270519 18 1 0.000045921 0.000001818 -0.000157062 19 1 0.000010216 -0.000020690 -0.000047647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799134 RMS 0.000230459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 48 Maximum DWI gradient std dev = 0.046766984 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 9.82573 # 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 -0.361781 1.857548 0.119016 2 6 0 0.733135 0.833931 0.084796 3 6 0 0.526697 -0.436259 0.659939 4 6 0 -0.800546 -0.742716 1.251010 5 1 0 2.119874 2.107165 -0.979610 6 1 0 -0.234905 2.647648 -0.649496 7 6 0 1.957749 1.129155 -0.528150 8 6 0 1.544674 -1.399953 0.604346 9 1 0 -0.988910 -0.159188 2.169703 10 6 0 2.760061 -1.096888 -0.011973 11 6 0 2.969329 0.167545 -0.574213 12 1 0 1.382904 -2.388020 1.030791 13 1 0 3.545863 -1.849662 -0.060763 14 1 0 3.917364 0.398359 -1.056459 15 16 0 -2.058901 -0.290598 -0.014978 16 8 0 -1.669367 1.332454 -0.161316 17 8 0 -1.742865 -1.066654 -1.208172 18 1 0 -0.440744 2.329617 1.120318 19 1 0 -0.913190 -1.804721 1.527701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499267 0.000000 3 C 2.518639 1.409535 0.000000 4 C 2.869721 2.489588 1.484876 0.000000 5 H 2.725417 2.162667 3.419845 4.650413 0.000000 6 H 1.109490 2.183084 3.435861 3.927651 2.438459 7 C 2.515869 1.400907 2.431046 3.778558 1.089314 8 C 3.805447 2.432852 1.402880 2.519958 3.890970 9 H 2.943779 2.880722 2.157133 1.104528 4.971827 10 C 4.300204 2.801046 2.424007 3.794534 3.407656 11 C 3.799075 2.424650 2.802527 4.286254 2.155933 12 H 4.679754 3.420245 2.163328 2.742804 4.979108 13 H 5.389379 3.890283 3.410642 4.673045 4.305137 14 H 4.671409 3.410499 3.890917 5.374490 2.481309 15 S 2.740931 3.011642 2.676201 1.841356 4.913445 16 O 1.436695 2.465991 2.936921 2.656284 3.953243 17 O 3.495680 3.378545 3.006352 2.653390 5.004610 18 H 1.109815 2.165034 2.966136 3.096089 3.319028 19 H 3.962406 3.428534 2.167712 1.103223 5.548778 6 7 8 9 10 6 H 0.000000 7 C 2.669884 0.000000 8 C 4.595878 2.801708 0.000000 9 H 4.049042 4.197742 3.226280 0.000000 10 C 4.837129 2.421861 1.396018 4.437767 0.000000 11 C 4.052616 1.396463 2.423983 4.827368 1.399534 12 H 5.549650 3.889892 1.088255 3.448233 2.156604 13 H 5.904796 3.407918 2.156239 5.328869 1.089281 14 H 4.739859 2.157143 3.409085 5.898348 2.160108 15 S 3.516087 4.290981 3.820992 2.436182 4.885951 16 O 2.006424 3.651283 4.287463 2.849854 5.054091 17 O 4.047481 4.356438 3.768849 3.577986 4.659201 18 H 1.809905 3.148226 4.256502 2.756056 4.823710 19 H 5.002385 4.590909 2.656598 1.767959 4.045294 11 12 13 14 15 11 C 0.000000 12 H 3.409353 0.000000 13 H 2.159895 2.481876 0.000000 14 H 1.088397 4.306275 2.486568 0.000000 15 S 5.079935 4.163992 5.817746 6.105333 0.000000 16 O 4.800520 4.957761 6.110204 5.734577 1.675544 17 O 4.912222 4.065636 5.468117 5.848716 1.458031 18 H 4.378880 5.058637 5.895283 5.240346 3.282203 19 H 4.835476 2.420579 4.733750 5.904719 2.446443 16 17 18 19 16 O 0.000000 17 O 2.618592 0.000000 18 H 2.036280 4.318801 0.000000 19 H 3.642314 2.952645 4.181139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278995 0.8077571 0.6734070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1489461271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766807751930E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-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 -0.000046426 -0.000058104 -0.000442205 2 6 -0.000032287 -0.000161511 -0.000297737 3 6 0.000079659 -0.000140749 -0.000183720 4 6 0.000064890 -0.000261951 -0.000227999 5 1 0.000000662 -0.000022699 -0.000024887 6 1 -0.000045531 -0.000111145 -0.000018399 7 6 0.000070642 -0.000144008 -0.000174344 8 6 0.000216963 0.000063013 0.000163740 9 1 0.000013756 -0.000048075 -0.000017002 10 6 0.000307644 0.000130440 0.000395535 11 6 0.000181078 0.000067654 0.000196762 12 1 0.000022098 0.000014968 0.000024223 13 1 0.000017069 0.000042255 0.000062593 14 1 0.000013866 0.000013071 0.000030762 15 16 -0.000344007 -0.000009661 0.000231820 16 8 -0.000112826 0.000101666 0.000704313 17 8 -0.000453178 0.000546671 -0.000222614 18 1 0.000037146 -0.000005834 -0.000157223 19 1 0.000008783 -0.000016001 -0.000043619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704313 RMS 0.000200021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056367340 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 10.09154 # 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 -0.360653 1.855249 0.106506 2 6 0 0.732491 0.829394 0.076493 3 6 0 0.528102 -0.439400 0.654989 4 6 0 -0.798792 -0.750046 1.244758 5 1 0 2.119233 2.102642 -0.988122 6 1 0 -0.239308 2.632934 -0.675634 7 6 0 1.958902 1.126124 -0.532730 8 6 0 1.550793 -1.398873 0.608982 9 1 0 -0.985024 -0.172501 2.167887 10 6 0 2.768555 -1.093417 -0.001242 11 6 0 2.975026 0.169037 -0.568952 12 1 0 1.390996 -2.385632 1.039222 13 1 0 3.558283 -1.842572 -0.041070 14 1 0 3.924565 0.401851 -1.047258 15 16 0 -2.062564 -0.290460 -0.012200 16 8 0 -1.674530 1.333213 -0.147476 17 8 0 -1.752003 -1.055995 -1.213646 18 1 0 -0.426170 2.343041 1.101442 19 1 0 -0.910098 -1.813967 1.514946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499414 0.000000 3 C 2.521137 1.409350 0.000000 4 C 2.876655 2.490843 1.484917 0.000000 5 H 2.721993 2.162780 3.419574 4.651715 0.000000 6 H 1.109622 2.182394 3.434925 3.930074 2.437535 7 C 2.514076 1.401173 2.430788 3.779465 1.089346 8 C 3.807285 2.432763 1.403069 2.519076 3.890305 9 H 2.958192 2.885754 2.156304 1.104720 4.977255 10 C 4.300951 2.801571 2.424460 3.794257 3.407395 11 C 3.798198 2.425208 2.802796 4.286720 2.155670 12 H 4.682233 3.420068 2.163340 2.740905 4.978459 13 H 5.390149 3.890799 3.411068 4.672373 4.304937 14 H 4.669757 3.411004 3.891184 5.374971 2.481010 15 S 2.741288 3.012353 2.679343 1.840729 4.915972 16 O 1.436420 2.469361 2.938995 2.654279 3.961230 17 O 3.486259 3.375182 3.011788 2.654424 5.001431 18 H 1.110014 2.164288 2.975220 3.118745 3.301991 19 H 3.968468 3.428498 2.167344 1.103321 5.548154 6 7 8 9 10 6 H 0.000000 7 C 2.668899 0.000000 8 C 4.594581 2.801013 0.000000 9 H 4.063516 4.200769 3.219401 0.000000 10 C 4.836087 2.421648 1.395930 4.431993 0.000000 11 C 4.051434 1.396366 2.423697 4.825860 1.399540 12 H 5.548390 3.889214 1.088272 3.437630 2.156399 13 H 5.903772 3.407771 2.156258 5.320739 1.089261 14 H 4.738532 2.157115 3.408890 5.896703 2.160170 15 S 3.508652 4.295329 3.830248 2.434704 4.897405 16 O 2.007010 3.659663 4.294093 2.846665 5.064674 17 O 4.023170 4.358452 3.787875 3.578210 4.680466 18 H 1.810236 3.136873 4.260613 2.788830 4.819899 19 H 5.002352 4.590019 2.655007 1.768151 4.043576 11 12 13 14 15 11 C 0.000000 12 H 3.409063 0.000000 13 H 2.159957 2.481749 0.000000 14 H 1.088395 4.306093 2.486767 0.000000 15 S 5.089050 4.174004 5.831278 6.115256 0.000000 16 O 4.811582 4.963417 6.122030 5.746905 1.674868 17 O 4.925560 4.089228 5.494794 5.863141 1.458069 18 H 4.368598 5.066193 5.890717 5.226283 3.294436 19 H 4.834162 2.418294 4.731641 5.903279 2.445695 16 17 18 19 16 O 0.000000 17 O 2.617448 0.000000 18 H 2.034196 4.320985 0.000000 19 H 3.640431 2.954410 4.205459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9336580 0.8048515 0.6713894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0509505742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000475 -0.000188 -0.000332 Rot= 1.000000 0.000234 0.000066 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767866211406E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058660 -0.000045608 -0.000395551 2 6 -0.000028364 -0.000133940 -0.000248420 3 6 0.000069919 -0.000122274 -0.000154427 4 6 0.000054178 -0.000229271 -0.000197816 5 1 0.000001323 -0.000019757 -0.000019980 6 1 -0.000046661 -0.000113075 -0.000003014 7 6 0.000065543 -0.000123505 -0.000140522 8 6 0.000180214 0.000058450 0.000137965 9 1 0.000011793 -0.000044019 -0.000016967 10 6 0.000255021 0.000113641 0.000334585 11 6 0.000148982 0.000062322 0.000170326 12 1 0.000018010 0.000013759 0.000020144 13 1 0.000011488 0.000038000 0.000052555 14 1 0.000010628 0.000011669 0.000026587 15 16 -0.000287163 -0.000011717 0.000193817 16 8 -0.000052302 0.000096098 0.000618742 17 8 -0.000390224 0.000474896 -0.000179267 18 1 0.000028805 -0.000014194 -0.000159363 19 1 0.000007470 -0.000011473 -0.000039395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618742 RMS 0.000172565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069384307 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 10.35735 # 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 -0.359619 1.852889 0.093449 2 6 0 0.731884 0.824931 0.068405 3 6 0 0.529461 -0.442478 0.650146 4 6 0 -0.797096 -0.757470 1.238483 5 1 0 2.118795 2.098305 -0.996080 6 1 0 -0.244171 2.617192 -0.702842 7 6 0 1.960135 1.123219 -0.536979 8 6 0 1.556715 -1.397762 0.613505 9 1 0 -0.981278 -0.186141 2.166107 10 6 0 2.776745 -1.089944 0.009249 11 6 0 2.980597 0.170601 -0.563652 12 1 0 1.398790 -2.383238 1.047406 13 1 0 3.570187 -1.835544 -0.021935 14 1 0 3.931600 0.405410 -1.038055 15 16 0 -2.066138 -0.290339 -0.009424 16 8 0 -1.679344 1.333871 -0.133415 17 8 0 -1.761042 -1.045329 -1.218975 18 1 0 -0.411691 2.357236 1.081120 19 1 0 -0.907030 -1.823324 1.501933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499568 0.000000 3 C 2.523704 1.409157 0.000000 4 C 2.883828 2.492159 1.484963 0.000000 5 H 2.718426 2.162899 3.419301 4.653079 0.000000 6 H 1.109760 2.181674 3.433753 3.932278 2.436974 7 C 2.512193 1.401451 2.430534 3.780420 1.089377 8 C 3.809138 2.432663 1.403268 2.518134 3.889626 9 H 2.973216 2.890942 2.155500 1.104910 4.982828 10 C 4.301643 2.802089 2.424922 3.793929 3.407127 11 C 3.797225 2.425769 2.803076 4.287187 2.155398 12 H 4.684742 3.419877 2.163354 2.738895 4.977799 13 H 5.390847 3.891305 3.411501 4.671622 4.304726 14 H 4.667982 3.411515 3.891463 5.375451 2.480709 15 S 2.741572 3.013107 2.682408 1.840096 4.918615 16 O 1.436148 2.472604 2.940783 2.652201 3.969183 17 O 3.476508 3.371928 3.017192 2.655401 4.998525 18 H 1.110212 2.163634 2.984946 3.142403 3.284078 19 H 3.974673 3.428454 2.166976 1.103420 5.547510 6 7 8 9 10 6 H 0.000000 7 C 2.668038 0.000000 8 C 4.593018 2.800305 0.000000 9 H 4.078341 4.203927 3.212477 0.000000 10 C 4.834859 2.421426 1.395834 4.426244 0.000000 11 C 4.050223 1.396257 2.423407 4.824449 1.399552 12 H 5.546800 3.888525 1.088289 3.426872 2.156187 13 H 5.902526 3.407611 2.156271 5.312616 1.089239 14 H 4.737236 2.157082 3.408689 5.895164 2.160235 15 S 3.500589 4.299689 3.839205 2.433251 4.908486 16 O 2.007705 3.667839 4.300208 2.843507 5.074639 17 O 3.997667 4.360604 3.806535 3.578409 4.701280 18 H 1.810569 3.125156 4.265361 2.823188 4.816439 19 H 5.001859 4.589108 2.653384 1.768335 4.041801 11 12 13 14 15 11 C 0.000000 12 H 3.408771 0.000000 13 H 2.160022 2.481618 0.000000 14 H 1.088393 4.305907 2.486965 0.000000 15 S 5.097957 4.183640 5.844312 6.124950 0.000000 16 O 4.822173 4.968515 6.133123 5.758742 1.674228 17 O 4.938732 4.112301 5.520811 5.877376 1.458117 18 H 4.358241 5.074552 5.886551 5.211977 3.306983 19 H 4.832807 2.415968 4.729461 5.901791 2.444949 16 17 18 19 16 O 0.000000 17 O 2.616430 0.000000 18 H 2.032072 4.323035 0.000000 19 H 3.638504 2.956002 4.230783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9393584 0.8020507 0.6694261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9566079520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000459 -0.000194 -0.000364 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768776159385E-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=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-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 -0.000071436 -0.000033158 -0.000353055 2 6 -0.000025625 -0.000107946 -0.000205458 3 6 0.000060250 -0.000105215 -0.000128963 4 6 0.000044713 -0.000198041 -0.000169286 5 1 0.000001881 -0.000016907 -0.000015642 6 1 -0.000048249 -0.000116690 0.000013482 7 6 0.000060328 -0.000104794 -0.000110369 8 6 0.000146938 0.000053056 0.000113450 9 1 0.000010120 -0.000039898 -0.000016892 10 6 0.000208073 0.000096966 0.000279681 11 6 0.000121198 0.000057133 0.000147184 12 1 0.000014317 0.000012351 0.000016348 13 1 0.000006875 0.000033622 0.000043558 14 1 0.000007790 0.000010354 0.000023068 15 16 -0.000236675 -0.000014356 0.000160729 16 8 0.000001619 0.000093517 0.000542039 17 8 -0.000329190 0.000410863 -0.000141103 18 1 0.000020797 -0.000023578 -0.000163623 19 1 0.000006276 -0.000007279 -0.000035148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542039 RMS 0.000148384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.087063138 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 10.62315 # 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 -0.358714 1.850458 0.079761 2 6 0 0.731305 0.820563 0.060538 3 6 0 0.530753 -0.445479 0.645407 4 6 0 -0.795463 -0.764943 1.232228 5 1 0 2.118596 2.094199 -1.003392 6 1 0 -0.249575 2.600258 -0.731271 7 6 0 1.961456 1.120460 -0.540846 8 6 0 1.562385 -1.396646 0.617855 9 1 0 -0.977667 -0.200007 2.164371 10 6 0 2.784587 -1.086511 0.019443 11 6 0 2.986034 0.172232 -0.558289 12 1 0 1.406204 -2.380883 1.055234 13 1 0 3.581510 -1.828658 -0.003466 14 1 0 3.938479 0.409033 -1.028790 15 16 0 -2.069610 -0.290251 -0.006643 16 8 0 -1.683825 1.334430 -0.119085 17 8 0 -1.769852 -1.034637 -1.224147 18 1 0 -0.397326 2.372306 1.059145 19 1 0 -0.903992 -1.832726 1.488774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499731 0.000000 3 C 2.526347 1.408955 0.000000 4 C 2.891237 2.493533 1.485014 0.000000 5 H 2.714718 2.163024 3.419027 4.654507 0.000000 6 H 1.109903 2.180917 3.432297 3.934196 2.436879 7 C 2.510227 1.401740 2.430283 3.781421 1.089407 8 C 3.811017 2.432553 1.403476 2.517132 3.888935 9 H 2.988830 2.896249 2.154725 1.105098 4.988482 10 C 4.302297 2.802604 2.425391 3.793549 3.406854 11 C 3.796168 2.426332 2.803365 4.287653 2.155116 12 H 4.687294 3.419674 2.163369 2.736773 4.977128 13 H 5.391491 3.891804 3.411941 4.670795 4.304506 14 H 4.666096 3.412031 3.891750 5.375931 2.480404 15 S 2.741763 3.013891 2.685358 1.839452 4.921400 16 O 1.435877 2.475716 2.942256 2.650019 3.977141 17 O 3.466304 3.368675 3.022436 2.656304 4.995836 18 H 1.110410 2.163083 2.995400 3.167145 3.265159 19 H 3.981016 3.428410 2.166614 1.103519 5.546861 6 7 8 9 10 6 H 0.000000 7 C 2.667343 0.000000 8 C 4.591142 2.799585 0.000000 9 H 4.093452 4.207170 3.205545 0.000000 10 C 4.833422 2.421196 1.395728 4.420538 0.000000 11 C 4.049000 1.396138 2.423111 4.823107 1.399567 12 H 5.544815 3.887825 1.088308 3.416028 2.155969 13 H 5.901034 3.407440 2.156279 5.304537 1.089217 14 H 4.736008 2.157043 3.408480 5.893699 2.160303 15 S 3.491798 4.304065 3.847791 2.431828 4.919139 16 O 2.008523 3.675832 4.305779 2.840304 5.083979 17 O 3.970722 4.362798 3.824635 3.578578 4.721453 18 H 1.810906 3.113028 4.270856 2.859216 4.813415 19 H 5.000820 4.588187 2.651732 1.768511 4.039973 11 12 13 14 15 11 C 0.000000 12 H 3.408477 0.000000 13 H 2.160087 2.481482 0.000000 14 H 1.088392 4.305717 2.487162 0.000000 15 S 5.106637 4.192804 5.856779 6.134403 0.000000 16 O 4.832306 4.973012 6.143471 5.770114 1.673637 17 O 4.951601 4.134645 5.545954 5.891298 1.458177 18 H 4.347821 5.083852 5.882889 5.197414 3.319887 19 H 4.831420 2.413595 4.727211 5.900265 2.444210 16 17 18 19 16 O 0.000000 17 O 2.615538 0.000000 18 H 2.029899 4.324872 0.000000 19 H 3.636512 2.957465 4.257181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449988 0.7993723 0.6675282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8669696686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000248 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769554266788E-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=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-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 -0.000084494 -0.000020963 -0.000314340 2 6 -0.000024002 -0.000083798 -0.000168648 3 6 0.000051011 -0.000089791 -0.000107014 4 6 0.000036538 -0.000169261 -0.000143150 5 1 0.000002270 -0.000014242 -0.000011953 6 1 -0.000050224 -0.000121930 0.000031354 7 6 0.000054721 -0.000088125 -0.000084473 8 6 0.000117935 0.000047349 0.000091443 9 1 0.000008701 -0.000035875 -0.000016741 10 6 0.000167341 0.000081214 0.000231559 11 6 0.000097458 0.000052112 0.000126779 12 1 0.000011132 0.000010855 0.000013006 13 1 0.000003269 0.000029288 0.000035713 14 1 0.000005337 0.000009131 0.000020064 15 16 -0.000192874 -0.000016934 0.000132227 16 8 0.000050166 0.000093876 0.000473803 17 8 -0.000272521 0.000354895 -0.000108620 18 1 0.000013037 -0.000034229 -0.000169943 19 1 0.000005199 -0.000003573 -0.000031064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473803 RMS 0.000127830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110734439 at pt 142 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 10.88895 # 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 -0.357974 1.847936 0.065390 2 6 0 0.730741 0.816305 0.052904 3 6 0 0.531959 -0.448390 0.640780 4 6 0 -0.793904 -0.772423 1.226040 5 1 0 2.118644 2.090356 -1.009994 6 1 0 -0.255599 2.581984 -0.760991 7 6 0 1.962861 1.117867 -0.544299 8 6 0 1.567763 -1.395547 0.621994 9 1 0 -0.974188 -0.214003 2.162692 10 6 0 2.792040 -1.083157 0.029291 11 6 0 2.991322 0.173918 -0.552853 12 1 0 1.413181 -2.378603 1.062636 13 1 0 3.592197 -1.821983 0.014240 14 1 0 3.945193 0.412710 -1.019438 15 16 0 -2.072965 -0.290209 -0.003851 16 8 0 -1.687975 1.334891 -0.104456 17 8 0 -1.778311 -1.023899 -1.229159 18 1 0 -0.383120 2.388298 1.035348 19 1 0 -0.900993 -1.842110 1.475579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499906 0.000000 3 C 2.529064 1.408746 0.000000 4 C 2.898866 2.494964 1.485072 0.000000 5 H 2.710877 2.163153 3.418750 4.655995 0.000000 6 H 1.110051 2.180118 3.430507 3.935749 2.437361 7 C 2.508186 1.402038 2.430032 3.782467 1.089437 8 C 3.812932 2.432438 1.403691 2.516073 3.888235 9 H 3.004993 2.901641 2.153980 1.105284 4.994158 10 C 4.302929 2.803117 2.425864 3.793120 3.406576 11 C 3.795042 2.426897 2.803657 4.288118 2.154826 12 H 4.689895 3.419461 2.163385 2.734545 4.976451 13 H 5.392103 3.892299 3.412385 4.669895 4.304278 14 H 4.664115 3.412551 3.892041 5.376407 2.480094 15 S 2.741834 3.014691 2.688159 1.838794 4.924327 16 O 1.435606 2.478686 2.943395 2.647708 3.985107 17 O 3.455524 3.365319 3.027413 2.657123 4.993283 18 H 1.110604 2.162648 3.006634 3.193002 3.245153 19 H 3.987473 3.428371 2.166263 1.103616 5.546221 6 7 8 9 10 6 H 0.000000 7 C 2.666863 0.000000 8 C 4.588905 2.798856 0.000000 9 H 4.108752 4.210456 3.198642 0.000000 10 C 4.831761 2.420961 1.395614 4.414895 0.000000 11 C 4.047789 1.396010 2.422810 4.821819 1.399587 12 H 5.542370 3.887118 1.088329 3.405165 2.155744 13 H 5.899275 3.407260 2.156281 5.296538 1.089193 14 H 4.734891 2.156999 3.408264 5.892285 2.160373 15 S 3.482180 4.308440 3.855951 2.430438 4.929315 16 O 2.009473 3.683635 4.310783 2.836993 5.092680 17 O 3.942109 4.364924 3.842017 3.578715 4.740814 18 H 1.811246 3.100469 4.277182 2.896935 4.810903 19 H 4.999139 4.587269 2.650053 1.768676 4.038100 11 12 13 14 15 11 C 0.000000 12 H 3.408181 0.000000 13 H 2.160155 2.481344 0.000000 14 H 1.088390 4.305524 2.487358 0.000000 15 S 5.115058 4.201428 5.868622 6.143593 0.000000 16 O 4.841977 4.976878 6.153061 5.781020 1.673108 17 O 4.964025 4.156099 5.570039 5.904771 1.458252 18 H 4.337363 5.094191 5.879819 5.182604 3.333153 19 H 4.830013 2.411172 4.724900 5.898715 2.443487 16 17 18 19 16 O 0.000000 17 O 2.614767 0.000000 18 H 2.027675 4.326388 0.000000 19 H 3.634445 2.958845 4.284664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9505732 0.7968318 0.6657086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7830718561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770218185158E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-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 -0.000097370 -0.000009289 -0.000279322 2 6 -0.000023374 -0.000061779 -0.000137876 3 6 0.000042542 -0.000076244 -0.000088389 4 6 0.000029657 -0.000143787 -0.000120139 5 1 0.000002457 -0.000011847 -0.000008948 6 1 -0.000052432 -0.000128496 0.000050583 7 6 0.000048688 -0.000073690 -0.000063161 8 6 0.000093681 0.000041806 0.000072827 9 1 0.000007499 -0.000032113 -0.000016498 10 6 0.000133227 0.000067135 0.000190739 11 6 0.000077615 0.000047306 0.000108860 12 1 0.000008523 0.000009388 0.000010228 13 1 0.000000649 0.000025182 0.000029099 14 1 0.000003275 0.000008007 0.000017478 15 16 -0.000155882 -0.000019067 0.000107902 16 8 0.000093954 0.000096778 0.000413680 17 8 -0.000222449 0.000307390 -0.000081731 18 1 0.000005484 -0.000046218 -0.000177988 19 1 0.000004253 -0.000000462 -0.000027343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413680 RMS 0.000111227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.141325448 at pt 188 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 11.15475 # 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 -0.357436 1.845295 0.050326 2 6 0 0.730183 0.812168 0.045517 3 6 0 0.533069 -0.451203 0.636281 4 6 0 -0.792424 -0.779875 1.219956 5 1 0 2.118924 2.086797 -1.015862 6 1 0 -0.262307 2.562261 -0.791970 7 6 0 1.964332 1.115451 -0.547326 8 6 0 1.572826 -1.394477 0.625906 9 1 0 -0.970846 -0.228049 2.161079 10 6 0 2.799082 -1.079907 0.038760 11 6 0 2.996437 0.175651 -0.547359 12 1 0 1.419698 -2.376417 1.069587 13 1 0 3.602221 -1.815568 0.031121 14 1 0 3.951719 0.416425 -1.010018 15 16 0 -2.076194 -0.290219 -0.001050 16 8 0 -1.691785 1.335262 -0.089530 17 8 0 -1.786323 -1.013091 -1.234013 18 1 0 -0.369141 2.405175 1.009628 19 1 0 -0.898047 -1.851427 1.462433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500097 0.000000 3 C 2.531847 1.408532 0.000000 4 C 2.906676 2.496445 1.485137 0.000000 5 H 2.706924 2.163286 3.418473 4.657535 0.000000 6 H 1.110204 2.179276 3.428336 3.936844 2.438534 7 C 2.506086 1.402344 2.429783 3.783550 1.089467 8 C 3.814883 2.432320 1.403911 2.514963 3.887531 9 H 3.021640 2.907086 2.153269 1.105468 4.999814 10 C 4.303551 2.803629 2.426338 3.792645 3.406297 11 C 3.793864 2.427460 2.803950 4.288578 2.154531 12 H 4.692542 3.419243 2.163403 2.732223 4.975770 13 H 5.392697 3.892789 3.412830 4.668929 4.304045 14 H 4.662062 3.413072 3.892332 5.376878 2.479781 15 S 2.741749 3.015489 2.690793 1.838121 4.927379 16 O 1.435333 2.481491 2.944187 2.645262 3.993043 17 O 3.444070 3.361781 3.032046 2.657855 4.990777 18 H 1.110795 2.162336 3.018654 3.219930 3.224041 19 H 3.994003 3.428341 2.165928 1.103710 5.545599 6 7 8 9 10 6 H 0.000000 7 C 2.666651 0.000000 8 C 4.586269 2.798123 0.000000 9 H 4.124119 4.213754 3.191798 0.000000 10 C 4.829865 2.420723 1.395493 4.409338 0.000000 11 C 4.046622 1.395874 2.422504 4.820575 1.399611 12 H 5.539411 3.886409 1.088350 3.394340 2.155515 13 H 5.897240 3.407074 2.156278 5.288656 1.089169 14 H 4.733938 2.156949 3.408042 5.890913 2.160444 15 S 3.471654 4.312792 3.863653 2.429087 4.938979 16 O 2.010561 3.691218 4.315207 2.833538 5.100725 17 O 3.911671 4.366881 3.858580 3.578820 4.759239 18 H 1.811587 3.087490 4.284371 2.936283 4.808953 19 H 4.996713 4.586361 2.648356 1.768831 4.036193 11 12 13 14 15 11 C 0.000000 12 H 3.407884 0.000000 13 H 2.160224 2.481204 0.000000 14 H 1.088388 4.305329 2.487552 0.000000 15 S 5.123190 4.209483 5.879807 6.152487 0.000000 16 O 4.851158 4.980105 6.161883 5.791433 1.672659 17 O 4.975882 4.176578 5.592937 5.917670 1.458344 18 H 4.326905 5.105601 5.877404 5.167585 3.346737 19 H 4.828594 2.408710 4.722537 5.897152 2.442783 16 17 18 19 16 O 0.000000 17 O 2.614105 0.000000 18 H 2.025401 4.327456 0.000000 19 H 3.632300 2.960180 4.313170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9560747 0.7944406 0.6639788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7057926678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000397 -0.000211 -0.000473 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770786197452E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109393 0.000001473 -0.000248218 2 6 -0.000023673 -0.000042240 -0.000112937 3 6 0.000035112 -0.000064681 -0.000073062 4 6 0.000024086 -0.000122321 -0.000100757 5 1 0.000002454 -0.000009791 -0.000006617 6 1 -0.000054630 -0.000135808 0.000070755 7 6 0.000042624 -0.000061632 -0.000046455 8 6 0.000074445 0.000036754 0.000057984 9 1 0.000006526 -0.000028771 -0.000016218 10 6 0.000105746 0.000055227 0.000157491 11 6 0.000061542 0.000043001 0.000093426 12 1 0.000006497 0.000008061 0.000008038 13 1 -0.000001072 0.000021481 0.000023732 14 1 0.000001615 0.000006999 0.000015275 15 16 -0.000125877 -0.000020350 0.000087775 16 8 0.000132968 0.000101590 0.000361359 17 8 -0.000180594 0.000268307 -0.000060381 18 1 -0.000001825 -0.000059321 -0.000187111 19 1 0.000003451 0.000002022 -0.000024080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361359 RMS 0.000098736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178588736 at pt 186 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 11.42054 # 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 -0.357131 1.842497 0.034607 2 6 0 0.729623 0.808155 0.038389 3 6 0 0.534083 -0.453919 0.631925 4 6 0 -0.791027 -0.787278 1.213998 5 1 0 2.119396 2.083526 -1.021018 6 1 0 -0.269737 2.541031 -0.824057 7 6 0 1.965844 1.113213 -0.549940 8 6 0 1.577579 -1.393443 0.629604 9 1 0 -0.967642 -0.242095 2.159538 10 6 0 2.805714 -1.076771 0.047839 11 6 0 3.001363 0.177422 -0.541829 12 1 0 1.425771 -2.374333 1.076105 13 1 0 3.611596 -1.809429 0.047165 14 1 0 3.958032 0.420166 -1.000572 15 16 0 -2.079293 -0.290278 0.001758 16 8 0 -1.695230 1.335551 -0.074342 17 8 0 -1.793851 -1.002196 -1.238718 18 1 0 -0.355477 2.422811 0.981973 19 1 0 -0.895163 -1.860647 1.449389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500304 0.000000 3 C 2.534675 1.408315 0.000000 4 C 2.914608 2.497967 1.485212 0.000000 5 H 2.702892 2.163419 3.418196 4.659117 0.000000 6 H 1.110357 2.178392 3.425746 3.937392 2.440504 7 C 2.503949 1.402652 2.429537 3.784664 1.089495 8 C 3.816861 2.432200 1.404135 2.513811 3.886828 9 H 3.038680 2.912560 2.152591 1.105650 5.005423 10 C 4.304170 2.804137 2.426809 3.792133 3.406018 11 C 3.792655 2.428019 2.804239 4.289032 2.154233 12 H 4.695222 3.419022 2.163422 2.729827 4.975093 13 H 5.393283 3.893274 3.413273 4.667909 4.303809 14 H 4.659962 3.413590 3.892621 5.377341 2.479469 15 S 2.741469 3.016274 2.693256 1.837434 4.930518 16 O 1.435052 2.484103 2.944631 2.642689 4.000879 17 O 3.431880 3.358019 3.036312 2.658508 4.988243 18 H 1.110977 2.162154 3.031407 3.247801 3.201888 19 H 4.000545 3.428317 2.165612 1.103801 5.544996 6 7 8 9 10 6 H 0.000000 7 C 2.666763 0.000000 8 C 4.583208 2.797391 0.000000 9 H 4.139408 4.217045 3.185035 0.000000 10 C 4.827741 2.420486 1.395366 4.403880 0.000000 11 C 4.045540 1.395733 2.422196 4.819375 1.399638 12 H 5.535899 3.885703 1.088373 3.383591 2.155282 13 H 5.894936 3.406885 2.156270 5.280915 1.089144 14 H 4.733208 2.156895 3.407815 5.889579 2.160514 15 S 3.460170 4.317093 3.870902 2.427778 4.948130 16 O 2.011786 3.698525 4.319054 2.829942 5.108103 17 O 3.879346 4.368601 3.874305 3.578899 4.776692 18 H 1.811924 3.074140 4.292396 2.977101 4.807577 19 H 4.993445 4.585469 2.646655 1.768976 4.034265 11 12 13 14 15 11 C 0.000000 12 H 3.407588 0.000000 13 H 2.160295 2.481061 0.000000 14 H 1.088387 4.305132 2.487742 0.000000 15 S 5.131013 4.216988 5.890340 6.161063 0.000000 16 O 4.859814 4.982712 6.169932 5.801310 1.672309 17 O 4.987106 4.196086 5.614621 5.929922 1.458454 18 H 4.316493 5.118037 5.875660 5.152420 3.360538 19 H 4.827172 2.406232 4.720141 5.895585 2.442101 16 17 18 19 16 O 0.000000 17 O 2.613534 0.000000 18 H 2.023085 4.327940 0.000000 19 H 3.630089 2.961503 4.342552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9615006 0.7922014 0.6623462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6356409646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000372 -0.000219 -0.000509 Rot= 1.000000 0.000275 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771276645097E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119910 0.000010961 -0.000221642 2 6 -0.000024533 -0.000025402 -0.000093688 3 6 0.000028937 -0.000055344 -0.000060911 4 6 0.000019755 -0.000105182 -0.000085313 5 1 0.000002311 -0.000008109 -0.000004879 6 1 -0.000056532 -0.000143028 0.000091021 7 6 0.000036816 -0.000051840 -0.000033868 8 6 0.000059841 0.000032479 0.000046825 9 1 0.000005765 -0.000025971 -0.000015952 10 6 0.000084723 0.000045868 0.000131539 11 6 0.000049146 0.000039237 0.000080712 12 1 0.000005011 0.000006938 0.000006403 13 1 -0.000002060 0.000018332 0.000019566 14 1 0.000000373 0.000006141 0.000013449 15 16 -0.000102628 -0.000020829 0.000071798 16 8 0.000166827 0.000107388 0.000316620 17 8 -0.000147854 0.000237475 -0.000043919 18 1 -0.000008798 -0.000073028 -0.000196348 19 1 0.000002808 0.000003913 -0.000021412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316620 RMS 0.000090173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.220439766 at pt 276 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 11.68633 # 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 -0.357074 1.839498 0.018313 2 6 0 0.729062 0.804262 0.031521 3 6 0 0.535010 -0.456547 0.627715 4 6 0 -0.789710 -0.794626 1.208164 5 1 0 2.120015 2.080536 -1.025516 6 1 0 -0.277893 2.518306 -0.857002 7 6 0 1.967374 1.111153 -0.552171 8 6 0 1.582051 -1.392442 0.633111 9 1 0 -0.964567 -0.256131 2.158065 10 6 0 2.811963 -1.073736 0.056549 11 6 0 3.006094 0.179232 -0.536285 12 1 0 1.431451 -2.372346 1.082237 13 1 0 3.620373 -1.803544 0.062416 14 1 0 3.964118 0.423931 -0.991141 15 16 0 -2.082271 -0.290375 0.004575 16 8 0 -1.698275 1.335769 -0.058965 17 8 0 -1.800925 -0.991203 -1.243280 18 1 0 -0.342219 2.440998 0.952458 19 1 0 -0.892351 -1.869764 1.436447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500527 0.000000 3 C 2.537520 1.408099 0.000000 4 C 2.922589 2.499520 1.485296 0.000000 5 H 2.698824 2.163551 3.417924 4.660728 0.000000 6 H 1.110508 2.177471 3.422710 3.937307 2.443359 7 C 2.501800 1.402960 2.429296 3.785801 1.089523 8 C 3.818850 2.432079 1.404358 2.512632 3.886133 9 H 3.056017 2.918047 2.151946 1.105831 5.010973 10 C 4.304787 2.804635 2.427275 3.791592 3.405744 11 C 3.791433 2.428567 2.804525 4.289479 2.153936 12 H 4.697913 3.418799 2.163442 2.727382 4.974425 13 H 5.393865 3.893749 3.413711 4.666850 4.303574 14 H 4.657846 3.414099 3.892905 5.377797 2.479160 15 S 2.740958 3.017044 2.695567 1.836739 4.933713 16 O 1.434759 2.486494 2.944739 2.640016 4.008521 17 O 3.418945 3.354049 3.040242 2.659093 4.985657 18 H 1.111148 2.162100 3.044792 3.276415 3.178823 19 H 4.007024 3.428295 2.165315 1.103889 5.544410 6 7 8 9 10 6 H 0.000000 7 C 2.667251 0.000000 8 C 4.579714 2.796669 0.000000 9 H 4.154473 4.220323 3.178357 0.000000 10 C 4.825407 2.420250 1.395235 4.398525 0.000000 11 C 4.044588 1.395588 2.421889 4.818216 1.399667 12 H 5.531815 3.885005 1.088396 3.372932 2.155049 13 H 5.892384 3.406696 2.156259 5.273320 1.089119 14 H 4.732764 2.156838 3.407587 5.888286 2.160584 15 S 3.447722 4.321328 3.877740 2.426510 4.956802 16 O 2.013142 3.705494 4.322342 2.826250 5.114812 17 O 3.845190 4.370081 3.889262 3.578962 4.793235 18 H 1.812253 3.060493 4.301170 3.019157 4.806753 19 H 4.989251 4.584593 2.644966 1.769112 4.032334 11 12 13 14 15 11 C 0.000000 12 H 3.407296 0.000000 13 H 2.160366 2.480917 0.000000 14 H 1.088385 4.304935 2.487928 0.000000 15 S 5.138533 4.224003 5.900269 6.169319 0.000000 16 O 4.867905 4.984740 6.177218 5.810601 1.672075 17 O 4.997718 4.214717 5.635176 5.941539 1.458581 18 H 4.306175 5.131376 5.874559 5.137185 3.374413 19 H 4.825756 2.403769 4.717735 5.894023 2.441441 16 17 18 19 16 O 0.000000 17 O 2.613032 0.000000 18 H 2.020741 4.327712 0.000000 19 H 3.627838 2.962822 4.372592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668563 0.7901064 0.6608099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5725970283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000346 -0.000229 -0.000541 Rot= 1.000000 0.000284 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771707244993E-01 A.U. after 15 cycles NFock= 14 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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-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 -0.000128356 0.000018782 -0.000200294 2 6 -0.000025663 -0.000011478 -0.000079702 3 6 0.000024055 -0.000048185 -0.000051801 4 6 0.000016547 -0.000092385 -0.000073788 5 1 0.000002100 -0.000006785 -0.000003621 6 1 -0.000057879 -0.000149304 0.000110310 7 6 0.000031754 -0.000044128 -0.000024666 8 6 0.000049374 0.000029064 0.000038830 9 1 0.000005215 -0.000023798 -0.000015792 10 6 0.000069471 0.000039004 0.000112306 11 6 0.000040173 0.000036283 0.000070917 12 1 0.000003985 0.000006042 0.000005236 13 1 -0.000002507 0.000015804 0.000016486 14 1 -0.000000478 0.000005464 0.000012024 15 16 -0.000085607 -0.000020618 0.000059973 16 8 0.000194999 0.000113176 0.000279247 17 8 -0.000124221 0.000214363 -0.000031581 18 1 -0.000015291 -0.000086621 -0.000204688 19 1 0.000002328 0.000005319 -0.000019395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279247 RMS 0.000084944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262935189 at pt 272 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 11.95212 # 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 -0.357271 1.836255 0.001544 2 6 0 0.728508 0.800477 0.024904 3 6 0 0.535869 -0.459104 0.623638 4 6 0 -0.788464 -0.801929 1.202429 5 1 0 2.120741 2.077819 -1.029417 6 1 0 -0.286746 2.494146 -0.890508 7 6 0 1.968912 1.109267 -0.554053 8 6 0 1.586287 -1.391469 0.636455 9 1 0 -0.961600 -0.270180 2.156645 10 6 0 2.817883 -1.070779 0.064930 11 6 0 3.010646 0.181092 -0.530734 12 1 0 1.436808 -2.370445 1.088031 13 1 0 3.628638 -1.797868 0.076960 14 1 0 3.969987 0.427738 -0.981740 15 16 0 -2.085149 -0.290492 0.007407 16 8 0 -1.700882 1.335926 -0.043499 17 8 0 -1.807650 -0.980119 -1.247697 18 1 0 -0.329454 2.459480 0.921226 19 1 0 -0.889609 -1.878790 1.423561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500765 0.000000 3 C 2.540349 1.407884 0.000000 4 C 2.930540 2.501095 1.485391 0.000000 5 H 2.694769 2.163679 3.417658 4.662356 0.000000 6 H 1.110654 2.176519 3.419213 3.936523 2.447166 7 C 2.499666 1.403262 2.429065 3.786954 1.089549 8 C 3.820829 2.431956 1.404581 2.511439 3.885452 9 H 3.073556 2.923541 2.151329 1.106011 5.016465 10 C 4.305400 2.805118 2.427733 3.791032 3.405477 11 C 3.790218 2.429100 2.804808 4.289921 2.153646 12 H 4.700584 3.418578 2.163464 2.724916 4.973771 13 H 5.394442 3.894209 3.414142 4.665766 4.303344 14 H 4.655742 3.414594 3.893186 5.378247 2.478861 15 S 2.740191 3.017811 2.697759 1.836038 4.936944 16 O 1.434451 2.488638 2.944530 2.637284 4.015874 17 O 3.405314 3.349946 3.043917 2.659625 4.983060 18 H 1.111305 2.162167 3.058672 3.305534 3.155016 19 H 4.013362 3.428267 2.165034 1.103974 5.543831 6 7 8 9 10 6 H 0.000000 7 C 2.668162 0.000000 8 C 4.575792 2.795960 0.000000 9 H 4.169181 4.223584 3.171749 0.000000 10 C 4.822891 2.420019 1.395103 4.393258 0.000000 11 C 4.043817 1.395443 2.421586 4.817094 1.399698 12 H 5.527160 3.884323 1.088419 3.362351 2.154816 13 H 5.889619 3.406508 2.156245 5.265853 1.089094 14 H 4.732668 2.156780 3.407360 5.887029 2.160652 15 S 3.434343 4.325502 3.884236 2.425284 4.965066 16 O 2.014616 3.712065 4.325101 2.822543 5.120861 17 O 3.809363 4.371395 3.903594 3.579017 4.809029 18 H 1.812570 3.046639 4.310565 3.062175 4.806423 19 H 4.984067 4.583730 2.643308 1.769243 4.030417 11 12 13 14 15 11 C 0.000000 12 H 3.407008 0.000000 13 H 2.160437 2.480772 0.000000 14 H 1.088383 4.304739 2.488109 0.000000 15 S 5.145786 4.230618 5.909685 6.177292 0.000000 16 O 4.875401 4.986245 6.183765 5.819266 1.671971 17 O 5.007836 4.232628 5.654791 5.952637 1.458724 18 H 4.295988 5.145452 5.874035 5.121958 3.388197 19 H 4.824352 2.401359 4.715341 5.892472 2.440798 16 17 18 19 16 O 0.000000 17 O 2.612576 0.000000 18 H 2.018387 4.326677 0.000000 19 H 3.625579 2.964123 4.403033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9721583 0.7881378 0.6593600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5160854018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOIRCJMOL.chk" B after Tr= 0.000321 -0.000240 -0.000569 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772094437553E-01 A.U. after 15 cycles NFock= 14 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=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134459 0.000024627 -0.000184698 2 6 -0.000026768 -0.000000482 -0.000070399 3 6 0.000020388 -0.000043042 -0.000045462 4 6 0.000014290 -0.000083645 -0.000065881 5 1 0.000001880 -0.000005770 -0.000002724 6 1 -0.000058514 -0.000154009 0.000127651 7 6 0.000027744 -0.000038196 -0.000017978 8 6 0.000042374 0.000026479 0.000033314 9 1 0.000004863 -0.000022286 -0.000015819 10 6 0.000059055 0.000034366 0.000098922 11 6 0.000034231 0.000034322 0.000064091 12 1 0.000003327 0.000005352 0.000004433 13 1 -0.000002596 0.000013888 0.000014335 14 1 -0.000001003 0.000004984 0.000011015 15 16 -0.000074017 -0.000019879 0.000052213 16 8 0.000217251 0.000118128 0.000248956 17 8 -0.000108884 0.000198192 -0.000022590 18 1 -0.000021162 -0.000099404 -0.000211360 19 1 0.000002001 0.000006373 -0.000018021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248956 RMS 0.000082188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301412719 at pt 359 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 12.21792 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001394 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07180 -12.21792 2 -0.07176 -11.95212 3 -0.07172 -11.68633 4 -0.07167 -11.42054 5 -0.07161 -11.15475 6 -0.07155 -10.88895 7 -0.07147 -10.62315 8 -0.07138 -10.35735 9 -0.07127 -10.09154 10 -0.07115 -9.82573 11 -0.07101 -9.55992 12 -0.07085 -9.29411 13 -0.07067 -9.02830 14 -0.07047 -8.76250 15 -0.07024 -8.49671 16 -0.06999 -8.23092 17 -0.06971 -7.96515 18 -0.06941 -7.69939 19 -0.06907 -7.43364 20 -0.06870 -7.16792 21 -0.06829 -6.90223 22 -0.06783 -6.63656 23 -0.06733 -6.37091 24 -0.06676 -6.10528 25 -0.06613 -5.83966 26 -0.06542 -5.57407 27 -0.06462 -5.30854 28 -0.06370 -5.04318 29 -0.06262 -4.77819 30 -0.06131 -4.51359 31 -0.05963 -4.24902 32 -0.05741 -3.98463 33 -0.05444 -3.72004 34 -0.05054 -3.45481 35 -0.04572 -3.18921 36 -0.04016 -2.92348 37 -0.03413 -2.65770 38 -0.02793 -2.39190 39 -0.02186 -2.12611 40 -0.01622 -1.86031 41 -0.01127 -1.59451 42 -0.00721 -1.32872 43 -0.00416 -1.06295 44 -0.00206 -0.79718 45 -0.00080 -0.53144 46 -0.00017 -0.26575 47 0.00000 0.00000 48 -0.00013 0.26576 49 -0.00044 0.53149 50 -0.00087 0.79725 51 -0.00135 1.06302 52 -0.00185 1.32881 53 -0.00234 1.59459 54 -0.00282 1.86038 55 -0.00327 2.12616 56 -0.00369 2.39195 57 -0.00407 2.65773 58 -0.00442 2.92352 59 -0.00474 3.18931 60 -0.00503 3.45509 61 -0.00529 3.72088 62 -0.00553 3.98667 63 -0.00574 4.25245 64 -0.00594 4.51824 65 -0.00611 4.78403 66 -0.00627 5.04981 67 -0.00642 5.31560 68 -0.00655 5.58138 69 -0.00667 5.84717 70 -0.00678 6.11296 71 -0.00689 6.37874 72 -0.00698 6.64452 73 -0.00706 6.91030 74 -0.00714 7.17607 75 -0.00721 7.44183 76 -0.00727 7.70757 77 -0.00733 7.97331 78 -0.00739 8.23903 79 -0.00744 8.50473 80 -0.00748 8.77042 81 -0.00753 9.03610 82 -0.00757 9.30178 83 -0.00761 9.56746 84 -0.00765 9.83315 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357271 1.836255 0.001544 2 6 0 0.728508 0.800477 0.024904 3 6 0 0.535869 -0.459104 0.623638 4 6 0 -0.788464 -0.801929 1.202429 5 1 0 2.120741 2.077819 -1.029417 6 1 0 -0.286746 2.494146 -0.890508 7 6 0 1.968912 1.109267 -0.554053 8 6 0 1.586287 -1.391469 0.636455 9 1 0 -0.961600 -0.270180 2.156645 10 6 0 2.817883 -1.070779 0.064930 11 6 0 3.010646 0.181092 -0.530734 12 1 0 1.436808 -2.370445 1.088031 13 1 0 3.628638 -1.797868 0.076960 14 1 0 3.969987 0.427738 -0.981740 15 16 0 -2.085149 -0.290492 0.007407 16 8 0 -1.700882 1.335926 -0.043499 17 8 0 -1.807650 -0.980119 -1.247697 18 1 0 -0.329454 2.459480 0.921226 19 1 0 -0.889609 -1.878790 1.423561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500765 0.000000 3 C 2.540349 1.407884 0.000000 4 C 2.930540 2.501095 1.485391 0.000000 5 H 2.694769 2.163679 3.417658 4.662356 0.000000 6 H 1.110654 2.176519 3.419213 3.936523 2.447166 7 C 2.499666 1.403262 2.429065 3.786954 1.089549 8 C 3.820829 2.431956 1.404581 2.511439 3.885452 9 H 3.073556 2.923541 2.151329 1.106011 5.016465 10 C 4.305400 2.805118 2.427733 3.791032 3.405477 11 C 3.790218 2.429100 2.804808 4.289921 2.153646 12 H 4.700584 3.418578 2.163464 2.724916 4.973771 13 H 5.394442 3.894209 3.414142 4.665766 4.303344 14 H 4.655742 3.414594 3.893186 5.378247 2.478861 15 S 2.740191 3.017811 2.697759 1.836038 4.936944 16 O 1.434451 2.488638 2.944530 2.637284 4.015874 17 O 3.405314 3.349946 3.043917 2.659625 4.983060 18 H 1.111305 2.162167 3.058672 3.305534 3.155016 19 H 4.013362 3.428267 2.165034 1.103974 5.543831 6 7 8 9 10 6 H 0.000000 7 C 2.668162 0.000000 8 C 4.575792 2.795960 0.000000 9 H 4.169181 4.223584 3.171749 0.000000 10 C 4.822891 2.420019 1.395103 4.393258 0.000000 11 C 4.043817 1.395443 2.421586 4.817094 1.399698 12 H 5.527160 3.884323 1.088419 3.362351 2.154816 13 H 5.889619 3.406508 2.156245 5.265853 1.089094 14 H 4.732668 2.156780 3.407360 5.887029 2.160652 15 S 3.434343 4.325502 3.884236 2.425284 4.965066 16 O 2.014616 3.712065 4.325101 2.822543 5.120861 17 O 3.809363 4.371395 3.903594 3.579017 4.809029 18 H 1.812570 3.046639 4.310565 3.062175 4.806423 19 H 4.984067 4.583730 2.643308 1.769243 4.030417 11 12 13 14 15 11 C 0.000000 12 H 3.407008 0.000000 13 H 2.160437 2.480772 0.000000 14 H 1.088383 4.304739 2.488109 0.000000 15 S 5.145786 4.230618 5.909685 6.177292 0.000000 16 O 4.875401 4.986245 6.183765 5.819266 1.671971 17 O 5.007836 4.232628 5.654791 5.952637 1.458724 18 H 4.295988 5.145452 5.874035 5.121958 3.388197 19 H 4.824352 2.401359 4.715341 5.892472 2.440798 16 17 18 19 16 O 0.000000 17 O 2.612576 0.000000 18 H 2.018387 4.326677 0.000000 19 H 3.625579 2.964123 4.403033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9721583 0.7881378 0.6593600 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80821 -0.78448 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60552 -0.57989 -0.56726 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52637 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24177 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.13840 0.17021 0.36039 -0.16170 -0.27353 2 1PX -0.03798 0.04336 -0.15345 0.02027 -0.20545 3 1PY -0.07528 -0.04908 -0.07468 -0.01614 0.00833 4 1PZ 0.00181 0.00417 0.00367 0.03120 -0.00251 5 2 C 1S 0.15489 0.37769 0.06918 -0.05809 -0.39549 6 1PX -0.04458 0.07371 -0.13287 -0.09560 0.02481 7 1PY -0.03384 -0.06360 0.07532 -0.15191 -0.09054 8 1PZ 0.01657 0.00541 0.00905 0.10192 0.01420 9 3 C 1S 0.19456 0.34956 -0.04124 0.38889 -0.09625 10 1PX -0.05540 0.10340 -0.08197 -0.09342 0.07893 11 1PY 0.02033 0.04174 0.05774 -0.09868 -0.15021 12 1PZ -0.01210 -0.04633 0.00796 0.07634 0.03021 13 4 C 1S 0.23713 0.08122 0.03028 0.44594 -0.06254 14 1PX -0.02188 0.08526 -0.00480 0.09527 -0.03185 15 1PY 0.04040 0.02002 0.04363 0.00622 -0.02036 16 1PZ -0.08983 -0.00380 0.00683 -0.01735 0.00950 17 5 H 1S 0.01624 0.10328 -0.01906 -0.13360 -0.10108 18 6 H 1S 0.04193 0.06476 0.13037 -0.08935 -0.12503 19 7 C 1S 0.05696 0.34204 -0.09839 -0.30889 -0.19510 20 1PX -0.02530 -0.03235 -0.05442 -0.04054 0.15976 21 1PY -0.01888 -0.10504 0.06084 0.02745 -0.06429 22 1PZ 0.01472 0.05809 -0.00825 0.00287 -0.03394 23 8 C 1S 0.07679 0.32295 -0.16511 0.21087 0.25495 24 1PX -0.03054 0.01046 -0.03569 -0.14388 0.12077 25 1PY 0.03145 0.11503 -0.03527 0.02197 -0.01047 26 1PZ -0.00608 -0.04950 0.02771 0.04290 -0.03877 27 9 H 1S 0.08259 0.03725 0.02933 0.18717 -0.02677 28 10 C 1S 0.03878 0.31540 -0.19846 -0.10289 0.37637 29 1PX -0.02134 -0.09272 0.03951 -0.06187 -0.03181 30 1PY 0.01148 0.08178 -0.03929 -0.08958 0.00574 31 1PZ 0.00213 -0.00059 0.00234 0.05965 0.00921 32 11 C 1S 0.03572 0.31782 -0.18345 -0.29504 0.18303 33 1PX -0.02059 -0.11236 0.03925 0.04789 0.03690 34 1PY -0.00293 -0.02369 0.02874 -0.03853 -0.13771 35 1PZ 0.00814 0.05064 -0.02656 -0.00091 0.04435 36 12 H 1S 0.02611 0.09301 -0.05303 0.10822 0.10440 37 13 H 1S 0.00834 0.08982 -0.06507 -0.03929 0.15808 38 14 H 1S 0.00740 0.09045 -0.05953 -0.11854 0.07472 39 15 S 1S 0.57344 -0.16794 -0.05311 0.02661 0.08317 40 1PX 0.17811 -0.00334 0.03734 0.06847 -0.00461 41 1PY -0.04073 0.06073 0.21288 -0.01443 0.14858 42 1PZ -0.17083 0.11507 0.13645 0.17169 0.01651 43 1D 0 0.03150 -0.02015 -0.03385 -0.01363 -0.01808 44 1D+1 -0.00419 0.00894 0.01180 0.02264 0.00029 45 1D-1 0.04284 -0.02346 -0.02894 -0.02431 -0.00706 46 1D+2 -0.02094 0.01053 -0.00470 0.01394 -0.02258 47 1D-2 -0.00379 0.00557 0.01984 -0.00568 0.01002 48 16 O 1S 0.28675 0.04787 0.62555 -0.17022 0.43314 49 1PX 0.06143 0.06137 0.19135 -0.05801 -0.06421 50 1PY -0.13288 0.03519 -0.00427 -0.04150 -0.09514 51 1PZ -0.00471 0.01362 0.02660 0.02858 0.00326 52 17 O 1S 0.47866 -0.25611 -0.33199 -0.23451 -0.09926 53 1PX -0.02472 0.02605 0.03391 0.03125 0.00103 54 1PY 0.13726 -0.05514 -0.03714 -0.04219 0.01288 55 1PZ 0.23812 -0.09990 -0.10913 -0.03466 -0.01946 56 18 H 1S 0.04504 0.06658 0.13794 -0.06162 -0.12117 57 19 H 1S 0.08334 0.02788 -0.00767 0.19465 -0.01525 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80821 -0.78448 -0.70461 1 1 C 1S 0.29788 0.32567 0.02521 0.07283 -0.19852 2 1PX -0.03304 -0.00855 0.23620 0.04041 -0.02114 3 1PY 0.03821 0.09535 -0.08010 0.11655 -0.11078 4 1PZ -0.00154 0.01813 0.01331 -0.05733 -0.02414 5 2 C 1S 0.02667 -0.18254 0.23769 -0.13991 0.16361 6 1PX -0.12729 -0.16257 -0.06085 0.15990 0.15277 7 1PY 0.02521 0.15963 0.07776 0.26314 0.03058 8 1PZ 0.04090 0.00338 -0.00772 -0.17040 -0.06400 9 3 C 1S 0.07491 -0.19302 -0.16122 -0.25308 -0.12623 10 1PX 0.14837 -0.19330 0.01110 0.06923 -0.10888 11 1PY -0.05412 -0.04817 0.18736 -0.25486 0.13880 12 1PZ -0.02278 0.09188 -0.10116 0.07347 0.02507 13 4 C 1S -0.26094 0.32740 -0.12667 0.09282 0.24587 14 1PX 0.08792 -0.08183 -0.17448 -0.13343 -0.02716 15 1PY -0.02987 -0.02858 0.09738 -0.11365 -0.04402 16 1PZ 0.00160 0.05136 -0.07450 0.05612 0.21176 17 5 H 1S -0.13454 -0.03366 -0.08264 0.24652 0.03863 18 6 H 1S 0.13759 0.16293 -0.01146 0.10596 -0.12048 19 7 C 1S -0.30933 -0.13755 -0.13247 0.31340 0.11181 20 1PX -0.11702 0.12436 -0.21209 -0.03234 -0.23265 21 1PY 0.03973 0.00848 0.02346 0.17266 0.04691 22 1PZ 0.02533 -0.04558 0.06702 -0.06195 0.06511 23 8 C 1S 0.34552 -0.12295 -0.03922 0.32050 -0.14930 24 1PX 0.05176 0.12863 0.23013 0.05226 0.21360 25 1PY -0.00647 -0.07604 -0.02733 -0.17839 -0.03567 26 1PZ -0.01320 -0.01400 -0.07497 0.05399 -0.04764 27 9 H 1S -0.13011 0.17204 -0.05209 0.05156 0.21435 28 10 C 1S 0.16988 0.27187 0.26244 -0.05535 0.20893 29 1PX -0.10910 0.13978 0.02248 -0.16690 0.06757 30 1PY -0.13585 0.04416 -0.09948 -0.18347 -0.12427 31 1PZ 0.09663 -0.06783 0.03307 0.13554 0.03316 32 11 C 1S -0.28324 0.24963 -0.17783 -0.18811 -0.20468 33 1PX 0.03738 0.11636 0.01663 -0.11800 -0.08963 34 1PY -0.14218 -0.12672 -0.19007 0.17602 -0.11969 35 1PZ 0.04677 0.01295 0.07431 -0.03313 0.08380 36 12 H 1S 0.15214 -0.02693 -0.04103 0.24964 -0.07714 37 13 H 1S 0.08224 0.16478 0.16597 -0.02450 0.17947 38 14 H 1S -0.13803 0.15175 -0.11406 -0.11383 -0.18172 39 15 S 1S -0.22251 0.00795 0.35016 0.15174 -0.29712 40 1PX -0.06217 0.06326 0.02733 -0.00555 -0.00024 41 1PY -0.09867 -0.16106 0.11749 -0.01262 -0.02508 42 1PZ -0.16628 0.10979 0.08941 0.06270 0.01736 43 1D 0 0.02257 0.01726 -0.01993 0.00018 0.00751 44 1D+1 -0.02208 0.01702 0.00886 0.00683 0.00717 45 1D-1 0.02553 -0.00731 -0.01548 -0.00967 -0.00134 46 1D+2 0.00962 0.03014 -0.01371 -0.00518 -0.00361 47 1D-2 -0.00219 -0.01244 0.01013 -0.00452 -0.00560 48 16 O 1S -0.03996 -0.24067 -0.19235 -0.00985 0.20684 49 1PX 0.16034 0.17611 -0.12307 -0.03772 -0.05445 50 1PY 0.19219 0.15326 -0.28179 -0.01929 0.09796 51 1PZ -0.02547 0.02880 0.01963 -0.00860 -0.00230 52 17 O 1S 0.29131 -0.02802 -0.32224 -0.11929 0.30771 53 1PX -0.02078 0.01593 -0.00223 -0.01158 0.02597 54 1PY 0.00188 -0.03833 0.06183 0.00845 -0.10208 55 1PZ 0.00094 0.02445 0.07083 0.04526 -0.15470 56 18 H 1S 0.13886 0.18011 -0.00251 0.04492 -0.14355 57 19 H 1S -0.10165 0.17165 -0.11245 0.12374 0.16663 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60552 -0.57989 -0.56726 1 1 C 1S 0.00887 -0.10823 0.03845 -0.00489 -0.06933 2 1PX 0.26120 -0.24166 0.04077 -0.05683 -0.02097 3 1PY -0.11739 -0.25738 -0.01493 0.35228 -0.03243 4 1PZ -0.01009 0.00045 0.43390 0.21754 0.30107 5 2 C 1S 0.06495 0.00211 -0.01744 -0.16372 0.19073 6 1PX -0.19423 -0.12404 -0.07671 0.14848 0.15479 7 1PY 0.16761 -0.17222 -0.00187 -0.07846 0.03262 8 1PZ 0.02227 0.00962 0.22811 0.12788 0.03718 9 3 C 1S 0.07895 0.03196 -0.09510 0.20777 -0.04343 10 1PX -0.16516 -0.17449 0.05145 -0.06449 0.13326 11 1PY -0.04997 0.14679 0.18270 -0.01064 0.01018 12 1PZ 0.11999 -0.11029 0.06297 0.10756 -0.05045 13 4 C 1S -0.02796 -0.04666 -0.00635 -0.02164 -0.05163 14 1PX 0.26138 -0.00901 -0.11768 0.20118 -0.14006 15 1PY 0.06462 0.12859 0.23852 0.13212 -0.24882 16 1PZ 0.01765 -0.25622 0.17836 -0.10022 -0.03651 17 5 H 1S 0.16147 0.17346 -0.04351 0.24549 -0.09351 18 6 H 1S -0.01752 -0.16288 -0.21592 0.02933 -0.21920 19 7 C 1S -0.00092 0.12166 -0.00730 0.13427 -0.03489 20 1PX 0.03176 0.13556 0.21611 0.03797 -0.20466 21 1PY 0.22849 0.10704 -0.06945 0.25057 -0.01414 22 1PZ -0.09975 -0.14273 0.04404 -0.04796 0.13446 23 8 C 1S 0.05144 0.00932 0.09746 -0.13775 0.03226 24 1PX -0.08262 0.14542 0.18274 -0.01215 -0.18017 25 1PY -0.21003 -0.17427 -0.04858 0.19345 -0.18143 26 1PZ 0.13201 -0.02873 0.02873 -0.03242 0.14130 27 9 H 1S -0.01102 -0.12640 0.18949 -0.04478 -0.10863 28 10 C 1S 0.01634 0.04391 -0.06571 0.14790 -0.07914 29 1PX 0.21718 0.02432 -0.20412 0.17381 0.23708 30 1PY -0.14955 -0.27224 -0.02015 -0.12697 -0.04736 31 1PZ -0.00914 0.07948 0.12239 0.02131 -0.05599 32 11 C 1S 0.07062 -0.06365 0.04047 -0.15700 0.04728 33 1PX 0.28460 0.00577 -0.08841 -0.03069 0.26527 34 1PY 0.05030 0.18572 0.18898 -0.02193 -0.03127 35 1PZ -0.11900 -0.10631 -0.00146 0.05846 -0.05522 36 12 H 1S 0.18725 0.08274 0.06590 -0.20297 0.19400 37 13 H 1S 0.17747 0.15621 -0.12526 0.22500 0.10393 38 14 H 1S 0.23488 0.02917 -0.00260 -0.12013 0.19929 39 15 S 1S -0.14037 -0.01168 -0.02142 0.07915 0.06591 40 1PX -0.02222 0.16948 -0.00698 -0.08880 -0.09762 41 1PY 0.24805 -0.19114 0.09901 -0.01752 -0.20796 42 1PZ -0.11201 0.06343 0.11611 -0.03470 0.07253 43 1D 0 -0.02478 0.00533 -0.00166 0.01052 0.00471 44 1D+1 -0.01231 0.00472 0.01363 0.00021 0.00567 45 1D-1 -0.00512 0.00638 0.01737 0.03017 0.03471 46 1D+2 -0.02929 0.04200 -0.01052 0.00338 -0.00858 47 1D-2 0.02035 -0.00539 0.01531 -0.01464 -0.02164 48 16 O 1S 0.01752 -0.08722 -0.04466 0.05738 0.12717 49 1PX -0.18454 0.37866 -0.02820 -0.21283 -0.07183 50 1PY -0.27491 0.13314 -0.10840 0.15394 0.21667 51 1PZ -0.04380 0.03554 0.32847 0.13793 0.24051 52 17 O 1S 0.15091 -0.08014 0.18419 -0.08042 -0.07080 53 1PX 0.01893 0.08667 0.01424 -0.08274 -0.09301 54 1PY 0.04396 -0.04836 -0.06494 0.04566 -0.10972 55 1PZ -0.17335 0.11732 -0.15100 0.09671 0.17221 56 18 H 1S -0.03711 -0.15851 0.25529 0.25917 0.12171 57 19 H 1S -0.06035 -0.13218 -0.12056 -0.12919 0.15162 16 17 18 19 20 O O O O O Eigenvalues -- -0.54735 -0.52822 -0.52637 -0.51490 -0.49034 1 1 C 1S -0.01552 -0.01925 -0.01657 -0.03427 0.05548 2 1PX -0.05984 -0.02547 -0.08366 -0.14664 -0.15597 3 1PY 0.07300 -0.10761 -0.33985 0.10719 0.08033 4 1PZ -0.19410 -0.06308 0.18802 -0.11552 0.06175 5 2 C 1S 0.07571 -0.01287 -0.02763 -0.04861 -0.04646 6 1PX 0.02020 -0.06820 -0.01351 0.26948 0.12797 7 1PY -0.15367 0.00156 0.23585 0.02094 -0.17712 8 1PZ 0.12112 -0.00146 0.03169 -0.11517 0.00021 9 3 C 1S 0.01011 0.03914 -0.03103 -0.00256 0.02554 10 1PX 0.08871 0.34645 0.02446 0.03257 0.23536 11 1PY 0.26386 -0.03869 -0.13749 -0.08888 -0.02118 12 1PZ 0.06596 -0.07341 0.22943 0.09882 -0.09529 13 4 C 1S 0.00330 -0.02843 -0.03146 -0.02643 -0.03325 14 1PX -0.02011 -0.28269 0.20100 -0.06262 -0.12302 15 1PY 0.17244 0.04869 -0.00287 0.51312 -0.22184 16 1PZ 0.38554 0.17002 0.19801 0.01928 0.15645 17 5 H 1S -0.05520 0.26719 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0.01243 36 37 38 39 40 V V V V V Eigenvalues -- 0.11516 0.12388 0.13862 0.16081 0.16983 1 1 C 1S -0.25059 0.21587 0.09884 0.18253 -0.04362 2 1PX 0.42453 0.28111 0.39737 0.04845 -0.16430 3 1PY 0.38733 -0.31891 -0.16336 -0.16525 0.11591 4 1PZ -0.00483 -0.00982 0.02273 -0.05776 -0.07942 5 2 C 1S 0.07227 -0.14377 -0.15906 -0.33734 0.24739 6 1PX -0.04720 0.37373 0.13719 0.29450 0.07817 7 1PY 0.13435 -0.21901 -0.33021 0.25298 0.20331 8 1PZ -0.20118 -0.05367 0.06663 -0.17124 -0.10660 9 3 C 1S 0.02505 -0.13259 0.21918 0.34414 0.32294 10 1PX 0.07397 0.40102 -0.24886 -0.20769 0.07978 11 1PY 0.16931 0.01587 -0.25654 0.35319 -0.20222 12 1PZ 0.00820 -0.12093 0.19219 -0.12142 0.07132 13 4 C 1S 0.03976 0.16930 -0.12978 -0.11920 -0.02825 14 1PX 0.02513 0.32154 -0.32798 -0.16098 -0.14670 15 1PY 0.05236 0.09461 -0.12870 0.05579 -0.22421 16 1PZ -0.04018 -0.20372 0.19124 0.16479 -0.01646 17 5 H 1S -0.04532 0.04469 0.09085 -0.21325 -0.10080 18 6 H 1S -0.11673 -0.00595 0.01916 -0.11102 -0.09630 19 7 C 1S 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-0.23133 39 15 S 1S 0.05836 0.00244 0.03606 0.00485 -0.00754 40 1PX -0.05052 -0.02773 0.04087 0.03559 0.00038 41 1PY 0.28435 0.02581 0.11033 -0.02989 0.00922 42 1PZ -0.02452 0.01447 -0.04669 -0.00961 -0.00996 43 1D 0 0.10298 -0.00095 0.09385 -0.00010 -0.00226 44 1D+1 0.00090 0.00651 0.01862 -0.00401 0.01422 45 1D-1 0.05925 0.02533 -0.02675 -0.01135 -0.02546 46 1D+2 0.22453 0.07164 0.08784 -0.06069 -0.09212 47 1D-2 -0.04077 -0.04060 -0.04144 0.02354 -0.02687 48 16 O 1S 0.09769 0.01660 0.04293 -0.01398 -0.02220 49 1PX 0.45275 -0.02050 0.11832 -0.08048 -0.01145 50 1PY 0.18787 0.05125 0.12146 0.00947 -0.02948 51 1PZ 0.00935 -0.00294 0.01320 0.00650 0.01286 52 17 O 1S 0.02031 0.00714 -0.00537 -0.00825 0.00028 53 1PX -0.00270 -0.00164 -0.00865 -0.00058 0.00513 54 1PY -0.09415 -0.00142 -0.06710 0.00039 0.00530 55 1PZ 0.07296 0.01628 0.01023 -0.01984 0.00017 56 18 H 1S -0.03147 0.02453 -0.01277 0.00624 0.04383 57 19 H 1S 0.09056 0.04701 -0.11701 0.13050 -0.23854 41 42 43 44 45 V V V V V Eigenvalues -- 0.17444 0.17879 0.18104 0.18814 0.19308 1 1 C 1S -0.00968 -0.08259 0.01333 -0.05859 0.12767 2 1PX 0.09907 -0.01862 -0.00018 -0.05976 -0.04438 3 1PY -0.06025 -0.07365 -0.07087 -0.05934 0.08048 4 1PZ 0.05202 -0.02516 -0.15551 -0.13629 0.58689 5 2 C 1S -0.03083 0.35858 0.06846 0.16813 0.08469 6 1PX -0.07604 0.23698 0.22560 0.12632 0.11467 7 1PY -0.24125 -0.15536 0.04389 -0.00224 0.03097 8 1PZ 0.11112 -0.00733 -0.09112 0.00107 -0.14901 9 3 C 1S -0.03774 -0.31440 -0.00971 0.11968 0.06418 10 1PX 0.02649 -0.29912 0.01346 0.19074 0.07434 11 1PY -0.19512 -0.06712 0.11247 -0.26570 -0.01271 12 1PZ 0.09548 0.11372 -0.00578 -0.02029 0.00757 13 4 C 1S 0.01801 0.05963 -0.02745 0.03829 0.01109 14 1PX -0.01637 -0.03652 0.03788 -0.01961 0.00016 15 1PY -0.14819 0.05351 -0.31137 0.34030 0.01329 16 1PZ -0.04304 0.13284 -0.20187 0.15776 -0.00037 17 5 H 1S -0.10693 -0.01061 -0.00648 0.01326 -0.04250 18 6 H 1S 0.08718 0.09333 -0.10944 -0.03977 0.33652 19 7 C 1S -0.04992 -0.06650 -0.23469 -0.28593 -0.10072 20 1PX -0.31054 0.37413 0.06874 -0.05151 0.11188 21 1PY 0.20601 -0.04630 0.16362 0.21285 0.09129 22 1PZ 0.02944 -0.11831 -0.09678 -0.08566 -0.04534 23 8 C 1S -0.01674 0.14673 -0.20243 -0.23717 -0.14838 24 1PX 0.20018 -0.23359 -0.31485 0.06214 -0.07671 25 1PY 0.01388 0.17325 -0.07652 -0.24763 -0.09078 26 1PZ -0.08456 0.01755 0.12882 0.10443 0.05747 27 9 H 1S 0.10753 -0.19901 0.37163 -0.33463 -0.01206 28 10 C 1S 0.11565 0.17199 0.14349 0.09582 0.12708 29 1PX 0.12787 -0.04203 -0.35039 -0.12744 -0.11874 30 1PY 0.40688 0.19133 -0.03373 -0.03665 -0.01009 31 1PZ -0.21367 -0.06970 0.14342 0.05261 0.04902 32 11 C 1S -0.07486 -0.20598 0.06890 0.17831 0.01068 33 1PX -0.14063 0.23834 -0.16318 -0.20631 -0.01744 34 1PY 0.50545 0.09295 0.05448 0.15842 0.04239 35 1PZ -0.16577 -0.12068 0.03556 0.01059 -0.02288 36 12 H 1S 0.11342 -0.00245 0.00604 -0.08055 0.00571 37 13 H 1S 0.09907 0.02882 0.13399 -0.00630 -0.02212 38 14 H 1S 0.00146 -0.13507 0.10050 0.00610 -0.01170 39 15 S 1S 0.00328 0.00471 -0.00400 0.00225 -0.00685 40 1PX 0.00160 0.00330 0.00775 -0.01612 -0.00346 41 1PY 0.03014 -0.00495 0.02190 -0.02842 -0.00359 42 1PZ 0.00015 -0.00819 0.01567 -0.02783 0.01609 43 1D 0 0.03041 0.01889 -0.04026 0.04095 0.02099 44 1D+1 -0.00698 0.01943 -0.05210 0.12919 0.00384 45 1D-1 -0.02063 -0.00438 0.00228 0.01959 -0.04555 46 1D+2 0.04959 0.00360 -0.01663 -0.03318 -0.05073 47 1D-2 -0.04688 0.02007 -0.07914 0.07734 -0.00171 48 16 O 1S 0.01253 -0.00272 -0.00979 -0.00906 -0.00472 49 1PX 0.03194 0.00052 -0.00948 -0.02433 -0.01898 50 1PY 0.02023 0.00267 0.00385 -0.00943 -0.01867 51 1PZ -0.00115 0.00506 0.01613 0.01391 -0.06374 52 17 O 1S 0.00292 -0.00284 0.00533 -0.00852 0.00547 53 1PX -0.00942 0.00702 -0.02392 0.04424 0.00195 54 1PY -0.01446 -0.00668 0.00848 -0.00338 0.00762 55 1PZ 0.01098 -0.00127 0.00004 -0.00590 0.01208 56 18 H 1S -0.00790 0.12305 0.15628 0.18342 -0.58554 57 19 H 1S -0.17672 -0.01969 -0.27807 0.28154 -0.00038 46 47 48 49 50 V V V V V Eigenvalues -- 0.20037 0.20229 0.20957 0.21105 0.21652 1 1 C 1S 0.18330 -0.39833 -0.13149 0.09522 -0.07839 2 1PX 0.01072 -0.02510 -0.06264 0.01168 0.07050 3 1PY 0.21192 -0.27495 -0.02622 0.06979 -0.04796 4 1PZ -0.12897 0.09874 0.02025 -0.00420 0.03801 5 2 C 1S -0.00616 -0.05364 0.03426 0.09035 -0.02622 6 1PX -0.15352 -0.08093 -0.03013 0.08977 -0.01021 7 1PY -0.06439 0.09521 0.15438 -0.04557 -0.02920 8 1PZ 0.09058 -0.01290 -0.05108 -0.02643 0.00339 9 3 C 1S -0.01563 0.08715 0.11571 0.03626 -0.01532 10 1PX 0.12864 0.04146 0.07434 -0.14125 -0.06404 11 1PY -0.11119 0.00590 -0.06217 -0.11608 0.01916 12 1PZ 0.00058 -0.00353 -0.01349 0.12754 0.02132 13 4 C 1S -0.07118 -0.22256 0.06813 -0.37916 -0.20137 14 1PX 0.03812 -0.00018 -0.01382 -0.10450 0.06126 15 1PY 0.10885 0.07162 -0.04749 0.15322 -0.03505 16 1PZ -0.08910 -0.13540 0.07074 -0.20752 -0.10711 17 5 H 1S -0.15761 -0.16071 0.39616 0.32244 -0.03725 18 6 H 1S -0.31829 0.48507 0.10367 -0.11038 0.08984 19 7 C 1S 0.29217 0.15739 -0.15956 -0.23375 0.04024 20 1PX 0.07026 0.02962 0.09203 0.00206 -0.01534 21 1PY -0.08299 0.01196 -0.32621 -0.15290 0.01296 22 1PZ 0.00148 -0.01485 0.10847 0.07112 0.00381 23 8 C 1S -0.24459 -0.10040 -0.30435 0.00446 0.04742 24 1PX -0.13662 -0.04189 0.12510 0.08492 -0.01100 25 1PY -0.08416 -0.04055 0.19565 0.05012 0.01318 26 1PZ 0.08829 0.02958 -0.11696 -0.05867 -0.00314 27 9 H 1S 0.07402 0.20722 -0.07539 0.30527 0.21639 28 10 C 1S 0.41161 0.18193 -0.00680 -0.08356 -0.04466 29 1PX -0.07030 0.01827 -0.04535 -0.00905 -0.02293 30 1PY 0.06372 -0.05772 0.08005 0.08618 0.01617 31 1PZ -0.00882 0.01624 -0.02024 -0.02935 0.00236 32 11 C 1S -0.37748 -0.08375 -0.25368 0.06206 0.04705 33 1PX 0.09331 0.05918 -0.07574 0.04711 0.06178 34 1PY 0.04482 -0.00658 -0.03951 0.07624 -0.00806 35 1PZ -0.04408 -0.01713 0.04588 -0.05184 -0.02043 36 12 H 1S 0.06646 0.01975 0.45600 0.05044 -0.03200 37 13 H 1S -0.23732 -0.19221 0.07257 0.12104 0.05775 38 14 H 1S 0.20171 0.01729 0.27162 -0.12672 -0.08769 39 15 S 1S -0.00146 -0.00711 0.00575 -0.00843 0.05089 40 1PX -0.01086 0.02760 -0.01460 0.03693 -0.05557 41 1PY -0.01337 0.00972 0.00519 -0.00048 0.01654 42 1PZ 0.00097 0.00535 -0.00314 0.00127 0.02445 43 1D 0 -0.06089 0.01184 0.11650 -0.24010 0.19172 44 1D+1 0.03391 -0.15117 0.14522 -0.27152 0.70517 45 1D-1 0.06878 -0.02892 -0.04589 0.12894 0.24937 46 1D+2 -0.07327 0.21983 -0.03388 -0.03683 -0.40063 47 1D-2 0.04680 -0.01321 -0.01155 0.07522 0.12447 48 16 O 1S 0.00430 0.00128 -0.00469 -0.00626 -0.00158 49 1PX -0.00109 0.02002 0.01220 -0.00841 0.06369 50 1PY -0.00293 0.00902 -0.00993 0.03621 0.08514 51 1PZ 0.00408 -0.00537 0.00191 -0.01393 -0.04469 52 17 O 1S -0.00178 0.00141 -0.00013 -0.00338 -0.00927 53 1PX 0.01519 -0.04791 0.03303 -0.05444 0.17302 54 1PY 0.02271 -0.02577 -0.01462 0.03533 0.02604 55 1PZ -0.01485 0.00905 0.01311 -0.04108 -0.03485 56 18 H 1S -0.12017 0.30499 0.07902 -0.09303 0.03547 57 19 H 1S 0.15216 0.23359 -0.11140 0.39150 0.11777 51 52 53 54 55 V V V V V Eigenvalues -- 0.22071 0.22261 0.22379 0.22715 0.23755 1 1 C 1S -0.02783 0.10167 -0.03743 -0.08184 0.03923 2 1PX -0.02460 -0.06899 0.04587 0.00708 -0.03526 3 1PY 0.02413 0.06107 -0.00017 -0.03356 -0.01543 4 1PZ 0.00775 -0.06157 0.00325 0.01047 0.00316 5 2 C 1S 0.09141 -0.00644 0.01442 -0.16805 -0.00819 6 1PX -0.01947 -0.06071 -0.08226 -0.12106 0.01242 7 1PY -0.00484 -0.03061 -0.10108 0.13629 0.00910 8 1PZ 0.00818 0.04725 0.06990 -0.01141 -0.00741 9 3 C 1S 0.06991 -0.01547 -0.04727 0.13438 0.00732 10 1PX 0.04190 0.02473 0.06056 0.16496 0.01459 11 1PY -0.13852 -0.05290 -0.12358 0.09030 0.01751 12 1PZ 0.04322 0.00349 0.03163 -0.10175 0.00336 13 4 C 1S -0.05886 -0.12367 0.11145 0.14465 0.06454 14 1PX -0.03540 0.08143 -0.03673 0.00322 -0.03530 15 1PY 0.04794 0.03278 0.00027 -0.02972 -0.09326 16 1PZ -0.01685 -0.03663 0.02944 0.05732 -0.04155 17 5 H 1S -0.30269 0.00164 -0.20305 0.21461 0.00854 18 6 H 1S 0.02436 -0.11762 0.02658 0.06181 -0.01382 19 7 C 1S 0.22558 0.06574 0.15258 0.05492 -0.00937 20 1PX 0.19901 -0.05008 -0.05181 -0.06527 -0.00040 21 1PY 0.10830 -0.02955 0.13280 -0.27656 -0.00190 22 1PZ -0.11989 0.02676 -0.03875 0.14143 0.00086 23 8 C 1S -0.01517 -0.14581 -0.31550 -0.02956 -0.00351 24 1PX 0.17614 -0.03245 -0.00244 -0.06373 -0.00382 25 1PY -0.10588 0.05288 0.25096 -0.30346 -0.00623 26 1PZ -0.01916 -0.00560 -0.10005 0.14901 -0.00028 27 9 H 1S 0.02284 0.09545 -0.08890 -0.10864 0.02038 28 10 C 1S -0.35161 -0.01889 -0.05807 0.08425 0.00508 29 1PX -0.23890 -0.17105 -0.15277 -0.25343 -0.00101 30 1PY 0.26004 0.01127 -0.14848 0.24915 -0.00024 31 1PZ -0.02125 0.05549 0.11646 -0.01455 0.00150 32 11 C 1S -0.19523 0.16059 0.25544 -0.04508 0.00170 33 1PX -0.02167 0.24523 0.19604 0.32607 -0.00116 34 1PY -0.22341 0.01143 -0.08325 0.11884 0.00453 35 1PZ 0.10388 -0.09284 -0.03650 -0.16654 -0.00140 36 12 H 1S -0.05295 0.13229 0.44375 -0.25662 0.00098 37 13 H 1S 0.53578 0.12700 0.04835 0.23622 -0.00280 38 14 H 1S 0.22996 -0.32946 -0.31480 -0.28729 -0.00164 39 15 S 1S -0.00450 -0.02631 0.00983 0.00606 -0.01111 40 1PX 0.00650 0.00539 -0.00303 -0.00609 -0.00802 41 1PY 0.00027 -0.03876 0.01669 0.00754 0.04227 42 1PZ -0.00475 0.01291 -0.00983 -0.00503 -0.01800 43 1D 0 -0.00987 0.50112 -0.30126 -0.16310 0.11775 44 1D+1 -0.06097 0.08577 -0.07516 -0.01135 -0.04103 45 1D-1 -0.01608 -0.49327 0.27658 0.15772 0.12452 46 1D+2 0.02470 0.23467 -0.06851 -0.00370 0.29984 47 1D-2 0.02232 -0.06370 0.02254 -0.02241 0.91089 48 16 O 1S -0.00092 0.01029 -0.00083 -0.00089 -0.01490 49 1PX 0.00065 -0.06913 0.03701 0.02164 -0.08838 50 1PY -0.00444 -0.12806 0.05908 0.02476 0.03055 51 1PZ 0.00183 0.04878 -0.02221 -0.01242 -0.00854 52 17 O 1S -0.00025 0.00886 -0.00432 -0.00167 0.00394 53 1PX -0.01138 -0.00192 -0.00817 -0.00184 0.05978 54 1PY -0.00331 -0.09196 0.05069 0.02641 -0.04077 55 1PZ 0.00113 0.09226 -0.04821 -0.02300 0.04787 56 18 H 1S 0.00204 -0.03863 0.01837 0.05254 -0.01738 57 19 H 1S 0.07581 0.10388 -0.09082 -0.10653 -0.09709 56 57 V V Eigenvalues -- 0.24177 0.27440 1 1 C 1S 0.09816 0.02961 2 1PX -0.10762 -0.04229 3 1PY 0.03025 0.00569 4 1PZ 0.00917 0.00494 5 2 C 1S 0.03461 0.00616 6 1PX 0.02841 -0.00160 7 1PY 0.01538 0.00443 8 1PZ -0.01127 -0.00075 9 3 C 1S 0.02540 -0.00539 10 1PX -0.04912 0.01168 11 1PY -0.01155 0.00330 12 1PZ 0.01769 0.00112 13 4 C 1S -0.10064 0.04804 14 1PX 0.01921 -0.02937 15 1PY -0.04890 0.01296 16 1PZ 0.08052 -0.04040 17 5 H 1S 0.00888 0.00063 18 6 H 1S -0.04869 -0.00832 19 7 C 1S -0.02762 -0.00123 20 1PX 0.02127 0.00133 21 1PY 0.00773 0.00083 22 1PZ -0.01208 -0.00080 23 8 C 1S 0.01305 -0.00111 24 1PX 0.01706 -0.00188 25 1PY 0.00973 -0.00162 26 1PZ -0.01008 0.00041 27 9 H 1S 0.02565 -0.00701 28 10 C 1S -0.01455 0.00103 29 1PX 0.01618 -0.00080 30 1PY -0.00031 -0.00041 31 1PZ -0.00541 0.00064 32 11 C 1S -0.00400 0.00023 33 1PX -0.02342 -0.00019 34 1PY -0.00394 0.00016 35 1PZ 0.01042 0.00004 36 12 H 1S 0.00105 0.00014 37 13 H 1S -0.00025 -0.00034 38 14 H 1S 0.02136 -0.00008 39 15 S 1S -0.02089 0.06447 40 1PX 0.03335 -0.00276 41 1PY -0.12264 -0.14757 42 1PZ 0.05505 -0.20661 43 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0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84621 37 13 H 1S 0.00000 0.85443 38 14 H 1S 0.00000 0.00000 0.85009 39 15 S 1S 0.00000 0.00000 0.00000 1.83437 40 1PX 0.00000 0.00000 0.00000 0.00000 1.07171 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.72567 42 1PZ 0.00000 0.78287 43 1D 0 0.00000 0.00000 0.08598 44 1D+1 0.00000 0.00000 0.00000 0.08731 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.08842 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.07284 47 1D-2 0.00000 0.02808 48 16 O 1S 0.00000 0.00000 1.86245 49 1PX 0.00000 0.00000 0.00000 1.36494 50 1PY 0.00000 0.00000 0.00000 0.00000 1.45074 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.90774 52 17 O 1S 0.00000 1.88394 53 1PX 0.00000 0.00000 1.77122 54 1PY 0.00000 0.00000 0.00000 1.58538 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.43462 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86074 57 19 H 1S 0.00000 0.81078 Gross orbital populations: 1 1 1 C 1S 1.09685 2 1PX 0.79355 3 1PY 0.98819 4 1PZ 1.13239 5 2 C 1S 1.10108 6 1PX 0.98622 7 1PY 0.99312 8 1PZ 1.03090 9 3 C 1S 1.07875 10 1PX 0.92005 11 1PY 0.95021 12 1PZ 0.95050 13 4 C 1S 1.13317 14 1PX 1.11206 15 1PY 1.20081 16 1PZ 1.16304 17 5 H 1S 0.85288 18 6 H 1S 0.85355 19 7 C 1S 1.10515 20 1PX 0.97164 21 1PY 1.04995 22 1PZ 0.99846 23 8 C 1S 1.10822 24 1PX 0.98760 25 1PY 1.05920 26 1PZ 1.03923 27 9 H 1S 0.80711 28 10 C 1S 1.10528 29 1PX 1.01961 30 1PY 1.01174 31 1PZ 0.97454 32 11 C 1S 1.10479 33 1PX 1.04939 34 1PY 0.98686 35 1PZ 1.02340 36 12 H 1S 0.84621 37 13 H 1S 0.85443 38 14 H 1S 0.85009 39 15 S 1S 1.83437 40 1PX 1.07171 41 1PY 0.72567 42 1PZ 0.78287 43 1D 0 0.08598 44 1D+1 0.08731 45 1D-1 0.08842 46 1D+2 0.07284 47 1D-2 0.02808 48 16 O 1S 1.86245 49 1PX 1.36494 50 1PY 1.45074 51 1PZ 1.90774 52 17 O 1S 1.88394 53 1PX 1.77122 54 1PY 1.58538 55 1PZ 1.43462 56 18 H 1S 0.86074 57 19 H 1S 0.81078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.010969 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.111315 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899499 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.609074 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852885 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853555 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.125212 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.194254 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.807115 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.111158 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.164440 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846206 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 0.854430 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850091 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777247 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585867 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675160 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860744 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.810779 Mulliken charges: 1 1 C -0.010969 2 C -0.111315 3 C 0.100501 4 C -0.609074 5 H 0.147115 6 H 0.146445 7 C -0.125212 8 C -0.194254 9 H 0.192885 10 C -0.111158 11 C -0.164440 12 H 0.153794 13 H 0.145570 14 H 0.149909 15 S 1.222753 16 O -0.585867 17 O -0.675160 18 H 0.139256 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274732 2 C -0.111315 3 C 0.100501 4 C -0.226968 7 C 0.021903 8 C -0.040460 10 C 0.034412 11 C -0.014531 15 S 1.222753 16 O -0.585867 17 O -0.675160 APT charges: 1 1 C -0.010969 2 C -0.111315 3 C 0.100501 4 C -0.609074 5 H 0.147115 6 H 0.146445 7 C -0.125212 8 C -0.194254 9 H 0.192885 10 C -0.111158 11 C -0.164440 12 H 0.153794 13 H 0.145570 14 H 0.149909 15 S 1.222753 16 O -0.585867 17 O -0.675160 18 H 0.139256 19 H 0.189221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.274732 2 C -0.111315 3 C 0.100501 4 C -0.226968 7 C 0.021903 8 C -0.040460 10 C 0.034412 11 C -0.014531 15 S 1.222753 16 O -0.585867 17 O -0.675160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7461 Y= 0.9013 Z= 3.7639 Tot= 3.9416 N-N= 3.445160854018D+02 E-N=-6.173541889944D+02 KE=-3.445377352473D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160612 -0.946816 2 O -1.103384 -1.079042 3 O -1.066608 -0.930362 4 O -0.999374 -0.990459 5 O -0.981919 -0.939562 6 O -0.920229 -0.884582 7 O -0.864859 -0.843793 8 O -0.808205 -0.729557 9 O -0.784476 -0.773750 10 O -0.704606 -0.677328 11 O -0.649154 -0.585667 12 O -0.614000 -0.546831 13 O -0.605521 -0.563891 14 O -0.579894 -0.574286 15 O -0.567261 -0.527909 16 O -0.547350 -0.484174 17 O -0.528225 -0.507400 18 O -0.526367 -0.456197 19 O -0.514896 -0.487288 20 O -0.490340 -0.426838 21 O -0.477014 -0.449577 22 O -0.468105 -0.387540 23 O -0.447664 -0.433649 24 O -0.439972 -0.360051 25 O -0.406693 -0.299230 26 O -0.398218 -0.294317 27 O -0.359301 -0.384734 28 O -0.351567 -0.381438 29 O -0.323500 -0.280619 30 V 0.000633 -0.244977 31 V 0.004608 -0.274509 32 V 0.011890 -0.160574 33 V 0.030055 -0.154382 34 V 0.053171 -0.121442 35 V 0.090119 -0.236929 36 V 0.115160 -0.137754 37 V 0.123884 -0.211234 38 V 0.138620 -0.195345 39 V 0.160813 -0.229684 40 V 0.169832 -0.217465 41 V 0.174435 -0.173055 42 V 0.178790 -0.214514 43 V 0.181035 -0.221548 44 V 0.188141 -0.220739 45 V 0.193079 -0.243363 46 V 0.200373 -0.248420 47 V 0.202286 -0.261644 48 V 0.209569 -0.247689 49 V 0.211050 -0.232283 50 V 0.216524 -0.130309 51 V 0.220709 -0.229565 52 V 0.222611 -0.147359 53 V 0.223792 -0.208093 54 V 0.227153 -0.189567 55 V 0.237554 -0.121035 56 V 0.241774 -0.103812 57 V 0.274400 -0.031708 Total kinetic energy from orbitals=-3.445377352473D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.263 -2.018 97.427 -11.226 -8.923 52.368 This type of calculation cannot be archived. THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 4 minutes 14.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 16:18:14 2018.